Gaussian 09 GINC-KIMIK2110 CBGUSER 000005517 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 389.2235095999997 0 1 AuxInfo=1/0/N:28,25,12,14,27,19,13,21,29,11,18,22,24,16,23,20,17,15,26,3,2,1,8,9,7,10,4,5,6/CRV:1.3,2.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,27.1,29.1/rA:44FFFO1OO1NNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s7s11;s7s12;s7s9;s1s15;s9s10;s17;s16s18;s4s18;s10;s20s21;s10;s2s23;s23;s5s6s22;s24;s25;s3s27s28;s11;s12;s12;s13;s13;s14;s14;s8;s8;s19;s21;s25;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28316.inp" -scrdir="/scratch/" chk=000005517.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005517 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 19 19 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 20 21 21 22 23 23 24 25 25 27 27 28 28 16 24 29 20 26 44 26 13 14 15 11 37 38 15 17 17 21 23 12 13 30 14 31 32 33 34 35 36 16 19 18 19 20 39 22 22 40 26 24 25 27 28 41 29 42 29 43 1.3388 1.3406 1.3394 1.2246 1.3498 0.981 1.2185 1.4631 1.4622 1.3783 1.4527 1.0194 1.0194 1.3527 1.3605 1.4423 1.3923 1.436 1.5252 1.5329 1.0976 1.5287 1.0979 1.0942 1.0967 1.0959 1.0958 1.0949 1.3796 1.386 1.4052 1.3981 1.4812 1.0862 1.4795 1.3381 1.0872 1.4638 1.3996 1.3995 1.395 1.3948 1.0872 1.3948 1.0859 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 13 13 14 11 11 37 15 17 17 21 8 8 8 12 12 13 11 11 11 14 14 31 7 7 7 11 11 33 7 7 7 12 12 35 7 7 9 1 1 15 9 9 10 17 17 19 16 16 18 4 4 18 10 10 22 20 20 21 10 10 24 2 2 23 23 23 28 5 5 6 24 24 29 25 25 29 3 3 27 5 7 7 7 8 8 8 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 44 14 15 15 37 38 38 17 21 23 23 12 13 30 13 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 9 16 16 15 19 19 10 18 18 19 20 20 18 39 39 18 22 22 22 40 40 21 26 26 24 25 25 23 27 27 28 41 41 6 22 22 29 42 42 29 43 43 27 28 28 112.0728 111.6593 124.2011 124.1391 109.9864 109.5572 105.9478 118.8455 117.9236 122.5133 119.563 113.4638 113.0559 109.0205 102.6427 109.0425 109.4016 102.6479 110.8919 113.0587 109.7789 112.3646 108.0478 103.4017 109.4012 112.3862 112.0624 110.6583 108.8863 103.7715 110.8342 113.611 110.67 106.9123 110.7486 118.4657 117.4462 124.0881 121.8807 120.5259 117.5924 120.681 119.9835 119.3099 119.8725 120.9832 119.1389 119.6041 118.9587 121.4363 121.5486 121.5298 116.9213 126.8149 112.4 120.7844 118.0221 123.494 118.4801 120.4295 120.2141 119.3564 120.1438 119.5435 120.3127 120.3229 120.3982 119.2789 125.7794 109.6521 124.5685 120.0005 119.9916 120.008 120.0003 120.0224 119.9772 119.9963 119.9965 120.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 44 44 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 37 37 37 38 38 38 17 17 15 15 21 21 23 23 17 17 23 23 17 17 21 21 8 8 8 13 13 13 30 30 30 8 8 8 12 12 12 30 30 30 11 11 11 31 31 31 32 32 32 7 7 9 9 1 1 15 15 9 9 10 10 17 17 20 20 17 17 19 19 4 4 18 18 10 10 40 40 20 20 21 21 10 10 25 25 10 10 24 24 2 2 23 23 23 23 41 41 24 24 42 42 25 25 43 43 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 15 15 17 17 17 17 17 17 21 21 21 21 23 23 23 23 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 16 16 16 16 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 6 22 11 33 34 11 33 34 12 35 36 12 35 36 9 16 9 16 12 13 30 12 13 30 7 16 10 18 9 18 9 18 22 40 22 40 24 25 24 25 14 31 32 14 31 32 14 31 32 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 1 19 1 19 18 39 18 39 19 20 19 20 16 39 16 39 4 22 4 22 21 26 21 26 20 26 20 26 5 6 5 6 2 27 2 27 28 41 28 41 29 42 29 42 29 43 29 43 3 28 3 28 3 27 3 27 -0.009 179.9838 13.1243 -106.4327 132.489 -167.1126 73.3305 -47.7478 11.794 -107.0306 127.5168 -167.9694 73.206 -52.2465 0.3335 -179.7233 -179.9324 0.0108 -57.1074 59.2559 -178.8332 -173.1776 -56.8143 65.0966 -179.5369 0.5239 -179.4632 -1.3158 176.6504 -1.5093 -3.4524 178.3879 1.4562 -178.8461 -178.4441 1.2536 90.0524 -90.0019 -90.052 89.8937 162.2235 45.0384 -76.488 39.8861 -77.299 161.1747 -76.063 166.7518 45.2255 -155.2551 -37.543 84.1978 -32.6422 85.0699 -153.1893 83.0482 -159.2398 -37.4989 -31.9015 87.0359 -152.2689 86.0734 -154.9892 -34.2941 -153.6636 -34.7262 85.9689 -0.0077 -179.651 179.932 0.2887 -179.9336 -0.272 -0.2853 179.3763 1.3198 -177.8306 179.4926 0.3422 -0.4969 179.8502 178.6692 -0.9838 -179.2207 0.9552 1.6228 -178.2013 179.0916 -0.1778 -1.0842 179.6464 -0.1173 179.1896 -179.7919 -0.4851 -30.7189 149.274 150.0148 -29.9923 -0.0342 179.954 -179.9803 0.0079 -179.9521 0.0836 -0.0058 -179.9702 179.9829 -0.0305 -0.0054 179.9812 0.0013 -179.977 179.966 -0.0123 179.9498 0.0008 -0.0368 -179.9859 -179.9478 0.0013 0.0305 179.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 109465 LenC2= 16927 LenP2D= 52078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.22D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00444 0.00577 0.00620 0.00715 0.01084 0.01330 0.01398 0.01597 0.01652 0.01762 0.01796 0.01901 0.01973 0.01989 0.02120 0.02134 0.02152 0.02155 0.02157 0.02168 0.02171 0.02195 0.02210 0.02261 0.02321 0.02327 0.02350 0.02402 0.02508 0.02638 0.03114 0.03612 0.03956 0.04436 0.04810 0.04957 0.05317 0.05673 0.05946 0.06283 0.06665 0.06884 0.07065 0.08298 0.08393 0.09509 0.10356 0.13434 0.15437 0.15919 0.15979 0.15998 0.16000 0.16021 0.16067 0.16217 0.20225 0.21240 0.21897 0.22375 0.23175 0.23524 0.24520 0.24568 0.24656 0.24911 0.24951 0.24991 0.24995 0.25001 0.25005 0.25031 0.25100 0.25491 0.25744 0.25832 0.27667 0.28021 0.28413 0.29354 0.33604 0.33882 0.33937 0.33994 0.34110 0.34140 0.34164 0.34331 0.34448 0.34857 0.35133 0.35194 0.35248 0.35288 0.35327 0.35780 0.36697 0.37279 0.39450 0.39988 0.41408 0.42077 0.42840 0.42971 0.43319 0.44151 0.44432 0.45119 0.45841 0.46208 0.46492 0.47006 0.47353 0.47481 0.51325 0.51918 0.52853 0.54635 0.55303 0.56448 0.57160 0.57556 0.60526 0.90744 0.95104 RFO step: Lambda=-4.91839846D-08. 