Gaussian 09 GINC-KIMIK2067 CBGUSER 000299474 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:14,13,20,19,22,21,17,15,18,16,11,6,5,9,8,10,7,4,12,3,23,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:39OO1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s7;s4;s10s11;s5;s6;s8;s7;s9;s10;s15;s17s19;s16;s18s21;s1s2s12;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13421.inp" -scrdir="/scratch/" chk=000299474.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 000299474 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 39 23 4 5 7 6 11 8 13 9 14 10 16 9 15 17 12 18 12 24 23 25 26 27 28 29 30 19 31 21 32 20 33 22 34 20 35 36 22 37 38 1.3883 0.9942 1.2108 1.4405 1.3979 1.4718 1.3983 1.4512 1.4312 1.4965 1.4265 1.4959 1.4195 1.4141 1.4226 1.4399 1.4386 1.4607 1.4126 1.3605 1.098 1.4775 1.1007 1.1019 1.0999 1.1016 1.1008 1.1 1.3673 1.0915 1.3877 1.0915 1.3666 1.0934 1.3866 1.0963 1.4288 1.0891 1.0884 1.4049 1.0885 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 4 4 5 3 3 6 3 3 8 4 4 9 3 3 10 5 5 9 6 6 8 7 7 12 4 4 12 10 10 11 5 5 5 25 25 26 6 6 6 28 28 29 8 8 19 7 7 21 9 9 20 10 10 22 15 15 20 17 17 19 16 16 22 18 18 21 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 39 5 7 7 6 11 11 8 13 13 9 14 14 10 16 16 9 15 15 8 17 17 12 18 18 12 24 24 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 19 31 31 21 32 32 20 33 33 22 34 34 20 35 35 19 36 36 22 37 37 21 38 38 2 12 12 111.814 118.6094 117.2263 124.1581 121.0197 118.1874 120.6432 119.7437 121.7889 118.4189 119.4369 120.4926 120.0621 120.4058 121.6432 117.8638 120.2273 121.5515 118.2112 119.3797 121.791 118.8096 118.388 119.7184 121.7776 122.4596 117.8158 119.6677 120.3124 120.1497 119.5051 111.7171 111.4424 112.4236 107.7251 107.2548 105.956 112.9345 111.1554 111.8248 106.5081 106.2812 107.7973 121.4838 118.3198 120.1951 121.4552 119.7521 118.7624 121.4169 117.9659 120.617 120.771 119.7703 119.4572 120.19 121.1267 118.6831 119.8643 121.3177 118.818 119.965 120.2482 119.7857 119.7252 120.2816 119.981 117.4757 110.9397 131.5827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 5 5 7 7 4 4 7 7 4 4 5 5 3 3 11 11 3 3 6 6 3 3 13 13 3 3 3 8 8 8 4 4 14 14 4 4 4 9 9 9 3 3 16 16 3 3 10 10 5 5 15 15 5 5 9 9 6 6 8 8 7 7 18 18 7 7 12 12 4 4 24 24 10 10 11 11 8 8 31 31 7 7 32 32 9 9 33 33 10 10 34 34 15 15 35 35 16 16 37 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 14 14 10 10 10 10 16 16 16 16 9 9 9 9 15 15 15 15 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 2 12 6 11 6 11 8 13 8 13 10 16 10 16 9 14 9 14 12 24 12 24 9 15 9 15 25 26 27 25 26 27 8 17 8 17 28 29 30 28 29 30 12 18 12 18 21 32 21 32 6 17 6 17 19 31 19 31 20 33 20 33 11 23 11 23 22 34 22 34 10 23 10 23 1 2 1 2 20 35 20 35 22 37 22 37 19 36 19 36 21 38 21 38 17 36 17 36 18 38 18 38 -0.0851 179.4786 -13.4121 162.1679 167.4541 -16.9659 13.7107 -163.7186 -167.2202 15.3505 19.6964 -156.8354 -159.3846 24.0836 3.9573 -177.0965 -171.5143 7.4319 3.6708 -173.5722 179.2682 2.0252 -4.9895 173.8399 172.5261 -8.6445 -86.6117 33.9528 152.7407 95.9261 -143.5093 -24.7215 4.9753 -176.6565 -173.9755 4.3927 169.9962 -70.362 50.17 -11.0643 108.5776 -130.8905 -8.6772 175.1684 167.9832 -8.1712 -176.7735 5.2556 6.6099 -171.361 -4.5476 177.0353 176.5844 -1.8327 -177.3698 2.2076 1.4824 -178.9402 -177.3281 2.8348 1.0491 -178.788 -5.2118 176.882 170.8593 -7.0469 4.208 -176.2327 -171.812 7.7473 7.8224 -174.2579 -174.9839 2.9358 170.9864 -9.5311 -6.9367 172.5458 -0.2691 179.5731 -179.8387 0.0035 -0.9072 179.4647 177.0832 -2.5448 0.1794 -179.8405 -179.9878 -0.0077 1.6385 -179.6327 -177.9221 0.8067 -0.5793 179.44 179.5746 -0.406 -3.3153 177.952 176.3144 -2.4182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12794 LenP2D= 41290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.67D-05 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00645 0.00844 0.01455 0.01479 0.01514 0.01593 0.01638 0.01667 0.01679 0.01699 0.01731 0.01765 0.01807 0.01842 0.01867 0.01924 0.01947 0.01977 0.02019 0.02045 0.02054 0.02093 0.02107 0.02133 0.02162 0.02175 0.02177 0.02203 0.02315 0.03157 0.05933 0.06988 0.07018 0.07244 0.07409 0.14132 0.15590 0.15943 0.15985 0.15990 0.15996 0.15998 0.15999 0.16000 0.16000 0.16013 0.16021 0.16039 0.16147 0.16234 0.16662 0.21973 0.21999 0.22490 0.22601 0.23218 0.23972 0.24057 0.24367 0.24543 0.24635 0.24768 0.24941 0.25069 0.26193 0.30190 0.32099 0.32609 0.32974 0.33187 0.33465 0.33509 0.33608 0.33673 0.33756 0.33813 0.34126 0.34258 0.34486 0.34637 0.34740 0.34840 0.34923 0.34952 0.34992 0.35117 0.36034 0.37193 0.38207 0.38389 0.39173 0.39437 0.40324 0.40990 0.41594 0.42096 0.43211 0.43750 0.44815 0.46430 0.47124 0.47432 0.48782 0.49350 0.49428 0.50777 0.54434 0.59906 0.68120 0.89763 RFO step: Lambda=-1.11339326D-07. 1 2 0.00075798 0.00000090 0.00000076 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 R41 R42 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 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 2.67196 1.87909 2.37891 2.75797 2.68765 2.79551 2.69401 2.72403 2.72407 2.88162 2.70840 2.87563 2.73226 2.70025 2.75792 2.72161 2.72427 2.77274 2.69983 2.62466 2.06091 2.80942 2.09385 2.07835 2.08714 2.07601 2.09214 2.08667 2.63322 2.06560 2.65244 2.06163 2.63180 2.06518 2.65106 2.06251 2.70235 2.07025 2.06996 2.67770 2.07028 2.07012 1.87619 2.06854 2.04483 2.16968 2.12999 2.06363 2.08689 2.07609 2.14805 2.05542 2.07184 2.08586 2.12530 2.10891 2.12105 2.05074 2.11575 2.10571 2.06151 2.07913 2.13943 2.06367 2.06424 2.08399 2.13238 2.15633 2.07553 2.04994 2.08442 2.13551 2.06257 1.98039 1.94537 1.91478 1.88076 1.86714 1.87058 1.96634 1.93957 1.94693 1.86592 1.86821 1.87180 2.12778 2.08182 2.07315 2.13011 2.08373 2.06784 2.12684 2.08836 2.06798 2.11460 2.06954 2.09891 2.09382 2.09724 2.09209 2.09267 2.09713 2.09338 2.09074 2.09111 2.10122 2.08970 2.09227 2.10054 2.08118 1.96567 2.23630 -0.00337 3.12875 -0.20606 2.85659 2.95244 -0.26809 0.22738 -2.82060 -2.93243 0.30277 0.30455 -2.75934 -2.81905 0.40025 0.03496 -3.12723 -3.02667 0.09433 0.05227 -3.03135 3.11692 0.03331 -0.08993 3.02851 2.96303 -0.20172 -1.84041 0.28660 2.35565 1.39374 -2.76242 -0.69338 0.10684 -3.08231 -3.01368 0.08037 2.96639 -1.22324 0.86465 -0.19645 1.89711 -2.29819 -0.11899 3.09793 2.94794 -0.11833 -3.12325 0.07827 0.09356 -2.98810 -0.08153 3.10554 3.08265 -0.01347 -3.10468 0.00440 0.01446 3.12354 -3.08861 0.05779 0.00583 -3.13095 -0.10480 3.07723 2.95926 -0.14190 0.05723 -3.10173 -3.00598 0.11824 0.14083 -3.03952 -3.05795 0.04489 3.03284 -0.11927 -0.06881 3.06227 -0.00717 3.12425 -3.11640 0.01501 -0.00408 -3.12991 3.07811 -0.04772 0.00162 -3.13582 3.13846 0.00102 0.03449 3.13681 -3.08945 0.01287 -0.00112 3.13634 -3.13257 0.00489 -0.06163 3.11942 3.06411 -0.03802 0.00000 0.00002 -0.00002 -0.00002 -0.00004 -0.00005 0.00002 -0.00001 -0.00006 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00008 -0.00004 0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00007 0.00008 -0.00004 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00008 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 0.00239 0.00255 0.00250 0.00267 -0.00001 0.00020 -0.00002 0.00020 -0.00006 -0.00015 0.00001 -0.00008 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00012 0.00009 -0.00008 -0.00010 -0.00030 -0.00032 0.00005 0.00008 0.00014 0.00018 0.00003 0.00003 0.00001 -0.00001 -0.00006 -0.00009 0.00007 -0.00001 -0.00011 -0.00009 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00003 -0.00006 -0.00003 0.00005 -0.00002 0.00000 0.00002 -0.00004 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00011 -0.00009 -0.00003 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00007 -0.00010 0.00004 -0.00005 0.00006 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00006 -0.00008 0.00013 -0.00015 0.00012 -0.00006 0.00010 0.00003 -0.00005 -0.00002 -0.00003 0.00001 -0.00005 0.00010 0.00000 -0.00003 0.00007 -0.00004 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-0.00009 -0.00010 -0.00028 -0.00030 0.00004 0.00007 0.00013 0.00016 2.67199 1.87913 2.37891 2.75796 2.68759 2.79542 2.69408 2.72402 2.72396 2.88153 2.70843 2.87564 2.73225 2.70025 2.75792 2.72154 2.72425 2.77268 2.69980 2.62471 2.06089 2.80942 2.09388 2.07832 2.08717 2.07598 2.09214 2.08663 2.63323 2.06563 2.65244 2.06165 2.63182 2.06518 2.65105 2.06253 2.70235 2.07024 2.06995 2.67769 2.07027 2.07012 1.87616 2.06854 2.04481 2.16971 2.12999 2.06361 2.08691 2.07609 2.14815 2.05532 2.07181 2.08585 2.12533 2.10893 2.12101 2.05075 2.11582 2.10561 2.06154 2.07908 2.13950 2.06366 2.06428 2.08398 2.13237 2.15635 2.07553 2.04994 2.08436 2.13543 2.06270 1.98024 1.94549 1.91472 1.88086 1.86717 1.87052 1.96632 1.93953 1.94694 1.86587 1.86831 1.87179 2.12775 2.08189 2.07310 2.13010 2.08374 2.06784 2.12684 2.08837 2.06797 2.11461 2.06948 2.09896 2.09383 2.09719 2.09212 2.09266 2.09712 2.09339 2.09074 2.09111 2.10123 2.08970 2.09224 2.10057 2.08100 1.96586 2.23628 -0.00289 3.12912 -0.20608 2.85648 2.95221 -0.26842 0.22742 -2.82069 -2.93216 0.30292 0.30452 -2.75935 -2.81932 0.40000 0.03491 -3.12743 -3.02662 0.09423 0.05270 -3.03104 3.11726 0.03353 -0.08992 3.02885 2.96316 -0.20125 -1.84062 0.28652 2.35554 1.39342 -2.76263 -0.69362 0.10692 -3.08232 -3.01344 0.08051 2.96737 -1.22236 0.86551 -0.19562 1.89783 -2.29748 -0.11868 3.09800 2.94822 -0.11828 -3.12327 0.07819 0.09355 -2.98817 -0.08160 3.10556 3.08225 -0.01378 -3.10479 0.00429 0.01468 3.12377 -3.08831 0.05811 0.00604 -3.13073 -0.10502 3.07711 2.95928 -0.14176 0.05718 -3.10191 -3.00628 0.11782 0.14067 -3.03978 -3.05799 0.04475 3.03537 -0.11685 -0.06616 3.06481 -0.00719 3.12442 -3.11643 0.01518 -0.00411 -3.13003 3.07813 -0.04779 0.00162 -3.13582 3.13844 0.00100 0.03449 3.13678 -3.08931 0.01298 -0.00121 3.13623 -3.13285 0.00459 -0.06159 3.11950 3.06424 -0.03786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000017 0.006110 0.000758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.708856e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 39 23 4 5 7 6 11 8 13 9 14 10 16 9 15 17 12 18 12 24 23 25 26 27 28 29 30 19 31 21 32 20 33 22 34 20 35 36 22 37 38 1.4139 0.9944 1.2589 1.4595 1.4222 1.4793 1.4256 1.4415 1.4415 1.5249 1.4332 1.5217 1.4458 1.4289 1.4594 1.4402 1.4416 1.4673 1.4287 1.3889 1.0906 1.4867 1.108 1.0998 1.1045 1.0986 1.1071 1.1042 1.3934 1.0931 1.4036 1.091 1.3927 1.0928 1.4029 1.0914 1.43 1.0955 1.0954 1.417 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 4 4 5 3 3 6 3 3 8 4 4 9 3 3 10 5 5 9 6 6 8 7 7 12 4 4 12 10 10 11 5 5 5 25 25 26 6 6 6 28 28 29 8 8 19 7 7 21 9 9 20 10 10 22 15 15 20 17 17 19 16 16 22 18 18 21 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 39 5 7 7 6 11 11 8 13 13 9 14 14 10 16 16 9 15 15 8 17 17 12 18 18 12 24 24 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 19 31 31 21 32 32 20 33 33 22 34 34 20 35 35 19 36 36 22 37 37 21 38 38 2 12 12 107.4978 118.5185 117.1601 124.3137 122.0394 118.2374 119.5699 118.9511 123.0741 117.7667 118.7075 119.511 121.7706 120.8316 121.5269 117.4987 121.2233 120.6483 118.1156 119.1256 122.5806 118.2398 118.2725 119.404 122.1761 123.5486 118.9193 117.4529 119.4285 122.3558 118.1767 113.468 111.4613 109.7088 107.7596 106.9792 107.1761 112.6629 111.129 111.5508 106.9091 107.0408 107.2462 121.9126 119.2793 118.7825 122.0463 119.389 118.4782 121.859 119.6542 118.4862 121.1577 118.5759 120.2589 119.9668 120.163 119.8677 119.9012 120.1565 119.9418 119.7908 119.8121 120.3909 119.731 119.8783 120.3522 119.2426 112.6243 128.1304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 39 39 5 5 7 7 4 4 7 7 4 4 5 5 3 3 11 11 3 3 6 6 3 3 13 13 3 3 3 8 8 8 4 4 14 14 4 4 4 9 9 9 3 3 16 16 3 3 10 10 5 5 15 15 5 5 9 9 6 6 8 8 7 7 18 18 7 7 12 12 4 4 24 24 10 10 11 11 8 8 31 31 7 7 32 32 9 9 33 33 10 10 34 34 15 15 35 35 16 16 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 23 23 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 14 14 10 10 10 10 16 16 16 16 9 9 9 9 15 15 15 15 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 2 12 6 11 6 11 8 13 8 13 10 16 10 16 9 14 9 14 12 24 12 24 9 15 9 15 25 26 27 25 26 27 8 17 8 17 28 29 30 28 29 30 12 18 12 18 21 32 21 32 6 17 6 17 19 31 19 31 20 33 20 33 11 23 11 23 22 34 22 34 10 23 10 23 1 2 1 2 20 35 20 35 22 37 22 37 19 36 19 36 21 38 21 38 17 36 