Gaussian 09 GINC-KIMIK2064 CBGUSER 000269976 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:15,16,10,9,7,5,4,6,12,11,8,14,13,3,2,1/CRV:12.3,13.3,14.2,16.1/rA:40O1NN2CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s7;s9;;s11;s1s2s11;s3s12;s10;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22999.inp" -scrdir="/scratch/" chk=000269976.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269976 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 14 15 15 15 16 16 16 13 3 8 13 14 5 6 17 18 7 19 20 8 21 22 9 23 24 25 26 10 27 28 15 31 32 12 13 29 30 14 33 34 16 35 36 37 38 39 40 1.2173 1.3754 1.4962 1.4154 1.3065 1.5338 1.5331 1.1075 1.1097 1.5348 1.1068 1.1069 1.5358 1.1085 1.1078 1.5343 1.1073 1.1072 1.1138 1.1158 1.5353 1.1068 1.1068 1.5272 1.1076 1.1076 1.5291 1.5158 1.1109 1.1127 1.5097 1.1081 1.1124 1.4936 1.0956 1.0958 1.0959 1.0994 1.0986 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 2 2 2 6 6 25 7 7 7 10 10 27 9 9 9 15 15 31 12 12 12 13 13 29 11 11 11 14 14 33 1 1 2 3 3 12 10 10 10 35 35 36 14 14 14 38 38 39 2 2 2 3 4 4 4 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 13 13 14 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 15 31 32 31 32 32 13 29 30 29 30 30 14 33 34 33 34 34 2 11 11 12 16 16 35 36 37 36 37 37 38 39 40 39 40 40 114.2164 124.2638 121.2205 119.896 111.5367 110.0977 110.2686 109.9088 109.9369 104.8872 111.2921 109.9771 109.9095 109.8533 109.8287 105.836 112.3519 110.2886 109.8196 109.885 108.8832 105.3671 111.4892 109.8159 109.8425 109.9628 109.9351 105.6301 112.4499 108.267 107.1749 110.1345 110.9165 107.7225 111.4679 109.9546 109.9635 109.7806 109.7863 105.7283 111.7464 109.8355 109.8424 109.7211 109.7315 105.7905 113.5484 110.6763 110.6438 108.7399 107.7217 105.1221 111.2059 109.8886 110.3469 111.1949 108.5146 105.5322 120.4051 123.4391 116.0317 124.1104 118.2619 117.6177 111.1742 111.5973 111.5852 107.4454 107.4318 107.3814 111.0652 111.3221 112.0995 108.0778 106.8974 107.1477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 3 3 3 13 13 13 3 3 8 8 2 2 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 13 13 13 29 29 29 30 30 30 12 12 29 29 30 30 11 11 33 33 34 34 3 3 3 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 3 3 8 8 8 8 8 8 13 13 13 13 14 14 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 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 14 14 6 25 26 6 25 26 1 11 1 11 12 16 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 2 25 26 2 25 26 2 25 26 10 27 28 10 27 28 10 27 28 15 31 32 15 31 32 15 31 32 35 36 37 35 36 37 35 36 37 14 33 34 14 33 34 14 33 34 1 2 1 2 1 2 3 16 3 16 3 16 38 39 40 38 39 40 166.2283 -7.5362 -83.3287 38.5824 154.5296 90.6461 -147.4428 -31.4957 176.2006 -7.7119 2.8523 178.9397 -2.4453 178.7293 179.4444 57.4726 -58.6614 57.1531 -64.8187 179.0473 -58.1089 179.9193 63.7853 174.7205 51.7572 -63.9365 -62.8797 174.1571 58.4634 52.0835 -70.8798 173.4265 179.6926 57.5606 -58.1922 -58.2639 179.6041 63.8513 57.7514 -64.3805 179.8666 -82.1749 156.9805 37.8226 41.015 -79.8296 161.0125 155.9477 35.103 -84.0549 -179.9839 58.0336 -57.9882 -57.9367 -179.9192 64.059 57.9543 -64.0281 179.9501 179.9931 -57.9948 57.9631 -57.9239 64.0881 -179.9539 57.895 179.9071 -64.1349 179.9885 -60.0694 60.072 57.9108 177.8528 -62.0058 -57.9178 62.0242 -177.8343 -37.5309 -161.0876 82.9441 -160.1506 76.2927 -39.6757 83.7358 -39.8209 -155.7893 -153.4573 30.5867 -29.7755 154.2685 83.6537 -92.3023 25.3628 -155.8049 148.1709 -32.9967 -96.1874 82.6449 -114.5296 124.9858 4.98 66.568 -53.9166 -173.9224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 8937 LenP2D= 28287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.59D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00300 0.00303 0.00307 0.00314 0.00317 0.00389 0.00411 0.00465 0.00839 0.00900 0.01084 0.01282 0.01818 0.02846 0.03404 0.03409 0.03415 0.03424 0.03471 0.03543 0.03907 0.04437 0.04547 0.04754 0.04768 0.04771 0.04787 0.04803 0.04886 0.05335 0.05449 0.05480 0.05562 0.06009 0.07296 0.07347 0.08370 0.08414 0.08425 0.08434 0.08444 0.08589 0.08986 0.09346 0.09447 0.09506 0.12039 0.12237 0.12261 0.12282 0.12290 0.12297 0.12326 0.12763 0.15752 0.15991 0.16000 0.16007 0.16036 0.16071 0.20653 0.21524 0.21881 0.21902 0.21905 0.21912 0.21971 0.22594 0.22993 0.24487 0.24716 0.25159 0.25736 0.28738 0.28954 0.29003 0.29057 0.29059 0.29210 0.29681 0.30146 0.30550 0.31689 0.32184 0.32293 0.32316 0.32356 0.32531 0.32666 0.32710 0.32752 0.32785 0.32844 0.32856 0.32864 0.32887 0.32895 0.32924 0.32933 0.32941 0.32947 0.33074 0.33333 0.33755 0.33849 0.34054 0.34148 0.34212 0.34486 0.38223 0.45003 0.62868 0.86886 RFO step: Lambda=-1.20498159D-07. 