1 2 3 0.00114326 0.00000209 0.00000000 0.00000165 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.67449 2.64137 2.65237 2.40526 2.62509 1.88467 2.38928 2.80273 2.82767 2.58885 2.76374 1.93505 1.93162 2.59213 2.55745 2.68823 2.60722 2.72914 2.92962 2.95360 2.09150 2.91389 2.09257 2.08106 2.09717 2.08597 2.09066 2.08178 2.73059 2.61393 2.68456 2.69222 2.81291 2.06827 2.80449 2.62888 2.06759 2.80869 2.67057 2.66966 2.65020 2.66690 2.06809 2.65754 2.06459 2.65589 2.06467 1.88135 1.95480 2.11322 2.21475 2.00917 2.02413 1.97449 2.08454 2.09055 2.10419 2.08804 1.96840 2.03605 1.87941 1.78683 1.89610 1.89192 1.82182 1.90420 1.95689 1.92759 1.96718 1.88553 1.81357 1.93305 1.92809 1.93054 1.98442 1.87486 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0.00018 0.00034 0.00025 0.00041 0.00006 0.00010 0.00004 0.00007 0.00011 0.00005 0.00010 0.00014 0.00008 -0.00005 -0.00006 -0.00004 -0.00006 -0.00008 -0.00005 -0.00007 -0.00008 -0.00006 -0.00007 -0.00009 -0.00010 -0.00008 -0.00010 -0.00011 -0.00006 -0.00008 -0.00009 -0.00007 -0.00011 0.00018 0.00014 -0.00018 -0.00018 -0.00014 -0.00014 0.00015 0.00031 -0.00016 0.00000 0.00000 0.00000 -0.00016 -0.00016 -0.00056 -0.00023 -0.00039 -0.00006 0.00073 0.00059 0.00037 0.00024 -0.00031 -0.00020 -0.00030 -0.00018 0.00171 0.00140 0.00158 0.00128 0.00015 -0.00009 -0.00001 -0.00024 -0.00008 -0.00009 0.00008 0.00007 -0.00002 -0.00009 0.00021 0.00014 0.00010 -0.00003 0.00011 -0.00002 -0.00009 -0.00002 -0.00002 0.00005 -0.00007 -0.00013 0.00006 0.00000 -0.00004 -0.00010 -0.00007 -0.00003 0.00002 0.00001 0.00001 -0.00005 -0.00007 0.00000 -0.00015 -0.00008 -0.00008 0.00004 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00006 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00007 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00023 0.00021 0.00029 0.00002 0.00001 0.00002 -0.00004 0.00005 -0.00002 0.00006 -0.00001 -0.00002 -0.00007 -0.00005 0.00003 0.00005 -0.00006 -0.00003 0.00006 -0.00002 0.00002 0.00003 0.00000 -0.00006 0.00003 0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00002 -0.00005 0.00005 0.00000 0.00005 -0.00002 -0.00004 0.00005 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00011 0.00005 -0.00003 0.00009 -0.00005 -0.00003 0.00003 0.00000 0.00005 0.00000 -0.00005 -0.00002 0.00000 0.00002 0.00003 0.00004 -0.00006 0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00004 0.00007 -0.00001 -0.00006 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00004 0.00024 0.00003 0.00000 -0.00001 -0.00008 -0.00015 -0.00015 -0.00022 0.00005 0.00010 0.00005 0.00021 0.00026 0.00020 -0.00002 0.00015 -0.00019 -0.00002 0.00094 0.00095 0.00090 -0.00003 -0.00003 -0.00008 0.00017 0.00001 0.00024 -0.00010 -0.00006 0.00025 -0.00051 -0.00019 0.00004 0.00021 0.00048 0.00065 0.00102 0.00110 0.00058 0.00066 0.00007 0.00015 0.00003 0.00007 0.00015 0.00003 0.00016 0.00024 0.00012 -0.00010 -0.00008 -0.00009 -0.00006 -0.00004 -0.00005 -0.00011 -0.00010 -0.00011 -0.00008 -0.00010 -0.00012 -0.00010 -0.00012 -0.00014 -0.00009 -0.00011 -0.00013 -0.00005 -0.00008 0.00012 0.00009 -0.00013 -0.00012 -0.00010 -0.00009 0.00008 0.00021 -0.00027 -0.00014 0.00002 0.00001 -0.00010 -0.00011 -0.00057 -0.00023 -0.00044 -0.00010 0.00087 0.00058 0.00051 0.00021 -0.00045 -0.00019 -0.00062 -0.00036 0.00434 0.00413 0.00407 0.00385 0.00009 -0.00005 0.00000 -0.00014 -0.00007 -0.00005 0.00002 0.00003 0.00000 -0.00007 0.00014 0.00007 0.00009 -0.00001 0.00007 -0.00003 -0.00004 -0.00003 0.00004 0.00005 -0.00007 -0.00009 0.00003 0.00001 2.67444 2.64127 2.65229 2.40523 2.62510 1.88468 2.38928 2.80268 2.82760 2.58886 2.76359 1.93498 1.93155 2.59217 2.55747 2.68822 2.60724 2.72918 2.92958 2.95365 2.09151 2.91393 2.09257 2.08106 2.09716 2.08596 2.09067 2.08177 2.73059 2.61393 2.68459 2.69219 2.81295 2.06828 2.80449 2.62888 2.06758 2.80876 2.67057 2.66963 2.65019 2.66689 2.06809 2.65753 2.06459 2.65589 2.06466 1.88134 1.95481 2.11323 2.21473 2.00940 2.02435 1.97478 2.08456 2.09056 2.10421 2.08800 1.96844 2.03603 1.87947 1.78682 1.89607 1.89185 1.82177 1.90423 1.95694 1.92752 1.96715 1.88559 1.81355 1.93307 1.92813 1.93054 1.98436 1.87489 1.80299 1.92653 1.93743 1.94631 1.96997 1.88086 2.04121 2.17622 2.06574 2.08737 2.07196 2.12375 2.03504 2.18537 2.06257 2.01821 2.16383 2.10112 2.08834 2.12436 2.07046 2.10643 2.19954 1.97718 2.17254 2.03239 2.07818 2.09956 2.19728 1.98634 2.11472 2.10262 2.06543 2.08162 2.06417 2.13717 2.11297 2.07405 2.09607 2.11561 1.99996 2.16761 2.04246 2.11671 2.12380 2.05963 2.12343 2.10009 2.06004 2.07459 2.14854 -0.00274 -3.13971 0.21621 -1.85717 2.35079 -2.95461 1.25518 -0.82004 0.19319 -1.88957 2.30920 -2.91710 1.28333 -0.80109 -0.07175 3.06332 3.03595 -0.11216 -1.03096 1.03023 -3.12275 2.88957 -1.33242 0.79778 3.12991 -0.00558 -3.13605 0.02800 -3.10309 0.01768 0.00746 3.12824 -0.01117 -3.13906 -3.12201 0.03328 1.15536 -2.01793 -2.01723 1.09267 2.86141 0.80096 -1.28712 0.65913 -1.40132 2.79378 -1.33958 2.88316 0.79508 -2.68957 -0.61444 1.49668 -0.53188 1.54324 -2.62882 1.46991 -2.73816 -0.62703 -0.52825 1.54081 -2.62211 1.51618 -2.69795 -0.57768 -2.65619 -0.58713 1.53314 -0.02320 3.13392 3.11178 -0.01428 -3.11334 0.02054 0.01286 -3.13645 -0.02860 3.10522 3.13577 -0.01359 0.00721 -3.12690 -3.12691 0.02216 -3.13128 0.00235 0.00220 3.13582 3.13805 -0.00793 0.00492 -3.14106 -0.00066 -3.13837 3.12690 -0.01081 -0.06081 3.08556 3.07664 -0.06017 0.00900 3.12761 -3.10156 0.01706 -3.11539 0.04037 -0.00462 -3.13204 3.10506 -0.01499 -0.01378 -3.13383 -0.01004 3.14105 3.11720 -0.01490 -3.14015 -0.00197 -0.02018 3.11800 -3.13143 0.01360 0.00080 -3.13736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.009406 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.262873e-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 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 20 21 21 22 23 23 24 25 25 27 27 28 28 16 24 29 20 26 44 26 13 14 15 11 37 38 15 17 17 21 23 12 13 30 14 31 32 33 34 35 36 16 19 18 19 20 39 22 22 40 26 24 25 27 28 41 29 42 29 43 1.4153 1.3978 1.4036 1.2728 1.3891 0.9973 1.2644 1.4831 1.4963 1.37 1.4625 1.024 1.0222 1.3717 1.3533 1.4225 1.3797 1.4442 1.5503 1.563 1.1068 1.542 1.1073 1.1013 1.1098 1.1038 1.1063 1.1016 1.445 1.3832 1.4206 1.4247 1.4885 1.0945 1.4841 1.3911 1.0941 1.4863 1.4132 1.4127 1.4024 1.4113 1.0944 1.4063 1.0925 1.4054 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 13 13 14 11 11 37 15 17 17 21 8 8 8 12 12 13 11 11 11 14 14 31 7 7 7 11 11 33 7 7 7 12 12 35 7 7 9 1 1 15 9 9 10 17 17 19 16 16 18 4 4 18 10 10 22 20 20 21 10 10 24 2 2 23 23 23 28 5 5 6 24 24 29 25 25 29 3 3 27 5 7 7 7 8 8 8 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 