17 36 18 38 18 -0.1929 179.2641 -11.8064 163.6704 169.1626 -15.3606 13.0282 -161.6085 -168.0157 17.3476 17.4493 -158.0985 -161.5198 22.9324 2.0029 -179.1771 -173.4153 5.4047 2.9948 -173.6835 178.5866 1.9083 -5.1528 173.5206 169.7688 -11.5577 -105.448 16.4212 134.9685 79.8557 -158.2752 -39.7278 6.1212 -176.6031 -172.6709 4.6048 169.9618 -70.0865 49.541 -11.2556 108.6961 -131.6764 -6.8175 177.4983 168.9043 -6.7798 -178.949 4.4848 5.3608 -171.2055 -4.6712 177.9344 176.6227 -0.7716 -177.8853 0.252 0.8285 178.9659 -176.9645 3.3109 0.3341 -179.3904 -6.0046 176.3122 169.5531 -8.1302 3.279 -177.7161 -172.23 6.7749 8.0687 -174.1514 -175.2077 2.5722 173.7687 -6.8337 -3.9423 175.4554 -0.4106 179.0063 -178.5569 0.86 -0.2338 -179.3305 176.3626 -2.7342 0.0931 -179.6695 179.8208 0.0582 1.9759 179.7259 -177.0123 0.7376 -0.0643 179.6988 -179.4829 0.2802 -3.531 178.7299 175.5605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:14,13,20,19,22,21,17,15,18,16,11,6,5,9,8,10,7,4,12,3,23,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:39OO1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s7;s4;s10s11;s5;s6;s8;s7;s9;s10;s15;s17s19;s16;s18s21;s1s2s12;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.223617 0.000000 5.002565 5.216502 0.000000 4.097232 4.897150 1.440483 0.000000 6.313660 6.551278 1.397872 2.440782 0.000000 4.897824 6.081929 2.471076 1.398297 2.844704 0.000000 4.831163 4.444784 1.471839 2.486217 2.535897 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4.659698 2.421449 6.541768 4.768144 1.090966 6.373178 3.899160 6.099260 6.802142 2.149570 3.419206 6.002112 5.949049 2.240452 2.148852 3.495276 7.251216 7.045700 6.705887 4.494474 0.000000 7.238634 8.792343 4.988552 4.177874 4.716697 2.766841 6.413474 3.484433 2.198082 7.082453 5.158113 6.507102 6.013721 2.661691 3.912910 7.382705 1.092847 8.497793 3.426508 2.141431 8.727471 9.228794 7.555527 5.046262 6.459994 6.833602 6.041058 1.880841 3.306279 3.457243 5.005443 7.213529 0.000000 4.044969 2.124067 4.712826 4.966534 5.973415 6.360527 3.463636 7.177037 7.352623 2.173501 4.122550 2.749793 6.388021 7.003430 8.462253 3.902344 8.748507 1.091435 9.653040 9.781747 3.430993 2.168507 2.659239 4.804056 6.889446 5.689416 7.243070 8.077712 7.012256 6.703756 8.622122 4.989845 9.120010 0.000000 10.202040 11.033365 5.909379 6.195364 4.664713 5.394126 7.202025 3.467803 3.962025 8.449672 7.609063 8.596774 4.903396 6.338413 2.162387 7.478802 3.432506 9.679250 1.095528 2.192148 8.836638 9.852418 9.982516 8.048657 4.892372 5.972456 4.431989 6.009549 6.898281 7.173624 2.470262 6.776039 4.323614 10.608026 0.000000 9.480144 10.795311 6.231076 5.914856 5.405315 4.680388 7.681450 3.964466 3.467959 8.663245 7.152791 8.395259 6.252434 5.036579 3.434159 8.336765 2.161520 10.035377 2.192825 1.095377 9.737532 10.515818 9.608985 7.258277 6.470387 7.263406 5.982255 4.342911 5.605634 5.858101 4.328004 7.868671 2.464236 10.813458 2.522325 0.000000 7.647974 6.335458 4.704825 5.923990 5.108737 7.153705 3.463790 6.478484 7.383711 3.939560 6.161025 5.395355 4.626183 8.423065 