Gaussian 09 GINC-KIMIK2075 CBGUSER 000188297 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:17,18,12,15,13,10,7,11,14,8,9,5,6,16,4,2,3,1/CRV:2.3,4.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s4;s7s8;s5;s4;s9;s8;s11s13;s1s3s14;s11;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s12;s12;s13;s13;s15;s17;s17;s17;s2;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29970.inp" -scrdir="/scratch/" chk=000188297.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 000188297 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 16 16 16 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 17 17 17 18 18 6 16 9 36 16 5 7 9 12 6 11 19 8 20 10 21 22 10 14 23 13 24 25 26 15 17 27 28 29 15 30 31 16 18 32 33 34 35 37 38 1.4731 1.4051 1.4335 0.9795 1.1984 1.5716 1.5525 1.5609 1.536 1.5256 1.5118 1.1239 1.5569 1.1117 1.541 1.1082 1.1077 1.5241 1.5018 1.1271 1.5395 1.1146 1.106 1.1058 1.3425 1.4903 1.0977 1.0955 1.0961 1.4966 1.1108 1.1111 1.5087 1.3263 1.0891 1.1047 1.0958 1.1005 1.0829 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 9 5 5 5 7 7 9 4 4 4 6 6 11 1 1 1 5 5 8 4 4 4 10 10 21 6 6 6 10 10 14 2 2 2 4 4 13 7 7 7 8 8 25 5 5 15 4 4 4 27 27 28 9 9 9 15 15 30 8 8 16 11 11 13 1 1 3 11 11 11 33 33 34 14 14 37 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 16 36 7 9 12 9 12 12 6 11 19 11 19 19 5 8 20 8 20 20 10 21 22 21 22 22 10 14 23 14 23 23 4 13 24 13 24 24 8 25 26 25 26 26 15 17 17 27 28 29 28 29 29 15 30 31 30 31 31 16 18 18 13 32 32 3 14 14 33 34 35 34 35 35 37 38 38 108.281 111.0117 111.1391 105.5553 111.8515 109.0433 109.2351 109.9328 105.9156 111.1641 108.7386 116.6739 108.5471 105.611 115.3379 103.0789 104.0636 109.2517 111.5804 113.284 114.0606 108.7666 109.5437 109.9313 109.3482 104.778 108.6833 101.6279 109.3085 123.0229 107.6268 105.9956 110.7568 109.6603 101.5088 112.6237 110.7769 110.9726 107.6792 110.0913 111.002 110.9195 111.3377 105.8418 120.4669 117.1549 122.313 111.725 111.9293 111.2232 107.0605 107.6601 106.9797 114.2507 108.9795 109.5143 109.7176 109.1331 104.822 104.5232 130.5475 124.916 124.4764 121.3172 114.2011 118.7702 109.0409 132.1752 111.4854 113.2332 111.1994 107.3937 105.5163 107.6111 123.2331 122.8832 113.8835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 16 16 16 6 6 36 36 36 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 9 9 9 4 4 4 11 11 11 19 19 19 4 4 6 6 19 19 1 1 1 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 14 14 14 23 23 23 6 6 10 10 23 23 2 2 2 4 4 4 24 24 24 5 5 17 17 5 5 5 15 15 15 9 9 30 30 31 31 8 8 18 18 8 8 16 16 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 6 6 16 16 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 18 18 18 18 5 8 20 3 14 4 13 24 6 11 19 6 11 19 6 11 19 10 21 22 10 21 22 10 21 22 2 13 24 2 13 24 2 13 24 27 28 29 27 28 29 27 28 29 1 8 20 1 8 20 1 8 20 15 17 15 17 15 17 10 14 23 10 14 23 10 14 23 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 16 18 16 18 16 18 15 30 31 15 30 31 15 30 31 13 32 13 32 33 34 35 33 34 35 11 32 11 32 11 32 1 3 1 3 37 38 37 38 147.7479 28.766 -89.6945 171.6709 -9.5126 -60.6748 64.2326 -178.3402 56.1296 -176.2109 -60.3583 174.2129 -58.1277 57.7249 -66.2556 61.4038 177.2564 -52.9164 -176.0095 70.0066 -168.8688 68.0381 -45.9458 70.971 -52.1221 -166.106 -177.3539 59.4342 -65.5146 -57.875 178.913 53.9642 61.8543 -61.3577 173.6935 -49.1476 70.9093 -169.483 -172.614 -52.557 67.0506 67.7736 -172.1695 -52.5618 179.8488 -64.6468 61.3971 55.5576 171.062 -62.8941 -63.5339 51.9705 178.0144 32.5775 -150.2911 154.1497 -28.7188 -85.1883 91.9432 -167.4528 -36.3867 75.3414 69.419 -159.5149 -47.7868 -55.6407 75.4254 -172.8465 53.8619 174.9011 -68.2411 176.3197 -62.641 54.2168 -69.1675 51.8717 168.7295 -60.2053 179.2756 61.6896 -178.4705 61.0103 -56.5756 58.0686 -62.4506 179.9635 30.7182 -150.5868 152.3066 -28.9984 -83.4971 95.1979 -157.3 79.5903 -34.5452 -33.4786 -156.5883 89.2761 91.3632 -31.7465 -145.882 -3.9846 176.9056 179.0356 -0.0742 -44.6522 -165.8896 72.8011 132.4222 11.1848 -110.1244 4.0712 -176.7626 126.7803 -54.0534 -118.8905 60.2757 -14.5157 164.0844 166.6936 -14.7063 1.2415 -178.5884 179.7008 -0.1291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10276 LenP2D= 34223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00292 0.00375 0.00579 0.00671 0.00722 0.00871 0.00949 0.01155 0.01309 0.01498 0.01669 0.01891 0.02008 0.03004 0.03063 0.03179 0.03458 0.03722 0.03790 0.04092 0.04290 0.04349 0.04709 0.04766 0.04817 0.04887 0.05052 0.05302 0.05475 0.05570 0.05622 0.05768 0.06202 0.06556 0.06986 0.07068 0.07203 0.07297 0.07450 0.07605 0.08040 0.08541 0.09512 0.09889 0.11113 0.12508 0.13536 0.14294 0.14728 0.15801 0.15978 0.15988 0.16000 0.16001 0.16027 0.16045 0.16053 0.16383 0.16542 0.17075 0.18825 0.19993 0.20787 0.21139 0.23167 0.23828 0.24830 0.25205 0.26369 0.26748 0.27413 0.27641 0.28377 0.29039 0.29316 0.29812 0.30031 0.30903 0.31138 0.31217 0.31936 0.32188 0.32453 0.32488 0.32515 0.32804 0.32862 0.32878 0.33020 0.33214 0.33363 0.33587 0.33961 0.34061 0.34153 0.34211 0.34565 0.34901 0.35273 0.35685 0.36550 0.40295 0.42770 0.51279 0.54080 0.60135 0.98493 RFO step: Lambda=-9.86381507D-08. 1 2 0.00088878 0.00000099 0.00000094 0.00000007 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 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.85525 2.70343 2.78864 1.87306 2.34736 3.00371 2.95250 2.95447 2.93635 2.89894 2.90346 2.10668 2.92698 2.09167 2.93325 2.08711 2.09813 2.89622 2.85856 2.10687 2.91470 2.09063 2.09125 2.09203 2.57519 2.86617 2.08518 2.08483 2.09217 2.86479 2.09258 2.10658 2.85274 2.55889 2.07672 2.08886 2.08658 2.08912 2.07047 2.07110 1.87272 1.89584 1.93496 1.83810 1.95856 1.90216 1.91032 1.91803 1.86448 1.95392 1.86455 2.05749 1.84778 1.86432 2.02126 1.78968 1.84084 1.93342 1.93686 1.93522 1.98934 1.89422 1.89646 1.93264 1.89511 1.85070 1.94608 1.77051 1.84162 2.15339 1.87185 1.85701 1.96780 1.93397 1.79821 1.95399 1.88367 1.91889 1.87761 1.91277 1.94679 1.93426 1.93020 1.86293 2.08986 2.08144 2.10948 1.95474 1.95791 1.91895 1.87738 1.89595 1.85510 1.97392 1.90561 1.90370 1.93145 1.90292 1.84135 1.84588 2.28924 2.14795 2.17997 2.07360 2.02952 2.12864 1.88700 2.26731 1.94471 1.93172 1.95386 1.89827 1.83854 1.89340 2.12779 2.09814 2.05726 2.66306 0.55563 -1.47123 2.94531 -0.21753 -1.42641 0.77921 2.83082 0.97211 -3.03440 -0.99928 3.02695 -0.97955 1.05557 -1.16993 1.10675 -3.14132 -0.95317 -3.11561 1.16252 -2.96853 1.15221 -0.85284 1.21658 -0.94586 -2.95091 -2.98598 1.10235 -1.01175 -0.90911 -3.10397 1.06512 1.18420 -1.01066 -3.12475 -0.84147 1.27176 -2.95112 -2.99737 -0.88414 1.17617 1.19748 -2.97248 -0.91217 -3.08961 -1.06158 1.09600 0.97694 3.00497 -1.12064 -1.10679 0.92124 3.07882 0.49692 -2.71845 2.66981 -0.54556 -1.53834 1.52947 -2.98665 -0.66389 1.26997 1.12961 -2.83081 -0.89695 -1.02892 1.29384 -3.05548 0.93954 3.04392 -1.18011 3.08113 -1.09768 0.96147 -1.17690 0.92748 2.98663 -1.00477 -3.09554 1.12522 -3.11647 1.07594 -0.98648 1.00322 -1.08755 3.13321 0.54444 -2.61384 2.73545 -0.42283 -1.37763 1.74728 -2.92181 1.20273 -0.80121 -0.70853 -2.86718 1.41207 1.38508 -0.77357 -2.77750 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-0.00002 