44 14 15 15 37 38 38 17 21 23 23 12 13 30 13 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 9 16 16 15 19 19 10 18 18 19 20 20 18 39 39 18 22 22 22 40 40 21 26 26 24 25 25 23 27 27 28 41 41 6 22 22 29 42 42 29 43 43 27 28 28 107.7932 112.0015 121.0784 126.896 115.1168 115.9743 113.1301 119.4354 119.7799 120.5609 119.6361 112.7808 116.657 107.6822 102.3778 108.6383 108.399 104.3826 109.1026 112.1215 110.4425 112.711 108.0329 103.9102 110.7555 110.4716 110.6117 113.6991 107.4215 103.3034 110.3816 111.0044 111.5183 112.872 107.7637 116.9557 124.6853 118.358 119.5947 118.7153 121.6841 116.5962 125.2139 118.1776 115.6355 123.977 120.3859 119.6496 121.723 118.6259 120.6918 126.0194 113.2869 124.4788 116.4458 119.0709 120.293 125.8951 113.8115 121.1655 120.471 118.3392 119.2667 118.2661 122.4547 121.0631 118.8344 120.0975 121.2162 114.5907 124.1924 117.0204 121.2794 121.6882 118.0084 121.6648 120.3245 118.0327 118.8626 123.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 44 44 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 37 37 37 38 38 38 17 17 15 15 21 21 23 23 17 17 23 23 17 17 21 21 8 8 8 13 13 13 30 30 30 8 8 8 12 12 12 30 30 30 11 11 11 31 31 31 32 32 32 7 7 9 9 1 1 15 15 9 9 10 10 17 17 20 20 17 17 19 19 4 4 18 18 10 10 40 40 20 20 21 21 10 10 25 25 10 10 24 24 2 2 23 23 23 23 41 41 24 24 42 42 25 25 43 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 26 26 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 15 15 17 17 17 17 17 17 21 21 21 21 23 23 23 23 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 16 16 16 16 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 6 22 11 33 34 11 33 34 12 35 36 12 35 36 9 16 9 16 12 13 30 12 13 30 7 16 10 18 9 18 9 18 22 40 22 40 24 25 24 25 14 31 32 14 31 32 14 31 32 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 1 19 1 19 18 39 18 39 19 20 19 20 16 39 16 39 4 22 4 22 21 26 21 26 20 26 20 26 5 6 5 6 2 27 2 27 28 41 28 41 29 42 29 42 29 43 29 43 3 28 3 28 3 27 3 -0.1706 -179.8937 12.3883 -106.4079 134.6948 -169.2783 71.9254 -46.9719 11.0658 -108.2705 132.3045 -167.1493 73.5144 -45.9106 -4.1097 175.5068 173.9579 -6.4255 -59.1238 58.9734 -178.9721 165.5619 -76.3408 45.7137 179.321 -0.3207 -179.6965 1.61 -177.7905 0.9987 0.4565 179.2457 -0.642 -179.8668 -178.9054 1.8698 66.139 -115.6822 -115.6115 62.5673 163.943 45.8833 -73.748 37.761 -80.2986 160.07 -76.7614 165.179 45.5476 -154.0953 -35.2005 85.7587 -30.4715 88.4234 -150.6175 84.2258 -156.8793 -35.9202 -30.2618 88.2875 -150.2286 86.8765 -154.5742 -33.0904 -152.1834 -33.6341 87.8498 -1.3262 179.5652 178.2854 -0.8232 -178.3737 1.1838 0.7426 -179.7 -1.6434 177.9044 179.6819 -0.7704 0.4121 -179.159 -179.1531 1.2757 -179.3762 0.1479 0.1512 179.6752 179.7471 -0.4876 0.2531 -179.9816 -0.0124 -179.8046 179.1935 -0.5987 -3.7333 176.553 176.0452 -3.6684 0.5105 179.2022 -177.7062 0.9856 -178.4952 2.3161 -0.2657 -179.4544 177.9068 -0.855 -0.7974 -179.5592 -0.5801 179.9695 178.5984 -0.852 -179.9149 -0.1111 -1.1585 178.6453 -179.4137 0.784 0.0443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 389.2235095999997 AuxInfo=1/0/N:28,25,12,14,27,19,13,21,29,11,18,22,24,16,23,20,17,15,26,3,2,1,8,9,7,10,4,5,6/CRV:1.3,2.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,27.1,29.1/rA:44FFFO1OO1NNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s7s11;s7s12;s7s9;s1s15;s9s10;s17;s16s18;s4s18;s10;s20s21;s10;s2s23;s23;s5s6s22;s24;s25;s3s27s28;s11;s12;s12;s13;s13;s14;s14;s8;s8;s19;s21;s25;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.898077 0.000000 9.782537 4.731582 0.000000 5.042887 6.107877 9.667046 0.000000 7.497599 6.192538 9.741339 2.628068 0.000000 8.460605 5.843416 8.422221 4.070066 2.286943 0.000000 2.723365 5.563533 7.569479 6.297891 8.303764 8.663897 0.000000 6.063467 7.414541 7.603018 9.849784 11.639675 11.640999 3.636750 0.000000 3.631522 3.733444 6.232055 4.757566 6.334937 6.422091 2.346661 5.322697 0.000000 5.563531 2.801203 5.574233 4.098259 4.694713 4.229661 4.782460 7.451253 2.435853 0.000000 4.705360 6.672532 7.730551 8.616913 10.496179 10.704884 2.351648 1.452668 4.289393 6.582172 0.000000 3.946449 7.619269 8.945805 8.447410 10.596629 10.989615 2.353531 2.490120 4.659694 7.079994 1.525162 0.000000 4.182932 5.421146 6.641415 7.390746 9.151643 9.227946 1.463110 2.490846 2.845540 5.085436 1.532932 2.387347 0.000000 2.447217 6.910933 8.940443 7.026429 9.250640 9.828838 1.462216 3.705553 3.720682 6.137701 2.384102 1.528669 2.420331 0.000000 2.376310 4.865899 7.406905 4.945701 6.934680 7.349266 1.378297 4.917369 1.352707 3.665881 3.682615 3.684690 2.511465 2.509950 0.000000 1.338823 5.693444 8.639620 4.193035 6.495172 7.272300 2.357101 5.984651 2.413516 4.224838 4.661823 4.284785 3.738004 2.834821 1.379616 0.000000 4.121372 3.497808 6.465235 3.626348 5.004929 5.090891 3.589364 6.679372 1.360474 1.442252 5.641065 5.929130 4.205882 4.845081 2.335901 2.782750 0.000000 3.634670 4.530587 7.835455 2.364654 4.254361 4.870830 4.093963 7.545086 2.395071 2.457439 6.365324 6.365324 5.066471 5.058020 2.715682 2.406283 1.405224 0.000000 2.366097 5.540187 8.823419 2.808506 5.177069 6.110843 3.615069 7.242061 2.781827 3.739434 5.950727 5.660753 4.875839 4.220790 2.365503 1.385985 2.426203 1.398113 0.000000 4.849022 4.992912 8.444052 1.224566 2.813806 3.672627 5.574834 9.001902 3.755105 2.873793 7.837023 7.837812 6.516202 6.503392 4.196626 3.755766 2.512287 1.481202 2.483028 0.000000 6.329511 3.440034 6.376814 3.536141 3.481578 2.854510 5.996321 8.828005 3.678508 1.392264 7.913954 8.328069 6.432089 7.272997 4.763581 5.019325 2.428817 2.782336 4.180214 2.416461 0.000000 6.136487 4.465462 7.712308 2.362882 2.300823 2.377342 6.388033 9.549249 4.236281 2.441603 8.505985 8.720858 7.080816 7.504546 5.045543 4.929031 2.876797 2.523321 3.804057 1.479466 1.338052 0.000000 6.456362 2.374961 4.138251 5.531856 5.904761 5.061442 5.078617 7.082343 2.909451 1.435985 6.450415 7.202770 4.961247 6.527544 4.261865 5.151098 2.523590 3.788892 4.948953 4.307822 2.444024 3.715830 0.000000 7.061603 1.340580 3.638185 6.375891 6.542967 5.805218 5.466413 7.080545 3.539303 2.461048 6.507694 7.478659 5.150137 6.903233 4.825968 5.807895 3.385990 4.639363 5.720126 5.173959 