Gaussian 09 GINC-KIMIK2076 CBGUSER 000222143 EM64L-G09RevD.01 1-Dec-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 272.16819999999984 0 1 AuxInfo=1/0/N:21,20,12,13,14,17,18,11,10,19,9,8,16,6,7,15,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;;s7s9;s6;s9s11;s8;s8;s1s4s8;s3;s13s16;s14s16;s5s9;s2;s3;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20829.inp" -scrdir="/scratch/" chk=000222143.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 000222143 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 16 16 17 18 19 20 20 20 21 21 21 6 15 7 20 16 21 15 19 7 11 10 13 14 15 10 12 19 22 12 23 24 17 25 18 26 17 18 27 28 29 30 31 32 33 34 35 1.397 1.4068 1.3722 1.4498 1.3664 1.4514 1.204 1.2118 1.413 1.4006 1.4085 1.4063 1.4115 1.469 1.3957 1.405 1.4936 1.0952 1.3934 1.0919 1.0893 1.3929 1.0953 1.3849 1.095 1.4048 1.4153 1.0855 1.0889 1.1027 1.0953 1.0932 1.0969 1.0938 1.0937 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 16 1 1 7 2 2 6 13 13 14 10 10 12 7 7 9 6 6 12 9 9 11 8 8 17 8 8 18 1 1 4 3 3 17 13 13 16 14 14 16 5 5 9 2 2 2 30 30 31 3 3 3 33 33 34 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 20 21 7 11 11 6 10 10 14 15 15 12 19 19 9 22 22 12 23 23 11 24 24 17 25 25 18 26 26 4 8 8 17 18 18 16 27 27 16 28 28 9 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.7386 118.1689 118.376 117.3733 121.6116 120.8876 128.4076 112.6162 118.9497 120.1251 118.0803 121.7887 120.6416 119.4994 119.8582 119.8857 119.5669 120.5466 119.5709 119.6312 120.7917 120.0506 120.4058 119.5435 120.5231 119.3996 120.0772 120.2709 119.3086 120.4195 121.5019 108.7463 129.7479 125.5527 112.6417 121.8056 118.5031 119.9794 121.5173 118.7692 121.8836 119.3467 122.8665 121.5106 115.6229 109.9739 110.3558 101.545 111.3075 111.666 111.5931 110.2963 110.2956 101.5754 112.1951 110.9883 111.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 20 20 7 7 7 21 21 16 16 16 1 1 11 11 1 1 7 7 2 2 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 19 19 10 10 19 19 10 10 12 12 6 6 23 23 8 8 25 25 8 8 26 26 3 3 18 18 3 3 17 17 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 6 6 15 15 7 7 20 20 20 16 16 21 21 21 7 7 7 7 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 19 19 19 19 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 7 11 4 8 6 10 30 31 32 17 18 33 34 35 2 10 2 10 12 23 12 23 9 22 9 22 17 25 17 25 18 26 18 26 1 4 1 4 7 22 7 22 11 24 11 24 5 29 5 29 9 24 9 24 16 27 16 27 16 28 16 28 13 27 13 27 14 28 14 28 139.7974 -44.2746 -2.7609 177.8858 -11.2223 170.6945 64.7799 -58.3973 -176.8491 0.3669 -179.6006 62.0939 -62.3922 179.8409 -3.4386 174.5393 -179.3978 -1.4199 -174.7365 6.1596 1.0496 -178.0543 179.1009 -1.2181 0.8173 -179.5017 0.6501 -179.3186 179.7832 -0.1855 -0.5376 179.1084 -179.6377 0.0082 164.4774 -14.8054 -16.4047 164.3125 0.1383 -179.5396 179.7981 0.1202 -0.5214 179.4058 179.82 -0.2529 0.9088 -179.104 -179.4286 0.5585 -0.0719 -179.9997 179.0213 -0.9065 -0.3393 179.8424 179.6292 -0.1891 0.1218 179.8558 -179.5202 0.2138 179.9542 -0.2304 -0.0811 179.7343 -179.8415 0.4176 0.1896 -179.5513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9832 LenP2D= 31521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.64D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00363 0.00742 0.00850 0.01005 0.01106 0.01692 0.01724 0.01736 0.01954 0.01981 0.02008 0.02031 0.02053 0.02065 0.02068 0.02089 0.02099 0.02105 0.02111 0.02116 0.02124 0.02137 0.02161 0.02187 0.02419 0.06140 0.06630 0.09955 0.09991 0.10621 0.10705 0.15497 0.15709 0.15973 0.15997 0.15999 0.16000 0.16001 0.16005 0.16011 0.16016 0.16047 0.16119 0.16168 0.16504 0.21209 0.22061 0.22090 0.22448 0.22972 0.23588 0.24008 0.24139 0.24307 0.24888 0.25000 0.25018 0.25079 0.25873 0.27039 0.27765 0.31845 0.33054 0.33493 0.33801 0.34041 0.34208 0.34211 0.34260 0.34286 0.34383 0.34432 0.34706 0.34894 0.34974 0.35050 0.35452 0.36110 0.36975 0.38372 0.40283 0.40556 0.41461 0.41602 0.42424 0.44123 0.44432 0.45135 0.45603 0.46136 0.46568 0.46734 0.48462 0.50973 0.52205 0.59618 0.88813 0.99099 RFO step: Lambda=-4.63725236D-08. 1 2 0.00093488 0.00000061 0.00000056 0.00000009 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 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 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 2.68173 2.70986 2.64139 2.79206 2.63263 2.77645 2.36167 2.38196 2.70149 2.67063 2.66411 2.68195 2.69273 2.79370 2.67550 2.68435 2.80272 2.06823 2.65646 2.06411 2.07137 2.65771 2.06952 2.64748 2.06590 2.68555 2.68648 2.06643 2.06679 2.11720 2.08205 2.08982 2.08027 2.09085 2.09089 2.07708 2.12158 2.09117 2.06248 2.04508 2.12264 2.11070 2.18898 2.02456 2.06840 2.08090 2.05916 2.14311 2.09351 2.10524 2.08441 2.10841 2.08292 2.09183 2.09097 2.08322 2.10897 2.09374 2.09401 2.09540 2.11091 2.06921 2.10306 2.10010 2.08389 2.09912 2.14180 1.92854 2.21272 2.17383 2.00953 2.09982 2.08101 2.08772 2.11445 2.09362 2.12132 2.06824 2.18169 2.10478 1.99672 1.94161 1.93747 1.82324 1.91693 1.92560 1.91726 1.93923 1.93959 1.83149 1.91846 1.91673 1.91663 2.43362 -0.81181 -0.11923 3.03825 -0.67285 2.52325 1.41623 -0.72410 -2.78954 0.00492 -3.13468 1.06949 -1.07263 3.13998 -0.08643 2.99941 -3.12494 -0.03910 -3.00914 0.12576 0.02475 -3.12354 3.11574 -0.03461 0.02469 -3.12566 0.00360 -3.13790 3.13981 -0.00169 -0.00145 3.12747 -3.13739 -0.00847 3.06643 -0.05847 -0.08075 3.07753 0.00368 -3.12911 3.13732 0.00453 -0.01864 3.13130 3.13082 -0.00243 0.00754 -3.13386 3.14121 -0.00018 0.00444 3.13768 -3.13036 0.00289 -0.00275 3.13996 3.13874 -0.00174 -0.00147 3.13662 -3.13028 0.00781 -3.13973 0.00073 -0.00023 3.14023 -3.14116 0.00383 0.00233 -3.13586 0.00001 -0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00008 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00032 0.00000 -0.00009 -0.00004 -0.00002 0.00008 -0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00012 0.00001 -0.00002 0.00010 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00012 -0.00015 0.00005 -0.00003 -0.00002 0.00006 -0.00014 0.00015 -0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00006 0.00001 -0.00003 -0.00003 0.00006 -0.00005 0.00001 0.00005 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00011 0.00006 -0.00016 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00009 -0.00009 0.00007 -0.00001 0.00006 0.00002 -0.00009 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00010 0.00006 0.00089 0.00056 -0.00086 -0.00063 -0.00032 -0.00038 -0.00035 0.00022 0.00018 -0.00008 -0.00009 -0.00008 0.00038 0.00015 0.00023 0.00000 -0.00015 -0.00009 0.00001 0.00007 -0.00022 -0.00015 -0.00001 0.00007 0.00003 0.00005 0.00003 0.00006 -0.00004 -0.00005 -0.00005 -0.00005 0.00018 -0.00017 0.00019 -0.00017 0.00001 -0.00006 0.00008 0.00000 -0.00001 -0.00002 -0.00008 -0.00009 0.00001 0.00003 0.00008 0.00010 0.00000 0.00001 -0.00007 -0.00005 0.00003 0.00005 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00013 -0.00008 -0.00010 0.00010 0.00009 0.00007 0.00006 0.00004 -0.00018 0.00001 0.00000 0.00001 -0.00002 0.00007 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00001 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0.00008 -0.00010 -0.00005 -0.00012 -0.00007 -0.00002 0.00003 -0.00005 0.00000 -0.00016 -0.00012 -0.00002 0.00002 -0.00011 -0.00005 -0.00003 0.00003 0.00008 0.00004 0.00012 0.00007 0.00006 0.00000 0.00002 -0.00004 0.00007 -0.00049 0.00001 -0.00009 -0.00003 -0.00004 0.00015 -0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00009 0.00001 -0.00002 0.00005 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00016 -0.00014 -0.00003 -0.00007 0.00000 0.00008 -0.00013 0.00016 -0.00002 0.00003 0.00002 -0.00004 0.00004 -0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00007 -0.00001 0.00008 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00019 0.00005 -0.00024 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00007 0.00009 -0.00002 0.00004 -0.00001 -0.00006 -0.00004 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00010 0.00061 0.00054 -0.00068 -0.00089 -0.00129 -0.00133 -0.00129 0.00033 0.00026 -0.00017 -0.00016 -0.00016 0.00024 0.00046 0.00009 0.00031 -0.00034 -0.00025 -0.00019 -0.00010 -0.00004 0.00006 -0.00022 -0.00012 0.00011 -0.00001 0.00009 -0.00002 0.00002 -0.00006 0.00004 -0.00005 0.00029 0.00021 0.00027 0.00019 0.00002 -0.00008 0.00007 -0.00003 0.00011 0.00004 0.00006 -0.00001 -0.00009 -0.00002 -0.00004 0.00003 -0.00002 0.00005 -0.00011 -0.00005 -0.00013 -0.00008 -0.00002 0.00004 -0.00012 -0.00005 -0.00004 0.00003 -0.00003 -0.00009 0.00004 -0.00002 0.00015 0.00009 0.00009 0.00002 2.68179 2.70937 2.64140 2.79197 2.63260 2.77640 2.36182 2.38191 2.70146 2.67062 2.66409 2.68193 2.69271 2.79379 2.67551 2.68433 2.80277 2.06824 2.65649 2.06410 2.07137 2.65771 2.06952 2.64748 2.06591 2.68557 2.68647 2.06644 2.06679 2.11724 2.08207 2.08986 2.08027 2.09086 2.09091 2.07708 2.12174 2.09103 2.06245 2.04502 2.12264 2.11078 2.18886 2.02472 2.06838 2.08093 2.05917 2.14307 2.09355 2.10520 2.08441 2.10838 2.08290 2.09187 2.09091 2.08321 2.10905 2.09374 2.09403 2.09539 2.11087 2.06922 2.10309 2.10010 2.08392 2.09909 2.14199 1.92859 2.21248 2.17382 2.00957 2.09980 2.08104 2.08771 2.11443 2.09362 2.12132 2.06824 2.18170 2.10484 1.99665 1.94170 1.93745 1.82328 1.91692 1.92553 1.91722 1.93925 1.93960 1.83149 1.91844 1.91673 1.91663 2.43357 -0.81170 -0.11862 3.03879 -0.67353 2.52237 1.41494 -0.72543 -2.79084 0.00525 -3.13442 1.06932 -1.07279 3.13982 -0.08619 2.99986 -3.12485 -0.03880 -3.00948 0.12551 0.02456 -3.12364 3.11570 -0.03455 0.02447 -3.12578 0.00370 -3.13791 3.13990 -0.00171 -0.00143 3.12741 -3.13735 -0.00851 3.06672 -0.05827 -0.08048 3.07772 0.00370 -3.12919 3.13739 0.00450 -0.01853 3.13134 3.13088 -0.00244 0.00745 -3.13388 3.14117 -0.00015 0.00442 3.13773 -3.13047 0.00284 -0.00288 3.13988 3.13872 -0.00170 -0.00159 3.13657 -3.13032 0.00784 -3.13976 0.00064 -0.00019 3.14021 -3.14101 0.00392 0.00242 -3.13584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000012 0.004863 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.528083e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 16 16 17 18 19 20 20 20 21 21 21 6 15 7 20 16 21 15 19 7 11 10 13 14 15 10 12 19 22 12 23 24 17 25 18 26 17 18 27 28 29 30 31 32 33 34 35 1.4191 1.434 1.3978 1.4775 1.3931 1.4692 1.2497 1.2605 1.4296 1.4132 1.4098 1.4192 1.4249 1.4784 1.4158 1.4205 1.4831 1.0945 1.4057 1.0923 1.0961 1.4064 1.0951 1.401 1.0932 1.4211 1.4216 1.0935 1.0937 1.1204 1.1018 1.1059 1.1008 1.1064 1.1065 1.0991 -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 = 0.0001|-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 