0.00007 0.00002 -0.00008 0.00002 -0.00003 -0.00003 0.00006 0.00001 -0.00022 -0.00028 -0.00019 -0.00025 -0.00024 -0.00031 0.00045 0.00037 0.00042 0.00047 0.00038 0.00043 0.00066 0.00057 0.00062 -0.00009 0.00025 -0.00076 -0.00043 0.00239 0.00182 0.00246 0.00305 0.00248 0.00312 -0.00039 -0.00072 -0.00046 -0.00078 -0.00060 -0.00093 0.00024 0.00008 0.00029 0.00013 0.00008 -0.00011 0.00001 -0.00018 2.85506 2.70348 2.78873 1.87306 2.34744 3.00363 2.95254 2.95438 2.93630 2.89887 2.90340 2.10667 2.92704 2.09174 2.93331 2.08710 2.09814 2.89625 2.85864 2.10690 2.91474 2.09067 2.09124 2.09199 2.57519 2.86621 2.08512 2.08478 2.09213 2.86472 2.09259 2.10656 2.85258 2.55893 2.07673 2.08867 2.08655 2.08924 2.07040 2.07106 1.87266 1.89577 1.93484 1.83801 1.95888 1.90214 1.91023 1.91803 1.86458 1.95394 1.86446 2.05735 1.84775 1.86444 2.02119 1.78975 1.84090 1.93345 1.93695 1.93502 1.98938 1.89423 1.89644 1.93267 1.89504 1.85072 1.94603 1.77049 1.84167 2.15355 1.87177 1.85695 1.96771 1.93396 1.79807 1.95418 1.88376 1.91884 1.87754 1.91273 1.94685 1.93423 1.93021 1.86298 2.08977 2.08157 2.10948 1.95484 1.95802 1.91864 1.87722 1.89607 1.85525 1.97392 1.90548 1.90397 1.93159 1.90274 1.84125 1.84588 2.28933 2.14786 2.18001 2.07361 2.02947 2.12850 1.88709 2.26735 1.94490 1.93167 1.95353 1.89865 1.83867 1.89310 2.12766 2.09790 2.05763 2.66319 0.55571 -1.47099 2.94526 -0.21773 -1.42738 0.77842 2.82988 0.97209 -3.03449 -0.99926 3.02680 -0.97979 1.05544 -1.16997 1.10664 -3.14132 -0.95327 -3.11579 1.16234 -2.96844 1.15223 -0.85283 1.21674 -0.94578 -2.95084 -2.98613 1.10214 -1.01206 -0.90946 -3.10439 1.06460 1.18373 -1.01120 -3.12539 -0.84288 1.27028 -2.95253 -2.99878 -0.88561 1.17476 1.19615 -2.97387 -0.91351 -3.08965 -1.06156 1.09585 0.97687 3.00496 -1.12080 -1.10690 0.92119 3.07860 0.49735 -2.71737 2.67029 -0.54442 -1.53789 1.53058 -2.98674 -0.66383 1.26998 1.12955 -2.83072 -0.89692 -1.02898 1.29394 -3.05544 0.93972 3.04400 -1.17995 3.08136 -1.09754 0.96169 -1.17667 0.92762 2.98685 -1.00479 -3.09547 1.12524 -3.11655 1.07596 -0.98652 1.00318 -1.08749 3.13322 0.54423 -2.61412 2.73526 -0.42309 -1.37787 1.74697 -2.92136 1.20310 -0.80079 -0.70807 -2.86680 1.41250 1.38574 -0.77300 -2.77688 -0.06656 3.09083 -3.13384 0.02355 -0.95829 -3.07350 1.09566 2.10933 -0.00588 -2.11990 0.16572 -2.99131 2.31003 -0.84700 -1.95553 1.17062 -0.21832 2.89961 2.93833 -0.22693 0.01177 -3.12950 3.13412 -0.00714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.005724 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.373102e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 17 17 17 18 18 6 16 9 36 16 5 7 9 12 6 11 19 8 20 10 21 22 10 14 23 13 24 25 26 15 17 27 28 29 15 30 31 16 18 32 33 34 35 37 38 1.5109 1.4306 1.4757 0.9912 1.2422 1.5895 1.5624 1.5634 1.5539 1.5341 1.5364 1.1148 1.5489 1.1069 1.5522 1.1044 1.1103 1.5326 1.5127 1.1149 1.5424 1.1063 1.1066 1.1071 1.3627 1.5167 1.1034 1.1032 1.1071 1.516 1.1073 1.1148 1.5096 1.3541 1.099 1.1054 1.1042 1.1055 1.0956 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 5 5 5 7 7 9 4 4 4 6 6 11 1 1 1 5 5 8 4 4 4 10 10 21 6 6 6 10 10 14 2 2 2 4 4 13 7 7 7 8 8 25 5 5 15 4 4 4 27 27 28 9 9 9 15 15 30 8 8 16 11 11 13 1 1 3 11 11 11 33 33 34 14 14 37 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 16 36 7 9 12 9 12 12 6 11 19 11 19 19 5 8 20 8 20 20 10 21 22 21 22 22 10 14 23 14 23 23 4 13 24 13 24 24 8 25 26 25 26 26 15 17 17 27 28 29 28 29 29 15 30 31 30 31 31 16 18 18 13 32 32 3 14 14 33 34 35 34 35 35 37 38 38 107.2992 108.6238 110.8648 105.3154 112.2172 108.9856 109.4535 109.8948 106.8267 111.9512 106.8309 117.8854 105.8702 106.8174 115.8094 102.5414 105.4721 110.7767 110.9742 110.8797 113.981 108.5308 108.6593 110.7319 108.582 106.0375 111.5019 101.4427 105.517 123.38 107.2493 106.399 112.7469 110.8081 103.0297 111.9555 107.9266 109.9445 107.5789 109.5935 111.5427 110.8247 110.5921 106.7378 119.7401 119.2579 120.8644 111.9986 112.1798 109.9477 107.5662 108.6298 106.2892 113.0975 109.1835 109.074 110.6641 109.0291 105.5017 105.7612 131.1636 123.0682 124.9029 118.8086 116.283 121.9619 108.1173 129.9072 111.4237 110.6792 111.948 108.7631 105.3407 108.4837 121.9133 120.2147 117.872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 16 16 16 6 6 36 36 36 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 9 9 9 4 4 4 11 11 11 19 19 19 4 4 6 6 19 19 1 1 1 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 14 14 14 23 23 23 6 6 10 10 23 23 2 2 2 4 4 4 24 24 24 5 5 17 17 5 5 5 15 15 15 9 9 30 30 31 31 8 8 18 18 8 8 16 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 6 6 6 16 16 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 18 18 18 5 8 20 3 14 4 13 24 6 11 19 6 11 19 6 11 19 10 21 22 10 21 22 10 21 22 2 13 24 2 13 24 2 13 24 27 28 29 27 28 29 27 28 29 1 8 20 1 8 20 1 8 20 15 17 15 17 15 17 10 14 23 10 14 23 10 14 23 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 16 18 16 18 16 18 15 30 31 15 30 31 15 30 31 13 32 13 32 33 34 35 33 34 35 11 32 11 32 11 32 1 3 1 3 37 38 37 152.5824 31.8355 -84.2954 168.7539 -12.4636 -81.7273 44.6457 162.1941 55.6977 -173.8581 -57.2544 173.4316 -56.1243 60.4795 -67.0322 63.412 -179.9843 -54.6126 -178.5115 66.6078 -170.0844 66.0166 -48.8641 69.7051 -54.1938 -169.0745 -171.084 63.1598 -57.9688 -52.0883 -177.8445 61.0269 67.8497 -57.9065 -179.0351 -48.2127 72.8664 -169.0867 -171.7366 -50.6575 67.3894 68.6103 -170.3106 -52.2638 -177.0217 -60.8242 62.7961 55.9744 172.1719 -64.2078 -63.4145 52.783 176.4033 28.4715 -155.7558 152.9689 -31.2583 -88.1404 87.6323 -171.1226 -38.0382 72.7642 64.7218 -162.1937 -51.3913 -58.9528 74.1317 -175.0659 53.832 174.4038 -67.6156 176.5356 -62.8926 55.0881 -67.4313 53.1405 171.1211 -57.569 -177.3615 64.4704 -178.5608 61.6467 -56.5214 57.4802 -62.3123 179.5197 31.1943 -149.762 156.7298 -24.2265 -78.9322 100.1115 -167.4073 68.9111 -45.9058 -40.596 -164.2776 80.9056 79.3593 -44.3223 -159.1391 -3.8088 177.0773 -179.5123 1.3738 -55.0428 -176.2026 62.6361 120.6811 -0.4787 -121.6399 9.5177 -171.3483 132.3814 -48.4845 -112.0091 67.1249 -12.5223 166.1312 168.3368 -13.0097 0.6698 -179.3005 179.5715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:17,18,12,15,13,10,7,11,14,8,9,5,6,16,4,2,3,1/CRV:2.3,4.