1 2 0.00146784 0.00000074 0.00000098 0.00000084 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 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 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 2.39550 2.69020 2.79911 2.64958 2.48951 2.91972 2.91778 2.09586 2.09605 2.92062 2.09857 2.09856 2.91705 2.09417 2.09632 2.92041 2.09828 2.09773 2.08869 2.08428 2.92138 2.09831 2.09841 2.91803 2.09623 2.09645 2.91580 2.88948 2.08178 2.09504 2.87316 2.08655 2.09996 2.84970 2.08951 2.09105 2.09104 2.09284 2.09316 2.08138 1.97207 2.18341 2.12138 2.05903 1.96972 1.91267 1.90745 1.91018 1.90955 1.85045 1.97675 1.90854 1.90731 1.90590 1.90830 1.85294 1.98808 1.92169 1.91180 1.89606 1.88012 1.86145 1.97894 1.90705 1.90692 1.90713 1.90724 1.85228 1.96636 1.87519 1.85824 1.92004 1.93467 1.90700 1.97808 1.90816 1.90813 1.90543 1.90666 1.85322 1.97311 1.90440 1.90501 1.91186 1.91220 1.85340 1.95306 1.95794 1.92160 1.88139 1.87500 1.87100 1.91971 1.94101 1.91744 1.93179 1.89211 1.86031 2.13264 2.14906 2.00026 2.13505 2.05219 2.09571 1.94706 1.93698 1.93658 1.88158 1.88128 1.87757 1.93784 1.93204 1.92765 1.86414 1.89823 1.90236 2.93895 -0.32220 -1.25449 0.86300 2.90445 2.00186 -2.16383 -0.12238 -3.07908 0.01102 -0.06669 3.02341 -0.01117 -3.12910 3.13594 1.00612 -1.01524 1.00245 -1.12737 3.13446 -1.01832 3.13505 1.11369 3.12453 0.98981 -1.05192 -1.02377 3.12469 1.08296 0.99678 -1.13794 3.10351 3.13482 1.00302 -1.01651 -1.01708 3.13431 1.11478 1.00336 -1.12843 3.13522 -1.14803 3.04339 0.93230 1.00073 -1.09105 3.08106 3.01080 0.91902 -1.19206 3.13613 1.00630 -1.01565 -1.01530 3.13805 1.11610 1.00446 -1.12538 3.13586 3.14089 -1.01031 1.00803 -1.01094 1.12105 3.13939 1.00867 3.14066 -1.12418 -3.14158 -1.04294 1.04363 1.01380 3.11244 -1.08417 -1.01275 1.08589 -3.11072 -0.82859 -2.97501 1.25284 -2.94582 1.19094 -0.86439 1.25532 -0.89110 -2.94643 -2.62270 0.57094 -0.46184 2.73180 1.54935 -1.54020 0.57898 -2.58685 2.73081 -0.43502 -1.51786 1.59949 -2.04758 2.16822 0.05964 1.11711 -0.95026 -3.05885 0.00011 -0.00004 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00000 -0.00006 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00008 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 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0.00008 -0.00021 -0.00032 -0.00003 -0.00032 -0.00031 -0.00002 -0.00031 0.00041 0.00040 0.00034 0.00034 0.00034 0.00028 0.00039 0.00038 0.00033 0.00006 0.00002 0.00007 0.00006 0.00002 0.00007 0.00011 0.00007 0.00012 -0.00021 -0.00022 -0.00020 -0.00018 -0.00019 -0.00017 -0.00024 -0.00024 -0.00022 -0.00020 -0.00018 -0.00021 -0.00013 -0.00011 -0.00014 -0.00025 -0.00022 -0.00025 0.00005 0.00050 -0.00003 0.00042 0.00011 0.00056 -0.00008 0.00064 -0.00015 0.00057 -0.00008 0.00064 -0.00027 -0.00017 -0.00010 -0.00096 -0.00086 -0.00079 0.00016 -0.00008 -0.00001 0.00005 0.00010 -0.00009 -0.00007 0.00006 -0.00002 -0.00005 0.00001 0.00002 0.00003 0.00010 -0.00002 -0.00009 0.00000 0.00003 -0.00011 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00005 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00025 -0.00006 -0.00024 -0.00011 -0.00002 -0.00004 0.00016 -0.00002 -0.00009 0.00001 -0.00014 0.00001 0.00004 0.00009 -0.00003 0.00003 -0.00032 0.00007 0.00015 -0.00001 0.00025 -0.00013 -0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00004 -0.00025 -0.00009 0.00012 0.00008 -0.00017 0.00033 -0.00012 0.00002 0.00004 0.00005 -0.00002 0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00007 -0.00029 0.00000 -0.00004 0.00013 -0.00005 0.00027 -0.00014 -0.00005 -0.00002 0.00007 -0.00001 0.00016 -0.00015 0.00016 0.00001 -0.00011 -0.00014 0.00026 -0.00010 -0.00002 0.00000 0.00006 0.00005 0.00002 0.00014 -0.00016 -0.00015 -0.00016 0.00020 0.00014 -0.00008 -0.00052 -0.00015 -0.00027 0.00013 0.00026 0.00015 0.00055 -0.00015 0.00025 -0.00059 -0.00020 0.00004 -0.00059 -0.00037 -0.00040 -0.00046 -0.00030 -0.00033 -0.00039 -0.00038 -0.00041 -0.00047 -0.00134 -0.00116 -0.00113 -0.00142 -0.00124 -0.00122 -0.00148 -0.00129 -0.00127 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00007 0.00001 0.00002 0.00000 0.00000 0.00021 -0.00014 -0.00014 0.00008 -0.00027 -0.00016 0.00006 -0.00029 0.00025 0.00026 0.00017 0.00021 0.00021 0.00013 0.00027 0.00027 0.00019 -0.00006 -0.00010 -0.00003 -0.00008 -0.00012 -0.00005 -0.00001 -0.00005 0.00002 -0.00014 -0.00016 -0.00014 -0.00011 -0.00012 -0.00011 -0.00019 -0.00020 -0.00019 -0.00079 -0.00075 -0.00090 -0.00075 -0.00071 -0.00086 -0.00106 -0.00102 -0.00117 0.00079 0.00041 0.00069 0.00031 0.00104 0.00066 0.00062 0.00127 0.00052 0.00116 0.00074 0.00138 -0.00059 -0.00038 -0.00035 -0.00121 -0.00100 -0.00097 2.39566 2.69012 2.79910 2.64963 2.48962 2.91963 2.91771 2.09591 2.09603 2.92056 2.09858 2.09857 2.91708 2.09427 2.09631 2.92032 2.09828 2.09775 2.08858 2.08432 2.92137 2.09831 2.09843 2.91800 2.09624 2.09644 2.91579 2.88945 2.08172 2.09504 2.87319 2.08654 2.09994 2.84968 2.08949 2.09107 2.09104 2.09286 2.09318 2.08134 1.97232 2.18335 2.12115 2.05893 1.96970 1.91263 1.90762 1.91016 1.90946 1.85046 1.97662 1.90855 1.90736 1.90600 1.90827 1.85297 1.98776 1.92176 1.91195 1.89605 1.88037 1.86133 1.97892 1.90701 1.90691 1.90715 1.90725 1.85232 1.96610 1.87510 1.85836 1.92012 1.93450 1.90732 1.97796 1.90818 1.90816 1.90548 1.90665 1.85327 1.97306 1.90440 1.90500 1.91185 1.91220 1.85347 1.95278 1.95794 1.92156 1.88152 1.87495 1.87127 1.91957 1.94097 1.91742 1.93186 1.89210 1.86046 2.13249 2.14922 2.00027 2.13494 2.05205 2.09596 1.94696 1.93695 1.93658 1.88164 1.88133 1.87759 1.93798 1.93188 1.92749 1.86398 1.89843 1.90250 2.93888 -0.32272 -1.25465 0.86274 2.90458 2.00212 -2.16368 -0.12184 -3.07922 0.01126 -0.06728 3.02321 -0.01113 -3.12969 3.13557 1.00572 -1.01571 1.00215 -1.12769 3.13406 -1.01869 3.13464 1.11321 3.12318 0.98865 -1.05306 -1.02520 3.12346 1.08175 0.99530 -1.13923 3.10225 3.13478 1.00299 -1.01657 -1.01714 3.13426 1.11471 1.00338 -1.12841 3.13522 -1.14803 3.04360 0.93217 1.00058 -1.09097 3.08078 3.01063 0.91908 -1.19235 3.13638 1.00655 -1.01548 -1.01509 3.13827 1.11623 1.00472 -1.12511 3.13604 3.14083 -1.01041 1.00801 -1.01102 1.12092 3.13934 1.00866 3.14061 -1.12416 3.14147 -1.04310 1.04349 1.01370 3.11232 -1.08428 -1.01293 1.08569 -3.11091 -0.82938 -2.97576 1.25195 -2.94658 1.19023 -0.86525 1.25426 -0.89212 -2.94760 -2.62190 0.57134 -0.46114 2.73211 1.55040 -1.53954 0.57960 -2.58558 2.73132 -0.43386 -1.51713 1.60088 -2.04818 2.16784 0.05929 1.11591 -0.95126 -3.05982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000017 0.006681 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.792079e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 14 15 15 15 16 16 16 13 3 8 13 14 5 6 17 18 7 19 20 8 21 22 9 23 24 25 26 10 27 28 15 31 32 12 13 29 30 14 33 34 16 35 36 37 38 39 40 1.2676 1.4236 1.4812 1.4021 1.3174 1.545 1.544 1.1091 1.1092 1.5455 1.1105 1.1105 1.5436 1.1082 1.1093 1.5454 1.1104 1.1101 1.1053 1.103 1.5459 1.1104 1.1104 1.5442 1.1093 1.1094 1.543 1.529 1.1016 1.1086 1.5204 1.1042 1.1113 1.508 1.1057 1.1065 1.1065 1.1075 1.1077 1.1014 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 8 2 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 2 2 2 6 6 25 7 7 7 10 10 27 9 9 9 15 15 31 12 12 12 13 13 29 11 11 11 14 14 33 1 1 2 3 3 12 10 10 10 35 35 36 14 14 14 38 38 39 2 2 2 3 4 4 4 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 13 13 14 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 15 31 32 31 32 32 13 29 30 29 30 30 14 33 34 33 34 34 2 11 11 12 16 16 35 36 37 36 37 37 38 39 40 39 40 40 112.9913 125.1002 121.5463 117.9738 112.8569 109.5879 109.289 109.4452 109.4091 106.0229 113.2596 109.3514 109.2811 109.2002 109.3376 106.1654 113.9086 110.1049 109.538 108.636 107.7228 106.6534 113.3847 109.266 109.2587 109.2704 109.2769 106.1281 112.6639 107.4404 106.4692 110.0102 110.8483 109.2628 113.3358 109.3293 109.3276 109.173 109.2438 106.1819 113.051 109.1143 109.149 109.5414 109.5609 106.192 111.9022 112.1818 110.0994 107.7957 107.4297 107.2004 109.9911 111.2119 109.8612 110.6833 108.4101 106.5879 122.1914 123.1322 114.6066 122.3292 117.5818 120.0751 111.5586 110.9805 110.9578 107.8068 107.7893 107.5766 111.03 110.6976 110.446 106.8074 108.7608 108.9975 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 8 13 3 3 3 13 13 13 3 3 8 8 2 2 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 13 13 13 29 29 29 30 30 30 12 12 29 29 30 30 11 11 33 33 34 34 3 3 3 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 3 3 8 8 8 8 8 8 13 13 13 13 14 14 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 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 14 14 6 25 26 6 25 26 1 11 1 11 12 16 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:15,16,10,9,7,5,4,6,12,11,8,14,13,3,2,1/CRV:12.3,13.3,14.2,16.1/rA:40O1NN2CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s7;s9;;s11;s1s2s11;s3s12;s10;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286759 0.000000 3.556500 1.375393 0.000000 3.229685 3.259685 4.221965 0.000000 4.597806 4.559763 5.291307 1.533761 0.000000 3.528978 2.520331 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6.693154 1.110375 2.179526 8.911430 8.712230 7.873921 8.446077 2.803983 9.219625 4.456857 4.788664 2.584941 3.128633 5.444523 5.177977 3.096543 2.538802 7.424209 6.848215 0.000000 7.751787 7.010985 7.244872 4.254011 2.815294 5.278007 2.181122 6.687417 1.110432 2.180487 8.358796 7.887786 7.568636 7.651163 2.804103 8.251230 4.791386 4.442227 3.143665 2.585147 5.160439 5.487203 2.535245 3.096372 7.446345 7.048810 1.775735 0.000000 2.603815 3.343407 3.898329 5.335247 6.643493 5.519514 6.995576 4.634448 8.439291 9.095238 1.101629 2.208588 2.140371 3.476388 10.565355 4.763255 5.418652 4.464168 7.502773 6.836646 5.777972 6.511095 6.350845 7.072216 5.309991 4.626376 9.134068 8.587096 0.000000 2.953029 2.939232 3.190888 5.754835 7.157213 5.443767 7.843413 4.257111 9.287110 10.160936 1.108648 2.187597 2.140705 2.859065 11.600399 4.022088 5.935144 5.074764 7.886230 7.254302 5.595080 6.354309 7.355674 7.987319 4.578019 4.400280 9.862081 9.358678 1.779048 0.000000 8.069485 8.215498 8.901853 5.278931 4.249538 6.679656 2.808549 7.832614 2.177949 1.109277 9.236129 9.189292 8.343626 9.338512 2.181923 10.279128 5.162028 5.463993 4.439176 4.785130 7.035670 6.810501 3.135602 2.577398 8.765212 7.758065 2.532401 3.093807 9.153862 10.270687 0.000000 8.003153 7.931522 8.411695 5.277817 4.252732 6.683151 2.808121 7.827753 2.178484 1.109392 8.703670 8.411797 8.055615 8.626793 2.182261 9.421312 5.452718 5.162843 4.786643 4.450039 6.819107 7.048901 2.582056 3.126563 8.784254 7.935269 3.093528 2.535290 8.607297 9.787907 1.774142 0.000000 4.594135 3.830761 3.354477 6.092393 7.149856 5.967288 7.710088 5.301209 8.945965 9.751470 2.198357 1.104153 3.502404 2.171793 11.057584 2.726392 6.616367 5.181323 8.060943 6.924760 5.724747 7.030268 7.012341 8.142172 5.710371 5.806728 9.689584 8.762193 2.623644 2.488927 10.095773 9.209488 0.000000 3.891710 3.146447 2.976888 4.614549 5.555724 4.808214 5.984672 4.484836 7.209853 7.978492 2.186489 1.111253 2.895247 2.147956 9.296798 