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 6 7 16 1 1 7 2 2 6 13 13 14 10 10 12 7 7 9 6 6 12 9 9 11 8 8 17 8 8 18 1 1 4 3 3 17 13 13 16 14 14 16 5 5 9 2 2 2 30 30 31 3 3 3 33 33 34 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 20 21 7 11 11 6 10 10 14 15 15 12 19 19 9 22 22 12 23 23 11 24 24 17 25 25 18 26 26 4 8 8 17 18 18 16 27 27 16 28 28 9 29 29 30 31 32 31 32 32 33 34 35 34 35 35 121.5576 119.8154 118.1713 117.1746 121.6184 120.9341 125.4195 115.9989 118.5106 119.2267 117.9811 122.7914 119.9494 120.6211 119.4279 120.8029 119.3424 119.8528 119.804 119.3597 120.8352 119.9626 119.9782 120.0574 120.9462 118.5571 120.4967 120.327 119.3983 120.2707 122.7163 110.4971 126.7795 124.5515 115.1378 120.3106 119.2333 119.6175 121.1492 119.9558 121.5426 118.5013 125.0014 120.5952 114.4035 111.246 111.0089 104.4638 109.8319 110.3285 109.8509 111.1097 111.1301 104.9369 109.9199 109.8204 109.8151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 6 6 20 20 7 7 7 21 21 16 16 16 1 1 11 11 1 1 7 7 2 2 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 19 19 10 10 19 19 10 10 12 12 6 6 23 23 8 8 25 25 8 8 26 26 3 3 18 18 3 3 17 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 6 6 15 15 7 7 20 20 20 16 16 21 21 21 7 7 7 7 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 19 19 19 19 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 7 11 4 8 6 10 30 31 32 17 18 33 34 35 2 10 2 10 12 23 12 23 9 22 9 22 17 25 17 25 18 26 18 26 1 4 1 4 7 22 7 22 11 24 11 24 5 29 5 29 9 24 9 24 16 27 16 27 16 28 16 28 13 27 13 27 14 28 14 139.4361 -46.5132 -6.8312 174.0791 -38.5513 144.5719 81.1438 -41.4878 -159.829 0.2821 -179.6037 61.277 -61.4572 179.9078 -4.9521 171.8534 -179.0459 -2.2405 -172.4108 7.2055 1.4181 -178.9657 178.5186 -1.9832 1.4148 -179.087 0.2061 -179.7883 179.8976 -0.0967 -0.0831 179.1909 -179.7591 -0.4851 175.6935 -3.3503 -4.6267 176.3295 0.2111 -179.2845 179.7551 0.2595 -1.0677 179.4103 179.3828 -0.1391 0.4319 -179.5569 179.9782 -0.0105 0.2542 179.7758 -179.3562 0.1653 -0.1576 179.9062 179.8367 -0.0995 -0.0845 179.7149 -179.3521 0.4472 -179.8933 0.0419 -0.0131 179.9221 -179.9753 0.2193 0.1337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 AuxInfo=1/0/N:21,20,12,13,14,17,18,11,10,19,9,8,16,6,7,15,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;;s7s9;s6;s9s11;s8;s8;s1s4s8;s3;s13s16;s14s16;s5s9;s2;s3;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.913325 0.000000 6.202036 8.139132 0.000000 2.280131 4.744276 6.444857 0.000000 6.407044 4.989693 12.557928 7.311286 0.000000 1.397041 2.507691 7.598336 2.756058 5.044590 0.000000 2.400728 1.372189 8.368417 3.986625 4.252085 1.412989 0.000000 2.337870 4.890124 4.137935 2.422718 8.702681 3.665955 4.676330 0.000000 4.181715 3.613843 10.376860 5.002589 2.379892 2.788108 2.427174 6.429328 0.000000 3.687046 2.313731 9.758773 4.966400 2.845408 2.430471 1.408524 5.994508 1.395741 0.000000 2.442255 3.754013 8.391385 2.835639 4.799375 1.400593 2.447465 4.357323 2.424047 2.814104 0.000000 3.702796 4.177831 9.765062 4.091415 3.623212 2.414382 2.813666 5.736909 1.404976 2.433298 1.393351 0.000000 3.629316 6.089003 3.695647 2.930926 9.842762 4.865979 5.892969 1.406276 7.557895 7.183098 5.416754 6.785390 0.000000 2.692284 4.858558 3.595273 3.651013 8.996868 4.068692 4.875892 1.411491 6.816809 6.233582 4.934246 6.267192 2.441797 0.000000 1.406842 4.138823 5.606945 1.204006 7.406605 2.437224 3.606081 1.469031 5.099221 4.807473 2.990546 4.353701 2.465867 2.516938 0.000000 4.909485 7.011193 1.366365 5.082924 11.300478 6.302061 7.135348 2.777597 9.087054 8.516870 7.068035 8.447381 2.404391 2.409846 4.246045 0.000000 4.754410 7.059840 2.464255 4.317758 11.093464 6.078361 7.028124 2.430518 8.826635 8.370346 6.705302 8.088148 1.392885 2.822229 3.754857 1.404796 0.000000 4.068835 6.013944 2.314910 4.831981 10.335369 5.446527 6.184287 2.425039 8.186758 7.555717 6.309475 7.645880 2.815472 1.384852 3.780315 1.415266 2.464165 0.000000 5.674806 4.806476 11.866909 6.384333 1.211820 4.281711 3.792437 7.916705 1.493611 2.496404 3.789271 2.508848 9.024163 8.299513 6.568430 10.579452 10.307761 9.665522 0.000000 2.637614 1.449812 6.883401 4.459960 6.408021 2.948587 2.421394 4.012709 4.838377 3.654434 4.343346 5.118251 5.121885 3.876736 3.640195 5.815924 5.934269 4.883746 6.140964 0.000000 7.296374 9.310711 1.451365 7.176675 13.686626 8.681894 9.506534 5.072728 11.467890 10.895291 9.402785 10.791222 4.266236 4.825145 6.509168 2.420407 2.876092 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AuxInfo=1/0/N:21,20,12,13,14,17,18,11,10,19,9,8,16,6,7,15,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;;s7s9;s6;s9s11;s8;s8;s1s4s8;s3;s13s16;s14s16;s5s9;s2;s3;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892257 0.000000 6.358444 8.342781 0.000000 2.356991 4.769599 6.513533 0.000000 6.515849 5.153606 12.829618 7.525811 0.000000 1.419108 2.512679 7.772479 2.859671 5.134839 0.000000 2.431168 1.397763 8.596456 4.083691 4.341267 1.429569 0.000000 2.393020 4.933723 4.220121 2.441274 8.871233 3.737722 4.773930 0.000000 4.229882 3.696030 10.566176 5.165136 2.435802 2.817622 2.456883 6.529677 0.000000 3.713581 2.380933 9.971116 5.084859 2.933208 2.440317 1.409788 6.086761 1.415815 0.000000 2.472640 3.784991 8.519063 2.988551 4.876999 1.413237 2.473461 4.417382 2.447142 