3.308243 4.553077 1.399596 0.000000 7.072602 3.643019 3.638054 6.331084 6.744419 5.574638 5.525888 7.132482 3.584285 2.458327 6.718652 7.451021 5.237870 6.955820 4.862301 5.816996 3.382580 4.617503 5.705962 5.140593 3.304043 4.533090 1.399516 2.416204 0.000000 7.433497 5.442897 8.568710 2.933001 1.349808 1.218534 7.845938 11.001929 5.696356 3.742319 9.966745 10.174818 8.539063 8.934555 6.496007 6.289501 4.337904 3.899755 5.069539 2.592658 2.408563 1.463828 4.834476 5.574874 5.551897 0.000000 8.137631 2.363776 2.368026 7.744848 7.822287 6.864260 6.216820 7.131620 4.572869 3.738992 6.827719 7.972902 5.589505 7.640933 5.814406 6.935087 4.642563 5.960295 6.989500 6.534063 4.558719 5.854043 2.423999 1.395004 2.789824 6.789228 0.000000 8.147050 4.130437 2.368121 7.707814 7.991352 6.670232 6.269110 7.183230 4.607664 3.737054 7.029066 7.946958 5.670424 7.688404 5.844491 6.942578 4.639932 5.943130 6.977754 6.507491 4.555506 5.838329 2.423859 2.789887 1.394779 6.770192 2.416010 0.000000 8.629785 3.635671 1.339445 8.328238 8.468261 7.246527 6.584665 7.182773 5.026134 4.234789 7.081382 8.196231 5.835825 8.006937 6.264191 7.438252 5.155983 6.513215 7.538951 7.104987 5.068011 6.398899 2.798806 2.416029 2.415925 7.312310 1.394780 1.394887 0.000000 4.909923 6.569006 8.018844 8.795188 10.601183 10.941193 2.782686 2.086663 4.611269 6.845791 1.097572 2.150144 2.161564 2.734083 4.005878 4.907283 5.914235 6.596787 6.165774 8.039002 8.142469 8.711215 6.738018 6.605991 7.189738 10.153095 6.939677 7.497446 7.378655 0.000000 4.321721 8.117546 9.021813 8.702718 10.892139 11.153630 2.817440 2.668619 4.950713 7.302993 2.173863 1.097877 2.772558 2.162869 4.044618 4.635735 6.189295 6.638889 5.964629 8.092299 8.549347 8.955552 7.390342 7.812688 7.444228 10.400131 8.259076 7.911439 8.305908 3.061827 0.000000 4.458074 8.467966 9.882867 9.215236 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3.456055 3.904333 2.191855 7.154342 3.453346 1.092574 2.172455 8.245806 8.393955 9.625592 5.671154 6.034210 9.309036 8.912693 7.296813 7.440131 8.943941 4.757759 2.533709 4.353934 0.000000 8.773919 7.744271 10.492841 3.752046 0.997326 2.352865 9.553477 12.747380 7.458701 5.644392 11.706175 11.900838 10.215288 10.669881 8.201171 7.708959 6.105771 5.384513 6.396823 3.925989 4.349306 3.262257 6.775762 7.743716 7.192536 1.941927 8.928131 8.442622 9.203040 11.930276 12.092454 12.827690 10.183402 9.863914 10.856406 10.570801 12.794432 12.965712 6.272830 4.421623 6.724863 9.730208 8.958837 0.000000 0.1876830 0.1255556 0.0793120 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= 302 303 304 304 305 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 20910 NPrTT= 109465 LenC2= 16972 LenP2D= 52219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.47D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 302 303 303 303 303 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1474.94363506304 -1474.12298075215 0.820654310889 -1474.95518105109 -0.832200298940 -1475.37838234131 -0.423201290216 -1475.39219622300 -0.013813881694 -1475.43722673880 -0.045030515796 -1475.44105424349 -0.003827504690 -1475.44161082699 -0.000556583497 -1475.44166907166 -0.000058244674 -1475.44168214480 -0.000013073134 -1475.44171142234 -0.000029277546 -1475.44170177095 0.000009651392 -1475.44171304952 -0.000011278571 -1475.44171305976 -0.000000010239 -1475.44171322370 -0.000000163944 -1475.44171323439 -0.000000010688 -1475.44171323511 -0.000000000718 -1475.44171323525 -0.000000000145 -1475.44171323518 0.000000000071 -1475.44171324 19 1.470674202065e+03 -8.949787660200e+03 3.257373405849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818718. IVT= 330318 IEndB= 330318 NGot= 2818572288 MDV= 1499291491 LenX= 1499291491 LenY= 1499188650 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68443696e+00 -1.37154595e+00 3.56686252e-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 9 9 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020879798 0.045498758 -0.002268568 0.004948529 0.019051345 -0.036927750 -0.012372603 -0.043113557 0.000034261 0.014440571 0.070178126 0.004001310 0.008702624 0.022302724 -0.017647970 0.042588748 -0.037931985 0.020216248 0.013827993 -0.007195838 0.000166097 -0.007613081 -0.008671358 -0.000707666 0.013703779 -0.020597339 0.002583355 -0.008808693 0.027776377 -0.000594834 -0.003138247 0.000109486 0.004641053 -0.004362223 0.000809783 -0.006062794 0.009763607 0.002081881 -0.007335730 -0.023236204 0.005332855 0.008473781 -0.043191505 -0.036144524 -0.001107323 0.067612904 0.002550842 0.001766055 -0.012627125 -0.009992858 -0.004118319 0.031894841 -0.006739765 0.001085341 -0.017360957 0.012779859 -0.000478427 -0.006093276 -0.039548542 -0.003048597 -0.013824279 -0.051059874 0.002392580 -0.017111138 0.025211419 0.000157829 -0.000394348 0.013892352 0.002945732 -0.006263032 -0.019286480 0.032765518 0.000185173 0.000225525 0.001853827 -0.038969938 0.016579943 -0.006971133 -0.002465273 -0.008994086 -0.015079510 -0.001703005 -0.007530943 0.015151140 0.011940964 0.042735160 -0.001045957 -0.000571896 -0.000077584 -0.005342353 -0.001329265 -0.002909964 0.005664024 -0.004207518 0.001576343 -0.001691977 -0.001174441 -0.007078231 0.006521654 0.007321444 -0.002915217 -0.001127622 -0.000286394 0.006338753 -0.003717615 0.004181835 0.003913649 -0.002124596 -0.004689304 0.002241850 0.012139369 -0.003658667 -0.011026876 -0.008216859 0.007610976 0.003517471 0.000092154 0.005480523 -0.003398598 0.000802571 0.000871870 0.004434710 0.002167601 -0.000647902 -0.002585094 -0.005639969 -0.000795498 -0.003643900 0.004445297 0.012699229 0.001303403 0.001188772 0.070178126 0.017580678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1475.49052718100 -1475.49056186530 -0.000034684299 -1475.49056201372 -0.000000148419 -1475.49056199463 0.000000019086 -1475.49056214778 -0.000000153150 -1475.49056215526 -0.000000007477 -1475.49056215525 0.000000000005 -1475.49056215531 -0.000000000058 -1475.49056215534 -0.000000000031 -1475.49056216 9 1.468789032617e+03 -8.931830074562e+03 3.249637227258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818718. IVT= 330318 IEndB= 330318 NGot= 2818572288 MDV= 1499291491 LenX= 1499291491 LenY= 1499188650 