Gaussian 09 GINC-KIMIK2028 CBGUSER 000145364 EM64L-G09RevD.01 21-Jul-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 289.1872095999998 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,6,8,10,12,16,17,18,19,14,20,21,22,1,2,3,4/E:(11,12)(13,14)(19,20,21)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47FFFO1CCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s16;s17;s18s19;s4s20;s1s2s3s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22968.inp" -scrdir="/scratch/" chk=000145364.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145364 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 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 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 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 (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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 21 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 17 41 42 43 18 44 19 45 20 46 20 47 21 22 1.3571 1.3572 1.3589 1.2475 1.5303 1.5304 1.0966 1.0967 1.5319 1.0971 1.097 1.5306 1.0967 1.0968 1.5326 1.097 1.097 1.5303 1.0967 1.0967 1.5337 1.0974 1.0974 1.5302 1.0972 1.0972 1.508 1.098 1.0978 1.5208 1.0965 1.0965 1.3949 1.3949 1.0946 1.0944 1.0945 1.3948 1.0868 1.3947 1.0868 1.3949 1.087 1.3948 1.0871 1.4544 1.5215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 16 13 13 13 41 41 42 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 4 4 20 1 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 22 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 17 17 41 42 43 42 43 43 18 44 44 19 45 45 20 46 46 20 47 47 19 21 21 20 22 22 2 3 21 3 21 21 111.214 109.5716 109.3981 109.7395 109.64 107.1892 113.3606 109.3223 109.1835 108.9333 109.0573 106.7728 111.3147 109.6646 109.4716 109.4545 109.6721 107.1709 113.2841 109.1363 109.1053 109.2151 109.0786 106.8178 111.2163 109.7352 109.6205 109.5708 109.4211 107.1885 112.8953 109.3734 109.0011 109.4163 109.499 106.4498 113.3362 109.19 109.3266 109.0772 108.9534 106.7459 113.784 109.5779 109.5749 108.9349 109.2425 105.3851 113.5237 109.311 109.3226 108.7636 108.8663 106.8365 119.9732 120.0257 120.0011 110.8706 110.3541 110.881 108.1733 108.2844 108.1801 119.998 120.6726 119.3292 119.9966 120.6584 119.3449 119.999 119.2309 120.7694 120.0074 119.3163 120.6762 119.9978 119.9829 120.0193 121.2442 118.0054 120.7503 107.2647 106.4265 111.7634 106.4164 111.7732 112.8128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 37 37 38 38 11 11 11 39 39 39 40 40 40 12 12 17 17 12 12 16 16 14 14 44 44 14 14 45 45 16 16 46 46 17 17 47 47 18 18 19 19 4 4 4 20 20 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 17 16 17 16 17 41 42 43 41 42 43 41 42 43 18 44 18 44 19 45 19 45 20 46 20 46 20 47 20 47 19 21 19 21 18 21 18 21 4 22 4 22 1 2 3 1 2 3 -179.0568 -57.3225 59.1502 59.4424 -178.8233 -62.3506 -57.7973 63.9371 -179.5902 178.4476 57.1766 -60.1378 -60.1497 178.5794 61.265 57.3297 -63.9413 178.7443 -178.9898 59.1008 -57.2776 59.0585 -62.8509 -179.2292 -57.1264 -179.0358 64.5858 178.6201 -59.9796 57.4849 -59.9863 61.414 178.8785 57.3225 178.7228 -63.8128 179.5556 57.4812 -58.5306 -58.579 179.3466 63.3348 57.8285 -64.246 179.7423 -179.0091 59.1842 -57.2623 59.4946 -62.3121 -178.7586 -57.7571 -179.5638 63.9897 176.7397 54.5238 -60.6473 -61.21 176.5742 61.4031 55.1066 -67.1093 177.7197 -178.9419 -57.3229 59.2986 -57.0722 64.5468 -178.8317 59.1029 -179.2782 -62.6566 -90.0647 89.9981 32.5052 -147.432 147.1398 -32.7973 -60.1383 -179.9711 60.1808 177.9378 58.1049 -61.7432 61.8751 -57.9577 -177.8058 -179.9391 0.2272 -0.0019 -179.8356 179.9369 -0.1526 -0.0002 179.9103 -0.0043 -179.7185 179.8316 0.1174 0.0086 -179.9289 -179.9031 0.1594 0.0127 -179.9846 179.7224 -0.2749 -0.0149 179.9825 179.9218 -0.0809 120.0749 -59.994 -59.9224 120.0087 179.9248 -59.8382 60.0402 -0.0085 120.2285 -119.8931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 11354 LenP2D= 35216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.42D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00264 0.00319 0.00344 0.00351 0.00362 0.00364 0.00365 0.00373 0.00490 0.00504 0.01065 0.01589 0.02048 0.02125 0.02155 0.02160 0.02164 0.02170 0.02192 0.02246 0.03387 0.03450 0.03456 0.03458 0.03471 0.03490 0.03502 0.03548 0.03995 0.04351 0.04793 0.04804 0.04805 0.04807 0.04812 0.04814 0.04831 0.04869 0.05464 0.05538 0.05617 0.08297 0.08363 0.08430 0.08435 0.08451 0.08456 0.08470 0.08473 0.09064 0.10696 0.11459 0.12228 0.12236 0.12271 0.12282 0.12301 0.12306 0.12324 0.12412 0.12811 0.15800 0.15958 0.15993 0.16006 0.16014 0.16022 0.16063 0.20206 0.21302 0.21882 0.21907 0.21908 0.21910 0.21924 0.21942 0.22001 0.22241 0.22532 0.22729 0.23158 0.24040 0.24924 0.25070 0.25828 0.28122 0.28744 0.29193 0.29262 0.29378 0.29389 0.29393 0.29408 0.29916 0.30526 0.31475 0.32012 0.33905 0.33910 0.33974 0.33978 0.34002 0.34003 0.34007 0.34022 0.34026 0.34031 0.34046 0.34051 0.34053 0.34059 0.34067 0.34079 0.34123 0.34248 0.34298 0.34315 0.34579 0.34829 0.35178 0.35194 0.35275 0.38591 0.40435 0.42353 0.45109 0.46030 0.46379 0.47561 0.47944 0.50430 0.53799 0.54629 0.81970 RFO step: Lambda=-3.24111890D-08. 1 2 3 0.00132287 0.00000126 0.00000000 0.00000061 0.00000000 0.00000000 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 A81 A82 A83 A84 A85 A86 A87 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 2.68576 2.68602 2.63223 2.37678 2.92071 2.92024 2.09799 2.09792 2.92038 2.09754 2.09769 2.92062 2.09799 2.09807 2.91875 2.09772 2.09793 2.92036 2.09819 2.09820 2.94363 2.09496 2.09478 2.92143 2.09818 2.09825 2.86576 2.09203 2.09275 2.91798 2.09628 2.09632 2.68427 2.68984 2.09096 2.08932 2.09097 2.65847 2.07154 2.65076 2.07185 2.69254 2.06626 2.69471 2.06960 2.79581 2.96399 1.97491 1.90748 1.90862 1.90714 1.90730 1.85453 1.97804 1.90704 1.90595 1.90774 1.90688 1.85411 1.97945 1.90715 1.90651 1.90671 1.90615 1.85365 1.96925 1.90881 1.90829 1.91036 1.90845 1.85520 1.97705 1.90783 1.90723 1.90688 1.90683 1.85398 1.96682 1.91338 1.91548 1.90406 1.90454 1.85624 1.97890 1.90827 1.90783 1.90562 1.90548 1.85354 1.95472 1.89653 1.89317 1.92454 1.92246 1.87009 1.97154 1.90525 1.90496 1.91190 1.91230 1.85418 2.11159 2.10723 2.06356 1.93670 1.94721 1.93648 1.88139 1.87782 1.88146 2.11839 2.08007 2.08471 2.11164 2.08161 2.08993 2.09450 2.08001 2.10867 2.10283 2.11505 2.06530 2.07545 2.16273 2.04500 2.17614 2.04770 2.05935 1.85957 1.86894 1.95054 1.86854 1.95152 1.95894 -3.14069 -1.00873 1.01243 1.01312 -3.13810 -1.11694 -1.01029 1.12167 -3.14035 -3.13340 1.01809 -1.00291 -1.00384 -3.13553 1.12666 1.01864 -1.11305 -3.13405 -3.12698 1.02559 -0.99919 1.02464 -1.10598 -3.13076 -0.99744 -3.12806 1.13036 3.14117 -1.01126 1.01091 -1.01008 1.12067 -3.14034 1.01047 3.14123 -1.11979 -3.13869 1.02032 -1.01241 -1.00895 -3.13312 1.11734 1.01678 -1.10739 -3.14011 -3.13914 1.01332 -1.00891 1.01276 -1.11797 -3.14020 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0.00058 0.00057 0.00053 0.00054 0.00057 0.00053 0.00054 -0.00027 -0.00022 -0.00023 -0.00022 -0.00017 -0.00019 -0.00023 -0.00018 -0.00019 -0.00020 -0.00018 -0.00014 -0.00014 -0.00012 -0.00008 -0.00017 -0.00015 -0.00011 0.00025 0.00023 0.00023 0.00020 0.00018 0.00018 0.00021 0.00020 0.00019 0.00009 0.00009 0.00009 0.00006 0.00005 0.00006 0.00007 0.00006 0.00007 -0.00014 -0.00011 -0.00012 -0.00011 -0.00008 -0.00009 -0.00011 -0.00008 -0.00009 0.00117 0.00114 0.00119 0.00116 0.00113 0.00110 0.00004 0.00005 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00005 0.00002 0.00008 0.00005 -0.00002 -0.00008 -0.00006 -0.00012 -0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00006 0.00009 -0.00001 -0.00004 -0.00003 -0.00006 0.00003 0.00007 0.00001 0.00004 0.00002 -0.00007 -0.00002 -0.00010 -0.00048 -0.00055 -0.00049 -0.00040 -0.00047 -0.00041 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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0.00012 0.00012 0.00013 0.00013 0.00013 0.00017 0.00016 0.00018 0.00017 0.00017 0.00018 0.00016 0.00015 0.00017 0.00008 0.00009 0.00009 0.00007 0.00009 0.00009 0.00008 0.00009 0.00009 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 0.00006 0.00009 0.00005 0.00005 0.00007 0.00004 0.00006 0.00008 0.00004 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 0.00008 0.00007 -0.00011 -0.00010 -0.00009 -0.00011 -0.00011 -0.00009 -0.00011 -0.00010 -0.00008 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00056 0.00069 0.00052 0.00065 0.00057 0.00070 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00005 0.00006 -0.00008 -0.00007 -0.00007 -0.00002 0.00006 0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00005 -0.00007 0.00000 -0.00013 0.00010 0.00004 0.00011 0.00005 -0.00013 -0.00008 -0.00001 0.00004 -0.00024 -0.00031 -0.00030 -0.00037 -0.00007 -0.00007 -0.00012 0.00000 0.00000 -0.00005 0.00014 0.00005 -0.00003 0.00006 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00012 0.00001 0.00006 -0.00005 0.00002 -0.00003 0.00002 -0.00002 -0.00004 0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00003 0.00000 -0.00002 0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00012 0.00009 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00006 -0.00006 0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00003 -0.00003 -0.00012 0.00016 -0.00012 -0.00002 0.00012 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00002 0.00006 0.00006 0.00006 0.00010 0.00011 0.00053 0.00049 0.00051 0.00049 0.00045 0.00046 0.00046 0.00042 0.00043 0.00068 0.00066 0.00067 0.00064 0.00062 0.00063 0.00065 0.00062 0.00063 -0.00020 -0.00015 -0.00018 -0.00015 -0.00010 -0.00013 -0.00016 -0.00011 -0.00014 -0.00013 -0.00009 -0.00008 -0.00009 -0.00005 -0.00005 -0.00011 -0.00007 -0.00006 0.00030 0.00029 0.00029 0.00024 0.00024 0.00023 0.00028 0.00027 0.00027 -0.00002 -0.00002 0.00000 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00012 -0.00010 -0.00012 -0.00010 -0.00008 -0.00010 -0.00011 -0.00008 -0.00010 0.00173 0.00183 0.00171 0.00181 0.00170 0.00180 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00009 0.00008 0.00000 -0.00002 -0.00009 -0.00010 0.00000 -0.00001 -0.00004 -0.00004 -0.00003 -0.00002 0.00005 -0.00004 0.00006 -0.00004 0.00009 0.00000 0.00008 -0.00001 -0.00010 -0.00001 0.00000 0.00008 -0.00022 -0.00038 -0.00031 -0.00047 -0.00054 -0.00062 -0.00061 -0.00040 -0.00047 -0.00046 2.68590 2.68607 2.63220 2.37684 2.92070 2.92022 2.09799 2.09792 2.92037 2.09754 2.09767 2.92060 2.09799 2.09806 2.91874 2.09772 2.09792 2.92034 2.09818 2.09820 2.94360 2.09494 2.09478 2.92143 2.09817 2.09823 2.86577 2.09204 2.09272 2.91797 2.09627 2.09631 2.68427 2.68982 2.09095 2.08931 2.09096 2.65844 2.07154 2.65077 2.07184 2.69258 2.06623 2.69473 2.06959 2.79568 2.96400 1.97496 1.90744 1.90863 1.90710 1.90732 1.85451 1.97801 1.90707 1.90594 1.90777 1.90687 1.85410 1.97942 1.90719 1.90650 1.90674 1.90615 1.85363 1.96929 1.90882 1.90826 1.91036 1.90843 1.85520 1.97709 1.90785 1.90720 1.90688 1.90681 1.85396 1.96679 1.91338 1.91548 1.90404 1.90459 1.85623 1.97890 1.90830 1.90783 1.90562 1.90548 1.85354 1.95475 1.89650 1.89319 1.92455 1.92246 1.87008 1.97155 1.90524 1.90494 1.91192 1.91230 1.85417 2.11147 2.10733 2.06359 1.93667 1.94722 1.93648 1.88140 1.87783 1.88146 2.11838 2.08004 2.08476 2.11161 2.08160 2.08996 2.09450 2.08007 2.10861 2.10283 2.11507 2.06527 2.07545 2.16277 2.04497 2.17610 2.04757 2.05951 1.85944 1.86892 1.95067 1.86854 1.95151 1.95895 -3.14071 -1.00871 1.01246 1.01314 -3.13804 -1.11688 -1.01022 1.12178 -3.14024 -3.13287 1.01858 -1.00240 -1.00335 -3.13508 1.12712 1.01910 -1.11263 -3.13362 -3.12630 1.02624 -0.99852 1.02528 -1.10537 -3.13013 -0.99679 -3.12744 1.13099 3.14097 -1.01141 1.01074 -1.01023 1.12057 -3.14047 1.01031 3.14111 -1.11993 -3.13883 1.02023 -1.01249 -1.00905 -3.13317 1.11729 1.01667 -1.10745 -3.14017 -3.13884 1.01361 -1.00863 1.01301 -1.11773 -3.13997 -1.00838 -3.13912 1.12183 -3.12038 1.03247 -0.99494 -0.99097 -3.12130 1.13447 1.03032 -1.10001 -3.12743 3.13910 -1.01247 1.00722 -1.01186 1.11975 3.13944 1.00757 3.13919 -1.12430 -1.58279 1.51507 0.53143 -2.65390 2.59183 -0.59350 -1.04619 3.13869 1.04044 3.10913 1.01082 -1.08742 1.08155 -1.01675 -3.11500 3.09626 -0.04895 -0.00266 3.13531 -3.09642 0.04955 0.00262 -3.13461 0.00028 3.13903 -3.13768 0.00106 -0.00020 -3.13856 3.13701 -0.00136 0.00217 3.14144 -3.13652 0.00274 -0.00222 3.14154 3.13624 -0.00318 3.14033 -0.00059 -0.00355 3.13871 2.09906 -2.10129 -0.00106 -1.04315 1.03968 3.13991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.005197 0.001323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.210949e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 21 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 17 41 42 43 18 44 19 45 20 46 20 47 21 22 1.4212 1.4214 1.3929 1.2577 1.5456 1.5453 1.1102 1.1102 1.5454 1.11 1.11 1.5455 1.1102 1.1103 1.5445 1.1101 1.1102 1.5454 1.1103 1.1103 1.5577 1.1086 1.1085 1.546 1.1103 1.1103 1.5165 1.1071 1.1074 1.5441 1.1093 1.1093 1.4205 1.4234 1.1065 1.1056 1.1065 1.4068 1.0962 1.4027 1.0964 1.4248 1.0934 1.426 1.0952 1.4795 1.5685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 16 13 13 13 41 41 42 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 4 4 20 1 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 22 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 17 17 41 42 43 42 43 43 18 44 44 19 45 45 20 46 46 20 47 47 19 21 21 20 22 22 2 3 21 3 21 21 113.1538 109.2908 109.3557 109.2709 109.2801 106.2567 113.3334 109.2651 109.2027 109.3054 109.2561 106.2325 113.4144 109.2718 109.2349 109.2466 109.2141 106.2065 112.8296 109.3666 109.337 109.4558 109.3458 106.295 113.2764 109.3108 109.2762 109.2559 109.2535 106.2253 112.6907 109.6285 109.7489 109.0943 109.122 106.3545 113.3828 109.3359 109.3108 109.1842 109.1759 106.2001 111.9974 108.6632 108.4707 110.2682 110.1487 107.1481 112.9611 109.1629 109.1462 109.5438 109.5666 106.2365 120.9852 120.7357 118.2331 110.9646 111.567 110.9521 107.7958 107.5912 107.7996 121.3748 119.1795 119.4454 120.9879 119.2675 119.7441 120.0061 119.1758 120.8179 120.4832 121.1836 118.3329 118.9145 123.9154 117.1699 124.6834 117.3244 117.9922 106.5454 107.0826 111.758 107.0594 111.8136 112.2391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 37 37 38 38 11 11 11 39 39 39 40 40 40 12 12 17 17 12 12 16 16 14 14 44 44 14 14 45 45 16 16 46 46 17 17 47 47 18 18 19 19 4 4 4 20 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 17 16 17 16 17 41 42 43 41 42 43 41 42 43 18 44 18 44 19 45 19 45 20 46 20 46 20 47 20 47 19 21 19 21 18 21 18 21 4 22 4 22 1 2 3 1 2 -179.9483 -57.7959 58.0082 58.0476 -179.8 -63.996 -57.8852 64.2672 -179.9288 -179.5309 58.3322 -57.4625 -57.5156 -179.6526 64.5528 58.3638 -63.7732 -179.5678 -179.1628 58.7618 -57.2491 58.7073 -63.3682 -179.3791 -57.1489 -179.2244 64.7647 179.9758 -57.9411 57.9209 -57.8732 64.2099 -179.9281 57.8959 179.979 -64.1591 -179.834 58.4599 -58.0065 -57.8086 -179.5148 64.0188 58.2574 -63.4487 -179.9152 -179.8593 58.0588 -57.8064 58.027 -64.055 -179.9202 -57.7918 -179.8737 64.2611 -178.7832 59.1573 -57.006 -56.7751 -178.8345 65.0022 59.0354 -63.024 -179.1874 179.8641 -58.0049 57.716 -57.9695 64.1615 179.8824 57.7361 179.8671 -64.412 -90.7864 86.7021 30.3509 -152.1607 148.4037 -34.1079 -59.9434 179.8328 59.6128 178.1395 57.9157 -62.3043 61.9686 -58.2552 -178.4752 177.3973 -2.809 -0.1525 179.6412 -177.4063 2.8446 0.1498 -179.5993 0.0188 179.8551 -179.7743 0.062 -0.0141 -179.8239 179.7338 -0.076 0.119 179.9911 -179.7145 0.1576 -0.1216 179.9977 179.6936 -0.1871 179.9402 -0.0121 -0.1856 179.8621 120.2986 -120.3598 -0.0258 -59.7455 59.5961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.1872095999998 AuxInfo=1/0/N:15,13,11,9,7,5,6,8,10,12,16,17,18,19,14,20,21,22,1,2,3,4/E:(11,12)(13,14)(19,20,21)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47FFFO1CCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s16;s17;s18s19;s4s20;s1s2s3s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.185610 0.000000 2.175190 2.175108 0.000000 3.520316 2.867492 2.888453 0.000000 11.161637 12.231671 12.503864 10.882376 0.000000 9.830650 10.801957 11.101523 9.382473 1.530349 0.000000 12.331955 13.230511 13.600357 11.759240 1.530412 2.525687 0.000000 8.647125 9.829576 10.005878 8.583248 2.558911 1.531947 3.907728 0.000000 13.649927 14.636642 14.982564 13.232154 2.527383 3.886861 1.530565 5.085676 0.000000 7.309556 8.384610 8.575388 7.055366 3.929806 2.559680 5.085127 1.532614 6.414328 0.000000 14.841123 15.688791 16.107311 14.186901 3.886877 5.051523 2.525839 6.399960 1.530340 7.610859 0.000000 6.181911 7.546667 7.554546 6.487604 5.114210 3.928384 6.423581 2.555428 7.641063 1.533722 8.936377 0.000000 16.180348 17.102558 17.497176 15.651080 5.083915 6.398144 3.906047 7.641989 2.557116 8.947202 1.530235 10.197133 0.000000 4.826294 6.092243 6.101067 5.005997 6.435547 5.106974 7.632421 3.909668 8.943408 2.547940 10.158089 1.508030 11.485596 0.000000 17.379495 18.185500 18.641432 16.661010 6.405152 7.603226 5.077607 8.940318 3.919630 10.162293 2.551906 11.483224 1.520821 12.709474 0.000000 4.062514 5.190956 5.618520 4.633982 7.153309 5.816984 8.293667 4.705083 9.613405 3.377202 10.792591 2.514304 12.131760 1.394895 13.326226 0.000000 4.718799 5.909958 5.523570 4.346609 7.195912 5.846152 8.333397 4.746609 9.671384 3.377344 10.838864 2.515002 12.186438 1.394934 13.376364 2.416076 0.000000 2.947744 3.819594 4.381771 3.423561 8.443125 7.048980 9.513438 6.019428 10.881143 4.607854 12.002701 3.797299 13.380126 2.415923 14.527187 1.394801 2.789743 0.000000 3.801621 4.750940 4.259438 3.023391 8.479139 7.072966 9.547994 6.051824 10.932295 4.607849 12.044228 3.797633 13.429619 2.415827 14.573099 2.789668 1.394670 2.415972 0.000000 2.768339 3.521625 3.533746 2.356606 9.036012 7.601503 10.084393 6.593721 11.486866 5.113293 12.583969 4.297672 13.986251 2.789642 15.113975 2.415952 2.415877 1.394914 1.394840 0.000000 2.384942 2.385143 2.401062 1.247501 10.430515 8.971126 11.424216 8.021614 12.853361 6.524090 13.902794 5.752043 15.329448 4.244014 16.415822 3.746573 3.746757 2.467520 2.467908 1.454371 0.000000 1.357098 1.357175 1.358936 2.377778 11.525159 10.112384 12.595201 9.053709 13.983701 7.613584 15.091709 6.659365 16.487410 5.189432 17.618225 4.504392 4.842719 3.189199 3.651558 2.587103 1.521526 0.000000 11.407876 12.600203 12.690417 11.173417 1.096619 2.160762 2.162959 2.800654 2.769642 4.221703 4.179165 5.241316 5.212065 6.626638 6.591959 7.503106 7.262050 8.803635 8.599006 9.291253 10.705702 11.795486 0.000000 11.188631 12.325793 12.682369 11.215581 1.096682 2.158589 2.161737 2.785231 2.745679 4.220759 4.177237 5.236836 5.207197 6.607872 6.589942 7.189742 7.527050 8.527098 8.813245 9.257554 10.667197 11.659129 1.765252 0.000000 9.741859 10.550975 11.060849 9.235373 2.157934 1.097105 2.738775 2.154337 4.155696 2.788418 5.152256 4.216395 6.556449 5.221311 7.661088 5.693631 6.073071 6.869591 7.187109 7.537220 8.853468 9.986909 3.064203 2.509503 0.000000 9.979105 10.860375 11.058637 9.177850 2.156095 1.097026 2.751198 2.155875 4.179290 2.775293 5.166949 4.204020 6.570980 5.230301 7.676534 6.070831 5.728687 7.198202 6.912007 7.567973 8.890619 10.134583 2.499379 3.061436 1.761176 0.000000 12.236955 13.001755 13.541915 11.617491 2.162100 2.742814 1.096748 4.176078 2.159550 5.184502 2.762167 6.583338 4.196285 7.687032 5.198948 8.185106 8.471123 9.357821 9.608895 10.011794 11.307340 12.469832 3.068498 2.518032 2.497825 3.065323 0.000000 12.460535 13.289828 13.575422 11.608186 2.159660 2.763493 1.096780 4.198779 2.162354 5.206355 2.744267 6.603408 4.175158 7.724565 5.180057 8.483935 8.260017 9.635470 9.438824 10.069705 11.372119 12.623706 2.498985 3.065973 3.078944 2.533916 1.765227 0.000000 8.667336 9.928566 10.214227 8.985390 2.791819 2.156864 4.199469 1.096991 5.206167 2.158462 6.586470 2.783006 7.733277 4.174057 9.080566 4.742618 5.225019 6.118723 6.499647 6.878648 8.310927 9.207914 3.138412 2.568711 2.494169 3.059338 4.369239 4.732997 0.000000 8.948401 10.275337 10.229348 8.947613 2.777188 2.156448 4.199794 1.096967 5.211861 2.156690 6.588174 2.775010 7.732702 4.200805 9.083050 5.204819 4.837503 6.502828 6.212621 6.931118 8.370099 9.385736 2.569735 3.093458 3.057997 2.507171 4.713076 4.393819 1.761551 0.000000 13.671701 14.709758 15.131415 13.502602 2.768266 4.177304 2.163070 5.211703 1.096662 6.599698 2.160775 7.730517 2.799504 9.071337 4.210451 9.639469 9.924740 10.943420 11.195397 11.660512 13.043079 14.091946 3.121344 2.531937 4.341592 4.713141 2.499782 3.068727 5.098661 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2.581574 6.510301 1.545386 7.735277 0.000000 6.804544 6.783694 8.110237 6.606202 5.164734 3.965248 6.509200 2.582289 7.748245 1.557701 9.076001 0.000000 16.582581 15.699044 17.521317 16.048275 5.167074 6.510695 3.966034 7.749506 2.583509 9.070780 1.545954 10.331693 0.000000 5.396695 5.395742 6.609385 5.121643 6.471299 5.122724 7.702322 3.926945 9.037342 2.548688 10.283698 1.516493 11.610656 0.000000 17.720381 16.698708 18.554877 17.118583 6.507208 7.737440 5.157753 9.072257 3.961531 10.311336 2.576195 11.644689 1.544127 12.859656 0.000000 4.365390 4.363737 5.802258 4.878768 7.254040 5.882346 8.423117 4.784434 9.783027 3.410726 10.984730 2.556439 12.334379 1.420453 13.548682 0.000000 5.389794 5.390998 6.220248 4.258407 7.190252 5.826333 8.354660 4.740148 9.707539 3.372518 10.907038 2.555823 12.251369 1.423402 13.464107 2.440635 0.000000 3.064853 3.063102 4.397004 3.722210 8.519889 7.087307 9.611716 6.085817 11.021839 4.630294 12.161272 3.854703 13.553841 2.465268 14.716105 1.406803 2.826735 0.000000 4.410140 4.412069 4.940192 2.855964 8.460489 7.035686 9.546928 6.045469 10.950002 4.596326 12.086489 3.847988 13.473632 2.459608 14.633752 2.817991 1.402722 2.455262 0.000000 3.081206 3.081073 3.810777 2.426622 9.076052 7.610675 10.139374 6.640100 11.574384 5.132972 12.689024 4.374712 14.102357 2.858965 15.242686 2.452359 2.455697 1.424831 1.425979 0.000000 2.476431 2.477356 2.460503 1.257739 10.472298 8.981767 11.473184 8.080519 12.935732 6.557601 13.996443 5.852018 15.437128 4.336637 16.530469 3.835139 3.780167 2.563473 2.479714 1.479477 0.000000 1.421242 1.421381 1.392915 2.419321 11.347359 9.853747 12.317112 8.984655 13.788027 7.471149 14.820805 6.786316 16.271743 5.303579 17.340409 4.424265 5.068257 3.017462 3.906425 2.612903 1.568478 0.000000 11.923943 11.416762 12.988077 11.310521 1.110206 2.180619 2.180143 2.812587 2.809511 4.246534 4.252184 5.281705 5.282333 6.645010 6.685032 7.589953 7.234420 8.867467 8.558334 9.314700 10.723240 11.707568 0.000000 11.654938 11.127551 12.887483 11.528701 1.110174 2.181437 2.180239 2.812326 2.816273 4.255487 4.256952 5.287008 5.290898 6.662962 6.692856 7.321946 7.550091 8.646936 8.837283 9.346116 10.773714 11.554369 1.776263 0.000000 9.912736 9.044102 10.889908 9.637651 2.180113 1.109972 2.806664 2.180480 4.252777 2.807663 5.278349 4.256757 6.690220 5.252030 7.815815 5.765514 6.076546 6.914679 