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s4;s7s8;s5;s4;s9;s8;s11s13;s1s3s14;s11;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s12;s12;s13;s13;s15;s17;s17;s17;s2;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.252209 0.000000 2.242995 8.312853 0.000000 3.843689 2.465222 5.896726 0.000000 2.533965 3.787638 4.705717 1.571648 0.000000 1.473093 4.927897 3.455444 2.472353 1.525597 0.000000 4.276784 2.913986 5.956610 1.552457 2.576826 2.895347 0.000000 2.373173 5.163072 3.552625 2.939858 2.513505 1.556907 2.474666 0.000000 5.020484 1.433513 7.144154 1.560889 2.494430 3.821600 2.535311 4.282138 0.000000 3.720885 4.413304 4.964696 2.595264 3.031507 2.503420 1.540971 1.524107 3.932823 0.000000 3.098135 4.251653 5.312669 2.543865 1.511789 2.585281 3.914876 3.910717 2.905423 4.469719 0.000000 4.370350 2.962667 6.371307 1.536035 2.574210 3.010472 2.518082 3.709975 2.535850 3.157712 3.054142 0.000000 5.360508 2.431036 7.589623 2.579749 2.958355 4.390663 3.926374 5.264598 1.539481 5.161110 2.513329 3.049968 0.000000 2.373486 6.643812 2.477869 4.352780 3.713459 2.371090 3.916208 1.501847 5.741410 2.659570 4.899083 4.888594 6.606866 0.000000 4.436788 3.746190 6.653839 2.871595 2.479125 3.783630 4.369262 4.983400 2.549979 5.264729 1.342521 3.249138 1.496587 6.117343 0.000000 1.405063 7.161409 1.198351 4.746089 3.657958 2.332959 4.764429 2.380766 6.041223 3.797283 4.462487 5.257185 6.593457 1.508677 5.788142 0.000000 2.758805 5.734480 4.709759 3.859670 2.561882 2.953358 5.097726 4.423689 4.393584 5.308004 1.490344 4.161617 3.890275 5.004869 2.482447 4.142868 0.000000 3.631881 7.572785 3.089127 5.408093 4.969669 3.631758 4.709935 2.569914 6.819706 3.256021 6.196221 5.833670 7.794626 1.326313 7.389936 2.515121 6.297147 0.000000 2.821562 4.013436 4.788276 2.206391 1.123909 2.163657 2.813891 2.666266 2.685756 3.346323 2.112619 3.531118 3.269300 3.865194 2.919819 3.808795 3.041329 5.106945 0.000000 2.049845 5.138669 3.807227 2.729932 2.193409 1.111734 3.262575 2.242387 4.183055 2.763391 2.906825 2.647780 4.628963 2.781444 4.003931 2.774409 3.161722 3.858900 3.107918 0.000000 5.302129 2.626851 6.949848 2.178351 3.528185 3.874425 1.108204 3.447546 2.822769 2.183346 4.714611 2.677310 4.246056 4.797331 4.953882 5.753688 5.973866 5.425369 3.834882 4.036002 0.000000 4.602435 3.065354 6.190381 2.188072 2.896760 3.403197 1.107698 2.782489 2.653459 2.175460 4.244015 3.468798 4.121630 4.217561 4.646259 5.045272 5.445414 4.999868 2.685334 4.034532 1.755377 0.000000 2.745670 5.184079 3.831051 3.210257 2.657950 2.203343 2.661921 1.127085 4.244378 2.152573 4.065581 4.333640 5.282018 2.111578 5.070662 2.783499 4.641218 3.088867 2.316819 3.153119 3.697784 2.496379 0.000000 5.188003 1.983660 7.198891 2.216539 2.779246 4.125132 2.739647 4.350659 1.114612 4.135866 3.337131 3.508958 2.200158 5.815291 3.087250 6.130199 4.757118 6.881084 2.493965 4.728749 3.148727 2.384832 4.021992 0.000000 4.534568 5.006131 5.431283 3.541677 4.020078 3.483517 2.183720 2.179397 4.703803 1.105965 5.499641 4.149218 6.054123 2.980883 6.268188 4.343454 6.333138 3.180174 4.139082 3.795201 2.540374 2.462729 2.510679 4.747659 0.000000 3.996626 4.739525 5.179151 2.931974 3.487851 2.770737 2.195217 2.184569 4.379804 1.105849 4.751086 2.919433 5.473040 2.958460 5.528537 4.050898 5.500566 3.396879 4.076672 2.569838 2.500607 3.095848 3.093632 4.816945 1.764594 0.000000 4.458349 3.447513 6.543974 2.193759 2.758460 3.314634 3.489148 4.367317 2.860788 4.096027 2.654436 1.097700 2.781449 5.438287 2.681943 5.523875 3.624814 6.475838 3.790067 2.855275 3.732264 4.340601 4.975326 3.894740 5.141825 3.842573 0.000000 4.096913 3.917714 5.865726 2.194664 2.931323 2.779215 2.721226 3.365349 3.503976 2.789978 3.580711 1.095547 4.089599 4.311953 4.070657 4.773505 4.413433 5.126925 3.935786 2.122846 2.913588 3.790040 4.219140 4.367255 3.773562 2.224921 1.763746 0.000000 5.435939 2.585336 7.392320 2.186314 3.527372 4.036098 2.828285 4.517072 2.729551 3.655164 3.983538 1.096148 3.319305 5.736656 3.902427 6.256285 5.173409 6.566168 4.362752 3.675318 2.537906 3.750030 5.093542 3.742145 4.483496 3.354023 1.771028 1.761579 0.000000 6.126272 2.844652 8.319691 3.494639 3.761075 5.264541 4.677942 6.055407 2.171648 5.997602 3.260007 4.128750 1.110755 7.415211 2.143652 7.364429 4.530603 8.616147 3.791374 5.626290 4.973987 4.649036 5.901465 2.369749 6.810799 6.422428 3.885662 5.175083 4.308102 0.000000 6.051230 2.513216 8.288409 3.072449 3.720451 5.002722 4.405913 5.917934 2.178820 5.630066 3.212075 3.014693 1.111083 7.240795 2.136425 7.276755 4.485924 8.378490 4.228824 5.014437 4.502782 4.777912 6.087835 3.052671 6.536691 5.755308 2.592419 4.080449 3.016206 1.760599 0.000000 5.138752 4.583895 7.288818 3.938701 3.484423 4.679961 5.451518 5.976035 3.517625 6.320217 2.123311 4.127653 2.182256 7.018111 1.089094 6.532423 2.725209 8.307045 3.881635 4.818059 5.999235 5.725045 6.068281 4.019138 7.339656 6.529441 3.367635 4.922745 4.716876 2.496565 2.525452 0.000000 2.246490 6.271668 3.962479 4.266331 2.753313 2.896397 5.271981 4.179839 4.871717 5.315560 2.155837 4.819970 4.586420 4.574407 3.277716 3.536305 1.104738 5.860390 2.910853 3.370868 6.261584 5.473398 4.239806 5.023623 6.246579 5.643712 4.472109 4.973376 5.869181 5.130865 5.331167 3.601063 0.000000 3.784354 6.277072 5.577907 4.692640 3.503713 4.045129 6.030603 5.506055 4.964053 6.358887 2.170309 4.923680 4.146241 6.079097 2.651518 5.137026 1.095767 7.367701 3.882237 4.203714 6.857093 6.336805 5.663023 5.319196 7.389264 6.542150 4.223371 5.279068 5.856563 4.617429 4.667087 2.438936 1.773385 0.000000 2.639585 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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 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 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 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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 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 1.13242 0.85917 0.95132 0.92109 0.99753 1.16832 1.25143 0.16922 0.35856 0.43536 1.13228 0.85951 0.94259 0.89437 1.23254 1.16680 1.06679 0.44426 0.41337 0.26779 1.13245 0.85920 0.97773 0.82270 1.16664 1.23023 1.01299 0.27577 0.33346 0.34630 1.17436 0.81393 0.72018 0.51995 0.86528 0.85485 0.85772 -0.00640 -0.00066 -0.17198 1.17427 0.81389 0.71900 0.64106 0.86611 0.87903 0.90010 0.06500 0.05098 0.18972 1.17443 0.81388 0.73923 0.59464 0.84184 0.77574 0.93534 0.02415 0.03799 0.21510 1.17427 0.81412 0.71967 0.65531 0.86573 0.88939 0.91021 0.08383 0.16643 0.23287 1.17426 0.81396 0.72174 0.59717 0.86739 0.88309 0.89944 -0.01677 0.06442 0.14936 1.17445 0.81394 0.73889 0.58490 0.82915 0.78509 0.92915 0.05316 0.03818 0.25462 1.17425 0.81417 0.71949 0.64669 0.86951 0.89013 0.91562 0.10294 0.14494 0.20838 1.17438 0.81390 0.75446 0.34920 0.93313 0.88164 0.77151 -0.10387 -0.15736 0.16150 1.17417 0.81420 0.71862 0.73281 0.92199 0.93642 0.87754 0.25675 0.24654 0.15066 1.17424 0.81413 0.72490 0.63873 0.90007 0.87606 0.91377 0.17850 0.08470 0.18945 1.17437 0.81386 0.75534 0.37849 0.92967 0.89244 0.78308 -0.13319 -0.09564 0.19336 1.17435 0.81405 0.74108 0.54890 0.92755 0.90264 0.79411 0.09709 0.17177 0.25796 1.17455 0.81378 0.80018 0.24992 0.81913 0.91771 0.74700 0.09500 0.17595 0.15480 1.17415 0.81424 0.72296 0.75120 0.93551 0.89225 0.92459 0.20297 0.17174 0.24548 1.17436 0.81407 0.74996 0.66874 0.95505 0.95639 0.73093 0.20135 0.22900 0.24276 0.50618 0.24584 0.51703 0.21059 0.51211 0.25643 0.51460 0.26489 0.50345 0.25179 0.51677 0.22784 0.51395 0.27480 0.51416 0.26428 0.51162 0.22667 0.51688 0.25078 0.51763 0.28560 0.50961 0.25961 0.51009 0.28512 0.52061 0.24995 0.50560 0.23015 0.51484 0.26508 0.51129 0.26607 0.49467 0.18279 0.51760 0.24932 0.51315 0.22645 2.2140 3.1117 -1.5123 4.1075 -121.8201 -111.6308 -104.9752 -18.5935 -4.0943 -2.1302 -9.0114 1.1779 7.8335 -18.5935 -4.0943 -2.1302 13.9207 3.4557 15.4578 -6.0478 30.9330 -28.4365 -4.9485 0.2045 -5.4883 -15.0125 -4139.4906 -1659.1736 -348.9599 -296.6077 -52.1692 -71.0698 -17.6667 15.8583 -5.2309 -996.9141 -706.7425 -345.7676 -57.0354 -28.7583 25.6927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:17,18,12,15,13,10,7,11,14,8,9,5,6,16,4,2,3,1/CRV:2.3,4.