2.829500 0.000000 3.745248 4.241765 9.906069 4.258755 3.685819 2.438894 2.846980 5.813925 1.420495 2.455690 1.405740 0.000000 3.706174 6.221845 3.746728 2.904228 10.046720 4.953395 6.043461 1.419229 7.675353 7.323294 5.452604 6.845486 0.000000 2.757942 4.857035 3.672317 3.717530 9.162723 4.160642 4.962095 1.424929 6.929049 6.316430 5.041343 6.381872 2.453462 0.000000 1.433996 4.132373 5.698342 1.249740 7.563522 2.490033 3.665795 1.478361 5.195887 4.875200 3.064051 4.443838 2.483661 2.549063 0.000000 5.026928 7.159366 1.393128 5.129824 11.530034 6.436190 7.316157 2.830343 9.238503 8.683445 7.163523 8.557032 2.439212 2.443927 4.307775 0.000000 4.850264 7.224893 2.491209 4.309794 11.314488 6.185588 7.204038 2.458655 8.957493 8.532274 6.753298 8.156667 1.406398 2.838438 3.788417 1.421133 0.000000 4.158304 6.076584 2.375803 4.889880 10.526764 5.559786 6.312451 2.451363 8.316444 7.674090 6.416168 7.762111 2.825448 1.400984 3.822950 1.421623 2.465742 0.000000 5.711868 4.897680 12.039708 6.540349 1.260478 4.300675 3.815350 8.005263 1.483137 2.518607 3.798407 2.507539 9.129907 8.398401 6.656414 10.715356 10.424782 9.780290 0.000000 2.860539 1.477496 7.441266 4.437896 6.466015 3.071092 2.488050 4.289857 4.880530 3.668875 4.446087 5.190739 5.435507 4.243637 3.743487 6.295953 6.339674 5.341755 6.154361 0.000000 7.443188 9.549651 1.469232 7.200220 13.958115 8.841247 9.743854 5.141347 11.642777 11.114751 9.491337 10.895172 4.300672 4.897975 6.580385 2.456034 2.895451 3.729235 13.118502 8.577418 0.000000 4.591524 2.576890 10.686109 6.058869 2.645365 3.434205 2.167379 6.940391 2.178309 1.094461 3.923949 3.446750 8.198424 7.060530 5.800906 9.438621 9.363350 8.373469 2.735687 3.917858 11.868613 0.000000 2.708294 4.674998 8.135129 2.570069 5.833825 2.168869 3.456326 4.106755 3.443589 3.921649 1.092282 2.177901 4.960674 4.890055 2.830563 6.785173 6.258051 6.193801 4.683173 5.132709 9.006750 5.016108 0.000000 4.638039 5.337447 10.579006 4.801041 3.978654 3.433850 3.943062 6.513812 2.185244 3.448417 2.172814 1.096120 7.432089 7.164769 5.151885 9.232533 8.751151 8.516618 2.718538 6.265511 11.502930 4.351596 2.514648 0.000000 4.059110 6.590448 4.658117 2.570036 10.045812 5.110744 6.264776 2.167840 7.671985 7.452342 5.415659 6.755440 1.095144 3.438832 2.658665 3.438648 2.177286 3.920397 9.079674 5.833588 4.974380 8.366755 4.831326 7.244200 0.000000 2.392322 4.105954 4.543388 4.025427 8.434569 3.669223 4.284754 2.180576 6.306390 5.607211 4.670556 5.911059 3.441916 1.093225 2.777454 3.438043 3.931578 2.168411 7.745019 3.712288 5.861315 6.286131 4.711675 6.761981 4.336326 0.000000 5.822769 8.213576 2.784924 4.962322 12.212538 7.110218 8.162609 3.444397 9.840235 9.469720 7.588608 8.980590 2.166519 3.931906 4.649875 2.196148 1.093508 3.462962 11.292767 7.279526 2.593734 10.317111 7.017134 9.511691 2.502602 5.025010 0.000000 4.816965 6.397651 2.553004 5.861831 10.936805 6.164735 6.770239 3.453207 8.828347 8.106895 7.087518 8.376360 3.918741 2.182215 4.726412 2.168188 3.444837 1.093696 10.262490 5.723903 4.020249 8.723048 6.947356 9.163476 5.013803 2.524250 4.353289 0.000000 6.259244 5.849287 12.512270 6.813803 2.069197 4.865159 4.653294 8.440350 2.197271 3.482159 4.056130 2.652845 9.484578 8.928569 7.062163 11.174756 10.803260 10.309009 1.120373 7.051167 13.535462 3.835340 4.747854 2.387149 9.352604 8.341437 11.623311 10.839700 0.000000 2.445670 2.139321 6.389481 4.168480 7.194921 3.138572 2.958983 3.468166 5.402527 4.297659 4.533351 5.495257 4.653619 3.217894 3.239352 5.270119 5.438344 4.261727 6.769398 1.101776 7.572853 4.690732 5.046968 6.542048 5.209935 2.697063 6.422791 4.622210 7.598115 0.000000 2.933111 2.139524 7.608608 3.910978 6.514415 3.062996 2.694493 4.211187 4.855430 3.800601 4.295875 5.052323 5.184466 4.511969 3.490504 6.398969 6.203504 5.644852 6.126588 1.105887 8.610132 4.148870 4.915237 6.071926 5.390025 4.204836 7.050017 6.196884 6.952902 1.806553 0.000000 3.936259 2.051171 7.940706 5.486177 6.895120 4.115280 3.320200 5.195654 5.618136 4.296657 5.478370 6.108384 6.280497 5.002555 4.791620 6.907452 7.060045 5.941014 6.766420 1.100830 9.086686 4.281037 6.212154 7.193548 6.718774 4.451200 7.979230 6.191492 7.739952 1.807884 1.805991 0.000000 7.539286 9.880284 2.133956 7.078692 14.020562 8.895094 9.921385 5.196645 11.649822 11.251109 9.389188 10.787827 4.229008 5.130555 6.572578 2.780833 2.884934 4.098538 13.107472 8.998754 1.106430 12.076118 8.791919 11.302954 4.772521 6.130033 2.394586 4.515515 13.436787 8.008641 8.977942 9.612346 0.000000 7.520093 9.527485 2.134224 7.098340 14.005950 8.901488 9.763496 5.199768 11.708460 11.144433 9.591139 10.992574 4.230517 5.135437 6.577078 2.782411 2.884025 4.103617 13.187360 8.438227 1.106451 11.876008 9.137896 11.623450 4.773799 6.139328 2.389174 4.523446 13.627476 7.499462 8.364181 8.903626 1.811799 0.000000 8.351078 10.344546 2.049208 8.251288 14.848248 9.760898 10.611932 6.113070 12.561207 11.990223 10.449946 11.848224 5.363054 5.708298 7.574163 3.324737 3.964747 4.424200 14.036329 9.369594 1.099144 12.709646 9.988438 12.472089 6.068715 6.592281 3.688048 4.471907 14.476226 8.340863 9.475200 9.807880 1.804720 1.804678 0.000000 0.9857883 0.1119665 0.1052695 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9755 LenP2D= 