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= 51360 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.307115 -24.303269 -24.290097 -18.801027 -18.754303 -18.728490 -14.096783 -14.050526 -14.018155 -13.991179 -10.033956 -10.032381 -10.028529 -10.008684 -10.006001 -10.005872 -9.994233 -9.982896 -9.979939 -9.958794 -9.955784 -9.953238 -9.951538 -9.950355 -9.941308 -9.935973 -9.934952 -9.932901 -9.915038 -1.138947 -1.133252 -1.117547 -1.009819 -0.954534 -0.926031 -0.923151 -0.918034 -0.868469 -0.831034 -0.820437 -0.769557 -0.747717 -0.745604 -0.729393 -0.712991 -0.697629 -0.679775 -0.638461 -0.623369 -0.613327 -0.606986 -0.579569 -0.565801 -0.563043 -0.549922 -0.534749 -0.520822 -0.514645 -0.500318 -0.496123 -0.485066 -0.476311 -0.471230 -0.469066 -0.448981 -0.445466 -0.438686 -0.433336 -0.427357 -0.423715 -0.414023 -0.411510 -0.411274 -0.406144 -0.405624 -0.395670 -0.394235 -0.389796 -0.385604 -0.380765 -0.376816 -0.371488 -0.352856 -0.352520 -0.344344 -0.343566 -0.340089 -0.338978 -0.334447 -0.332083 -0.328861 -0.325754 -0.308034 -0.282630 -0.270140 -0.266396 -0.261312 -0.258957 -0.244362 -0.228544 -0.216404 -0.196069 -0.193243 -0.187342 -0.097648 -0.084924 -0.080332 -0.075803 -0.047559 -0.019628 -0.001458 0.022751 0.039007 0.041160 0.048932 0.052652 0.056919 0.067912 0.075153 0.086241 0.094307 0.097341 0.097711 0.110160 0.113176 0.115610 0.120359 0.125612 0.128292 0.131359 0.135514 0.139694 0.145686 0.160124 0.161441 0.163603 0.175950 0.178919 0.183655 0.187296 0.189207 0.198051 0.202532 0.203059 0.215282 0.219466 0.226303 0.229382 0.234480 0.239056 0.241275 0.249427 0.254167 0.256772 0.266090 0.271079 0.276680 0.281373 0.283957 0.285092 0.293381 0.297151 0.305778 0.310685 0.313841 0.321478 0.325049 0.329993 0.330770 0.332540 0.337843 0.345025 0.350033 0.351926 0.359700 0.362885 0.364570 0.377955 0.381093 0.383516 0.389549 0.392704 0.396829 0.397440 0.400485 0.405701 0.408677 0.416812 0.432617 0.436908 0.439153 0.446525 0.455058 0.456521 0.462203 0.463769 0.471587 0.481030 0.484551 0.493098 0.497998 0.507834 0.511072 0.524922 0.533689 0.547963 0.551400 0.562429 0.567247 0.577901 0.585189 0.597563 0.600507 0.613234 0.619279 0.626275 0.639850 0.648292 0.660277 0.673839 0.683115 0.706393 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13098 0.86132 1.02522 0.92109 1.28904 1.22891 1.39791 0.42824 0.40852 0.50628 1.13099 0.86129 1.02819 0.91713 1.39523 1.33295 1.18695 0.49277 0.44595 0.37736 1.13099 0.86131 1.02701 0.91718 1.36483 1.12651 1.42395 0.48525 0.35747 0.49775 1.13254 0.85914 0.97592 0.86652 1.30969 1.06156 0.99280 0.42458 0.23961 0.36324 1.13240 0.85928 0.96035 0.89511 1.03762 1.14011 1.25782 0.23995 0.35589 0.50289 1.13253 0.85919 0.97241 0.86029 1.22086 1.11396 1.04263 0.38007 0.30974 0.39162 1.15915 0.83105 0.81693 0.71186 0.95126 0.94842 1.18268 0.05765 0.08057 0.40394 1.15924 0.83125 0.82825 0.75012 1.19471 0.95009 0.95127 0.54724 0.20708 0.15907 1.15958 0.83042 0.86884 0.75505 0.93414 1.11691 0.92513 -0.10132 0.25389 0.31889 1.15912 0.83101 0.81847 0.75413 0.99002 0.96360 1.15266 0.04822 0.09851 0.41858 1.17438 0.81416 0.72852 0.55992 0.83441 0.82423 0.92226 0.04151 0.04182 0.20667 1.17428 0.81418 0.72424 0.63453 0.90067 0.85255 0.91455 0.15919 0.09062 0.20029 1.17436 0.81414 0.73705 0.63396 0.89831 0.77516 0.95138 0.07993 0.07899 0.23629 1.17433 0.81424 0.73452 0.63492 0.78059 0.88665 0.96288 0.04349 0.09485 0.24283 1.17432 0.81409 0.77093 0.27950 0.86529 0.89966 0.81682 -0.07253 0.17986 0.20068 1.17443 0.81393 0.76976 0.33653 0.85770 0.77016 0.88637 -0.01863 -0.00735 0.20958 1.17431 0.81382 0.76562 0.30580 0.86815 0.88141 0.82391 0.05539 0.15213 0.19273 1.17427 0.81382 0.74758 0.45156 0.91841 0.88916 0.82964 -0.17366 -0.13513 0.25642 1.17433 0.81396 0.75104 0.59938 0.91166 0.97483 0.74444 0.03090 0.18776 0.21374 1.17450 0.81372 0.77773 0.34714 0.90557 0.87310 0.73072 0.07443 0.04815 0.18070 1.17441 0.81387 0.76483 0.54522 0.83552 0.99743 0.74615 0.13115 0.12069 0.19113 1.17426 0.81390 0.74128 0.49768 0.88225 0.90646 0.84462 -0.04766 -0.18797 0.26256 1.17427 0.81405 0.75433 0.36073 0.87178 0.81009 0.92056 0.16387 -0.05835 -0.07955 1.17450 0.81382 0.77865 0.33149 0.86480 0.87432 0.75092 0.13140 -0.03607 0.03340 1.17439 0.81403 0.75537 0.53770 0.80817 0.90452 0.90005 0.21675 0.03087 0.11760 1.17461 0.81384 0.80247 0.24968 0.91202 0.80161 0.73405 0.15469 0.07715 0.17772 1.17427 0.81413 0.74511 0.57470 0.84642 0.89363 0.92017 0.24039 0.14537 0.16458 1.17432 0.81415 0.74841 0.56056 0.81711 0.91024 0.91032 0.19282 0.11610 0.14441 1.17454 0.81398 0.78298 0.32012 0.83565 0.69888 0.94818 0.11876 0.02487 -0.09551 0.51819 0.24006 0.51284 0.27484 0.51228 0.23752 0.51088 0.26881 0.51278 0.23849 0.51382 0.24671 0.51429 0.23725 0.50080 0.23397 0.50136 0.21823 0.50045 0.18852 0.50496 0.18852 0.51017 0.22244 0.50206 0.21011 0.50748 0.22440 0.47412 0.14718 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 F F F O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.197522 -0.168802 -0.192264 -0.225608 -0.381434 -0.283289 -0.143502 -0.578305 -0.061520 -0.234311 -0.147883 -0.465108 -0.379558 -0.369307 0.071381 0.207539 -0.033279 0.227920 -0.402052 0.074232 -0.320393 0.112613 0.268208 0.282771 -0.259458 0.102150 -0.518769 -0.388455 0.377555 0.241750 0.212324 0.250196 0.220307 0.248731 0.239477 0.248460 0.265223 0.280410 0.311021 0.306517 0.267386 0.287828 0.268118 0.378701 0.00000 -2.24384532e+00 -1.77529542e+00 6.20980237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7033 -4.5124 1.5784 7.4418 -167.4501 -181.2911 -158.4113 -7.5781 1.1929 -1.0969 1.6007 -12.2403 10.6396 -7.5781 1.1929 -1.0969 57.3554 -68.5606 12.2798 -33.2963 12.1443 0.9976 7.7448 -30.9121 2.5904 -8.9705 -9704.0176 -6625.6187 -536.8265 34.4368 -209.6072 -453.9625 114.9106 -107.8045 57.4961 -2566.3206 -1589.5358 -977.8839 39.9687 10.6266 -81.6637 0 -1475.4905622 4.897E-9 2.077E-5 1.1900869,-9.1003528,7.9102659,-5.6341525,0.8868586,-0.8155011 C01 [X(C19H15F3N4O3)] -2.2438453 -1.7752954 0.6209802 @ 0.000032267 -0.000037070 0.000008210 0.000007376 -0.000026112 0.000016463 0.000009475 0.000028804 -0.000003925 -0.000004954 -0.000014827 -0.000010357 -0.000009999 -0.000005384 -0.000000258 0.000005177 -0.000004988 -0.000008159 -0.000016611 -0.000002358 0.000001319 0.000047450 -0.000025101 0.000018966 -0.000010790 0.000038707 0.000000084 -0.000026403 0.000007646 -0.000015089 -0.000043433 0.000002690 0.000016707 -0.000028537 -0.000026983 -0.000009185 0.000021840 0.000006045 -0.000001454 0.000053078 -0.000007649 0.000010822 -0.000020429 -0.000040867 -0.000008701 -0.000012161 0.000096013 -0.000009782 -0.000000967 -0.000035257 0.000025931 0.000018141 0.000029389 0.000005906 -0.000011527 -0.000045593 0.000001649 0.000021621 0.000004454 -0.000008253 0.000066995 -0.000001312 0.000008852 -0.000086797 -0.000004095 0.000001629 0.000013851 -0.000010647 0.000000154 -0.000003087 0.000031072 -0.000014987 -0.000019177 -0.000019301 -0.000009310 0.000027180 0.000007444 0.000006281 0.000014952 -0.000008147 0.000024214 0.000000095 0.000016640 0.000007862 -0.000017360 -0.000028224 -0.000011133 0.000008280 -0.000000981 -0.000002900 0.000010103 0.000003598 -0.000000195 0.000008760 0.000001681 0.000000278 -0.000003188 0.000003681 -0.000000571 -0.000007011 0.000003126 0.000004000 -0.000006157 -0.000002949 -0.000004708 -0.000004407 -0.000003117 -0.000005926 -0.000008067 0.000012466 -0.000024346 -0.000011797 0.000032716 0.000002002 -0.000011056 0.000005545 -0.000004101 -0.000010829 0.000008743 -0.000014161 0.000001264 0.000000043 0.000000462 0.000000455 0.000001581 0.000002458 0.000004019 0.000007567 -0.000001831 0.000002363 0.000001310 0.000005086 389.2235095999997 AuxInfo=1/0/N:28,25,12,14,27,19,13,21,29,11,18,22,24,16,23,20,17,15,26,3,2,1,8,9,7,10,4,5,6/CRV:1.3,2.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,27.1,29.1/rA:44FFFO1OO1NNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s7s11;s7s12;s7s9;s1s15;s9s10;s17;s16s18;s4s18;s10;s20s21;s10;s2s23;s23;s5s6s22;s24;s25;s3s27s28;s11;s12;s12;s13;s13;s14;s14;s8;s8;s19;s21;s25;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000005517 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H15F3N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 389.2235095999997 0 1 AuxInfo=1/0/N:28,25,12,14,27,19,13,21,29,11,18,22,24,16,23,20,17,15,26,3,2,1,8,9,7,10,4,5,6/CRV:1.3,2.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,27.1,29.1/rA:44FFFO1OO1NNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s7s11;s7s12;s7s9;s1s15;s9s10;s17;s16s18;s4s18;s10;s20s21;s10;s2s23;s23;s5s6s22;s24;s25;s3s27s28;s11;s12;s12;s13;s13;s14;s14;s8;s8;s19;s21;s25;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5643.inp" -scrdir="/scratch/" chk=000005517-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005517 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 19 19 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000061 0.109383 0.025902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.042300e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2737.9132303304 320 756 320 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.2235095999997 AuxInfo=1/0/N:28,25,12,14,27,19,13,21,29,11,18,22,24,16,23,20,17,15,26,3,2,1,8,9,7,10,4,5,6/CRV:1.3,2.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,27.1,29.1/rA:44FFFO1OO1NNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s7s11;s7s12;s7s9;s1s15;s9s10;s17;s16s18;s4s18;s10;s20s21;s10;s2s23;s23;s5s6s22;s24;s25;s3s27s28;s11;s12;s12;s13;s13;s14;s14;s8;s8;s19;s21;s25;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.133602 0.000000 9.723643 4.812009 0.000000 5.118965 6.217237 9.842764 0.000000 7.778359 7.008017 9.980706 2.789822 0.000000 8.617478 6.211023 8.300860 4.368761 2.312750 0.000000 2.925500 4.532297 7.256677 6.466310 8.592343 8.651187 0.000000 6.418807 6.217361 6.813085 10.031169 11.847242 11.410340 3.714880 0.000000 3.708870 3.015232 6.135253 4.863936 6.542329 6.356499 2.337096 5.310980 0.000000 5.561810 2.843993 5.647998 4.196004 4.861727 4.143338 4.696826 7.273689 2.361991 0.000000 5.028497 5.454668 7.069838 8.808128 10.775197 10.548137 2.399406 1.462508 4.262687 6.421021 0.000000 4.324119 6.478144 8.352112 8.707905 10.935389 10.983625 2.382967 2.509611 4.648292 6.969267 1.550287 0.000000 4.405399 4.199588 6.134494 7.474259 9.300348 9.001840 1.483141 2.575445 2.759226 4.871285 1.562975 2.425918 0.000000 2.789826 5.923626 8.565867 7.326249 9.686676 9.961177 1.496336 3.764059 3.766909 6.123379 2.443077 1.541966 2.470132 0.000000 2.472015 4.025888 7.252333 5.109597 7.233992 7.401442 1.369963 4.970682 1.371698 3.630832 3.709601 3.715658 2.484800 2.564610 0.000000 1.415276 4.944208 8.540093 4.243460 6.713843 7.330386 2.493537 6.207848 2.419165 4.147146 4.865791 4.534963 3.844941 3.093495 1.444967 0.000000 4.139539 3.143652 6.499190 3.709686 5.193713 5.072956 3.580857 6.654410 1.353343 1.422549 5.610223 5.934059 4.110117 4.911438 2.353230 2.724710 0.000000 3.715870 4.267887 7.886150 2.402053 4.404589 4.911380 4.215560 7.668146 2.463106 2.439329 6.489948 6.545634 5.101246 5.287028 2.847013 2.427495 1.420609 0.000000 2.407798 5.055338 8.816532 2.861982 5.399716 6.239866 3.743709 7.429067 2.823231 3.712210 6.127163 5.894079 4.951233 4.474252 2.469994 1.383234 2.408120 1.424662 0.000000 4.935488 5.073991 8.570246 1.272809 2.936208 3.802016 5.703469 9.111039 3.830455 2.924338 7.961443 8.029096 6.543296 6.753011 4.335331 3.790923 2.568541 1.488530 2.527989 0.000000 6.376330 3.809176 6.431882 3.685901 3.649511 2.768778 5.953249 8.652276 3.627475 1.379684 7.781546 8.266973 6.234733 7.325281 4.775280 4.988681 2.424205 2.779238 4.201960 2.494108 0.000000 6.184979 4.803867 7.817956 2.458482 2.420151 2.433061 6.411155 9.490501 4.224663 2.451917 8.482010 8.767972 6.971776 7.641712 5.099792 4.908222 2.875125 2.482912 3.812610 1.484072 1.391145 0.000000 6.401823 2.425331 4.203949 5.639827 6.089369 4.943318 4.865187 6.706626 2.762970 1.444200 6.100650 6.906484 4.590711 6.356884 4.132895 5.026927 2.489687 3.771564 4.897773 4.367810 2.441275 3.751201 0.000000 6.655351 1.397755 3.673968 6.503808 7.057853 5.932168 4.790168 6.160471 3.072230 2.489034 5.617246 6.665744 4.254292 6.262552 4.314848 5.374418 3.188684 4.512654 5.464303 5.260469 3.510127 4.757166 1.413204 0.000000 7.362224 3.704022 3.696652 6.452182 6.609742 5.173814 5.696809 7.115964 3.762363 2.480070 6.738348 7.530891 5.274894 7.146940 5.080409 6.008917 3.548618 4.749096 5.883973 5.206884 3.107565 