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s4;s7s8;s5;s4;s9;s8;s11s13;s1s3s14;s11;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s12;s12;s13;s13;s15;s17;s17;s17;s2;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.362381 0.000000 2.339011 8.484436 0.000000 3.915543 2.531036 6.030434 0.000000 2.579637 3.853153 4.850534 1.589496 0.000000 1.510934 5.016178 3.551402 2.508290 1.534052 0.000000 4.326547 2.923325 6.055573 1.562395 2.595494 2.929095 0.000000 2.387121 5.205296 3.620094 2.955289 2.537341 1.548892 2.489019 0.000000 5.076395 1.475685 7.290888 1.563436 2.506713 3.848984 2.544559 4.310668 0.000000 3.783106 4.441577 5.042100 2.611850 3.064619 2.547187 1.552208 1.532614 3.953220 0.000000 3.177749 4.354745 5.497917 2.590950 1.536447 2.630348 3.962252 3.961042 2.923863 4.536879 0.000000 4.490041 3.094828 6.507820 1.553851 2.609355 3.073617 2.544131 3.716413 2.551895 3.172504 3.136109 0.000000 5.455449 2.484699 7.784397 2.574201 2.994938 4.430794 3.932829 5.305632 1.542393 5.178133 2.553309 3.013831 0.000000 2.380894 6.701146 2.495585 4.378485 3.745913 2.370008 3.943590 1.512687 5.779433 2.681083 4.957152 4.899740 6.656817 0.000000 4.533831 3.832052 6.859432 2.895485 2.508984 3.831625 4.398935 5.033463 2.551814 5.313262 1.362732 3.288237 1.515984 6.178255 0.000000 1.430596 7.270033 1.242171 4.818282 3.728776 2.369609 4.820109 2.409917 6.117210 3.849079 4.562707 5.337964 6.701173 1.509607 5.902309 0.000000 2.909046 5.871403 4.965552 3.966066 2.634191 3.081112 5.208293 4.546852 4.436397 5.460888 1.516713 4.334739 3.940500 5.143535 2.505614 4.315484 0.000000 3.662305 7.645649 3.059880 5.451645 5.027388 3.656337 4.762746 2.611187 6.882678 3.292707 6.275724 5.840461 7.858550 1.354104 7.468407 2.518583 6.458631 0.000000 2.815706 4.016733 4.923234 2.189849 1.114807 2.128716 2.771188 2.659458 2.689517 3.322888 2.143499 3.539331 3.349900 3.879087 2.980444 3.858589 3.087782 5.154673 0.000000 2.097705 5.266712 3.858168 2.767514 2.189532 1.106867 3.307503 2.201427 4.215043 2.803118 2.950842 2.721011 4.649632 2.731746 4.045239 2.773816 3.313195 3.823385 3.070163 0.000000 5.369215 2.605899 7.052963 2.181220 3.544051 3.923182 1.104449 3.464607 2.808904 2.200657 4.761470 2.712433 4.218021 4.831531 4.970212 5.818580 6.092998 5.481742 3.783649 4.112558 0.000000 4.567879 3.058099 6.234216 2.187192 2.870699 3.375848 1.110284 2.770127 2.670724 2.177255 4.238931 3.494219 4.146440 4.217676 4.649240 5.044576 5.471311 5.048857 2.593396 4.025937 1.769204 0.000000 2.668725 5.193936 3.868775 3.207320 2.647027 2.136830 2.658491 1.114905 4.264131 2.145995 4.073016 4.327111 5.328279 2.117433 5.097897 2.768490 4.685802 3.155556 2.284704 3.076089 3.694011 2.468044 0.000000 5.101774 2.034139 7.239427 2.175552 2.673292 4.045718 2.757363 4.331329 1.106313 4.147414 3.201908 3.498070 2.183350 5.798959 2.968688 6.105375 4.618155 6.917883 2.376818 4.662073 3.178726 2.421332 3.998949 0.000000 4.569175 5.005751 5.476048 3.554177 4.042576 3.513328 2.187708 2.186203 4.718446 1.106640 5.554487 4.168444 6.068385 3.005441 6.308240 4.375418 6.467723 3.235150 4.098456 3.831833 2.555072 2.462405 2.504503 4.771366 0.000000 4.100483 4.793419 5.262572 2.950589 3.528486 2.839373 2.212887 2.183565 4.398467 1.107052 4.835443 2.931361 5.473240 2.968362 5.582204 4.115550 5.695047 3.395540 4.062733 2.645354 2.535903 3.107570 3.080355 4.826201 1.776474 0.000000 4.580798 3.613194 6.686720 2.217318 2.793068 3.368478 3.519649 4.371124 2.890834 4.112841 2.742445 1.103427 2.755480 5.441290 2.732618 5.601875 3.800033 6.470740 3.818375 2.908556 3.771583 4.366703 4.967324 3.871649 5.162623 3.854777 0.000000 4.254410 4.031403 6.005474 2.219443 2.989164 2.872958 2.740304 3.368319 3.525301 2.793829 3.697784 1.103243 4.073908 4.319888 4.140020 4.867985 4.651588 5.113299 3.954765 2.240262 2.942638 3.805622 4.208770 4.359199 3.781141 2.222686 1.780311 0.000000 5.559507 2.703351 7.531392 2.194084 3.559451 4.104872 2.843647 4.525946 2.727793 3.665456 4.060981 1.107131 3.254974 5.753934 3.931569 6.342598 5.342534 6.577772 4.360332 3.767555 2.561833 3.777898 5.088727 3.752042 4.498249 3.365782 1.795495 1.768636 0.000000 6.280842 2.804582 8.601222 3.510010 3.852288 5.356175 4.707959 6.163101 2.174314 6.052210 3.331797 4.082913 1.107345 7.538932 2.170074 7.548472 4.596225 8.756208 3.959264 5.680466 4.938702 4.717541 6.033486 2.415380 6.862712 6.444574 3.843801 5.155474 4.203248 0.000000 6.069017 2.626700 8.377149 2.989294 3.681825 4.950203 4.338643 5.852132 2.178394 5.543612 3.211485 2.859470 1.114752 7.172902 2.154737 7.280766 4.512080 8.310323 4.246386 4.932558 4.413637 4.758688 6.044776 3.075068 6.456648 5.636942 2.443937 3.933167 2.846460 1.768820 0.000000 5.221983 4.703799 7.484545 3.978218 3.509870 4.722243 5.494771 6.023224 3.542294 6.377373 2.123217 4.192440 2.231888 7.071908 1.098952 6.634639 2.691949 8.378284 3.938503 4.860056 6.037197 5.736145 6.088222 3.916814 7.388143 6.596941 3.446581 5.016108 4.781592 2.533630 2.621537 0.000000 2.614019 6.365906 4.464433 4.423582 2.900232 3.195759 5.456353 4.477914 4.893524 5.607348 2.178766 5.062720 4.591463 4.937515 3.243084 3.950112 1.105375 6.255528 2.991224 3.697092 6.441893 5.539295 4.416815 4.838490 6.514431 5.995031 4.695973 5.325273 6.089925 5.134242 5.324767 3.474911 0.000000 3.980635 6.342584 5.920242 4.734846 3.562292 4.157357 6.096664 5.633274 4.951237 6.475411 2.168505 4.979886 4.125148 6.240261 2.609327 5.364471 1.104172 7.546957 3.982075 4.295647 6.909338 6.352306 5.750857 5.164212 7.499696 6.672122 4.264145 5.401474 5.901340 4.624499 4.608684 2.320493 1.796170 0.000000 2.593768 6.364227 4.445288 4.218949 2.961686 2.893874 5.373285 4.411973 4.992939 5.358183 2.185405 4.303058 4.606765 4.769363 3.254200 3.870274 1.105513 6.002809 3.622411 2.823676 6.244048 5.798315 4.776859 5.308506 6.384380 5.414872 3.754307 4.372355 5.364040 5.405054 5.007812 3.475620 1.758009 1.793139 0.000000 6.759927 0.991178 8.911684 2.883709 4.270686 5.373953 3.463407 5.700611 2.023437 4.871341 4.588167 2.930914 2.551521 7.149688 3.932182 7.698334 6.075873 8.074276 4.644361 5.431627 3.019907 3.837256 5.848957 2.853075 5.506507 5.012603 3.314573 3.895323 2.289435 2.952328 2.254357 4.697273 6.714728 6.460314 6.486893 0.000000 4.517567 7.539254 4.150062 5.570981 5.443987 4.208316 4.624121 2.936425 6.973765 3.106515 6.808196 5.927210 8.091932 2.145373 7.898346 3.524137 7.188255 1.095646 5.561886 4.337558 5.165387 4.917333 3.460868 7.026482 2.735554 3.162896 6.697095 5.178642 6.508063 8.981621 8.490263 8.872000 7.055379 8.281194 6.781689 7.964645 0.000000 4.096934 8.688653 2.823105 6.422066 5.854768 4.410432 5.830065 3.573288 7.863225 4.370871 6.981735 6.749758 8.754390 2.128017 8.237705 2.747818 6.957390 1.095979 5.983990 4.510844 6.565181 6.106244 4.059861 7.891591 4.322168 4.398351 7.289964 5.978416 7.532010 9.658603 9.208603 9.083293 6.685338 8.017336 6.408110 9.100537 1.877328 0.000000 0.7506432 0.3101902 0.2352717 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10233 LenP2D= 