7.172995 7.560102 8.886813 9.613528 3.095767 2.537565 0.000000 10.228487 9.399406 11.010335 9.377120 2.179360 1.110049 2.807376 2.179899 4.247995 2.794647 5.274997 4.249624 6.683314 5.229485 7.809505 6.102670 5.680230 7.189387 6.827453 7.522363 8.826950 9.798515 2.533874 3.095829 1.775694 0.000000 12.465751 11.485059 13.375614 12.099548 2.180157 2.811008 1.110209 4.252448 2.180004 5.276170 2.809392 6.691519 4.253479 7.790476 5.274818 8.343055 8.533631 9.486840 9.651574 10.104055 11.401971 12.128331 3.095668 2.533077 2.580604 3.136138 0.000000 12.708762 11.755256 13.462524 11.882167 2.179710 2.803623 1.110250 4.247850 2.179614 5.261687 2.809075 6.681414 4.251605 7.767763 5.272174 8.571416 8.247810 9.679643 9.388175 10.065968 11.344747 12.264655 2.537732 3.095420 3.122833 2.573293 1.775743 0.000000 9.221898 8.947115 10.587344 9.264465 2.819282 2.181346 4.258118 1.110068 5.295798 2.181741 6.699813 2.807886 7.842532 4.222706 9.215165 4.871396 5.259813 6.247060 6.551025 6.990957 8.453603 9.229400 3.147978 2.593056 2.532023 3.096163 4.446503 4.788354 0.000000 9.577798 9.325420 10.730443 9.012134 2.807028 2.181042 4.250393 1.110176 5.279302 2.180398 6.686884 2.809762 7.823758 4.210638 9.198670 5.282097 4.813346 6.567217 6.188660 6.968472 8.409548 9.440786 2.579927 3.127452 3.096381 2.540423 4.785614 4.444200 1.776600 0.000000 14.138384 13.446504 15.273118 13.899201 2.813554 4.257207 2.180916 5.288584 1.110315 6.693737 2.180083 7.834987 2.813039 9.180950 4.252269 9.839686 9.982016 11.126881 11.249167 11.793564 13.187398 13.965908 3.132020 2.589877 4.452231 4.786959 2.536378 3.095790 5.182905 5.458818 0.000000 14.352298 13.677089 15.348343 13.709418 2.812854 4.251657 2.180471 5.284345 1.110319 6.681616 2.180055 7.825754 2.811163 9.160964 4.249615 10.033331 9.737983 11.290926 11.023128 11.760082 13.137033 14.083556 2.581733 3.142088 4.786263 4.437747 3.095738 2.535054 5.478667 5.161654 1.776102 0.000000 7.816201 7.200631 8.631479 6.918973 4.248520 2.809993 5.274332 2.182882 6.681165 1.108607 7.813108 2.187521 9.195143 2.766293 10.366325 3.789786 3.120144 4.797276 4.278981 5.011871 6.354560 7.410096 4.435087 4.789513 3.143039 2.572772 5.462506 5.146007 3.098476 2.535667 7.042341 6.798927 0.000000 7.374421 6.699362 8.449558 7.241042 4.256805 2.808278 5.279024 2.184361 6.693919 1.108510 7.822792 2.187809 9.210613 2.784424 10.379649 3.192078 3.770959 4.346881 4.785475 5.040384 6.409544 7.135792 4.788909 4.460852 2.585124 3.118563 5.165633 5.443095 2.542844 3.098581 6.831533 7.042935 1.774787 0.000000 15.030189 13.976412 15.890812 14.599962 4.254921 5.282470 2.812256 6.691422 2.181114 7.819006 1.110307 9.209083 2.179644 10.351492 2.802801 10.924978 11.046519 12.064446 12.171193 12.662621 13.940004 14.666074 4.787874 4.448855 5.163504 5.459224 2.582944 3.134954 6.822180 7.040617 2.535766 3.096331 7.943284 7.748400 0.000000 15.229032 14.195551 15.960329 14.416719 4.252949 5.275835 2.809900 6.686247 2.180817 7.806428 1.110345 9.199274 2.179565 10.331554 2.800850 11.097383 10.824218 12.213420 11.960134 12.628891 13.889701 14.775425 4.446409 4.790355 5.451699 5.153267 3.131590 2.580000 7.047956 6.811298 3.096154 2.536780 7.725900 7.932996 1.775823 0.000000 6.913122 7.051772 8.460428 7.223201 5.283733 4.245654 6.685747 2.808401 7.831633 2.180752 9.206743 1.107057 10.397738 2.165289 11.750571 2.702285 3.424321 4.091800 4.597946 4.882121 6.348129 7.095026 5.469824 5.171040 4.432793 4.776798 6.805513 7.030396 2.578016 3.140825 7.760832 7.958299 3.093308 2.525162 9.295266 9.458993 0.000000 7.410241 7.558955 8.671871 6.928374 5.256902 4.232966 6.665245 2.788480 7.800292 2.178508 9.180508 1.107434 10.363499 2.164056 11.720172 3.410780 2.713716 4.594205 4.093914 4.880698 6.321393 7.400157 5.138032 5.435617 4.771988 4.428963 7.020636 6.788113 3.107269 2.558127 7.925509 7.719737 2.535582 3.092054 9.443105 9.269357 1.781834 0.000000 16.646128 15.840125 17.707018 16.327591 5.285688 6.692709 4.253516 7.831863 2.811150 9.207415 2.178623 10.397153 1.109304 11.722996 2.181951 12.379615 12.470122 13.639613 13.717990 14.282950 15.648747 16.422906 5.460608 5.174021 6.818608 7.037932 4.446089 4.785637 7.767011 7.946143 2.584159 3.133690 9.460805 9.311178 2.532821 3.093597 10.344872 10.458339 0.000000 16.823848 16.032241 17.767821 16.162359 5.281637 6.685434 4.250294 7.824944 2.808635 9.194550 2.178421 10.385955 1.109324 11.703130 2.182260 12.529777 12.271592 13.769501 13.529216 14.251170 15.602228 16.518893 5.161105 5.467485 7.037575 6.801803 4.784434 4.441046 7.963204 7.741024 3.132864 2.579372 9.277208 9.463332 3.093504 2.534186 10.489456 10.299096 1.774627 0.000000 17.804390 16.716458 18.518352 17.000725 6.722834 7.854108 5.315485 9.237038 4.283769 10.404588 2.843929 11.779200 2.198015 12.937655 1.106491 13.680795 13.436730 14.800753 14.570131 15.234219 16.482288 17.344353 6.843511 7.078323 7.975469 7.768650 5.495098 5.195432 9.507487 9.324803 4.816014 4.471429 10.341188 10.504192 3.167315 2.615463 11.986441 11.826221 3.108187 2.547204 0.000000 18.700087 17.729074 19.581843 18.127482 7.363558 8.669672 6.098653 9.944756 4.782072 11.239682 3.540021 12.526191 2.204958 13.785066 1.105622 14.489595 14.402687 15.686036 15.601219 16.226767 17.535010 18.353215 7.464658 7.473350 8.787938 8.780597 6.265030 6.262856 10.036113 10.017148 4.941250 4.939305 11.325242 11.341223 3.818610 3.818560 12.594383 12.559885 2.529459 2.531959 1.787318 0.000000 17.631573 16.526790 18.455368 17.154744 6.723288 7.856968 5.314806 9.239949 4.283236 10.412608 2.841157 11.786020 2.197857 12.952295 1.106493 13.538941 13.615868 14.675414 14.742901 15.260228 16.522524 17.248215 7.071297 6.850450 7.777960 7.973829 5.197432 5.491043 9.340068 9.494215 4.474833 4.813204 10.503589 10.362755 2.614492 3.160129 11.856442 11.963192 2.548859 3.108367 1.785690 1.787361 0.000000 4.815725 4.815214 6.447373 5.846719 7.039548 5.754748 8.210673 4.677192 9.519256 3.498549 10.728923 2.757586 12.042899 2.176628 13.267104 1.096213 3.434669 2.167257 3.914195 3.443202 4.725810 5.054722 7.471731 6.956284 5.520387 6.157323 8.048341 8.490582 4.534366 5.305322 9.464262 9.842467 4.138998 3.090468 10.606541 10.943119 2.490209 3.730818 11.999781 12.295903 13.481113 14.187315 13.206400 0.000000 6.400425 6.404095 7.106798 4.909220 6.922737 5.653120 8.085934 4.596830 9.381366 3.432658 10.587614 2.756947 11.891807 2.180371 13.113670 3.434935 1.096377 3.923102 2.166950 3.447467 4.646317 6.035211 6.816063 7.377868 6.085597 5.391306 8.396900 7.900564 5.250233 4.442182 9.726317 9.300386 2.984152 4.089747 10.828798 10.445745 3.751216 2.515218 12.165892 11.824216 13.037795 14.029613 13.346975 4.341494 0.000000 2.480473 2.479845 4.037446 4.079592 9.204146 7.786681 10.254810 6.839878 11.662070 5.431510 12.769690 4.717561 14.164352 3.446280 15.301152 2.162035 3.919996 1.093417 3.454967 2.195906 2.825296 2.662681 9.635964 9.254766 7.491829 7.958782 10.034114 10.378021 6.891551 7.413569 11.709020 12.004270 5.688275 4.987184 12.594694 12.867117 4.777178 5.531505 14.203272 14.443339 15.424416 16.274592 15.194555 2.478724 5.016341 0.000000 4.867808 4.872737 4.986735 2.499622 9.140095 7.734466 10.179355 6.808254 11.575636 5.408392 12.676165 4.735269 14.062417 3.457994 15.193764 3.912999 2.181269 3.439594 1.095185 2.171452 2.644885 4.206362 9.162221 9.602062 7.939122 7.402363 10.339266 9.923354 7.406795 6.846062 11.948982 11.590054 4.928207 5.678489 12.806909 12.470223 5.559798 4.815086 14.371379 14.070461 15.062588 16.163597 15.341996 5.009189 2.513777 4.352618 0.000000 0.8595893 0.0462549 0.0456751 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= 239 239 239 239 239 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 