7.217742 2.167792 8.734224 3.432955 8.562607 9.251210 1.095545 2.186029 6.341781 7.220085 4.456926 3.919695 5.579320 9.268883 8.817659 8.398227 6.869639 2.468904 9.500596 4.339449 9.213849 10.321755 0.000000 6.462758 4.614995 5.440262 6.250306 6.344740 7.654543 3.961152 7.728553 8.306538 3.455975 5.891005 4.697639 6.240068 8.628897 8.767265 3.434754 9.733353 2.167776 10.087457 10.527171 2.185547 1.095462 5.069135 6.793239 6.422760 5.401836 7.158930 9.629950 8.818431 8.424514 8.633452 4.324005 10.314422 2.498617 10.894127 11.604656 2.525021 0.000000 0.994374 2.332720 6.009264 5.112234 7.347247 5.874090 5.751300 7.905927 7.279495 4.528073 3.677471 3.256623 8.417576 5.498316 9.333956 6.968564 8.293421 4.918670 10.096921 9.625628 7.213651 6.308744 1.957929 3.194361 9.180542 8.106714 9.033639 6.476979 5.080106 4.977364 9.945417 7.893530 8.148144 4.347437 11.181764 10.421804 8.273270 6.833882 0.000000 0.4495251 0.1860764 0.1343772 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12748 LenP2D= 41038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.64D-05 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -958.677817148307 -958.806607427776 -0.128790279469 -958.924851063718 -0.118243635943 -957.977320123662 0.947530940056 -958.945682295381 -0.968362171718 -959.043651411427 -0.097969116046 -959.046016755090 -0.002365343663 -959.046365308800 -0.000348553710 -959.046480031892 -0.000114723092 -959.046487949445 -0.000007917553 -959.046493574280 -0.000005624835 -959.046499253718 -0.000005679438 -959.046503164924 -0.000003911207 -959.046498531697 0.000004633227 -959.046493720115 0.000004811582 -959.046487309539 0.000006410577 -959.046438674610 0.000048634929 -959.046454009104 -0.000015334494 -959.046453554611 0.000000454493 -959.046454056279 -0.000000501668 -959.046454059113 -0.000000002834 -959.046454059542 -0.000000000430 -959.046454059662 -0.000000000119 -959.046454059709 -0.000000000048 -959.046454059706 0.000000000004 -959.046454060 25 9.553135228561e+02 -5.792719294076e+03 2.098273222376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. -1.08144106e+00 -8.97445665e-02 1.43305666e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014413644 -0.027178986 0.004172419 0.065702086 0.030606388 -0.015838790 0.010880208 -0.001973932 0.002640190 0.016140741 -0.001983807 -0.000358673 -0.009898440 0.005374407 -0.000302025 -0.013222180 -0.004558157 0.000385035 -0.011717537 0.000762781 -0.001690782 -0.001890994 0.013968484 -0.005399449 -0.002209012 -0.015445868 0.006556559 0.002697743 -0.010613961 -0.002836634 -0.027100493 -0.012632547 0.004930130 0.019824625 0.013226278 -0.003544898 -0.000385961 0.013199577 -0.005837826 -0.001704620 -0.013203579 0.003065331 0.018419445 0.010667133 -0.004105240 -0.009996080 0.005708992 0.000814614 0.015897767 -0.012702300 0.002229100 0.014540569 -0.007197545 -0.001802610 -0.017368543 -0.007153878 0.002010309 -0.016280064 0.008310466 -0.001398196 0.004313382 0.009349218 0.003425142 0.006243533 0.007950166 -0.000295852 -0.047090663 -0.024748872 0.010700047 0.002720037 