33996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.43D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.765409317953 -807.904070708237 -0.138661390284 -808.019568599608 -0.115497891371 -807.176936397800 0.842632201808 -808.082770387455 -0.905833989656 -808.160839454574 -0.078069067119 -808.166968343512 -0.006128888937 -808.167571609362 -0.000603265850 -808.167650629637 -0.000079020275 -808.167664399544 -0.000013769907 -808.167890754060 -0.000226354516 -808.167891111913 -0.000000357853 -808.167891153124 -0.000000041211 -808.167891542523 -0.000000389398 -808.167891598491 -0.000000055968 -808.167891599890 -0.000000001399 -808.167891600164 -0.000000000274 -808.167891600175 -0.000000000011 -808.167891600172 0.000000000004 -808.167891600 19 8.049902109214e+02 -4.737234141136e+03 1.697511242926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.71067254e-01 1.22422680e+00 -5.94989298e-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 8 8 8 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 0.006226485 -0.006081492 0.004685874 0.015585578 0.024335951 0.008758695 -0.065688005 -0.034205648 0.004947372 0.000659957 -0.000991562 0.013173724 0.000819048 0.003980437 0.001070293 0.002119035 0.003411664 0.008586427 0.005059138 0.008818061 0.000748851 0.004344531 0.001689571 -0.003749686 -0.003851450 -0.004836128 0.001959293 -0.003466587 0.007629380 0.000832641 -0.007167509 -0.004993896 -0.000552997 0.000129639 -0.006194972 -0.003739919 0.005755140 0.000096673 0.005347314 0.018944963 -0.017302036 0.003288194 0.013978321 -0.001293994 0.000922119 0.036143705 0.028851265 -0.003980385 -0.008212970 -0.013347133 0.002710601 -0.023239020 0.015450950 -0.004171397 -0.002921968 0.003722696 -0.006618940 0.001572959 0.006175770 0.003914023 -0.000408468 -0.001381445 0.000067569 -0.001046706 -0.001793434 0.001645292 0.003177196 -0.003992692 -0.008593378 -0.005087648 -0.004748452 -0.005740130 0.000837285 0.001106887 0.001047964 -0.001283559 -0.001562446 -0.000894898 0.001340581 -0.003607659 -0.001424008 -0.002460979 0.002904288 -0.002906175 0.002784873 0.006219965 -0.002486285 0.000172484 0.001571572 -0.001445624 -0.000088770 0.001624277 -0.000938394 -0.001228114 -0.007975556 -0.001789007 0.000967002 -0.000395616 -0.001520190 0.006387235 -0.003101904 -0.001266306 -0.003479656 -0.000206291 -0.003274800 0.002798206 -0.001694908 -0.008314046 0.005292557 0.009078407 0.000734019 -0.005464509 -0.006960544 -0.001033699 0.065688005 0.010325129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.183982613062 -808.184007675041 -0.000025061979 -808.184006738276 0.000000936766 -808.184007931452 -0.000001193176 -808.184007944859 -0.000000013408 -808.184007965481 -0.000000020621 -808.184007966799 -0.000000001318 -808.184007966883 -0.000000000084 -808.184007966900 -0.000000000017 -808.184007967 9 8.041480855695e+02 -4.699413780902e+03 1.679127152990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 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 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 -18.801658 -18.765068 -18.762048 -10.027036 -9.969603 -9.956543 -9.938727 -9.929586 -9.928462 -9.924781 -9.921660 -9.913718 -9.913146 -9.909044 -9.902234 -9.899191 -9.894937 -9.881488 -1.000601 -0.938749 -0.933422 -0.794433 -0.763295 -0.727683 -0.707998 -0.683700 -0.669978 -0.634318 -0.614840 -0.604510 -0.574912 -0.556776 -0.533953 -0.509768 -0.495019 -0.473363 -0.458087 -0.439597 -0.436231 -0.427068 -0.414664 -0.408929 -0.400332 -0.399287 -0.380835 -0.378373 -0.364187 -0.362915 -0.361929 -0.357093 -0.349684 -0.340986 -0.335913 -0.328957 -0.325315 -0.316077 -0.315905 -0.307233 -0.298709 -0.290607 -0.278765 -0.264679 -0.252739 -0.249086 -0.227434 -0.222028 -0.208551 -0.092231 -0.020771 0.012063 0.028632 0.042865 0.070357 0.077796 0.084827 0.086019 0.095292 0.096206 0.099331 0.105722 0.123105 0.125496 0.131626 0.133724 0.136542 0.139422 0.142183 0.152303 0.155718 0.162071 0.169914 0.174275 0.178200 0.181508 0.182324 0.189337 0.192495 0.203474 0.208417 0.211168 0.214456 0.224210 0.232447 0.246590 0.249782 0.255586 0.265579 0.268961 0.274192 0.279766 0.286511 0.287738 0.293303 0.306870 0.321560 0.323042 0.338113 0.343160 0.347358 0.353832 0.366626 0.372007 0.381713 0.382443 0.389748 0.397859 0.407111 0.417588 0.419684 0.430886 0.435134 0.443633 0.451742 0.463370 0.483383 0.484918 0.495405 0.509382 0.511361 0.519003 0.524801 0.545226 0.548226 0.551038 0.571541 0.583581 0.593950 0.606639 0.612963 0.648769 0.655853 0.685785 0.718229 0.743741 0.764377 0.781963 0.806787 0.818771 0.844270 0.848927 0.861134 0.864870 0.880867 0.885441 0.909022 0.918584 0.932257 0.953418 0.974336 0.979137 0.989599 1.005240 1.011279 1.024565 1.040650 1.055500 1.067730 1.084938 1.096261 1.106201 1.108185 1.119745 1.131061 1.150372 1.165701 1.172202 1.195202 1.209915 1.221684 1.242419 1.252793 1.280404 1.318582 1.340651 1.396275 1.430232 1.484599 1.515620 1.524188 1.681649 1.747368 1.825051 22.354055 22.448787 22.522189 22.535283 22.573902 22.597106 22.614155 22.644551 22.653698 22.665603 22.678100 22.700616 22.713105 22.718831 22.745565 41.525847 41.532767 41.569045 29.115485 29.118059 29.116862 15.955845 15.957536 15.959332 15.953603 15.955178 15.959363 15.956399 15.954866 15.956149 15.957223 15.956210 15.956953 15.955407 15.955549 15.955571 2.451978 2.703541 2.505530 1.429880 1.527128 1.499374 1.581293 1.501314 1.539325 1.389051 1.529689 1.578310 1.469073 1.618613 1.397427 1.308471 1.586567 1.377148 1.321821 1.254761 1.110654 1.191004 1.296894 1.294105 1.462273 1.201483 1.768625 1.348365 1.238301 1.374036 1.343896 1.189877 1.363458 1.325890 1.323585 1.277768 1.280678 1.348327 1.374414 1.828442 1.471087 1.463594 1.844177 1.783453 1.702348 1.863930 2.309876 2.244611 1.183005 1.761095 1.386958 1.967597 1.671008 1.867853 1.253971 1.332419 1.262330 1.297914 1.362201 1.179903 1.148446 1.475486 1.464801 1.246552 1.497134 1.485745 1.249947 1.255384 1.296223 1.443290 1.384999 1.316588 1.127629 1.230964 1.365032 1.365984 1.429069 1.388399 1.334789 1.755389 1.509573 1.448287 1.508736 1.528590 1.539197 1.594456 1.667986 1.601074 1.586464 1.430404 1.740281 1.548031 1.804367 1.469367 1.585253 1.958999 1.713937 1.865945 1.887917 1.844457 1.602517 1.760187 1.689827 1.817299 2.163224 1.963399 1.987869 2.150592 1.780367 2.129487 2.049118 1.946551 1.659865 2.231718 1.684768 1.841353 2.613249 2.709157 1.963724 1.983993 2.047185 2.037751 1.978441 2.059813 2.402245 2.220416 1.767192 2.394657 2.196226 2.046469 2.495188 2.482666 2.303260 2.426936 2.096618 2.062082 2.408216 2.556829 2.534724 2.691740 2.741816 2.817458 2.564929 2.733769 2.721886 2.869492 2.777698 2.998547 2.962924 2.790896 2.951595 2.836614 3.021804 2.910723 3.023509 3.069968 3.112705 2.928218 2.792239 2.820428 3.007573 2.642471 2.675603 2.686088 2.669650 2.691205 2.887288 2.741229 2.757523 2.854960 2.664780 2.757146 2.772338 2.877256 2.935191 2.940608 2.908963 2.965200 3.227787 3.404288 3.118834 5.037779 4.867969 5.239632 57.411492 57.412874 57.399231 57.400033 57.410352 57.411168 57.407124 57.399775 57.391904 57.396882 57.389054 57.384299 57.394723 57.398964 57.388736 105.846935 105.846072 105.839547 