3.129718 5.179724 3.606980 6.537948 5.370567 4.623964 5.915578 5.246554 6.442483 5.162497 4.978865 7.991338 7.062916 2.491540 3.099706 8.326832 7.440415 1.776124 0.000000 10.344435 10.242813 10.704946 7.360941 6.100506 8.665101 4.781620 9.947379 3.540992 2.204948 11.194279 10.894526 10.460397 11.003900 1.105718 11.716344 7.465482 7.466085 6.267893 6.268311 8.786684 8.800841 4.941081 4.936724 10.829946 10.029654 3.820413 3.820886 11.117968 12.266758 2.530430 2.530408 11.698742 9.932872 0.000000 10.018425 9.523352 9.782093 6.724083 5.320692 7.856096 4.284772 9.240651 2.844434 2.198273 10.637094 10.148374 9.937151 10.071370 1.106535 10.614108 7.076446 6.843749 5.503721 5.203260 7.778523 8.005855 4.474102 4.813877 10.035274 9.507445 3.166486 2.618120 10.710663 11.688917 3.108375 2.549059 10.938208 9.211847 1.787556 0.000000 10.071417 9.762571 10.209404 6.724982 5.318380 7.853321 4.285010 9.244851 2.844391 2.197980 11.079426 10.805435 10.173229 10.691164 1.106528 11.387296 6.853363 7.075021 5.202836 5.494859 7.970628 7.795755 4.816683 4.474169 10.018673 9.359016 2.617958 3.165925 11.156934 12.098311 2.547722 3.108433 11.698656 9.945807 1.787351 1.785587 0.000000 6.081763 4.372179 3.141200 6.793643 7.699465 6.125256 8.644083 5.541887 9.717906 10.799304 4.062756 2.953350 4.825890 2.167767 11.953913 1.107485 7.541996 6.169384 8.421666 7.215558 5.526641 7.018145 8.166348 9.252071 5.484149 6.375002 10.297352 9.336767 4.932210 3.962932 11.289453 10.421652 2.691219 3.673068 12.753693 11.680185 12.465596 0.000000 6.184442 4.390200 3.177360 6.058070 6.688924 5.646524 7.505607 5.494137 8.423535 9.449990 4.338828 2.881390 4.943422 2.163713 10.511487 1.107652 6.946488 5.363849 7.498219 6.058658 4.907798 6.599735 6.962659 8.247595 5.667574 6.402426 9.076215 7.929330 5.086579 4.680746 10.047526 9.026109 2.851643 3.040963 11.295057 10.152428 11.076203 1.778436 0.000000 6.082204 3.929221 2.507247 5.853519 6.571905 5.006095 7.690827 4.738159 8.642093 9.868322 4.622971 3.542591 4.851499 2.155826 10.930133 1.101420 6.730924 5.439799 7.169645 5.974269 4.207884 5.783431 7.386348 8.383654 4.583244 5.745990 9.101645 8.196209 5.607541 4.745691 10.414009 9.634020 3.789487 4.003827 11.818739 10.618258 11.335423 1.795626 1.798415 0.000000 0.7988478 0.1693530 0.1633259 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= 201 201 201 201 201 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 8964 LenP2D= 28275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.68D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -693.111668712460 -693.105282817773 0.006385894687 -693.401275598187 -0.295992780414 -693.338543590516 0.062732007671 -693.523361703768 -0.184818113252 -693.552473798763 -0.029112094996 -693.553806393420 -0.001332594656 -693.554266580264 -0.000460186844 -693.554302593952 -0.000036013688 -693.554306146809 -0.000003552858 -693.554124954584 0.000181192225 -693.554125217447 -0.000000262863 -693.554125225207 -0.000000007760 -693.554125278300 -0.000000053092 -693.554125279872 -0.000000001572 -693.554125279900 -0.000000000028 -693.554125279953 -0.000000000053 -693.554125279954 0.000000000000 -693.554125280 18 6.904772456298e+02 -3.805162508680e+03 1.325256299225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.35013384e-01 -1.04486913e+00 1.49284410e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038271280 0.046181456 -0.039941039 -0.013839178 0.010609611 -0.010503890 0.009870442 -0.006333918 0.019316321 -0.000147595 -0.004364859 -0.000211937 0.001825606 0.003537078 -0.004905281 0.000753786 0.001974671 0.001263712 -0.001033913 -0.002774998 0.005098999 0.011143119 0.007078398 -0.001360231 0.000089546 0.002772619 -0.005727444 -0.001224392 -0.000421579 0.000166213 0.004977987 -0.001692282 -0.012730504 0.000439764 -0.005987443 -0.003635524 0.029632986 -0.029890843 0.036965986 0.004836746 -0.006270036 -0.001057593 -0.004824875 -0.000035604 -0.003611747 0.002166932 -0.000549969 0.012684671 -0.000269827 0.001159758 0.001042780 -0.001710545 -0.000113439 0.002522591 -0.001079669 0.001654551 0.001496282 0.000605760 -0.002087243 -0.000622232 0.002102681 0.000100123 -0.000583854 -0.000594776 0.001798921 0.000121344 0.000588535 -0.001631278 -0.000627552 -0.000636516 0.001606177 0.000919292 0.000759150 -0.005295653 -0.006831273 -0.000860202 -0.006579653 0.003513894 -0.000818337 0.001852258 0.001155014 0.000650539 -0.002162763 -0.000772652 -0.000114303 0.003750806 0.004568279 -0.001959850 0.000088350 0.002994118 0.000430598 0.001175913 0.000784991 0.001177651 -0.000877029 -0.000255169 -0.001080622 -0.000185969 0.002640708 0.000031607 0.000652715 0.000757947 -0.005545549 0.000130544 -0.004674032 0.001731246 -0.006680499 0.001119127 -0.001981290 0.003198553 0.005836058 0.004762267 -0.002211691 -0.003161383 -0.000689038 -0.005911333 -0.002708596 -0.001895192 0.002735579 -0.001046393 0.046181456 0.009382638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.565134841396 -693.565397050344 -0.000262208948 -693.565395560556 0.000001489788 -693.565758052216 -0.000362491660 -693.565757197801 0.000000854416 -693.565758448669 -0.000001250868 -693.565758473397 -0.000000024728 -693.565758499655 -0.000000026258 -693.565758502755 -0.000000003101 -693.565758502949 -0.000000000193 -693.565758502966 -0.000000000017 -693.565758503 11 6.899597276360e+02 -3.786514463956e+03 1.316184682013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.734741 -14.055580 -14.034170 -9.999825 -9.953503 -9.922952 -9.921914 -9.916964 -9.904123 -9.886808 -9.883429 -9.881300 -9.880691 -9.880361 -9.880207 -9.875637 -0.956658 -0.912263 -0.791393 -0.729913 -0.723319 -0.704023 -0.677949 -0.657965 -0.628943 -0.603557 -0.579364 -0.559371 -0.530654 -0.507893 -0.505438 -0.457121 -0.452982 -0.442080 -0.418749 -0.412499 -0.398865 -0.388864 -0.387052 -0.378340 -0.375377 -0.369276 -0.362202 -0.354718 -0.354286 -0.339966 -0.336685 -0.330167 -0.321960 -0.315582 -0.305795 -0.303219 -0.288844 -0.285572 -0.282592 -0.272839 -0.270900 -0.266691 -0.256269 -0.242201 -0.197830 -0.193278 -0.060131 -0.006500 0.072877 0.078556 0.090029 0.093437 0.095268 0.103665 0.108114 0.116842 0.118737 0.125008 0.129142 0.137823 0.140793 0.146464 0.150330 0.152714 0.155740 0.161144 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13253 0.85917 0.97390 0.85793 1.08795 1.06793 1.21795 0.38532 0.27884 0.39739 1.15930 0.83096 0.83108 0.71891 1.10930 0.96502 0.96456 0.36028 0.17170 0.08823 1.15999 0.83001 0.90604 0.78894 0.87812 0.86283 1.10516 0.23648 0.00133 0.25951 1.17429 0.81423 0.72376 0.61653 0.86310 0.91528 0.87877 0.05053 0.19818 0.11808 1.17431 0.81420 0.72291 0.62296 0.86559 0.90873 0.87697 0.06287 0.18532 0.13841 1.17430 0.81420 0.72461 0.62159 0.85300 0.92036 0.88469 0.04617 0.19156 0.14692 1.17431 0.81422 0.72386 0.61803 0.86493 0.90993 0.87646 0.06368 0.19076 0.13792 1.17431 0.81416 0.73401 0.64726 0.87973 0.85451 0.90137 0.10125 0.13295 0.14227 1.17432 0.81424 0.72502 0.61083 0.86484 0.90834 0.87581 0.06127 0.18655 0.13055 1.17431 0.81428 0.72451 0.60684 0.85896 0.91084 0.87874 0.05683 0.18487 0.14626 1.17423 0.81421 0.72349 0.65182 0.91200 0.85094 0.92760 0.17470 0.03903 0.23863 1.17423 0.81425 0.72284 0.64441 0.92973 0.89036 0.86733 0.24241 0.13660 0.08271 1.17455 0.81416 0.79078 0.24243 0.78856 0.85914 0.83026 0.14563 0.07292 0.06526 1.17444 0.81419 0.77027 0.34782 0.77720 0.86637 0.89455 0.16093 -0.05998 0.04966 1.17427 0.81436 0.72502 0.68395 0.87799 0.91050 0.90978 0.15858 0.22402 0.21808 1.17420 0.81433 0.72581 0.72122 0.91761 0.89212 0.92430 0.20850 0.18200 0.21642 0.51302 0.28596 0.51385 0.29285 0.51365 0.29843 0.51369 0.29844 0.51191 0.27018 0.51251 0.28917 0.51362 0.29890 0.51344 0.29426 0.51307 0.26034 0.50778 0.25082 0.51352 0.29903 0.51363 0.30017 0.50837 0.23352 0.50657 0.25380 0.51411 0.28984 0.51420 0.29178 0.51111 0.25208 0.50580 0.25489 0.51142 0.27379 0.51103 0.28006 0.51096 0.27920 0.50641 0.26530 0.50671 0.26438 0.50643 0.23910 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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.258923 -0.199335 -0.028412 -0.352745 -0.372285 -0.377400 -0.374095 -0.381822 -0.351763 -0.356429 -0.506647 -0.504875 0.216324 0.204545 -0.696542 -0.776492 0.201029 0.193298 0.187925 0.187873 0.217912 0.198317 0.187478 0.192296 0.226595 0.241400 0.187444 0.186200 0.258106 0.239621 0.196051 0.194021 0.236808 0.239318 0.214786 0.208911 0.209840 0.228288 0.228912 0.254468 0.00000 3.87659271e-01 -1.37347162e+00 2.71293094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9853 -3.4910 0.6896 3.6924 -93.3999 -98.2450 -103.4347 -11.5619 -1.0215 8.1493 4.9600 0.1149 -5.0749 -11.5619 -1.0215 8.1493 114.1628 -3.7829 1.1210 22.4175 -20.3655 -12.7500 14.3989 -6.1162 17.9099 13.8082 -7662.5191 -1110.3583 -845.7928 -24.7980 -92.5471 60.1372 35.1475 -55.0599 38.7934 -1433.0937 -1426.7303 -339.7585 36.2278 17.7778 11.0320 0 -693.5657585 7.354E-9 2.599E-5 3.6876239,0.085406,-3.7730299,-8.5959843,-0.7594959,6.058822 C01 [X(C13H24N2O1)] 0.3876593 -1.3734716 0.2712931 @ -0.000068618 0.000087613 -0.000044970 -0.000007933 -0.000059839 0.000062436 -0.000030524 0.000042252 -0.000001706 0.000003513 -0.000023100 -0.000018169 0.000005899 0.000012404 0.000009042 -0.000033856 0.000030828 -0.000021222 -0.000006418 -0.000013646 -0.000008240 0.000052925 0.000056158 -0.000023528 0.000013200 0.000012675 0.000023985 0.000006423 -0.000006749 -0.000015045 0.000008895 0.000002586 -0.000045685 -0.000025446 0.000004893 -0.000014177 0.000091096 -0.000105949 0.000057449 -0.000009720 -0.000049250 -0.000052151 -0.000004806 0.000002726 0.000015881 0.000027841 0.000028557 0.000057161 -0.000005976 0.000014542 -0.000007233 0.000016531 0.000005443 -0.000000857 0.000005923 0.000004612 0.000005257 -0.000001700 -0.000005710 0.000001670 0.000004748 -0.000013357 0.000023715 0.000002612 -0.000007386 0.000005670 0.000001940 -0.000001200 0.000006042 -0.000002280 0.000007365 -0.000000109 -0.000013269 -0.000028563 -0.000026283 -0.000031688 0.000007293 -0.000024038 0.000001767 0.000003655 0.000003379 -0.000000069 -0.000005009 0.000007378 -0.000009397 -0.000019082 0.000005377 -0.000008533 0.000000792 0.000015818 -0.000005637 0.000003516 0.000005541 -0.000001886 -0.000005402 0.000012482 0.000006369 0.000002359 -0.000006791 -0.000000190 0.000006806 0.000007310 0.000012454 0.000004366 0.000007550 0.000003813 -0.000002654 0.000012460 0.000003936 0.000001241 0.000010371 -0.000000413 -0.000019603 -0.000016150 0.000001432 0.000003902 -0.000013910 -0.000002956 0.000019916 -0.000015712 