31121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.96D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.589539887285 -992.511012484098 0.078527403187 -992.804822122994 -0.293809638897 -992.864476233520 -0.059654110525 -992.922312782622 -0.057836549102 -992.926676249621 -0.004363466999 -992.927634501203 -0.000958251582 -992.927712408988 -0.000077907785 -992.927734408710 -0.000021999722 -992.927820523086 -0.000086114375 -992.927824662441 -0.000004139355 -992.927823265782 0.000001396658 -992.927825030492 -0.000001764709 -992.927825074252 -0.000000043760 -992.927825075945 -0.000000001693 -992.927825076038 -0.000000000093 -992.927825076094 -0.000000000056 -992.927825076074 0.000000000020 -992.927825076 18 9.894673368334e+02 -5.417719337315e+03 1.886491376929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.44483221e+00 -4.55901308e-01 -1.51731289e-02 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001841713 0.009232038 -0.010683237 -0.000501932 0.004130248 0.000072936 0.009224342 0.006397671 -0.004619895 -0.014528577 -0.061093144 0.034595343 -0.048546552 0.052726354 0.014086202 -0.002733769 0.001322404 0.000229161 -0.021110985 0.001722402 -0.002091113 -0.003500045 -0.006993838 0.003594867 -0.015722231 -0.005823122 -0.001673177 0.002152046 0.003145517 0.001345067 0.002183102 -0.008645051 -0.002857207 -0.001083649 -0.008905580 -0.002425141 -0.004319730 -0.007877010 0.005022348 -0.010154213 0.007003341 -0.005353469 0.021272685 0.045232942 -0.024751326 -0.005006291 0.008225619 -0.007634034 0.005106413 -0.002058966 0.002386883 -0.000338285 -0.000880512 0.000055506 0.048135120 -0.036811467 -0.009572921 0.001339449 0.017377892 0.000341343 0.005492758 0.009967121 -0.008251975 0.000775420 -0.000654195 -0.000371298 -0.000563217 0.000765052 -0.000941282 -0.002908013 -0.003600827 -0.001191659 -0.001240617 0.000132269 -0.000443663 0.001179902 -0.000986993 0.000545494 0.004155611 -0.002210547 0.002742205 0.002107570 0.001585948 -0.001376701 -0.002085100 -0.011760003 -0.003510641 0.005500644 0.002606305 0.001469744 0.005608239 -0.001971803 0.005055282 0.007363664 0.002174788 0.002862739 0.003088263 -0.007870202 0.000898831 0.002204890 -0.001509301 0.008125206 0.005611374 -0.004095353 0.004319581 0.061093144 0.013907175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.946047334708 -992.946079550326 -0.000032215618 -992.946078661365 0.000000888961 -992.946079812431 -0.000001151066 -992.946079849321 -0.000000036890 -992.946079877409 -0.000000028088 -992.946079878006 -0.000000000597 -992.946079878113 -0.000000000107 -992.946079878123 -0.000000000010 -992.946079878 9 9.882832416736e+02 -5.363737531907e+03 1.860233675042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13232 0.85934 0.94084 0.91524 0.99664 1.21861 1.22290 0.20734 0.39793 0.44660 1.13231 0.85941 0.94283 0.90158 1.15288 1.07041 1.20857 0.30962 0.29736 0.39940 1.13233 0.85935 0.94692 0.89951 0.96388 1.22356 1.24099 0.15105 0.41109 0.42521 1.13253 0.85914 0.97653 0.85901 1.28598 1.05360 1.03663 0.40288 0.28631 0.32031 1.13257 0.85913 0.97980 0.86316 1.22047 1.18370 0.95080 0.34676 0.31745 0.35331 1.17442 0.81397 0.77019 0.31587 0.73438 0.95513 0.84744 -0.08163 -0.03464 0.20619 1.17442 0.81392 0.76907 0.34126 0.93491 0.78277 0.82479 -0.05964 0.01973 0.20699 1.17429 0.81395 0.74836 0.46966 0.88236 0.87951 0.86759 -0.07065 -0.02557 0.02725 1.17437 0.81399 0.75822 0.41383 0.90885 0.91344 0.78942 -0.12613 -0.29394 0.21399 1.17435 0.81396 0.75110 0.58821 0.91352 0.94529 0.76263 0.16169 0.15914 0.21113 1.17435 0.81406 0.75373 0.52747 0.93579 0.91778 0.77438 0.05125 0.11525 0.22811 1.17438 0.81404 0.75067 0.57043 0.91601 0.93276 0.76243 0.11183 0.12067 0.24565 1.17441 0.81397 0.75401 0.57990 0.91618 0.85682 0.82782 0.04479 0.18068 0.19185 1.17441 0.81398 0.75560 0.56336 0.94431 0.83956 0.81903 0.07642 0.15424 0.16528 1.17464 0.81381 0.80374 0.25621 0.88432 0.78904 0.76672 0.10691 0.12428 0.15290 1.17451 0.81400 0.78188 0.31274 0.78733 0.87410 0.85528 -0.06142 0.04558 0.07867 1.17431 0.81411 0.74546 0.53890 0.93507 0.85943 0.84651 0.08357 0.16185 0.18987 1.17434 0.81409 0.74947 0.54912 0.91002 0.86941 0.85027 0.02182 0.20146 0.20794 1.17463 0.81393 0.79416 0.49155 0.90297 0.91568 0.66855 0.11139 0.15585 0.18104 1.17437 0.81429 0.74935 0.69332 0.80294 0.96661 0.85634 0.11227 0.20008 0.14414 1.17435 0.81431 0.74921 0.69134 0.79676 0.91355 0.92471 0.13018 0.17005 0.17211 0.50488 0.19979 0.51091 0.22106 0.51306 0.24882 0.51022 0.22080 0.51147 0.21405 0.51446 0.23594 0.51028 0.22974 0.51229 0.32066 0.51346 0.23862 0.51214 0.26505 0.51333 0.24846 0.51112 0.26045 0.51119 0.26100 0.51218 0.23520 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 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.337757 -0.274375 -0.253882 -0.212898 -0.207147 0.298689 0.191782 0.233251 0.433958 -0.481032 -0.292160 -0.398868 -0.340423 -0.306198 0.127426 0.337329 -0.349070 -0.347930 -0.209748 -0.513739 -0.536574 0.295328 0.268025 0.238119 0.268981 0.274479 0.249597 0.259984 0.167046 0.247922 0.222807 0.238216 0.228433 0.227816 0.252614 0.00000 3.48942260e+00 -6.09897417e-01 2.61378194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8692 -1.5502 0.6644 9.0282 -122.2401 -117.7083 -122.5019 7.2047 3.6304 5.8501 -1.4234 3.1085 -1.6851 7.2047 3.6304 5.8501 574.9134 -14.7661 52.7207 -3.6725 -133.7363 