8.041480855695D+02 PT3668.400S 2017-10-25T20:52:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O 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 -0.244401 -0.420292 -0.157465 0.372777 -0.299160 -0.152343 -0.511815 -0.154061 -0.201536 -0.486114 0.421518 -0.829696 -0.494563 0.308215 -0.429484 0.051990 -0.835088 -0.722618 0.247974 0.272382 0.231467 0.220513 0.244756 0.255398 0.211252 0.221559 0.261718 0.232343 0.196774 0.230779 0.204787 0.229438 0.264254 0.220079 0.222640 0.322539 0.233080 0.260404 0.00000 -9.95654 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0.38244 0.38975 0.39786 0.40711 0.41759 0.41968 0.43089 0.43513 0.44363 0.45174 0.46337 0.48338 0.48492 0.49540 0.50938 0.51136 0.51900 0.52480 0.54523 0.54823 0.55104 0.57154 0.58358 0.59395 0.60664 0.61296 0.64877 0.65585 0.68578 0.71823 0.74374 0.76438 0.78196 0.80679 0.81877 0.84427 0.84893 0.86113 0.86487 0.88087 0.88544 0.90902 0.91858 0.93226 0.95342 0.97434 0.97914 0.98960 1.00524 1.01128 1.02457 1.04065 1.05550 1.06773 1.08494 1.09626 1.10620 1.10818 1.11975 1.13106 1.15037 1.16570 1.17220 1.19520 1.20992 1.22168 1.24242 1.25279 1.28040 1.31858 1.34065 1.39627 1.43023 1.48460 1.51562 1.52419 1.68165 1.74737 1.82505 22.35406 22.44879 22.52219 22.53528 22.57390 22.59711 22.61415 22.64455 22.65370 22.66560 22.67810 22.70062 22.71310 22.71883 22.74556 41.52585 41.53277 41.56905 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 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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 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 1.13248 0.85914 0.95476 0.92970 0.97941 1.16465 1.24189 0.18179 0.36436 0.43637 1.13236 0.85943 0.94683 0.91384 1.18038 1.14017 1.11297 0.40480 0.41811 0.32545 1.13254 0.85912 0.98099 0.84638 1.11689 1.24286 1.01207 0.27371 0.36772 0.36175 1.17440 0.81393 0.71946 0.53173 0.85733 0.84660 0.85425 -0.03846 -0.01388 -0.15728 1.17431 0.81391 0.71850 0.65434 0.85740 0.86866 0.90452 0.06399 0.04820 0.16072 1.17447 0.81387 0.73921 0.60346 0.83014 0.77285 0.93434 0.02250 0.04385 0.22665 1.17429 0.81413 0.71977 0.66461 0.86339 0.88917 0.90540 0.09013 0.17044 0.21932 1.17426 0.81396 0.72279 0.58742 0.86336 0.88022 0.90635 -0.02098 0.04788 0.15036 1.17448 0.81394 0.73808 0.59285 0.82924 0.76157 0.93887 0.04350 0.04026 0.27643 1.17426 0.81418 0.71916 0.65208 0.86538 0.88482 0.91703 0.10355 0.14147 0.21016 1.17445 0.81394 0.75363 0.39545 0.92077 0.87196 0.75937 -0.11170 -0.14252 0.17029 1.17421 0.81422 0.71806 0.74306 0.91756 0.93095 0.86916 0.26057 0.24673 0.15411 1.17426 0.81415 0.72357 0.65580 0.89955 0.86973 0.91165 0.19311 0.09514 0.17532 1.17441 0.81389 0.75471 0.40858 0.91828 0.88612 0.77809 -0.12249 -0.09747 0.19985 1.17439 0.81408 0.74180 0.56477 0.91503 0.89578 0.78842 0.08843 0.15059 0.26945 1.17463 0.81382 0.79904 0.27847 0.81012 0.89984 0.73104 0.07773 0.17321 0.16764 1.17419 0.81427 0.72331 0.74861 0.92886 0.87671 0.92709 0.19872 0.16776 0.25281 1.17441 0.81409 0.75069 0.68039 0.94237 0.94619 0.72385 0.19325 0.22704 0.24497 0.50952 0.26457 0.51816 0.21835 0.51216 0.24655 0.51351 0.27392 0.50817 0.25244 0.51937 0.22774 0.51302 0.27632 0.51335 0.26736 0.51000 0.23745 0.51424 0.25898 0.51116 0.28328 0.51032 0.25327 0.50953 0.28865 0.51566 0.26737 0.50656 0.24803 0.51162 0.27661 0.50834 0.25768 0.49004 0.18257 0.51176 0.25839 0.50769 0.23335 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 O O O 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 -0.244562 -0.434344 -0.194042 0.411919 -0.264532 -0.161339 -0.510654 -0.125630 -0.209239 -0.482093 0.394364 -0.828634 -0.512282 0.286036 -0.402754 0.074455 -0.812334 -0.697260 0.225907 0.263482 0.241294 0.212562 0.239389 0.252882 0.210661 0.219291 0.252555 0.226779 0.205564 0.236415 0.201821 0.216974 0.245412 0.211766 0.233982 0.327386 0.229847 0.258958 0.00000 1.22914602e+00 1.13616796e+00 -6.39469439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1242 2.8879 -1.6254 4.5543 -120.3802 -111.2368 -106.5954 -18.5218 -4.1382 -2.3569 -7.6427 1.5007 6.1420 -18.5218 -4.1382 -2.3569 56.9728 -2.4626 15.6691 -4.5502 36.2905 -32.9436 -7.0276 -2.1984 -6.5855 -14.9998 -4204.3951 -1703.2864 -354.9478 -263.0812 -62.0177 -71.6062 -12.2683 6.4753 -1.4078 -1021.9158 -744.0385 -357.7773 -61.0143 -30.7239 21.0565 0 -808.184008 7.82E-9 2.558E-5 -5.6821769,1.1157202,4.5664568,-13.7705002,-3.0766133,-1.7523029 C01 [X(C15H20O3)] 1.229146 1.136168 -0.6394694 @ 0.000027213 -0.000032170 0.000007958 0.000012385 0.000032819 0.000001004 0.000004052 -0.000027626 0.000009628 0.000039823 -0.000013927 -0.000023572 0.000002011 0.000005157 0.000031311 0.000022562 -0.000042895 0.000013152 0.000004127 -0.000011935 -0.000001821 0.000010893 0.000025419 -0.000027166 -0.000073552 -0.000057460 -0.000025630 -0.000001562 -0.000002284 -0.000025272 -0.000024469 0.000042328 0.000010911 0.000003687 0.000031906 -0.000004712 0.000012304 -0.000003270 0.000008507 0.000001253 -0.000050841 0.000016838 -0.000002760 0.000018500 -0.000005778 -0.000004264 0.000093539 -0.000035484 -0.000007529 -0.000047044 0.000096783 -0.000079604 0.000066176 -0.000020682 -0.000004116 0.000010961 -0.000000066 -0.000013249 0.000004291 -0.000012582 -0.000004747 0.000005079 -0.000003035 -0.000003203 0.000005248 -0.000004399 -0.000005159 0.000005763 0.000008136 0.000019165 0.000014844 0.000017333 -0.000001591 0.000001305 -0.000003705 -0.000000299 -0.000001652 0.000001486 -0.000014966 0.000010214 -0.000004460 0.000012809 -0.000035502 -0.000002774 -0.000010103 -0.000011803 0.000026508 0.000004295 0.000023803 0.000000696 0.000006289 -0.000025013 0.000005588 0.000002977 0.000004539 0.000014012 0.000004012 0.000025462 -0.000028550 -0.000006953 0.000014668 -0.000006632 0.000014062 -0.000004033 -0.000030916 -0.000002303 -0.000001671 0.000007467 0.000027224 -0.000033365 -0.000005892 0.000029287 -0.000039531 -0.000004190 228.1586999999999 AuxInfo=1/0/N:17,18,12,15,13,10,7,11,14,8,9,5,6,16,4,2,3,1/CRV:2.3,4.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s4;s7s8;s5;s4;s9;s8;s11s13;s1s3s14;s11;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s12;s12;s13;s13;s15;s17;s17;s17;s2;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000188297 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:17,18,12,15,13,10,7,11,14,8,9,5,6,16,4,2,3,1/CRV:2.3,4.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s4;s7s8;s5;s4;s9;s8;s11s13;s1s3s14;s11;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s12;s12;s13;s13;s15;s17;s17;s17;s2;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30656.inp" -scrdir="/scratch/" chk=000188297-Freq.chk nprocshared=4 mem=3GB #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 000188297 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 16 16 16 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000034 0.010293 0.002593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.583915e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1407.9545391971 220 512 220 67 67 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 38 38 38 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 0 228.1586999999999 AuxInfo=1/0/N:17,18,12,15,13,10,7,11,14,8,9,5,6,16,4,2,3,1/CRV:2.3,4.