200.1518999999999 AuxInfo=1/0/N:15,16,10,9,7,5,4,6,12,11,8,14,13,3,2,1/CRV:12.3,13.3,14.2,16.1/rA:40O1NN2CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s7;s9;;s11;s1s2s11;s3s12;s10;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000269976 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:15,16,10,9,7,5,4,6,12,11,8,14,13,3,2,1/CRV:12.3,13.3,14.2,16.1/rA:40O1NN2CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s7;s9;;s11;s1s2s11;s3s12;s10;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5182.inp" -scrdir="/scratch/" chk=000269976-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 000269976 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000170 0.000052 0.079588 0.027327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.846674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1086.8043185385 208 480 208 62 62 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 40 40 40 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 0 200.1518999999999 AuxInfo=1/0/N:15,16,10,9,7,5,4,6,12,11,8,14,13,3,2,1/CRV:12.3,13.3,14.2,16.1/rA:40O1NN2CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s7;s9;;s11;s1s2s11;s3s12;s10;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338068 0.000000 3.659004 1.423594 0.000000 3.793645 3.128250 3.897134 0.000000 5.300114 4.530928 5.032659 1.545047 0.000000 3.888421 2.517720 3.084306 1.544023 2.573802 0.000000 5.840280 5.541434 6.143472 2.581040 1.545522 3.958727 0.000000 2.859734 1.481224 2.422373 2.588190 3.963303 1.543638 5.169100 0.000000 7.380494 6.935903 7.383944 3.965023 2.583198 5.156997 1.545412 6.512454 0.000000 8.194743 8.060414 8.581470 5.163852 3.966612 6.504777 2.582813 7.751881 1.545928 0.000000 2.462465 2.467634 2.866264 4.921905 6.268524 4.834719 6.851018 3.863732 8.284079 9.108753 0.000000 3.693446 2.798417 2.487868 5.005459 6.115157 4.893637 6.729863 4.259583 8.014478 8.879749 1.542977 0.000000 1.267643 1.402096 2.507576 3.714058 5.186657 3.573922 5.888728 2.516550 7.377826 8.300011 1.529048 2.545369 0.000000 4.135090 2.349800 1.317394 4.715661 5.756653 4.197915 6.672420 3.631236 7.876356 8.952149 2.509276 1.520410 2.871821 0.000000 9.702186 9.431692 9.848558 6.506604 5.160726 7.734519 3.961989 9.075641 2.577533 1.544154 10.548112 10.217000 9.759544 10.209450 0.000000 5.637751 3.732084 2.418520 5.840280 6.656832 5.210574 7.618933 4.827104 8.651619 9.763568 3.857806 2.623675 4.372649 1.507994 10.894479 0.000000 3.504633 3.505265 4.557038 1.109080 2.183161 2.180419 2.810255 2.827650 4.256700 5.282501 5.140842 5.523740 3.800692 5.406388 6.689335 6.660945 0.000000 3.378858 2.786369 3.505748 1.109182 2.179374 2.180029 2.812695 2.815161 4.252353 5.284469 4.132927 4.120486 3.143209 4.061297 6.686807 5.240609 1.771850 0.000000 5.889735 5.112894 5.638915 2.181171 1.110513 2.800116 2.179627 4.250937 2.813990 4.253989 7.074176 7.004385 5.867128 6.515705 5.279514 7.383174 2.543764 3.095719 0.000000 5.809222 4.646282 4.827327 2.180255 1.110508 2.803120 2.181404 4.242433 2.810012 4.255512 6.372143 5.953847 5.458126 5.447811 5.277531 6.130256 3.097697 2.532989 1.775714 0.000000 4.576925 2.741401 2.759153 2.188244 2.803518 1.108188 4.252734 2.168914 5.275103 6.688676 4.995142 4.719906 3.980699 3.789616 7.813909 4.541179 3.101015 2.554293 3.113676 2.575344 0.000000 4.631426 3.444055 3.998391 2.181803 2.823078 1.109328 4.258838 2.157772 5.296299 6.699001 5.826476 5.963896 4.484646 5.192633 7.834013 6.121642 2.525768 3.096463 2.593091 3.158239 1.778568 0.000000 5.572371 5.354215 5.904511 2.806065 2.180371 4.247530 1.110365 5.284646 2.180330 2.813541 6.304518 6.099838 5.541833 6.229101 4.252158 7.173953 3.124059 2.580792 3.095520 2.540275 4.455618 4.792543 0.000000 5.666255 5.769501 6.588241 2.811882 2.180055 4.247901 1.110069 5.296156 2.180195 2.808670 7.021294 7.134905 5.953269 7.185687 4.249378 8.272459 2.584647 3.141647 2.532635 3.096443 4.787255 4.441351 1.774809 0.000000 3.656312 2.096914 2.577286 3.532589 4.754273 2.184520 6.083259 1.105286 7.336398 8.654062 4.418997 4.760447 3.229615 3.875688 9.913426 4.861117 3.805866 3.844101 4.887024 4.918558 2.520842 2.443223 6.268910 6.247552 0.000000 2.357044 2.082510 3.324624 2.807870 4.263890 2.193443 5.286668 1.102954 6.703777 7.833389 4.037349 4.768960 2.534921 4.421414 9.216671 5.735558 2.596907 3.094744 4.482221 4.786389 3.093758 2.558133 5.440022 5.180991 1.800700 0.000000 7.819185 7.330709 7.809202 4.255267 2.811109 5.274061 2.181102 6.693154 1.110375 2.179526 8.911429 8.712229 7.873920 8.446077 2.803983 9.219624 4.456856 4.788664 2.584941 3.128632 5.444522 5.177977 3.096542 2.538801 7.424208 6.848215 0.000000 7.751788 7.010985 7.244872 4.254011 2.815295 5.278008 2.181123 6.687418 1.110433 2.180487 8.358797 7.887786 7.568636 7.651164 2.804102 8.251231 4.791386 4.442228 3.143665 2.585147 5.160439 5.487204 2.535245 3.096373 7.446345 7.048810 1.775735 0.000000 2.603815 3.343408 3.898329 5.335248 6.643493 5.519515 6.995576 4.634449 8.439291 9.095237 1.101629 2.208588 2.140372 3.476388 10.565355 4.763254 5.418652 4.464168 7.502774 6.836647 5.777972 6.511096 6.350846 7.072216 5.309991 4.626376 9.134068 8.587097 0.000000 2.953029 2.939233 3.190888 5.754836 7.157214 5.443767 7.843413 4.257112 9.287110 10.160936 1.108648 2.187597 