59.6213 5.4742 4.5446 15.2830 -23.4015 -11477.4614 -1101.1448 -440.6423 261.6148 -27.2157 76.1236 46.7436 -84.5230 -0.3123 -1991.2229 -1976.5045 -250.2431 46.9459 -17.7143 9.1717 0 -992.9460799 8.887E-9 2.315E-5 -1.0582562,2.3110942,-1.252838,5.3564897,2.6991125,4.3494 C01 [X(C16H14O5)] 3.4894226 -0.6098974 0.2613782 @ 0.000080785 -0.000057142 0.000041220 0.000006085 0.000015164 0.000012285 0.000006714 0.000009880 0.000002436 -0.000005333 -0.000067526 0.000049250 0.000007897 -0.000010846 0.000001016 -0.000029829 0.000016157 0.000001533 -0.000006555 -0.000006537 -0.000016280 0.000035123 -0.000000188 0.000011865 0.000010930 -0.000007131 -0.000000588 0.000001603 -0.000007911 0.000014135 0.000011857 -0.000005685 -0.000004879 -0.000011113 -0.000001180 0.000000500 -0.000012159 -0.000006781 -0.000003499 -0.000007980 0.000000298 0.000006298 -0.000081191 0.000120405 -0.000099363 0.000003940 0.000002982 -0.000007354 -0.000002931 0.000006324 -0.000000157 -0.000000351 -0.000006584 0.000001688 -0.000014460 0.000025155 0.000002417 -0.000006396 -0.000010647 -0.000006413 -0.000007688 0.000005380 -0.000009818 0.000001322 0.000001594 0.000002692 0.000007906 0.000003640 -0.000004106 0.000001611 -0.000001514 -0.000003828 0.000003246 -0.000001566 -0.000002992 -0.000001567 0.000006856 0.000000399 0.000003347 -0.000001463 0.000001453 -0.000000224 0.000004429 -0.000001844 0.000002941 -0.000013576 -0.000003730 0.000006632 -0.000006068 0.000002107 -0.000004092 -0.000004283 0.000008882 0.000001192 -0.000000892 -0.000000019 0.000000310 -0.000003009 -0.000000304 0.000000026 -0.000000543 0.000005747 -0.000001600 0.000002809 -0.000000750 272.16819999999984 AuxInfo=1/0/N:21,20,12,13,14,17,18,11,10,19,9,8,16,6,7,15,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;;s7s9;s6;s9s11;s8;s8;s1s4s8;s3;s13s16;s14s16;s5s9;s2;s3;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000222143 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:21,20,12,13,14,17,18,11,10,19,9,8,16,6,7,15,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;;s7s9;s6;s9s11;s8;s8;s1s4s8;s3;s13s16;s14s16;s5s9;s2;s3;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21754.inp" -scrdir="/scratch/" chk=000222143-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 000222143 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000024 0.016378 0.006520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.192425e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1522.2745371648 238 560 238 75 75 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 35 35 35 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 0 272.16819999999984 AuxInfo=1/0/N:21,20,12,13,14,17,18,11,10,19,9,8,16,6,7,15,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;;s7s9;s6;s9s11;s8;s8;s1s4s8;s3;s13s16;s14s16;s5s9;s2;s3;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892256 0.000000 6.358445 8.342780 0.000000 2.356991 4.769599 6.513532 0.000000 6.515848 5.153606 12.829618 7.525810 0.000000 1.419108 2.512680 7.772479 2.859670 5.134839 0.000000 2.431167 1.397764 8.596456 4.083691 4.341266 1.429570 0.000000 2.393021 4.933724 4.220121 2.441273 8.871233 3.737723 4.773931 0.000000 4.229882 3.696031 10.566176 5.165136 2.435802 2.817622 2.456883 6.529677 0.000000 3.713581 2.380933 9.971115 5.084859 2.933208 2.440317 1.409787 6.086761 1.415815 0.000000 2.472639 3.784991 8.519062 2.988551 4.876999 1.413236 2.473460 4.417382 2.447142 2.829500 0.000000 3.745248 4.241766 9.906069 4.258755 3.685819 2.438894 2.846980 5.813925 1.420495 2.455691 1.405741 0.000000 3.706174 6.221844 3.746729 2.904227 10.046719 4.953395 6.043461 1.419229 7.675353 7.323293 5.452603 6.845486 0.000000 2.757942 4.857035 3.672317 3.717530 9.162722 4.160642 4.962096 1.424929 6.929049 6.316430 5.041343 6.381872 2.453463 0.000000 1.433996 4.132373 5.698343 1.249740 7.563522 2.490032 3.665795 1.478361 5.195887 4.875199 3.064051 4.443838 2.483660 2.549064 0.000000 5.026929 7.159366 1.393128 5.129824 11.530033 6.436190 7.316157 2.830342 9.238504 8.683445 7.163522 8.557032 2.439213 2.443927 4.307775 0.000000 4.850265 7.224893 2.491209 4.309794 11.314488 6.185588 7.204039 2.458655 8.957493 8.532274 6.753298 8.156667 1.406399 2.838439 3.788417 1.421133 0.000000 4.158304 6.076584 2.375803 4.889879 10.526763 5.559785 6.312451 2.451363 8.316444 7.674089 6.416167 7.762111 2.825448 1.400984 3.822950 1.421623 2.465743 0.000000 5.711867 4.897680 12.039708 6.540349 1.260478 4.300674 3.815349 8.005263 1.483137 2.518606 3.798407 2.507539 9.129906 8.398400 6.656413 10.715356 10.424782 9.780289 0.000000 2.860539 1.477496 7.441266 4.437896 6.466014 3.071092 2.488050 4.289857 4.880530 3.668875 4.446086 5.190739 5.435507 4.243637 3.743486 6.295953 6.339675 5.341755 6.154360 0.000000 7.443189 9.549651 1.469232 7.200220 13.958114 8.841247 9.743855 5.141347 11.642777 11.114751 9.491336 10.895172 4.300672 4.897976 6.580385 2.456035 2.895451 3.729235 13.118502 8.577418 0.000000 4.591524 2.576890 10.686109 6.058869 2.645364 3.434205 2.167379 6.940391 2.178310 1.094461 3.923949 3.446750 8.198424 7.060530 5.800906 9.438620 9.363351 8.373469 2.735686 3.917858 11.868614 0.000000 2.708295 4.674999 8.135129 2.570070 5.833825 2.168869 3.456326 4.106755 3.443589 3.921650 1.092282 2.177902 4.960673 4.890055 2.830563 6.785173 6.258051 6.193801 4.683173 