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s4;s7s8;s5;s4;s9;s8;s11s13;s1s3s14;s11;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s12;s12;s13;s13;s15;s17;s17;s17;s2;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.362380 0.000000 2.339010 8.484435 0.000000 3.915542 2.531036 6.030434 0.000000 2.579636 3.853153 4.850534 1.589496 0.000000 1.510934 5.016179 3.551402 2.508290 1.534051 0.000000 4.326547 2.923325 6.055572 1.562396 2.595494 2.929095 0.000000 2.387120 5.205296 3.620094 2.955289 2.537340 1.548892 2.489019 0.000000 5.076395 1.475686 7.290887 1.563436 2.506713 3.848984 2.544560 4.310668 0.000000 3.783106 4.441577 5.042100 2.611850 3.064619 2.547188 1.552207 1.532614 3.953219 0.000000 3.177749 4.354745 5.497916 2.590949 1.536447 2.630348 3.962252 3.961042 2.923863 4.536879 0.000000 4.490041 3.094828 6.507819 1.553851 2.609355 3.073617 2.544131 3.716413 2.551895 3.172504 3.136108 0.000000 5.455449 2.484699 7.784396 2.574200 2.994938 4.430794 3.932829 5.305632 1.542392 5.178133 2.553309 3.013830 0.000000 2.380894 6.701146 2.495585 4.378484 3.745912 2.370008 3.943590 1.512687 5.779433 2.681084 4.957151 4.899739 6.656816 0.000000 4.533831 3.832052 6.859432 2.895485 2.508984 3.831625 4.398935 5.033463 2.551814 5.313262 1.362732 3.288237 1.515984 6.178255 0.000000 1.430596 7.270033 1.242170 4.818282 3.728776 2.369609 4.820109 2.409918 6.117210 3.849080 4.562707 5.337964 6.701173 1.509608 5.902310 0.000000 2.909046 5.871403 4.965552 3.966065 2.634192 3.081112 5.208294 4.546852 4.436398 5.460889 1.516713 4.334739 3.940500 5.143535 2.505614 4.315484 0.000000 3.662306 7.645649 3.059880 5.451646 5.027388 3.656337 4.762746 2.611188 6.882678 3.292707 6.275724 5.840462 7.858550 1.354105 7.468408 2.518583 6.458632 0.000000 2.815706 4.016733 4.923234 2.189849 1.114808 2.128716 2.771188 2.659458 2.689518 3.322888 2.143500 3.539331 3.349900 3.879087 2.980445 3.858589 3.087783 5.154673 0.000000 2.097705 5.266713 3.858167 2.767515 2.189532 1.106867 3.307504 2.201428 4.215043 2.803119 2.950842 2.721011 4.649632 2.731746 4.045239 2.773816 3.313195 3.823385 3.070164 0.000000 5.369215 2.605899 7.052963 2.181220 3.544052 3.923182 1.104449 3.464608 2.808904 2.200656 4.761470 2.712433 4.218021 4.831531 4.970213 5.818581 6.092999 5.481742 3.783650 4.112558 0.000000 4.567878 3.058099 6.234216 2.187192 2.870699 3.375848 1.110284 2.770128 2.670723 2.177254 4.238930 3.494218 4.146439 4.217676 4.649239 5.044576 5.471311 5.048858 2.593396 4.025937 1.769204 0.000000 2.668724 5.193936 3.868775 3.207319 2.647027 2.136830 2.658491 1.114906 4.264131 2.145995 4.073016 4.327111 5.328279 2.117433 5.097897 2.768490 4.685802 3.155557 2.284704 3.076089 3.694011 2.468044 0.000000 5.101774 2.034139 7.239427 2.175552 2.673292 4.045718 2.757363 4.331329 1.106312 4.147414 3.201908 3.498069 2.183350 5.798959 2.968687 6.105374 4.618155 6.917883 2.376818 4.662073 3.178727 2.421331 3.998949 0.000000 4.569174 5.005751 5.476048 3.554177 4.042576 3.513328 2.187708 2.186203 4.718446 1.106639 5.554487 4.168444 6.068385 3.005441 6.308240 4.375418 6.467723 3.235150 4.098456 3.831833 2.555073 2.462406 2.504503 4.771366 0.000000 4.100482 4.793419 5.262572 2.950588 3.528485 2.839373 2.212887 2.183565 4.398467 1.107052 4.835442 2.931361 5.473239 2.968361 5.582204 4.115550 5.695047 3.395540 4.062732 2.645354 2.535903 3.107569 3.080355 4.826200 1.776474 0.000000 4.580797 3.613194 6.686719 2.217319 2.793068 3.368478 3.519650 4.371124 2.890834 4.112841 2.742445 1.103428 2.755480 5.441290 2.732619 5.601875 3.800033 6.470740 3.818375 2.908556 3.771584 4.366703 4.967324 3.871649 5.162623 3.854777 0.000000 4.254411 4.031403 6.005474 2.219443 2.989165 2.872958 2.740305 3.368320 3.525301 2.793829 3.697784 1.103243 4.073908 4.319889 4.140020 4.867986 4.651589 5.113300 3.954766 2.240263 2.942639 3.805622 4.208771 4.359199 3.781141 2.222686 1.780311 0.000000 5.559506 2.703351 7.531392 2.194084 3.559451 4.104872 2.843647 4.525946 2.727792 3.665456 4.060980 1.107131 3.254972 5.753934 3.931568 6.342598 5.342534 6.577773 4.360333 3.767555 2.561833 3.777897 5.088727 3.752042 4.498249 3.365782 1.795495 1.768636 0.000000 6.280842 2.804582 8.601222 3.510010 3.852288 5.356175 4.707960 6.163101 2.174314 6.052209 3.331797 4.082913 1.107346 7.538932 2.170074 7.548472 4.596226 8.756208 3.959265 5.680467 4.938702 4.717541 6.033486 2.415380 6.862712 6.444573 3.843802 5.155474 4.203248 0.000000 6.069017 2.626700 8.377149 2.989294 3.681825 4.950203 4.338643 5.852132 2.178393 5.543611 3.211485 2.859469 1.114752 7.172902 2.154737 7.280767 4.512080 8.310323 4.246386 4.932558 4.413637 4.758688 6.044775 3.075067 6.456648 5.636942 2.443937 3.933167 2.846459 1.768820 0.000000 5.221983 4.703800 7.484544 3.978218 3.509870 4.722243 5.494772 6.023224 3.542295 6.377373 2.123218 4.192440 2.231888 7.071908 1.098952 6.634639 2.691949 8.378285 3.938504 4.860057 6.037198 5.736145 6.088222 3.916814 7.388143 6.596941 3.446581 5.016109 4.781591 2.533631 2.621538 0.000000 2.614020 6.365906 4.464433 4.423581 2.900232 3.195759 5.456353 4.477914 4.893524 5.607348 2.178766 5.062720 4.591462 4.937516 3.243083 3.950113 1.105375 6.255528 2.991224 3.697092 6.441893 5.539295 4.416814 4.838490 6.514430 5.995031 4.695973 5.325274 6.089925 5.134242 5.324767 3.474910 0.000000 3.980635 6.342585 5.920241 4.734845 3.562292 4.157358 6.096665 5.633274 4.951237 6.475412 2.168505 4.979886 4.125148 6.240261 2.609327 5.364471 1.104172 7.546957 3.982075 4.295647 6.909338 6.352305 5.750857 5.164212 7.499696 6.672122 4.264145 5.401474 5.901340 4.624500 4.608684 2.320492 1.796170 0.000000 2.593768 6.364228 4.445288 4.218949 2.961686 2.893874 5.373285 4.411973 4.992938 5.358183 2.185405 4.303058 4.606765 4.769363 3.254200 3.870274 1.105512 6.002809 3.622411 2.823676 6.244049 5.798315 4.776859 5.308506 6.384379 5.414872 3.754307 4.372356 5.364040 5.405054 5.007812 3.475620 1.758009 1.793139 0.000000 6.759926 0.991178 8.911683 2.883709 4.270685 5.373952 3.463407 5.700611 2.023436 4.871341 4.588166 2.930913 2.551520 7.149688 3.932182 7.698334 6.075873 8.074276 4.644361 5.431627 3.019907 3.837255 5.848956 2.853075 5.506507 5.012602 3.314573 3.895322 2.289435 2.952327 2.254356 4.697273 6.714727 6.460313 6.486893 0.000000 4.517567 7.539254 4.150062 5.570981 5.443987 4.208316 4.624121 2.936425 6.973765 3.106515 6.808195 5.927209 8.091932 2.145373 7.898346 3.524137 7.188255 1.095647 5.561885 4.337558 5.165387 4.917333 3.460869 7.026482 2.735553 3.162896 6.697094 5.178642 6.508062 8.981621 8.490263 8.871999 7.055379 8.281194 6.781689 7.964645 0.000000 4.096934 8.688652 2.823105 6.422066 5.854767 4.410432 5.830064 3.573288 7.863225 4.370872 6.981735 6.749758 8.754389 2.128017 8.237705 2.747817 6.957390 1.095978 5.983989 4.510844 6.565181 6.106244 4.059862 7.891591 4.322168 4.398351 7.289964 5.978417 7.532009 9.658603 9.208602 9.083292 6.685338 8.017336 6.408110 9.100536 1.877328 0.000000 C15H20O3 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 0 228.1586999999999 