4.424394 1.412726 2.426592 0.000000 7.554813 5.941201 8.621052 3.108900 1.389136 1.264351 7.896995 10.922093 5.692467 3.731068 9.946401 10.251493 8.425779 9.121736 6.584867 6.331873 4.349564 3.908775 5.151461 2.645383 2.411204 1.486297 4.834903 5.838669 5.293105 0.000000 7.758007 2.403565 2.408952 7.887275 8.304950 6.954187 5.536111 6.034018 4.190894 3.786641 5.812131 7.054357 4.653494 6.942876 5.342006 6.546310 4.510514 5.875507 6.774813 6.634192 4.730164 6.047448 2.468005 1.402423 2.837109 7.027231 0.000000 8.393129 4.209209 2.418615 7.847591 7.918869 6.300395 6.359380 7.030432 4.734444 3.778213 6.927976 7.901414 5.624839 7.774361 5.996289 7.094364 4.779492 6.066744 7.130872 6.593479 4.429699 5.783008 2.458639 2.811967 1.411263 6.568869 2.472232 0.000000 8.531540 3.670859 1.403573 8.439321 8.647192 7.077130 6.253109 6.486672 4.870108 4.244436 6.469746 7.650927 5.312619 7.648800 6.070185 7.288916 5.127299 6.500660 7.475533 7.166868 5.059956 6.439476 2.800393 2.395100 2.414492 7.304264 1.406309 1.405438 0.000000 5.194490 5.376162 7.407750 9.020268 10.998730 10.820081 2.831782 2.084989 4.624884 6.737607 1.106774 2.173721 2.181706 2.800680 4.047338 5.105772 5.919253 6.748754 6.351559 8.203450 8.074349 8.746332 6.448560 5.780957 7.243560 10.201278 5.980375 7.434357 6.824922 0.000000 4.757251 6.987871 8.369407 8.960808 11.140615 11.133219 2.863415 2.663462 4.924404 7.163476 2.180185 1.107340 2.817685 2.190113 4.087731 4.913057 6.184131 6.817608 6.217097 8.271538 8.447085 8.969901 7.056569 6.970032 7.491698 10.433867 7.304812 7.823781 7.708825 3.074562 0.000000 4.857723 7.326031 9.245133 9.536209 11.851953 11.983159 3.333464 2.914862 5.647408 7.985580 2.214037 1.101252 3.404393 2.213961 4.638111 5.303283 6.914245 7.447728 6.684960 8.927293 9.274370 9.731767 7.937586 7.614845 8.599618 11.217740 7.962468 8.935802 8.609721 2.453256 1.787165 0.000000 4.947831 4.501035 5.637078 7.624183 9.299028 8.846898 2.144273 2.716542 2.884779 4.758243 2.212631 2.917367 1.109777 3.123149 2.893637 4.270625 4.167062 5.255597 5.260015 6.635590 6.112830 6.938135 4.331374 4.200439 4.733959 8.353897 4.480631 5.000144 4.852212 3.080935 2.885677 3.965859 0.000000 4.854631 3.231887 5.485773 7.358017 8.980393 8.540513 2.136203 3.102437 2.607858 4.425474 2.246836 3.384178 1.103848 3.303968 2.725439 4.108131 3.858499 4.977732 5.040983 6.347394 5.787252 6.625718 4.012344 3.408800 4.842630 8.040051 3.782714 5.138433 4.640679 2.440477 3.890513 4.251361 1.784272 0.000000 2.678201 6.085347 9.170853 7.428076 9.866659 10.277536 2.148504 4.330133 4.240934 6.544569 2.943502 2.202971 3.130646 1.106329 2.990523 3.243416 5.286757 5.521502 4.589160 6.949382 7.694450 7.920517 6.865344 6.651458 7.804011 9.384861 7.382907 8.464176 8.240327 2.880401 3.084619 2.445626 3.987834 3.722151 0.000000 2.434210 6.624439 9.218395 7.114525 9.584331 10.019008 2.152749 4.571314 4.107572 6.380860 3.388005 2.216238 3.292325 1.101631 2.837982 2.988587 5.098910 5.265674 4.305294 6.668116 7.489219 7.666155 6.764236 6.879343 7.471010 9.117835 7.644003 8.201390 8.247282 3.868808 2.428396 2.778920 3.696125 4.187775 1.783599 0.000000 6.663680 6.603583 6.722693 10.139546 11.907716 11.416832 3.973812 1.023987 5.442092 7.328954 2.111593 2.789207 2.868327 4.057628 5.165940 6.408881 6.758728 7.789490 7.593652 9.207138 8.690825 9.548247 6.726933 6.347560 6.950811 10.960468 6.188805 6.824476 6.430285 2.985691 2.516312 3.313370 2.611089 3.539089 4.815424 4.676982 0.000000 7.103124 6.022602 6.296140 10.434349 12.094630 11.508652 4.311935 1.022171 5.627128 7.400619 2.119724 3.425475 3.001472 4.555242 5.472462 6.779820 6.933194 8.044749 7.935039 9.449399 8.774374 9.708144 6.682357 5.960655 7.083770 11.103609 5.640902 6.841680 6.119835 2.376823 3.673550 3.777392 3.160028 3.183185 5.016209 5.444278 1.707543 0.000000 2.656979 6.015450 9.874340 2.533866 5.293771 6.519432 4.655792 8.369046 3.917663 4.603152 7.030673 6.650757 5.950600 5.163266 3.471859 2.168713 3.405313 2.172927 1.094483 2.721342 4.857922 4.177080 5.878589 6.481757 6.839268 5.331444 7.818008 8.129739 8.519552 7.215927 6.974290 7.353543 6.285228 6.078580 5.161189 4.854498 8.539643 8.915031 0.000000 7.438864 4.121111 6.075460 4.593279 3.932735 2.371063 6.805018 9.208067 4.469651 2.108363 8.456536 9.063181 6.909409 8.225635 5.710221 6.040061 3.395004 3.872740 5.294475 3.484732 1.094124 2.147447 2.596026 3.617648 2.934811 2.554923 4.628799 4.097968 4.783726 8.752355 9.214976 10.086939 6.709961 6.381592 8.624788 8.438063 9.219495 9.239690 5.943959 0.000000 7.475767 4.584891 4.589641 6.151071 6.179662 4.772073 6.100385 7.758977 4.121737 2.688507 7.344964 7.962254 5.857214 7.495943 5.370953 6.128558 3.711609 4.699035 5.861104 4.976453 3.002671 4.154094 2.164429 3.416177 1.094386 4.904513 3.931338 2.176778 3.413197 7.935027 7.822841 9.054676 5.237909 5.578031 8.206661 7.667212 7.500658 7.833877 6.730369 2.825456 0.000000 8.180818 2.648405 2.657998 8.627364 9.106416 7.801868 5.863660 5.950327 4.820706 4.667729 5.810895 7.182112 4.868576 7.181057 5.829665 7.060586 5.259399 6.592504 7.389705 7.403834 5.615579 6.883145 3.458752 2.179790 3.929563 7.863285 1.092533 3.462536 2.187579 5.812667 7.536848 7.991108 4.858104 3.896455 7.517596 7.995160 6.239366 5.404444 8.426967 5.531402 5.023827 0.000000 9.224338 5.301451 2.650089 8.581938 8.502456 6.777434 7.183227 7.622112 5.642171 4.669373 7.658044 8.587645 6.418203 8.547558 6.862259 7.945009 5.672985 6.904310 7.968916 7.357310 5.184986 6.490780 3.456055 3.904333 2.191855 7.154341 3.453346 1.092575 2.172456 8.245806 8.393956 9.625592 5.671154 6.034211 9.309037 8.912693 7.296814 7.440132 8.943941 4.757760 2.533708 4.353934 0.000000 8.773919 7.744271 10.492841 3.752047 0.997327 2.352865 9.553478 12.747380 7.458701 5.644392 11.706175 11.900839 10.215289 10.669881 8.201171 7.708960 6.105771 5.384514 6.396823 3.925989 4.349306 3.262257 6.775763 7.743716 7.192536 1.941928 8.928131 8.442623 9.203041 11.930276 12.092454 12.827690 10.183402 9.863914 10.856406 10.570801 12.794433 12.965712 6.272830 4.421623 6.724864 9.730208 8.958837 0.000000 C19H15F3N4O3 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 0 389.2235095999997 AuxInfo=1/0/N:28,25,12,14,27,19,13,21,29,11,18,22,24,16,23,20,17,15,26,3,2,1,8,9,7,10,4,5,6/CRV:1.3,2.