5.132709 9.006750 5.016109 0.000000 4.638039 5.337447 10.579006 4.801041 3.978654 3.433850 3.943062 6.513812 2.185243 3.448418 2.172815 1.096120 7.432089 7.164769 5.151885 9.232532 8.751151 8.516618 2.718538 6.265511 11.502930 4.351596 2.514649 0.000000 4.059110 6.590448 4.658117 2.570036 10.045812 5.110744 6.264777 2.167840 7.671985 7.452342 5.415659 6.755439 1.095143 3.438833 2.658665 3.438648 2.177286 3.920397 9.079673 5.833588 4.974380 8.366755 4.831326 7.244200 0.000000 2.392323 4.105954 4.543388 4.025426 8.434568 3.669223 4.284754 2.180576 6.306390 5.607210 4.670556 5.911059 3.441917 1.093225 2.777455 3.438043 3.931578 2.168411 7.745018 3.712288 5.861315 6.286131 4.711674 6.761981 4.336326 0.000000 5.822770 8.213576 2.784924 4.962322 12.212537 7.110218 8.162609 3.444397 9.840235 9.469719 7.588608 8.980590 2.166519 3.931907 4.649875 2.196149 1.093507 3.462963 11.292767 7.279526 2.593735 10.317111 7.017134 9.511690 2.502601 5.025010 0.000000 4.816965 6.397650 2.553004 5.861831 10.936804 6.164735 6.770239 3.453207 8.828347 8.106895 7.087518 8.376360 3.918742 2.182215 4.726413 2.168188 3.444837 1.093696 10.262489 5.723904 4.020249 8.723048 6.947356 9.163476 5.013803 2.524251 4.353290 0.000000 6.259244 5.849287 12.512270 6.813803 2.069197 4.865159 4.653293 8.440350 2.197271 3.482159 4.056130 2.652845 9.484578 8.928569 7.062163 11.174756 10.803260 10.309009 1.120374 7.051166 13.535462 3.835340 4.747855 2.387150 9.352604 8.341437 11.623311 10.839700 0.000000 2.445669 2.139321 6.389480 4.168479 7.194921 3.138573 2.958984 3.468166 5.402527 4.297659 4.533350 5.495257 4.653619 3.217893 3.239351 5.270118 5.438344 4.261726 6.769398 1.101777 7.572852 4.690732 5.046968 6.542048 5.209934 2.697063 6.422790 4.622210 7.598115 0.000000 2.933111 2.139524 7.608608 3.910978 6.514415 3.062996 2.694494 4.211187 4.855431 3.800600 4.295875 5.052323 5.184466 4.511969 3.490504 6.398969 6.203504 5.644851 6.126587 1.105886 8.610132 4.148871 4.915238 6.071926 5.390025 4.204836 7.050017 6.196884 6.952902 1.806553 0.000000 3.936258 2.051170 7.940706 5.486176 6.895119 4.115280 3.320200 5.195654 5.618136 4.296656 5.478369 6.108383 6.280497 5.002554 4.791619 6.907451 7.060046 5.941013 6.766419 1.100830 9.086686 4.281036 6.212154 7.193547 6.718774 4.451199 7.979229 6.191492 7.739951 1.807884 1.805990 0.000000 7.539287 9.880284 2.133956 7.078692 14.020562 8.895094 9.921385 5.196645 11.649822 11.251108 9.389187 10.787827 4.229009 5.130556 6.572578 2.780833 2.884934 4.098538 13.107472 8.998754 1.106430 12.076118 8.791919 11.302954 4.772521 6.130033 2.394587 4.515516 13.436787 8.008641 8.977942 9.612346 0.000000 7.520093 9.527485 2.134225 7.098339 14.005950 8.901487 9.763497 5.199768 11.708460 11.144433 9.591138 10.992573 4.230517 5.135437 6.577078 2.782411 2.884025 4.103617 13.187360 8.438227 1.106452 11.876008 9.137896 11.623450 4.773798 6.139328 2.389174 4.523446 13.627475 7.499461 8.364180 8.903626 1.811799 0.000000 8.351079 10.344546 2.049209 8.251288 14.848247 9.760899 10.611933 6.113070 12.561208 11.990223 10.449946 11.848224 5.363055 5.708299 7.574163 3.324737 3.964747 4.424200 14.036329 9.369595 1.099144 12.709646 9.988438 12.472089 6.068714 6.592281 3.688049 4.471908 14.476227 8.340863 9.475200 9.807880 1.804720 1.804679 0.000000 C16H14O5 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 0 272.16819999999984 AuxInfo=1/0/N:21,20,12,13,14,17,18,11,10,19,9,8,16,6,7,15,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;;s7s9;s6;s9s11;s8;s8;s1s4s8;s3;s13s16;s14s16;s5s9;s2;s3;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9857882 0.1119665 0.1052695 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= 11935 NPrTT= 61908 LenC2= 9755 LenP2D= 31121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.96D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.612670144071 -992.399162233301 0.213507910770 -992.780213590402 -0.381051357101 -992.893556284227 -0.113342693825 -992.941167702478 -0.047611418251 -992.945346168274 -0.004178465796 -992.945814414022 -0.000468245748 -992.945905964820 -0.000091550797 -992.945936967684 -0.000031002864 -992.946081489458 -0.000144521774 -992.946084503286 -0.000003013828 -992.946082493767 0.000002009519 -992.946086053305 -0.000003559539 -992.946086200104 -0.000000146799 -992.946086206166 -0.000000006062 -992.946086206477 -0.000000000311 -992.946086206511 -0.000000000034 -992.946086206530 -0.000000000019 -992.946086207 18 9.882832157041e+02 -5.363737440138e+03 1.860233601062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 9.50D+02 1.59D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.99D+02 3.60D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.05D+00 8.29D-02. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 9.84D-04 3.25D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.74D-07 2.92D-05. 15 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.03D-11 3.83D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.41D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.435 10.633 171.405 4.550 -9.399 108.755 632.455 15.706 374.569 -6.284 -49.853 199.