11316 LenP2D= 34962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.60D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 239 239 239 239 239 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1073.77801648966 -1073.89426800726 -0.116251517600 -1074.18579823190 -0.291530224637 -1071.67435594752 2.511442284375 -1074.16361107416 -2.489255126633 -1074.30486941114 -0.141258336982 -1074.32722218855 -0.022352777416 -1074.32929081393 -0.002068625378 -1074.33007522931 -0.000784415374 -1074.33010757911 -0.000032349807 -1074.33036752804 -0.000259948930 -1074.33036759435 -0.000000066312 -1074.33036795207 -0.000000357715 -1074.33036797305 -0.000000020979 -1074.33036801176 -0.000000038714 -1074.33036801482 -0.000000003059 -1074.33036801492 -0.000000000097 -1074.33036801496 -0.000000000043 -1074.33036801 18 1.070452681298e+03 -5.786010433022e+03 2.005137847722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95698575e+00 -8.17867532e-01 5.18420246e-03 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 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013899192 -0.042865775 0.017846153 -0.015056710 0.026642871 0.035657943 -0.027009739 -0.003336001 -0.034322863 -0.010685006 0.013220415 -0.009632784 -0.004869547 0.008538115 0.000751998 -0.003896493 -0.005115067 -0.000506301 0.001703055 -0.011593991 0.000059280 -0.001188768 0.002287090 -0.001026896 0.001463046 0.009933236 -0.000843763 0.002967435 0.000558177 0.000881340 0.004059909 -0.004536739 0.000442569 -0.002981911 -0.005942293 -0.000044986 -0.001998017 -0.001049656 0.000218062 0.021865144 -0.010889456 -0.001133339 0.002753423 0.000910628 -0.000061887 -0.004470966 0.004712124 0.009872786 -0.004628740 0.003498169 -0.008564385 0.001768467 -0.005162883 0.015545531 0.002902834 0.004874772 -0.016675874 -0.004545950 -0.009619108 0.004270402 0.005045371 0.020308587 -0.009575812 0.012997573 0.005087721 -0.004681065 0.001419723 -0.005017165 -0.005973988 0.000972704 -0.005543301 0.005868247 -0.000470144 0.005412867 0.006037227 -0.000341352 0.005679565 -0.005952049 -0.001375093 0.005030571 0.005848106 -0.000234353 0.005265291 -0.005831288 0.000354184 -0.005718090 0.006089297 0.001132466 -0.005864673 -0.006132014 0.000307768 -0.005270345 0.005989787 0.000953274 -0.005485442 -0.005882745 -0.000928384 0.004833013 -0.005524341 -0.001851226 0.004627804 0.005614219 -0.001223577 0.005516650 0.006081025 -0.001008856 0.005431237 -0.006136785 0.002465980 -0.002950862 0.006224615 0.002382711 -0.002362229 -0.006251084 -0.000359121 -0.006217437 0.005693294 0.000174128 -0.005939876 -0.005853201 0.000690616 0.005463268 -0.005359000 0.007695264 -0.001084461 0.000306517 0.000171117 0.005217065 0.005646046 0.003823851 -0.002009521 0.004363339 0.003503032 -0.002169432 -0.004443633 -0.003888238 0.000441188 0.004770496 -0.004460075 0.002253381 -0.003668197 0.042865775 0.008885740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1074.35992415208 -1074.35994774454 -0.000023592463 -1074.35994777484 -0.000000030303 -1074.35994782591 -0.000000051064 -1074.35994784508 -0.000000019171 -1074.35994785110 -0.000000006025 -1074.35994785118 -0.000000000072 -1074.35994785117 0.000000000010 -1074.35994785 8 1.068984934892e+03 -5.745126511486e+03 1.985685798222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.314781 -24.314752 -24.314424 -18.792368 -10.158831 -10.029120 -9.946780 -9.945887 -9.938329 -9.934115 -9.929387 -9.929326 -9.916804 -9.908020 -9.899983 -9.894897 -9.891672 -9.889204 -9.888335 -9.887605 -9.886321 -9.879646 -1.200965 -1.125147 -1.121508 -0.989452 -0.809924 -0.751892 -0.733665 -0.719591 -0.704595 -0.699446 -0.682663 -0.662551 -0.633101 -0.601007 -0.580611 -0.573687 -0.552619 -0.539392 -0.527299 -0.527122 -0.525834 -0.514793 -0.510392 -0.501422 -0.449918 -0.443201 -0.432076 -0.420224 -0.415558 -0.403915 -0.402965 -0.401698 -0.398741 -0.393848 -0.392820 -0.387383 -0.377791 -0.373982 -0.368930 -0.367457 -0.363261 -0.360553 -0.354740 -0.354281 -0.345352 -0.336999 -0.334968 -0.325353 -0.321618 -0.314571 -0.303276 -0.301313 -0.298747 -0.288756 -0.286745 -0.279404 -0.278065 -0.273209 -0.262034 -0.253737 -0.244703 -0.242279 -0.131204 -0.062486 -0.040589 0.024599 0.042039 0.052229 0.070719 0.073041 0.079607 0.083861 0.089197 0.096106 0.100127 0.104721 0.118687 0.120817 0.125301 0.130358 0.134595 0.136117 0.142980 0.144671 0.145774 0.151559 0.157299 0.160333 0.163090 0.167114 0.169904 0.171860 0.177557 0.179374 0.187238 0.192146 0.192359 0.194108 0.196825 0.206385 0.213003 0.215903 0.222456 0.224808 0.227560 0.236375 0.240132 0.245213 0.246942 0.249891 0.261744 0.272927 0.278102 0.280185 0.283715 0.286220 0.292351 0.296058 0.298701 0.304736 0.307674 0.314518 0.317559 0.325096 0.329379 0.339932 0.343766 0.343963 0.351430 0.359357 0.361667 0.372082 0.372999 0.375745 0.379195 0.389059 0.394549 0.398729 0.407993 0.416973 0.422031 0.428817 0.430966 0.444289 0.446814 0.456578 0.460403 0.478981 0.482290 0.492187 0.503024 0.508954 0.516539 0.527420 0.540700 0.545961 0.560632 0.575822 0.581656 0.587686 0.605479 0.633838 0.640620 0.682345 0.685382 0.700495 0.712616 0.748285 0.754362 0.781633 0.783393 0.790030 0.819201 0.828119 0.833802 0.855933 0.863846 0.903293 0.907874 0.917988 0.929538 0.940996 0.952482 0.956430 0.962364 0.965314 0.973549 0.981958 0.989312 1.007055 1.015297 1.017109 1.020152 1.031347 1.048589 1.053090 1.075476 1.079007 1.083752 1.096666 1.110409 1.118470 1.128612 1.142425 1.144264 1.154343 1.164563 1.168814 1.169275 1.178680 1.181545 1.196885 1.200541 1.244700 1.264266 1.320397 1.323557 1.374710 1.392003 1.443008 1.482120 1.550355 1.645286 1.753581 1.884087 2.171784 22.259963 22.384612 22.465199 22.490773 22.536590 22.547998 22.563577 22.583858 22.610509 22.635868 22.651277 22.657384 22.664643 22.675514 22.685185 22.689031 22.709551 22.761157 41.509522 52.883570 52.944057 53.047094 37.166844 37.167135 37.166145 29.116734 15.963613 15.954561 15.953680 15.955462 15.954135 15.954154 15.953937 15.954416 15.956537 15.958054 15.958042 15.958072 15.958115 15.958136 15.958941 15.958168 15.958260 15.957723 3.297357 3.868640 3.879304 2.661680 1.505836 1.479887 1.398701 1.443276 1.614484 1.569420 1.874351 1.670527 1.567705 1.723592 1.785422 1.582934 1.708008 1.492655 2.496654 2.720616 1.245171 1.241782 1.224995 1.626503 1.294726 1.364677 0.973608 1.207000 1.556546 1.847254 2.311602 2.192880 1.280718 1.916653 2.274639 1.355642 1.115530 1.298228 2.816885 1.695236 2.729480 2.592542 1.256315 3.495719 1.153543 1.360211 1.336350 1.294105 1.220371 1.214467 1.250790 1.383989 1.090432 1.184549 1.055303 1.170979 1.041134 1.012013 1.502493 1.156902 1.455513 2.513083 2.019675 1.403040 1.866178 3.496873 3.948579 2.389016 1.130861 0.969689 1.046724 1.043437 0.964478 1.625087 1.630540 1.332423 1.101243 1.242657 1.133263 1.338130 1.285159 1.800486 1.260405 1.320369 1.244776 1.096061 1.495502 1.406446 1.237972 1.163221 1.302485 1.254622 0.843284 1.220451 1.117113 1.106500 1.187404 1.169021 1.508284 1.219018 1.477365 1.455665 1.545986 1.472067 1.435545 1.441024 1.656537 1.468968 1.379777 1.489112 1.483764 1.393243 1.251744 1.262251 1.514864 1.452139 1.926846 1.245000 1.220491 1.129866 1.243081 1.350734 1.843207 1.575236 1.698454 1.623779 1.626736 1.796958 1.592404 1.652438 1.644419 2.050441 1.965889 1.802852 1.726963 1.846500 1.714365 2.008864 1.779601 2.281063 2.016711 2.143081 1.883327 2.050691 1.956845 2.245155 2.043640 2.116263 2.237552 2.496711 2.538065 2.264523 2.414289 1.519923 2.210683 1.477428 2.378509 1.689385 2.260962 2.202046 3.183544 2.149202 2.387279 2.136595 2.139507 2.356084 2.804377 2.453040 2.542124 2.067048 3.168356 2.689902 