2.140706 2.859065 11.600399 4.022087 5.935145 5.074764 7.886230 7.254302 5.595080 6.354309 7.355674 7.987320 4.578020 4.400280 9.862081 9.358679 1.779048 0.000000 8.069485 8.215498 8.901853 5.278931 4.249538 6.679657 2.808550 7.832615 2.177950 1.109276 9.236129 9.189292 8.343626 9.338513 2.181923 10.279128 5.162029 5.463994 4.439177 4.785130 7.035670 6.810502 3.135603 2.577399 8.765212 7.758065 2.532402 3.093808 9.153863 10.270688 0.000000 8.003153 7.931522 8.411695 5.277817 4.252733 6.683152 2.808122 7.827753 2.178485 1.109392 8.703670 8.411797 8.055615 8.626793 2.182260 9.421312 5.452719 5.162844 4.786644 4.450039 6.819107 7.048902 2.582056 3.126564 8.784254 7.935270 3.093528 2.535290 8.607297 9.787908 1.774143 0.000000 4.594134 3.830762 3.354478 6.092393 7.149857 5.967288 7.710088 5.301210 8.945965 9.751469 2.198358 1.104153 3.502404 2.171794 11.057584 2.726392 6.616367 5.181323 8.060943 6.924760 5.724748 7.030269 7.012341 8.142172 5.710372 5.806728 9.689584 8.762193 2.623643 2.488927 10.095773 9.209489 0.000000 3.891709 3.146448 2.976888 4.614550 5.555724 4.808215 5.984671 4.484837 7.209852 7.978492 2.186489 1.111253 2.895247 2.147956 9.296798 3.129718 5.179724 3.606979 6.537948 5.370567 4.623964 5.915579 5.246554 6.442483 5.162498 4.978865 7.991337 7.062916 2.491540 3.099707 8.326832 7.440415 1.776124 0.000000 10.344436 10.242813 10.704946 7.360941 6.100506 8.665102 4.781621 9.947379 3.540993 2.204949 11.194279 10.894526 10.460397 11.003901 1.105719 11.716344 7.465483 7.466085 6.267894 6.268311 8.786684 8.800841 4.941081 4.936725 10.829946 10.029655 3.820413 3.820886 11.117969 12.266759 2.530430 2.530408 11.698742 9.932872 0.000000 10.018425 9.523352 9.782093 6.724082 5.320692 7.856097 4.284772 9.240651 2.844435 2.198273 10.637094 10.148373 9.937151 10.071370 1.106536 10.614109 7.076446 6.843749 5.503721 5.203260 7.778523 8.005856 4.474102 4.813877 10.035274 9.507446 3.166486 2.618120 10.710663 11.688917 3.108376 2.549058 10.938208 9.211846 1.787556 0.000000 10.071417 9.762570 10.209403 6.724981 5.318380 7.853321 4.285010 9.244851 2.844391 2.197980 11.079425 10.805434 10.173228 10.691164 1.106528 11.387296 6.853363 7.075021 5.202836 5.494859 7.970628 7.795755 4.816682 4.474169 10.018673 9.359015 2.617958 3.165924 11.156934 12.098311 2.547721 3.108433 11.698656 9.945807 1.787351 1.785587 0.000000 6.081763 4.372179 3.141201 6.793643 7.699465 6.125256 8.644082 5.541887 9.717906 10.799304 4.062757 2.953350 4.825890 2.167766 11.953913 1.107484 7.541995 6.169383 8.421666 7.215558 5.526641 7.018145 8.166348 9.252071 5.484149 6.375003 10.297351 9.336767 4.932210 3.962932 11.289453 10.421652 2.691219 3.673069 12.753693 11.680185 12.465596 0.000000 6.184442 4.390200 3.177360 6.058070 6.688924 5.646524 7.505606 5.494137 8.423534 9.449990 4.338828 2.881390 4.943421 2.163712 10.511487 1.107653 6.946487 5.363848 7.498219 6.058659 4.907798 6.599735 6.962659 8.247595 5.667574 6.402426 9.076214 7.929330 5.086579 4.680745 10.047526 9.026110 2.851643 3.040963 11.295057 10.152428 11.076203 1.778436 0.000000 6.082204 3.929221 2.507248 5.853519 6.571906 5.006095 7.690826 4.738159 8.642093 9.868322 4.622971 3.542591 4.851499 2.155826 10.930132 1.101421 6.730923 5.439798 7.169645 5.974269 4.207884 5.783431 7.386348 8.383653 4.583244 5.745991 9.101644 8.196209 5.607541 4.745691 10.414010 9.634020 3.789488 4.003827 11.818738 10.618258 11.335422 1.795626 1.798416 0.000000 C13H24N2O 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 0 200.1518999999999 AuxInfo=1/0/N:15,16,10,9,7,5,4,6,12,11,8,14,13,3,2,1/CRV:12.3,13.3,14.2,16.1/rA:40O1NN2CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s7;s9;;s11;s1s2s11;s3s12;s10;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7988478 0.1693530 0.1633259 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= 10440 NPrTT= 51768 LenC2= 8964 LenP2D= 28275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.68D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -693.131995603641 -693.064427423905 0.067568179736 -693.380709738943 -0.316282315038 -693.398712407139 -0.018002668196 -693.553632405667 -0.154919998528 -693.563349927863 -0.009717522196 -693.565017309313 -0.001667381450 -693.565420856256 -0.000403546943 -693.565444983914 -0.000024127658 -693.565712471668 -0.000267487753 -693.565712592108 -0.000000120440 -693.565712650696 -0.000000058588 -693.565712693959 -0.000000043263 -693.565712707884 -0.000000013925 -693.565712709031 -0.000000001147 -693.565712709110 -0.000000000079 -693.565712709166 -0.000000000056 -693.565712709 17 6.899598451707e+02 -3.786514601095e+03 1.316184724677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813914. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 2.40D+02 8.73D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 6.90D+01 2.22D+00. 120 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 1.80D-01 3.57D-02. 119 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 4.08D-05 5.42D-04. 52 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 1.98D-09 6.06D-06. 3 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 1.56D-13 5.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 534 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.375 13.335 160.635 2.856 -3.768 144.814 219.978 38.647 304.481 5.472 -17.346 255.