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3685S Fri Dec 1 02:23:07 2017 -18.82811 -18.82000 -18.79548 -18.77611 -18.75829 -10.04707 -9.99501 -9.98836 -9.98173 -9.98159 -9.97146 -9.94982 -9.93983 -9.93565 -9.93384 -9.93250 -9.92728 -9.92535 -9.92511 -9.92428 -9.91784 -1.02627 -0.99639 -0.97185 -0.95325 -0.94765 -0.80540 -0.79498 -0.72905 -0.71022 -0.70335 -0.69947 -0.66649 -0.64108 -0.62354 -0.57943 -0.57641 -0.56310 -0.54198 -0.51888 -0.50702 -0.48669 -0.46637 -0.45611 -0.44844 -0.43614 -0.43555 -0.42307 -0.41748 -0.41153 -0.40722 -0.40212 -0.39813 -0.39575 -0.38955 -0.37683 -0.36895 -0.36533 -0.36117 -0.35803 -0.34540 -0.33751 -0.33234 -0.32114 -0.30948 -0.30224 -0.29926 -0.28585 -0.26544 -0.25433 -0.24776 -0.23217 -0.22174 -0.20735 -0.20267 -0.10607 -0.09221 -0.06206 -0.04695 -0.01369 -0.00079 0.02153 0.02558 0.05802 0.07259 0.08117 0.08766 0.09465 0.10109 0.10800 0.11567 0.12499 0.12900 0.13744 0.14176 0.14533 0.15001 0.15347 0.15633 0.16414 0.16817 0.17636 0.18122 0.19019 0.19697 0.19937 0.20268 0.21194 0.22177 0.22389 0.23342 0.24109 0.25323 0.25749 0.26468 0.27129 0.27215 0.28064 0.28199 0.29393 0.29909 0.30177 0.30920 0.31339 0.31441 0.33370 0.33543 0.34903 0.35251 0.35373 0.35887 0.36277 0.37037 0.37369 0.37529 0.38587 0.39234 0.39533 0.40022 0.40200 0.40901 0.41056 0.41784 0.42166 0.43081 0.44095 0.44736 0.44952 0.46200 0.46561 0.48758 0.49123 0.50409 0.51309 0.52409 0.54932 0.56780 0.59202 0.59501 0.60434 0.61470 0.62585 0.63494 0.64297 0.66025 0.67816 0.69336 0.70577 0.71354 0.72938 0.74377 0.75599 0.76836 0.78301 0.79445 0.81103 0.83582 0.84242 0.85110 0.85953 0.88494 0.89894 0.91408 0.92256 0.93242 0.93845 0.94408 0.95618 0.97066 0.97509 1.01683 1.02532 1.02675 1.02816 1.03386 1.05637 1.06269 1.09305 1.10385 1.12130 1.13989 1.15264 1.18248 1.19042 1.21145 1.22408 1.24839 1.29524 1.33064 1.35461 1.43141 1.47183 1.67114 1.67724 1.75036 1.75452 1.76455 22.23657 22.27948 22.46012 22.48368 22.49145 22.51497 22.54507 22.54691 22.55588 22.58418 22.62972 22.64750 22.70067 22.70234 22.75731 22.76506 41.51665 41.53007 41.53149 41.55019 41.55205 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 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.337760 -0.274377 -0.253868 -0.212883 -0.207149 0.298727 0.191798 0.233232 0.433943 -0.481029 -0.292179 -0.398862 -0.340430 -0.306163 0.127396 0.337281 -0.349058 -0.347945 -0.209748 -0.513742 -0.536571 0.295328 0.268024 0.238118 0.268991 0.274467 0.249608 0.259991 0.167045 0.247925 0.222809 0.238215 0.228436 0.227818 0.252612 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.337760 -0.274377 -0.253868 -0.212883 -0.207149 0.298727 0.191798 0.233232 0.433943 -0.185702 -0.024155 -0.160744 -0.071440 -0.031696 0.127396 0.337281 -0.099450 -0.087954 -0.042703 0.195207 0.172296 0.00000 3.49770097e+00 -5.82244339e-01 2.08652228e-01 3.71435405e+02 1.06325032e+01 1.71405284e+02 4.54974432e+00 -9.39912449e+00 1.08755155e+02 -3.7867 -1.9945 -0.0008 -0.0005 0.0004 6.6467 19.8183 21.9196 36.0669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7043 21.9020 35.9982 65.2702 68.9970 84.1241 92.1954 134.4739 141.5079 148.4492 166.6798 172.9435 207.9898 213.7853 217.2782 254.2375 293.0669 301.5936 320.5738 370.9610 379.2915 418.2930 434.8661 453.3064 468.9380 499.4084 507.0728 544.2197 578.6841 600.8489 625.8615 637.9954 667.1039 707.9150 713.1037 750.3261 758.7537 765.2295 806.2211 822.1909 827.3387 852.5653 896.5731 912.2010 948.0966 976.9422 977.4736 981.9680 988.5643 993.4114 1004.3469 1011.8677 1094.6031 1105.7555 1110.5511 1116.1302 1149.2164 1156.6090 1160.7086 1169.2290 1184.0548 1236.1585 1244.5919 1254.1688 1259.6951 1301.2430 1369.0321 1378.6765 1394.2258 1408.6276 1433.2460 1436.7336 1445.4582 1458.3029 1468.8106 1470.3247 1470.8988 1481.0156 1497.5651 1571.1228 1572.8193 1597.2582 1619.1781 1622.8274 1644.8778 2868.4887 2970.7971 2985.1689 3063.6641 3092.5845 3122.9513 3135.0567 3136.6013 3150.8351 3163.0407 3166.0531 3172.5194 3183.6505 3184.6291 5.9888 5.1710 4.8480 2.7197 5.1846 5.2256 5.6815 3.0470 2.3216 5.8707 3.5408 4.1807 2.7248 1.9337 1.6828 3.9880 3.6322 4.5628 7.0029 8.1596 4.3651 2.9996 5.6331 4.8849 3.6929 4.4359 3.1750 6.1425 7.3110 4.4409 7.0665 6.6753 4.4369 5.5377 4.9877 4.5373 5.0776 5.4543 2.8103 2.0633 1.2805 1.6523 6.2772 1.4139 1.3741 3.4872 1.7173 8.3313 1.3488 1.8399 3.0736 2.6649 2.5838 1.3088 1.2599 1.3189 1.3924 1.3214 1.9609 1.4385 1.5530 2.8847 3.3943 2.9178 1.8398 1.2886 1.9283 5.0904 5.5491 1.7437 3.5020 1.2649 1.4864 1.0593 1.0573 1.0688 1.0776 2.6897 2.5245 7.6720 8.1555 6.5885 6.3830 7.0314 11.8275 1.0847 1.0325 1.0316 1.1045 1.1016 1.1044 1.1002 1.0901 1.0886 1.0885 1.0919 1.0957 1.0974 1.0950 0.0014 0.0015 0.0037 0.0068 0.0145 0.0218 0.0285 0.0325 0.0274 0.0762 0.0580 0.0737 0.0695 0.0521 0.0468 0.1519 0.1838 0.2445 0.4240 0.6616 0.3700 0.3092 0.6276 0.5914 0.4785 0.6518 0.4810 1.0719 1.4425 0.9446 1.6308 1.6009 1.1634 1.6351 1.4943 1.5050 1.7223 1.8818 1.0762 0.8218 0.5164 0.7076 2.9730 0.6932 0.7278 1.9609 0.9667 4.7332 0.7766 1.0698 1.8267 1.6076 1.8240 0.9428 0.9155 0.9681 1.0834 1.0415 1.5565 1.1587 1.2828 2.5972 3.0978 2.7041 1.7201 1.2855 2.1294 5.7007 6.3554 2.0385 4.2385 1.5384 1.8298 1.3273 1.3439 1.3614 1.3736 3.4759 3.3357 11.1579 11.8866 9.9034 9.8597 10.9103 18.8543 5.2587 5.3692 5.4164 6.1081 6.2073 6.3459 6.3710 6.3190 6.3673 6.4166 6.4486 6.4974 6.5535 6.5428 1.2575 0.3404 0.7649 5.3484 4.5672 1.6744 4.0748 4.2663 1.7172 9.0988 4.1431 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