2.528001 2.685800 3.001045 2.789392 3.002310 3.111297 3.203339 2.942561 3.037309 3.074769 3.375159 3.195962 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13104 0.86124 1.03050 0.91726 1.39670 1.15954 1.34905 0.49584 0.36085 0.46333 1.13104 0.86124 1.03048 0.91728 1.34015 1.31089 1.25426 0.46219 0.44979 0.40820 1.13103 0.86120 1.03413 0.90648 1.15575 1.34121 1.41329 0.34334 0.45625 0.48381 1.13258 0.85907 0.98287 0.86952 1.23214 0.99315 1.12679 0.37445 0.32918 0.27034 1.17431 0.81421 0.72359 0.61935 0.85822 0.87895 0.91408 0.05258 0.14148 0.20858 1.17431 0.81421 0.72329 0.62158 0.85954 0.87661 0.91554 0.05468 0.13708 0.21072 1.17431 0.81421 0.72356 0.61900 0.86023 0.87696 0.91396 0.05224 0.14053 0.20594 1.17431 0.81422 0.72351 0.62145 0.85581 0.88128 0.91571 0.04343 0.13745 0.20010 1.17431 0.81422 0.72383 0.61822 0.85946 0.87829 0.91337 0.05258 0.13925 0.20019 1.17433 0.81419 0.72592 0.62326 0.84940 0.87267 0.92294 0.05436 0.12691 0.22588 1.17432 0.81423 0.72486 0.61199 0.85946 0.87665 0.91312 0.04180 0.13847 0.19795 1.17425 0.81415 0.72090 0.69804 0.85573 0.88655 0.93588 0.06809 0.15006 0.26998 1.17431 0.81428 0.72445 0.60725 0.85426 0.87886 0.91553 0.06024 0.13146 0.19631 1.17448 0.81388 0.76369 0.41083 0.88515 0.75211 0.91390 -0.09142 0.11800 -0.25547 1.17426 0.81436 0.72496 0.68429 0.89408 0.88938 0.91521 0.18719 0.18072 0.23146 1.17438 0.81400 0.75050 0.56561 0.89225 0.79848 0.92661 0.11249 0.23012 0.15825 1.17438 0.81400 0.75025 0.57041 0.89737 0.79234 0.92727 0.12185 0.20278 0.15003 1.17440 0.81394 0.75503 0.57862 0.90012 0.76655 0.93569 0.08942 0.17355 0.10763 1.17441 0.81398 0.75569 0.57125 0.89452 0.76939 0.93735 0.09624 0.19460 0.13395 1.17433 0.81393 0.75149 0.45748 0.87029 0.82328 0.92488 -0.03285 0.16376 -0.23239 1.17457 0.81381 0.79243 0.36173 0.88729 0.75362 0.84414 0.10458 0.16411 0.06287 1.17493 0.81356 0.81510 0.38806 0.75277 0.68131 0.83521 0.08943 0.06925 0.09521 0.51382 0.29206 0.51383 0.29147 0.51372 0.28865 0.51369 0.28982 0.51375 0.29294 0.51373 0.29355 0.51365 0.28939 0.51359 0.29091 0.51365 0.29633 0.51364 0.29659 0.51382 0.27135 0.51367 0.27121 0.51353 0.29824 0.51351 0.29856 0.51255 0.27087 0.51202 0.27346 0.51418 0.29091 0.51417 0.29097 0.51093 0.27921 0.51137 0.27296 0.51093 0.27924 0.51476 0.24157 0.51475 0.24077 0.51380 0.22772 0.50983 0.21584 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 F F F O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.165338 -0.165512 -0.126486 -0.170085 -0.385359 -0.387570 -0.380948 -0.367269 -0.373707 -0.389863 -0.352842 -0.573628 -0.356952 0.514853 -0.695907 -0.422677 -0.400686 -0.294963 -0.341368 0.285802 0.040847 0.285173 0.194125 0.194696 0.197624 0.196484 0.193312 0.192722 0.196957 0.195500 0.190022 0.189761 0.214827 0.215118 0.188229 0.187932 0.216580 0.214515 0.194913 0.194858 0.209861 0.215666 0.209830 0.243669 0.244482 0.258476 0.274324 0.00000 2.38583250e+00 -9.30673385e-01 -1.10334556e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0642 -2.3655 -0.0280 6.5093 -175.2865 -136.4215 -129.9753 8.5434 -2.3488 -0.0109 -28.0587 10.8062 17.2525 8.5434 -2.3488 -0.0109 103.5730 -15.4249 -8.9195 -50.7843 -74.6675 12.1042 -47.3977 -14.3388 0.3003 -7.0825 -29579.9842 -932.6040 -753.7409 382.3028 -116.1394 49.0460 -83.8002 1.7539 -72.0971 -4859.9060 -4734.9754 -287.3627 8.7016 -10.1220 58.5606 0 -1074.3599479 5.76E-9 1.413E-5 -20.8609877,8.0341746,12.8268132,6.3518047,-1.7462689,-0.0080912 C01 [X(C18H25F3O1)] 2.3858325 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0.000000653 0.000003578 -0.000003228 -0.000001999 -0.000001180 0.000004127 -0.000002129 0.000003781 0.000002344 0.000002628 0.000000228 0.000006839 0.000000359 0.000005376 -0.000001586 0.000001105 -0.000000584 0.000002385 -0.000000345 -0.000008110 0.000003680 0.000001501 0.000001671 -0.000001219 0.000002034 0.000002041 -0.000003814 -0.000000725 -0.000002550 0.000002342 0.000003217 0.000000685 0.000001034 0.000001668 0.000002420 0.000008376 -0.000001814 0.000007186 -0.000002715 -0.000002065 0.000001954 0.000003007 -0.000002447 -0.000002592 -0.000000582 -0.000005334 0.000005957 -0.000000106 -0.000000115 0.000003065 -0.000005311 0.000004912 0.000002537 -0.000002400 0.000000649 -0.000006181 0.000006276 0.000005552 -0.000001317 -0.000014036 -0.000003271 -0.000004214 0.000005275 289.1872095999998 AuxInfo=1/0/N:15,13,11,9,7,5,6,8,10,12,16,17,18,19,14,20,21,22,1,2,3,4/E:(11,12)(13,14)(19,20,21)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47FFFO1CCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s16;s17;s18s19;s4s20;s1s2s3s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000145364 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H25F3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.1872095999998 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,6,8,10,12,16,17,18,19,14,20,21,22,1,2,3,4/E:(11,12)(13,14)(19,20,21)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47FFFO1CCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s16;s17;s18s19;s4s20;s1s2s3s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23984.inp" -scrdir="/scratch/" chk=000145364-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 000145364 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 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 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 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 (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| 0.000151 0.000042 0.075698 0.024745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036460e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.0958387431 270 628 270 84 84 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 47 47 47 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 0 289.1872095999998 AuxInfo=1/0/N:15,13,11,9,7,5,6,8,10,12,16,17,18,19,14,20,21,22,1,2,3,4/E:(11,12)(13,14)(19,20,21)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47FFFO1CCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s16;s17;s18s19;s4s20;s1s2s3s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278338 0.000000 2.263448 2.263222 0.000000 3.409147 3.410379 2.678516 0.000000 11.572858 10.935116 12.639898 11.137428 0.000000 10.142655 9.430647 11.130369 9.651519 1.545574 0.000000 12.647794 11.789263 13.569253 12.107068 1.545326 2.579745 0.000000 9.133360 8.723548 10.300099 8.786222 2.582472 1.545400 3.963800 0.000000 14.063826 13.280152 15.057588 13.570094 2.583569 3.964737 1.545525 5.166021 0.000000 7.693151 7.226682 8.772695 7.277752 3.959890 2.574113 5.153800 1.544535 6.504650 0.000000 15.179937 14.225686 16.052308 14.604211 3.965721 5.161296 2.581574 6.510301 1.545386 7.735277 0.000000 6.804544 6.783693 8.110237 6.606203 5.164734 3.965248 6.509200 2.582289 7.748244 1.557700 9.076000 0.000000 16.582581 15.699044 17.521317 16.048275 5.167074 6.510694 3.966034 7.749505 2.583509 9.070780 1.545954 10.331692 0.000000 5.396695 5.395742 6.609384 5.121644 6.471298 5.122724 7.702322 3.926945 9.037342 2.548687 10.283697 1.516493 11.610656 0.000000 17.720381 16.698707 18.554877 17.118583 6.507208 7.737439 5.157753 9.072256 3.961531 10.311336 2.576195 11.644689 1.544126 12.859656 0.000000 4.365390 4.363737 5.802257 4.878768 7.254040 5.882347 8.423117 4.784435 9.783027 3.410726 10.984730 2.556439 12.334379 1.420453 13.548681 0.000000 5.389795 5.390998 6.220248 4.258408 7.190251 5.826333 8.354660 4.740148 9.707538 3.372518 10.907038 2.555823 12.251369 1.423403 13.464106 2.440635 0.000000 3.064853 3.063103 4.397003 3.722210 8.519889 7.087308 9.611715 6.085818 11.021839 4.630294 12.161271 3.854703 13.553841 2.465268 14.716105 1.406803 2.826736 0.000000 