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2339.100S 2018-03-17T16:24:02.000+01:00 -18.73475 -14.05558 -14.03416 -9.99983 -9.95350 -9.92296 -9.92191 -9.91697 -9.90412 -9.88681 -9.88343 -9.88130 -9.88069 -9.88036 -9.88021 -9.87564 -0.95666 -0.91226 -0.79139 -0.72992 -0.72332 -0.70402 -0.67795 -0.65796 -0.62894 -0.60356 -0.57936 -0.55937 -0.53065 -0.50790 -0.50544 -0.45712 -0.45298 -0.44208 -0.41875 -0.41250 -0.39886 -0.38886 -0.38705 -0.37834 -0.37538 -0.36927 -0.36220 -0.35472 -0.35429 -0.33996 -0.33668 -0.33017 -0.32196 -0.31558 -0.30580 -0.30322 -0.28884 -0.28557 -0.28259 -0.27284 -0.27090 -0.26669 -0.25627 -0.24220 -0.19783 -0.19328 -0.06013 -0.00650 0.07288 0.07856 0.09002 0.09343 0.09526 0.10366 0.10811 0.11684 0.11873 0.12501 0.12914 0.13782 0.14079 0.14647 0.15033 0.15271 0.15574 0.16114 0.16579 0.16954 0.17335 0.18104 0.18200 0.18434 0.18691 0.19036 0.19330 0.19803 0.20074 0.20438 0.20850 0.21723 0.22650 0.23013 0.23984 0.24373 0.24926 0.25069 0.26152 0.26393 0.27668 0.28029 0.28440 0.29321 0.29880 0.30717 0.31032 0.31182 0.31669 0.32643 0.33105 0.34647 0.35538 0.36154 0.36588 0.37769 0.37884 0.39378 0.39954 0.40398 0.42580 0.42611 0.43212 0.44089 0.45029 0.46706 0.48477 0.48591 0.49657 0.49768 0.50786 0.51972 0.52850 0.53386 0.54957 0.56624 0.59807 0.63437 0.64274 0.64587 0.67212 0.68974 0.71331 0.74517 0.78460 0.81294 0.81512 0.83699 0.85397 0.87258 0.88072 0.89781 0.91630 0.93152 0.95197 0.96676 0.97638 0.99500 0.99953 1.00065 1.02663 1.03305 1.05711 1.07203 1.07967 1.08753 1.08858 1.10540 1.12312 1.13314 1.14038 1.15760 1.16854 1.17169 1.17315 1.19146 1.20329 1.21123 1.24698 1.25395 1.28388 1.32664 1.35404 1.41990 1.43459 1.49756 1.53783 1.70605 22.38995 22.46142 22.48987 22.55572 22.58819 22.59273 22.62494 22.62953 22.65010 22.65641 22.67705 22.69023 22.69966 31.48400 31.51742 41.56710 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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.258907 -0.199405 -0.028356 -0.352676 -0.372288 -0.377492 -0.374091 -0.381801 -0.351745 -0.356412 -0.506651 -0.505102 0.216306 0.204636 -0.696551 -0.776459 0.201019 0.193284 0.187921 0.187870 0.217934 0.198331 0.187477 0.192290 0.226608 0.241396 0.187440 0.186189 0.258117 0.239640 0.196054 0.194018 0.236849 0.239380 0.214785 0.208906 0.209839 0.228274 0.228913 0.254460 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 O N N C C C C C C C C C C C C C -0.258907 -0.199405 -0.028356 0.041628 0.003502 0.038772 0.005676 0.086204 0.021884 0.033660 -0.008894 -0.028873 0.216306 0.204636 -0.063022 -0.064812 0.00000 4.42538432e-01 1.37820516e+00 -1.20509143e-01 1.67375077e+02 1.33353911e+01 1.60635282e+02 2.85579581e+00 -3.76755988e+00 1.44814100e+02 -6.1069 -0.0001 0.0003 0.0008 7.2404 8.7569 16.9289 22.3457 35.0374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3555 21.7340 34.5919 53.1037 73.8714 85.5094 89.0313 112.9191 137.8524 146.2688 163.5560 171.9332 184.5956 222.7455 227.1853 278.0044 303.7929 325.1501 339.2121 377.8297 425.1087 448.1191 457.1725 482.2504 509.3531 545.1029 595.0744 646.5142 719.3906 726.7480 736.6557 757.6233 777.6529 816.6994 855.5786 863.6970 889.9139 911.9495 955.8055 966.0610 979.3486 1004.1857 1009.5960 1024.5153 1033.6830 1051.1733 1062.9625 1066.5228 1080.1577 1086.3258 1120.1393 1127.6373 1153.9011 1164.9369 1192.3708 1200.8906 1218.4187 1235.5396 1253.0085 1260.5265 1271.7681 1280.9662 1281.9326 1292.9868 1294.3477 1308.6646 1315.4140 1337.6702 1348.8702 1354.5071 1356.8113 1363.5151 1372.2870 1385.8802 1393.0295 1448.6114 1450.5820 1452.4531 1454.8673 1457.5541 1460.8616 1462.4225 1462.8328 1468.0396 1475.2770 1475.9501 1482.7351 1488.0943 1596.7559 1607.0495 2948.2890 2949.7598 2956.5786 2962.7277 2965.4245 2967.7747 2969.6991 2970.7025 2975.1254 2983.5083 2992.1892 2992.4839 3006.7419 3012.3947 3019.7117 3033.3640 3041.1355 3046.2633 3054.0738 3067.5777 3069.6974 3088.8820 3092.7366 3111.4426 3.8961 3.0383 2.1697 2.9305 3.4207 2.5602 2.3808 2.4532 1.9359 2.3715 2.1953 2.7942 1.2091 2.8184 1.1702 2.9523 2.5233 3.4904 3.1208 3.1784 2.7326 3.9759 2.9893 3.6872 3.1137 4.4355 3.0850 3.8602 1.0667 1.1238 3.1978 1.2421 2.3584 1.3665 2.1564 1.8878 1.8479 1.3730 3.2179 1.6118 1.5358 2.8110 1.4045 2.2201 2.5360 1.7719 2.5239 2.2138 2.0513 2.2096 2.4691 2.9605 1.2521 2.2760 1.6357 1.8530 1.3228 1.4178 1.5532 1.6930 1.2868 1.0389 1.3256 1.0998 1.1325 1.6204 1.4328 1.7609 1.5170 1.6512 1.4144 1.6085 2.2023 1.2186 1.3282 1.0936 1.0967 1.0857 1.0803 1.0822 1.0743 1.0555 1.0691 1.0803 1.0722 1.0487 1.0856 1.0904 9.6378 6.2207 1.0591 1.0589 1.0592 1.0648 1.0596 1.0589 1.0408 1.0366 1.0594 1.0967 1.0992 1.0662 1.0982 1.0705 1.0973 1.1039 1.0969 1.1038 1.0939 1.1007 1.0993 1.1019 1.0953 1.0977 0.0006 0.0008 0.0015 0.0049 0.0110 0.0110 0.0111 0.0184 0.0217 0.0299 0.0346 0.0487 0.0243 0.0824 0.0356 0.1344 0.1372 0.2174 0.2116 0.2673 0.2910 0.4704 0.3681 0.5052 0.4760 0.7765 0.6436 0.9506 0.3253 0.3497 1.0224 0.4201 0.8403 0.5370 0.9300 0.8297 0.8622 0.6727 1.7321 0.8863 0.8679 1.6701 0.8435 1.3729 1.5965 1.1535 1.6802 1.4836 1.4101 1.5364 1.8253 2.2180 0.9822 1.8198 1.3702 1.5745 1.1570 1.2752 1.4368 1.5849 1.2263 1.0044 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