AuxInfo=1/0/N:17,18,12,15,13,10,7,11,14,8,9,5,6,16,4,2,3,1/CRV:2.3,4.3,8.3,9.3,14.3,17.1/rA:38OOO1CCCCCCCC3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s4;s7s8;s5;s4;s9;s8;s11s13;s1s3s14;s11;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s12;s12;s13;s13;s15;s17;s17;s17;s2;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7506432 0.3101902 0.2352717 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= 11026 NPrTT= 55716 LenC2= 10233 LenP2D= 33996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.43D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.798709407014 -807.924373245488 -0.125663838474 -807.984591704545 -0.060218459057 -807.380738887212 0.603852817334 -808.133049960041 -0.752311072830 -808.178547000109 -0.045497040068 -808.183244701532 -0.004697701423 -808.183490945802 -0.000246244270 -808.183541149696 -0.000050203894 -808.183545405828 -0.000004256132 -808.184001807039 -0.000456401211 -808.184002489344 -0.000000682305 -808.184002122423 0.000000366921 -808.184002844414 -0.000000721991 -808.184002898556 -0.000000054142 -808.184002901216 -0.000000002660 -808.184002901669 -0.000000000452 -808.184002901705 -0.000000000036 -808.184002901736 -0.000000000031 -808.184002902 19 8.041481211320e+02 -4.699413859406e+03 1.679127196175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908140. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.00D+02 8.72D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.08D+02 2.52D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.76D-01 5.00D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.06D-04 8.80D-04. 62 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.21D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.67D-12 9.49D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 8.87D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.873 6.467 166.248 -0.363 -2.018 111.995 360.168 8.302 283.253 -0.819 -7.947 203.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3243.400S 2017-10-25T21:06:07.000+02:00 -18.80166 -18.76507 -18.76205 -10.02704 -9.96960 -9.95654 -9.93873 -9.92959 -9.92846 -9.92478 -9.92166 -9.91372 -9.91314 -9.90905 -9.90223 -9.89920 -9.89494 -9.88149 -1.00060 -0.93875 -0.93342 -0.79443 -0.76330 -0.72768 -0.70800 -0.68370 -0.66998 -0.63432 -0.61484 -0.60451 -0.57491 -0.55678 -0.53395 -0.50977 -0.49502 -0.47336 -0.45809 -0.43960 -0.43623 -0.42707 -0.41466 -0.40893 -0.40033 -0.39929 -0.38083 -0.37837 -0.36419 -0.36291 -0.36193 -0.35709 -0.34968 -0.34099 -0.33591 -0.32896 -0.32531 -0.31608 -0.31590 -0.30723 -0.29871 -0.29061 -0.27876 -0.26468 -0.25274 -0.24909 -0.22743 -0.22203 -0.20855 -0.09223 -0.02077 0.01206 0.02863 0.04287 0.07036 0.07779 0.08483 0.08602 0.09529 0.09621 0.09933 0.10572 0.12311 0.12549 0.13162 0.13372 0.13654 0.13942 0.14218 0.15230 0.15572 0.16207 0.16991 0.17427 0.17820 0.18151 0.18232 0.18934 0.19250 0.20347 0.20842 0.21117 0.21446 0.22421 0.23245 0.24659 0.24978 0.25558 0.26558 0.26896 0.27419 0.27977 0.28651 0.28774 0.29330 0.30687 0.32156 0.32304 0.33811 0.34316 0.34736 0.35383 0.36662 0.37201 0.38172 0.38244 0.38975 0.39786 0.40711 0.41759 0.41968 0.43089 0.43514 0.44364 0.45174 0.46337 0.48338 0.48492 0.49541 0.50938 0.51136 0.51900 0.52480 0.54522 0.54823 0.55104 0.57154 0.58358 0.59395 0.60664 0.61296 0.64877 0.65586 0.68579 0.71823 0.74374 0.76438 0.78197 0.80679 0.81878 0.84427 0.84893 0.86113 0.86487 0.88087 0.88544 0.90902 0.91858 0.93226 0.95342 0.97434 0.97914 0.98960 1.00524 1.01128 1.02457 1.04065 1.05550 1.06773 1.08494 1.09626 1.10620 1.10818 1.11975 1.13106 1.15037 1.16570 1.17220 1.19520 1.20992 1.22168 1.24242 1.25279 1.28041 1.31859 1.34065 1.39627 1.43023 1.48460 1.51562 1.52419 1.68164 1.74737 1.82506 22.35406 22.44879 22.52219 22.53528 22.57390 22.59711 22.61415 22.64455 22.65370 22.66560 22.67810 22.70062 22.71311 22.71883 22.74556 41.52585 41.53277 41.56905 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 O O O 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 -0.244575 -0.434353 -0.194039 0.412067 -0.264548 -0.161318 -0.510671 -0.125612 -0.209273 -0.482134 0.394342 -0.828683 -0.512289 0.286034 -0.402765 0.074453 -0.812345 -0.697244 0.225902 0.263475 0.241290 0.212554 0.239379 0.252885 0.210666 0.219303 0.252561 0.226786 0.205568 0.236425 0.201831 0.216979 0.245414 0.211771 0.233981 0.327386 0.229843 0.258956 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 O O O C C C C C C C C C C C C C C C -0.244575 -0.106967 -0.194039 0.412067 -0.038646 0.102157 -0.056827 0.113767 0.043612 -0.052165 0.394342 -0.143768 -0.074032 0.286034 -0.185786 0.074453 -0.121180 -0.208446 0.00000 1.24635610e+00 -1.11271903e+00 6.47261588e-01 2.14873113e+02 6.46657693e+00 1.66247580e+02 -3.63198908e-01 -2.01844607e+00 1.11994675e+02 -7.9456 0.0006 0.0007 0.0008 4.4522 14.4878 51.5955 70.8921 101.1053 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.5385 70.8568 101.0629 132.3519 145.5636 183.8564 209.5411 216.3172 240.4453 246.3798 251.8064 265.7709 284.9655 288.9006 299.3207 304.6129 336.3727 364.3442 382.7780 402.4795 411.9485 443.4787 471.9541 486.4981 532.3041 568.3859 589.7562 618.2187 636.5840 663.2896 688.1408 726.8060 776.4026 787.7419 799.7279 834.6630 840.1195 870.3016 878.7768 915.4595 929.1247 952.7090 967.4064 976.8199 980.2702 998.0444 1001.4842 1025.8873 1034.0852 1045.2516 1061.1201 1088.8936 1096.3523 1122.8195 1127.1249 1133.9323 1157.4037 1164.9858 1189.1749 1209.6166 1219.0036 1237.6113 1240.5334 1251.3267 1275.1756 1292.9792 1300.5707 1319.8985 1324.5544 1327.9745 1338.0300 1348.7505 1356.0095 1369.6821 1379.9749 1390.6385 1406.1323 1420.9617 1453.8475 1457.1087 1462.6735 1466.5975 1473.7126 1487.3352 1500.9518 1680.3189 1683.8249 1692.4395 2916.9040 2917.7137 2921.7093 2969.2204 2979.7274 2981.6384 2990.7950 3005.4469 3007.4502 3025.6628 3044.4310 3057.8168 3059.0322 3066.7362 3083.3129 3091.0727 3097.2095 3104.1238 3205.8776 3549.6733 4.0752 3.9573 4.2772 5.1895 5.1730 2.0498 1.9880 1.2440 4.6068 3.4969 1.4688 2.3617 2.4613 1.8890 1.6612 3.1281 2.4678 3.0963 3.7518 3.9915 3.3790 3.1133 3.2374 4.3600 3.1273 2.6951 3.4070 3.2824 3.3672 3.9055 2.9722 2.5913 3.7099 2.2499 1.6539 1.9829 2.1025 2.2393 2.6972 2.6263 2.3753 1.9143 1.9796 2.5100 1.4818 2.0542 2.1430 2.8769 2.7381 1.6363 1.7571 2.2421 1.9637 2.3611 1.8469 1.9188 1.4895 1.7292 2.1358 1.7037 1.6082 1.6629 1.7119 1.7664 1.6010 1.2652 1.3192 1.4980 1.6397 1.4470 1.5915 1.4342 1.8967 1.3177 1.2476 1.2098 1.2206 1.1816 1.0820 1.0463 1.0848 1.0658 1.0894 1.0636 1.0500 6.9634 7.3450 10.8724 1.0794 1.0714 1.0788 1.0665 1.0362 1.0391 1.0606 1.0854 1.0858 1.0890 1.0999 1.0968 1.0961 1.0941 1.1010 1.0990 1.0617 1.0907 1.1154 1.0657 0.0064 0.0117 0.0257 0.0536 0.0646 0.0408 0.0514 0.0343 0.1569 0.1251 0.0549 0.0983 0.1178 0.0929 0.0877 0.1710 0.1645 0.2422 0.3239 0.3810 0.3378 0.3608 0.4249 0.6080 0.5221 0.5130 0.6982 0.7391 0.8039 1.0124 0.8292 0.8065 1.3176 0.8226 0.6232 0.8139 0.8743 0.9993 1.2272 1.2968 1.2081 1.0237 1.0915 1.4111 0.8390 1.2056 1.2664 1.7839 1.7251 1.0533 1.1656 1.5663 1.3907 1.7538 1.3824 1.4536 1.1756 1.3827 1.7795 1.4687 1.4080 1.5007 1.5522 1.6296 1.5338 1.2462 1.3147 1.5376 1.6949 1.5034 1.6788 1.5372 2.0548 1.4565 1.3998 1.3785 1.4219 1.4057 1.3475 1.3089 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