4.410140 4.412069 4.940192 2.855965 8.460489 7.035686 9.546927 6.045470 10.950002 4.596325 12.086488 3.847988 13.473632 2.459608 14.633752 2.817990 1.402722 2.455262 0.000000 3.081207 3.081074 3.810777 2.426623 9.076052 7.610675 10.139373 6.640100 11.574384 5.132971 12.689023 4.374711 14.102356 2.858964 15.242685 2.452359 2.455697 1.424831 1.425979 0.000000 2.476432 2.477357 2.460503 1.257739 10.472298 8.981767 11.473184 8.080519 12.935732 6.557601 13.996443 5.852018 15.437128 4.336636 16.530469 3.835139 3.780167 2.563473 2.479714 1.479477 0.000000 1.421242 1.421381 1.392915 2.419321 11.347358 9.853747 12.317111 8.984655 13.788026 7.471148 14.820804 6.786315 16.271742 5.303579 17.340408 4.424264 5.068257 3.017462 3.906425 2.612903 1.568478 0.000000 11.923943 11.416762 12.988076 11.310521 1.110206 2.180619 2.180143 2.812586 2.809510 4.246534 4.252183 5.281705 5.282333 6.645010 6.685032 7.589953 7.234420 8.867466 8.558333 9.314699 10.723240 11.707568 0.000000 11.654937 11.127550 12.887482 11.528701 1.110174 2.181437 2.180240 2.812325 2.816273 4.255488 4.256952 5.287008 5.290898 6.662962 6.692856 7.321946 7.550091 8.646935 8.837282 9.346115 10.773713 11.554368 1.776263 0.000000 9.912736 9.044101 10.889907 9.637651 2.180113 1.109972 2.806664 2.180480 4.252777 2.807663 5.278349 4.256756 6.690220 5.252029 7.815814 5.765514 6.076545 6.914679 7.172995 7.560102 8.886813 9.613527 3.095767 2.537565 0.000000 10.228487 9.399406 11.010335 9.377121 2.179360 1.110048 2.807376 2.179899 4.247995 2.794647 5.274997 4.249623 6.683314 5.229485 7.809505 6.102670 5.680230 7.189387 6.827454 7.522363 8.826950 9.798515 2.533873 3.095829 1.775694 0.000000 12.465752 11.485059 13.375614 12.099549 2.180158 2.811009 1.110210 4.252448 2.180004 5.276170 2.809392 6.691519 4.253479 7.790476 5.274817 8.343056 8.533632 9.486841 9.651574 10.104055 11.401972 12.128331 3.095668 2.533078 2.580605 3.136139 0.000000 12.708762 11.755255 13.462523 11.882167 2.179710 2.803622 1.110250 4.247849 2.179614 5.261686 2.809075 6.681413 4.251605 7.767763 5.272174 8.571416 8.247809 9.679643 9.388174 10.065967 11.344747 12.264654 2.537731 3.095420 3.122833 2.573293 1.775743 0.000000 9.221899 8.947115 10.587344 9.264466 2.819282 2.181346 4.258118 1.110068 5.295798 2.181741 6.699812 2.807886 7.842531 4.222707 9.215164 4.871397 5.259814 6.247060 6.551025 6.990957 8.453603 9.229400 3.147978 2.593055 2.532024 3.096162 4.446504 4.788353 0.000000 9.577797 9.325420 10.730442 9.012135 2.807028 2.181042 4.250394 1.110177 5.279302 2.180398 6.686884 2.809761 7.823758 4.210638 9.198670 5.282096 4.813346 6.567217 6.188659 6.968471 8.409548 9.440785 2.579927 3.127452 3.096382 2.540423 4.785616 4.444200 1.776600 0.000000 14.138384 13.446503 15.273118 13.899202 2.813554 4.257207 2.180916 5.288584 1.110314 6.693738 2.180082 7.834987 2.813038 9.180950 4.252269 9.839686 9.982016 11.126881 11.249167 11.793564 13.187399 13.965908 3.132020 2.589877 4.452232 4.786959 2.536378 3.095790 5.182905 5.458819 0.000000 14.352298 13.677088 15.348342 13.709418 2.812853 4.251657 2.180471 5.284345 1.110319 6.681615 2.180055 7.825753 2.811164 9.160964 4.249615 10.033331 9.737983 11.290926 11.023128 11.760082 13.137032 14.083555 2.581733 3.142088 4.786263 4.437746 3.095738 2.535054 5.478666 5.161654 1.776102 0.000000 7.816201 7.200631 8.631479 6.918973 4.248520 2.809993 5.274331 2.182883 6.681165 1.108606 7.813107 2.187521 9.195143 2.766293 10.366324 3.789786 3.120144 4.797276 4.278981 5.011870 6.354560 7.410095 4.435087 4.789513 3.143038 2.572773 5.462506 5.146007 3.098475 2.535666 7.042341 6.798927 0.000000 7.374421 6.699362 8.449558 7.241042 4.256805 2.808278 5.279024 2.184361 6.693919 1.108509 7.822792 2.187809 9.210613 2.784423 10.379649 3.192078 3.770959 4.346881 4.785474 5.040383 6.409544 7.135791 4.788908 4.460852 2.585124 3.118563 5.165634 5.443095 2.542844 3.098581 6.831533 7.042935 1.774787 0.000000 15.030189 13.976412 15.890812 14.599962 4.254921 5.282470 2.812256 6.691422 2.181115 7.819007 1.110307 9.209084 2.179644 10.351492 2.802801 10.924978 11.046520 12.064446 12.171194 12.662621 13.940004 14.666074 4.787874 4.448856 5.163504 5.459224 2.582944 3.134955 6.822180 7.040618 2.535766 3.096331 7.943284 7.748401 0.000000 15.229032 14.195550 15.960329 14.416719 4.252949 5.275834 2.809900 6.686247 2.180818 7.806428 1.110346 9.199274 2.179565 10.331554 2.800850 11.097383 10.824218 12.213420 11.960134 12.628890 13.889701 14.775425 4.446409 4.790356 5.451699 5.153266 3.131590 2.580000 7.047956 6.811299 3.096154 2.536780 7.725900 7.932996 1.775824 0.000000 6.913123 7.051772 8.460428 7.223202 5.283733 4.245654 6.685747 2.808401 7.831632 2.180752 9.206742 1.107057 10.397738 2.165290 11.750570 2.702285 3.424321 4.091800 4.597946 4.882121 6.348129 7.095026 5.469823 5.171039 4.432793 4.776798 6.805514 7.030395 2.578016 3.140825 7.760832 7.958298 3.093308 2.525162 9.295266 9.458993 0.000000 7.410241 7.558956 8.671870 6.928374 5.256902 4.232966 6.665245 2.788480 7.800291 2.178509 9.180507 1.107434 10.363498 2.164056 11.720172 3.410780 2.713717 4.594205 4.093914 4.880698 6.321393 7.400157 5.138031 5.435617 4.771988 4.428963 7.020636 6.788112 3.107269 2.558126 7.925509 7.719736 2.535582 3.092054 9.443106 9.269356 1.781834 0.000000 16.646128 15.840124 17.707018 16.327591 5.285688 6.692708 4.253517 7.831862 2.811150 9.207415 2.178623 10.397153 1.109304 11.722996 2.181950 12.379615 12.470121 13.639613 13.717990 14.282950 15.648747 16.422905 5.460608 5.174022 6.818608 7.037932 4.446088 4.785637 7.767011 7.946144 2.584159 3.133690 9.460804 9.311178 2.532820 3.093597 10.344872 10.458339 0.000000 16.823848 16.032241 17.767821 16.162360 5.281638 6.685434 4.250294 7.824943 2.808635 9.194551 2.178421 10.385955 1.109324 11.703130 2.182260 12.529777 12.271592 13.769501 13.529216 14.251170 15.602228 16.518893 5.161105 5.467486 7.037576 6.801803 4.784434 4.441046 7.963204 7.741025 3.132864 2.579372 9.277208 9.463333 3.093504 2.534186 10.489456 10.299096 1.774628 0.000000 17.804391 16.716458 18.518352 17.000726 6.722835 7.854108 5.315485 9.237038 4.283769 10.404589 2.843930 11.779200 2.198015 12.937655 1.106491 13.680795 13.436730 14.800754 14.570132 15.234219 16.482288 17.344353 6.843511 7.078323 7.975470 7.768651 5.495098 5.195433 9.507487 9.324804 4.816014 4.471429 10.341188 10.504193 3.167315 2.615463 11.986441 11.826221 3.108187 2.547204 0.000000 18.700087 17.729073 19.581842 18.127482 7.363558 8.669672 6.098653 9.944756 4.782072 11.239682 3.540021 12.526191 2.204958 13.785065 1.105622 14.489595 14.402687 15.686036 15.601219 16.226766 17.535010 18.353215 7.464658 7.473350 8.787938 8.780597 6.265029 6.262856 10.036113 10.017148 4.941249 4.939305 11.325242 11.341223 3.818610 3.818560 12.594382 12.559884 2.529459 2.531958 1.787317 0.000000 17.631573 16.526790 18.455368 17.154744 6.723289 7.856968 5.314807 9.239949 4.283237 10.412609 2.841158 11.786020 2.197858 12.952295 1.106493 13.538942 13.615868 14.675415 14.742902 15.260228 16.522525 17.248215 7.071297 6.850451 7.777960 7.973829 5.197432 5.491043 9.340068 9.494217 4.474833 4.813204 10.503590 10.362756 2.614492 3.160130 11.856442 11.963192 2.548859 3.108367 1.785690 1.787361 0.000000 4.815725 4.815214 6.447373 5.846719 7.039547 5.754749 8.210673 4.677192 9.519256 3.498549 10.728922 2.757585 12.042898 2.176627 13.267104 1.096213 3.434669 2.167257 3.914195 3.443202 4.725810 5.054722 7.471731 6.956283 5.520386 6.157323 8.048341 8.490582 4.534366 5.305322 9.464262 9.842466 4.138998 3.090468 10.606541 10.943119 2.490209 3.730818 11.999781 12.295903 13.481113 14.187315 13.206400 0.000000 6.400425 6.404095 7.106798 4.909220 6.922737 5.653121 8.085934 