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,27.1,29.1/rA:44FFFO1OO1NNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s7s11;s7s12;s7s9;s1s15;s9s10;s17;s16s18;s4s18;s10;s20s21;s10;s2s23;s23;s5s6s22;s24;s25;s3s27s28;s11;s12;s12;s13;s13;s14;s14;s8;s8;s19;s21;s25;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1876830 0.1255556 0.0793120 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= 20910 NPrTT= 109465 LenC2= 16972 LenP2D= 52219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.47D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 303 303 303 303 303 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1474.99710648796 -1474.99222834096 0.004878147001 -1474.84502309258 0.147205248375 -1473.09889111052 1.746131982065 -1473.09887772006 0.000013390461 -1472.81503750507 0.283840214981 -1471.67573830834 1.139299196739 -1467.73356518791 3.942173120429 -1474.76641868673 -7.032853498822 -1473.08350822568 1.682910461043 -1475.30191200692 -2.218403781236 -1475.44582691004 -0.143914903121 -1475.47047047535 -0.024643565308 -1475.48665180435 -0.016181328998 -1475.49024484636 -0.003593042011 -1475.49039944623 -0.000154599869 -1475.49044700454 -0.000047558315 -1475.49046353554 -0.000016530994 -1475.49046851907 -0.000004983533 -1475.49046955975 -0.000001040682 -1475.49046971575 -0.000000155997 -1475.49046973244 -0.000000016687 -1475.49046973408 -0.000000001646 -1475.49046973464 -0.000000000560 -1475.49046973487 -0.000000000226 -1475.49046973487 0.000000000001 -1475.49046973 26 1.468789662421e+03 -8.931831052951e+03 3.249637690464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819242. IVT= 330842 IEndB= 330842 NGot= 2818572288 MDV= 1499290967 LenX= 1499290967 LenY= 1499188126 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335501650. 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 1.03D+03 1.24D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 4.41D+02 3.74D+00. 132 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 1.47D+00 1.29D-01. 132 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.41D-03 3.81D-03. 111 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 2.96D-07 3.48D-05. 22 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 3.16D-11 7.05D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 8.04D-15 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 664 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.766 -21.479 287.535 -8.847 -10.958 143.598 685.386 -82.206 587.043 -32.027 -33.874 275.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5099.600S 2017-04-14T03:54:28.000+02:00 -24.30711 -24.30327 -24.29008 -18.80103 -18.75429 -18.72849 -14.09678 -14.05051 -14.01815 -13.99117 -10.03395 -10.03237 -10.02853 -10.00870 -10.00600 -10.00588 -9.99422 -9.98289 -9.97993 -9.95879 -9.95577 -9.95323 -9.95155 -9.95033 -9.94131 -9.93597 -9.93494 -9.93290 -9.91502 -1.13895 -1.13325 -1.11754 -1.00982 -0.95453 -0.92603 -0.92315 -0.91803 -0.86846 -0.83103 -0.82043 -0.76956 -0.74771 -0.74560 -0.72939 -0.71299 -0.69763 -0.67977 -0.63846 -0.62337 -0.61333 -0.60698 -0.57957 -0.56580 -0.56304 -0.54992 -0.53475 -0.52082 -0.51464 -0.50032 -0.49612 -0.48506 -0.47630 -0.47123 -0.46906 -0.44898 -0.44547 -0.43869 -0.43333 -0.42736 -0.42371 -0.41402 -0.41151 -0.41127 -0.40614 -0.40562 -0.39567 -0.39423 -0.38979 -0.38560 -0.38076 -0.37681 -0.37148 -0.35285 -0.35251 -0.34434 -0.34357 -0.34009 -0.33897 -0.33444 -0.33208 -0.32886 -0.32575 -0.30803 -0.28263 -0.27014 -0.26639 -0.26131 -0.25896 -0.24437 -0.22854 -0.21640 -0.19607 -0.19324 -0.18734 -0.09765 -0.08492 -0.08033 -0.07580 -0.04756 -0.01963 -0.00146 0.02274 0.03900 0.04117 0.04894 0.05266 0.05692 0.06792 0.07516 0.08624 0.09432 0.09735 0.09772 0.11015 0.11318 0.11561 0.12037 0.12561 0.12829 0.13138 0.13553 0.13971 0.14570 0.16013 0.16145 0.16360 0.17596 0.17894 0.18367 0.18731 0.18921 0.19806 0.20255 0.20307 0.21529 0.21948 0.22630 0.22942 0.23453 0.23906 0.24128 0.24943 0.25416 0.25677 0.26606 0.27107 0.27669 0.28137 0.28398 0.28510 0.29339 0.29717 0.30579 0.31068 0.31381 0.32147 0.32502 0.33000 0.33078 0.33258 0.33785 0.34503 0.35004 0.35193 0.35971 0.36290 0.36457 0.37795 0.38108 0.38352 0.38955 0.39272 0.39682 0.39743 0.40051 0.40571 0.40867 0.41680 0.43262 0.43693 0.43918 0.44654 0.45507 0.45656 0.46223 0.46378 0.47156 0.48103 0.48455 0.49307 0.49799 0.50787 0.51110 0.52490 0.53369 0.54797 0.55143 0.56244 0.56727 0.57792 0.58519 0.59754 0.60055 0.61325 0.61927 0.62628 0.63989 0.64827 0.66026 0.67384 0.68310 0.70639 0.71744 0.72341 0.74411 0.74781 0.75857 0.77147 0.77901 0.80049 0.81969 0.82725 0.83530 0.84598 0.85084 0.86084 0.86986 0.87470 0.87506 0.88670 0.89601 0.90815 0.91101 0.92375 0.92710 0.93118 0.94352 0.95598 0.95808 0.96635 0.96991 0.98824 0.99681 1.00284 1.01105 1.01979 1.02527 1.04152 1.04672 1.06065 1.07109 1.08155 1.08781 1.09345 1.10230 1.11600 1.12896 1.14947 1.16527 1.16965 1.18993 1.20347 1.22398 1.23324 1.26828 1.28708 1.29551 1.32924 1.36697 1.37076 1.39173 1.47194 1.50668 1.55376 1.58130 1.60831 1.71513 1.74949 1.89758 1.93359 1.97170 22.21791 22.31238 22.42093 22.45111 22.48969 22.49797 22.52990 22.55119 22.56273 22.57136 22.58325 22.61093 22.62150 22.64221 22.64940 22.68696 22.71487 22.72134 22.75242 31.46745 31.50341 31.54192 31.57685 41.47931 41.55363 41.58044 52.95314 52.97850 52.98636 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 F F F O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.197503 -0.168817 -0.192259 -0.225636 -0.381467 -0.283311 -0.143296 -0.578302 -0.061463 -0.234338 -0.147705 -0.465168 -0.379932 -0.368998 0.071280 0.207387 -0.033311 0.228005 -0.401930 0.074150 -0.320537 0.112789 0.268321 0.282839 -0.259529 0.102160 -0.518690 -0.388504 0.377547 0.241712 0.212279 0.250177 0.220367 0.248771 0.239384 0.248393 0.265219 0.280405 0.310993 0.306569 0.267364 0.287764 0.268118 0.378705 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 25 26 27 28 29 F F F O O O N N N N C C C C C C C C C C C C C C C C C C C -0.197503 -0.168817 -0.192259 -0.225636 -0.002762 -0.283311 -0.143296 -0.032678 -0.061463 -0.234338 0.094006 -0.002712 0.089206 0.118779 0.071280 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