4.596831 9.381366 3.432658 10.587613 2.756947 11.891807 2.180371 13.113670 3.434935 1.096377 3.923102 2.166950 3.447466 4.646317 6.035211 6.816063 7.377868 6.085598 5.391306 8.396901 7.900564 5.250233 4.442182 9.726317 9.300385 2.984152 4.089747 10.828799 10.445745 3.751216 2.515218 12.165893 11.824216 13.037796 14.029612 13.346976 4.341494 0.000000 2.480473 2.479845 4.037445 4.079592 9.204146 7.786681 10.254810 6.839879 11.662070 5.431510 12.769689 4.717561 14.164351 3.446280 15.301151 2.162035 3.919996 1.093417 3.454967 2.195906 2.825296 2.662680 9.635964 9.254765 7.491829 7.958782 10.034115 10.378021 6.891552 7.413569 11.709020 12.004270 5.688275 4.987184 12.594694 12.867116 4.777179 5.531505 14.203272 14.443339 15.424416 16.274592 15.194555 2.478725 5.016342 0.000000 4.867808 4.872736 4.986734 2.499622 9.140095 7.734466 10.179355 6.808255 11.575637 5.408392 12.676165 4.735270 14.062417 3.457995 15.193764 3.912999 2.181269 3.439594 1.095185 2.171451 2.644884 4.206362 9.162221 9.602062 7.939122 7.402364 10.339267 9.923355 7.406796 6.846062 11.948982 11.590054 4.928208 5.678489 12.806910 12.470223 5.559798 4.815086 14.371379 14.070462 15.062589 16.163597 15.341997 5.009188 2.513777 4.352617 0.000000 C18H25F3O 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 0 289.1872095999998 AuxInfo=1/0/N:15,13,11,9,7,5,6,8,10,12,16,17,18,19,14,20,21,22,1,2,3,4/E:(11,12)(13,14)(19,20,21)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47FFFO1CCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s16;s17;s18s19;s4s20;s1s2s3s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8595893 0.0462549 0.0456751 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= 16653 NPrTT= 83973 LenC2= 11316 LenP2D= 34962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.60D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 241 241 241 241 241 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1073.82929284027 -1073.99037340448 -0.161080564217 -1074.18151858929 -0.191145184811 -1070.73384279780 3.447675791494 -1073.89100255879 -3.157159760986 -1074.33893424598 -0.447931687191 -1074.35408297684 -0.015148730867 -1074.35936112370 -0.005278146854 -1074.35996202327 -0.000600899570 -1074.35997046724 -0.000008443968 -1074.35984263365 0.000127833583 -1074.35984074423 0.000001889423 -1074.35984320350 -0.000002459270 -1074.35984323389 -0.000000030392 -1074.35984328456 -0.000000050663 -1074.35984329426 -0.000000009701 -1074.35984329513 -0.000000000871 -1074.35984329516 -0.000000000029 -1074.35984329513 0.000000000026 -1074.35984330 19 1.068985428260e+03 -5.745127498287e+03 1.985686387988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214464. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 5.14D+02 1.77D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.12D+02 2.67D+00. 141 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 3.89D-01 6.67D-02. 139 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.35D-04 3.23D-03. 71 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 5.52D-08 2.79D-05. 10 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 6.13D-12 3.50D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.80D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 646 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.037 20.849 154.814 21.957 -7.768 173.539 440.394 56.920 269.765 73.864 -29.946 358.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3467.100S 2017-07-21T18:52:58.000+02:00 -24.31478 -24.31475 -24.31442 -18.79237 -10.15883 -10.02912 -9.94676 -9.94587 -9.93831 -9.93410 -9.92937 -9.92930 -9.91679 -9.90802 -9.89998 -9.89490 -9.89167 -9.88920 -9.88833 -9.88760 -9.88632 -9.87964 -1.20096 -1.12515 -1.12151 -0.98945 -0.80991 -0.75189 -0.73366 -0.71959 -0.70459 -0.69944 -0.68266 -0.66255 -0.63310 -0.60100 -0.58061 -0.57368 -0.55262 -0.53939 -0.52729 -0.52712 -0.52583 -0.51479 -0.51039 -0.50141 -0.44991 -0.44319 -0.43207 -0.42022 -0.41555 -0.40391 -0.40296 -0.40170 -0.39874 -0.39384 -0.39282 -0.38738 -0.37779 -0.37398 -0.36893 -0.36745 -0.36326 -0.36055 -0.35474 -0.35428 -0.34535 -0.33699 -0.33496 -0.32535 -0.32161 -0.31457 -0.30327 -0.30131 -0.29875 -0.28875 -0.28675 -0.27940 -0.27807 -0.27321 -0.26203 -0.25373 -0.24470 -0.24228 -0.13120 -0.06248 -0.04058 0.02460 0.04204 0.05223 0.07074 0.07305 0.07961 0.08387 0.08920 0.09611 0.10013 0.10472 0.11870 0.12082 0.12531 0.13037 0.13460 0.13612 0.14299 0.14468 0.14578 0.15157 0.15731 0.16035 0.16310 0.16712 0.16991 0.17186 0.17756 0.17939 0.18724 0.19216 0.19237 0.19411 0.19684 0.20639 0.21303 0.21591 0.22246 0.22481 0.22757 0.23638 0.24013 0.24523 0.24700 0.24991 0.26176 0.27293 0.27810 0.28020 0.28374 0.28623 0.29236 0.29607 0.29872 0.30474 0.30768 0.31456 0.31757 0.32512 0.32939 0.33993 0.34379 0.34400 0.35145 0.35943 0.36170 0.37209 0.37300 0.37575 0.37922 0.38908 0.39455 0.39875 0.40801 0.41698 0.42204 0.42889 0.43097 0.44430 0.44684 0.45659 0.46042 0.47898 0.48230 0.49219 0.50303 0.50895 0.51655 0.52742 0.54072 0.54596 0.56064 0.57583 0.58167 0.58769 0.60548 0.63388 0.64063 0.68236 0.68540 0.70049 0.71261 0.74828 0.75438 0.78163 0.78339 0.79003 0.81921 0.82813 0.83381 0.85594 0.86385 0.90329 0.90787 0.91798 0.92956 0.94101 0.95249 0.95643 0.96237 0.96531 0.97355 0.98196 0.98931 1.00706 1.01530 1.01711 1.02016 1.03136 1.04861 1.05310 1.07548 1.07901 1.08375 1.09667 1.11044 1.11847 1.12861 1.14242 1.14426 1.15436 1.16456 1.16881 1.16927 1.17868 1.18155 1.19689 1.20054 1.24469 1.26427 1.32040 1.32355 1.37472 1.39200 1.44301 1.48211 1.55035 1.64529 1.75358 1.88408 2.17178 22.25997 22.38462 22.46521 22.49078 22.53660 22.54802 22.56359 22.58386 22.61051 22.63587 22.65129 22.65739 22.66465 22.67552 22.68519 22.68904 22.70957 22.76118 41.50952 52.88357 52.94406 53.04710 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 F F F O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.165358 -0.165547 -0.126482 -0.170100 -0.385355 -0.387536 -0.380917 -0.367278 -0.373689 -0.389867 -0.352828 -0.573498 -0.356960 0.515003 -0.695848 -0.422749 -0.400763 -0.294643 -0.341500 0.285628 0.040914 0.285185 0.194115 0.194693 0.197608 0.196476 0.193295 0.192713 0.196959 0.195491 0.190018 0.189747 0.214807 0.215113 0.188218 0.187923 0.216521 0.214471 0.194917 0.194853 0.209843 0.215654 0.209812 0.243672 0.244485 0.258418 0.274361 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 F F F O C C C C C C C C C C C C C C C C C C -0.165358 -0.165547 -0.126482 -0.170100 0.003454 0.006548 0.005091 0.025173 0.006076 0.040054 0.023312 -0.142506 0.032810 0.515003 -0.060539 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29.0917 38.2022 40.3374 52.2197 59.5336 68.0990 76.6859 101.0399 109.3695 112.2675 120.1965 135.6867 145.9332 151.7739 180.1206 210.7103 226.1075 231.0347 241.2735 277.2152 316.7278 331.8293 355.1023 365.8705 391.1650 398.3550 429.7841 449.4694 466.5303 480.6957 529.6861 554.9815 612.3365 631.3668 667.2758 697.1049 719.9932 723.4185 732.6082 751.6977 758.2047 789.4415 807.3245 839.0083 843.8414 865.7502 888.1038 895.3664 901.9205 963.0123 965.8316 979.1144 995.3609 997.6346 1001.5832 1010.2530 1015.0224 1017.7837 1049.5265 1055.3261 1059.5117 1072.9136 1076.7406 1080.1599 1082.5174 1120.9654 1130.4530 1137.1717 1182.4495 1202.7511 1206.8141 1208.4406 1226.1248 1238.2487 1241.9144 1264.6382 1272.2433 1278.0671 1278.8189 1283.7883 1287.0934 1294.3436 1295.7853 1300.0258 1322.4673 1326.2526 1340.5611 1352.1525 1356.0692 1357.1756 1384.7581 1388.5712 1422.1073 1460.5274 1460.7842 1464.3600 1465.1053 1468.5609 1473.3466 1476.1048 1478.6343 1483.9314 1488.3102 1489.9595 1501.4296 1559.2290 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