0.005019614 -0.000300512 -0.003127855 0.005392558 -0.000548315 0.002499074 0.000726109 0.002358424 -0.000673130 -0.000956657 -0.000541391 0.003558597 -0.000098431 -0.000760789 0.001809790 -0.003125484 -0.002733289 0.002915584 -0.001371584 0.001101710 -0.002910070 0.000674743 0.001321844 0.002657269 -0.000793689 -0.000307126 -0.004704210 0.001947695 -0.000256758 -0.003814548 0.000782347 0.001110803 -0.003052541 0.003429192 -0.000520996 -0.003599417 -0.003236689 0.000942357 -0.000431116 0.004601030 0.001881554 0.004146673 0.001464340 0.000215953 0.000623996 0.005814447 -0.000481371 0.065702086 0.011444509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.062084895712 -959.062104314513 -0.000019418801 -959.062103973771 0.000000340742 -959.062104420313 -0.000000446542 -959.062104484128 -0.000000063815 -959.062104496639 -0.000000012511 -959.062104497224 -0.000000000585 -959.062104497304 -0.000000000080 -959.062104497309 -0.000000000005 -959.062104497 9 9.542067521624e+02 -5.751514338433e+03 2.078300482674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804565 -18.762666 -10.035975 -9.930683 -9.928316 -9.926394 -9.924468 -9.924452 -9.923957 -9.923483 -9.923349 -9.922525 -9.917785 -9.914157 -9.913235 -9.912728 -9.910644 -9.906667 -9.905610 -9.904737 -9.899906 -9.897475 -9.896159 -1.011132 -0.928732 -0.813998 -0.790745 -0.761676 -0.744849 -0.731685 -0.698181 -0.682018 -0.667405 -0.660840 -0.658829 -0.613375 -0.597396 -0.576670 -0.565086 -0.545987 -0.537263 -0.511902 -0.503908 -0.475409 -0.459939 -0.452304 -0.442848 -0.433292 -0.417694 -0.403084 -0.399140 -0.397579 -0.394180 -0.391156 -0.385973 -0.380117 -0.376825 -0.368738 -0.365067 -0.362040 -0.346875 -0.342599 -0.340895 -0.336900 -0.333718 -0.330075 -0.312226 -0.306097 -0.305030 -0.291558 -0.286322 -0.274789 -0.268983 -0.254855 -0.240858 -0.229117 -0.226758 -0.205235 -0.182971 -0.107424 -0.078680 -0.042799 -0.041901 -0.024004 -0.004796 0.031838 0.043117 0.059704 0.079011 0.085199 0.099563 0.106311 0.111913 0.117232 0.122861 0.126700 0.133287 0.135324 0.136192 0.142356 0.147004 0.149758 0.156497 0.160880 0.171469 0.176725 0.188092 0.190279 0.192626 0.203228 0.210383 0.213453 0.224023 0.224554 0.229695 0.234720 0.237576 0.240334 0.251714 0.261986 0.265729 0.268260 0.278538 0.282799 0.284484 0.286175 0.291719 0.298727 0.301999 0.311446 0.315202 0.324917 0.332132 0.337488 0.340779 0.345637 0.347247 0.352882 0.354823 0.358820 0.367177 0.368127 0.374386 0.377915 0.381044 0.386236 0.390662 0.396102 0.397796 0.405987 0.410757 0.415994 0.421982 0.424350 0.428535 0.431505 0.436459 0.439424 0.451263 0.458068 0.459479 0.472264 0.481918 0.483999 0.495824 0.508957 0.515785 0.521939 0.535275 0.545829 0.551548 0.557242 0.573719 0.581055 0.590920 0.601860 0.606362 0.615796 0.622869 0.631039 0.636891 0.647117 0.657865 0.666625 0.673617 0.687826 0.699126 0.708579 0.723654 0.732539 0.786705 0.798386 0.803635 0.816232 0.818723 0.853619 0.859838 0.888358 0.907401 0.921016 0.924417 0.930244 0.946329 0.963858 0.976931 0.982222 0.988305 0.992176 0.999298 1.020291 1.044031 1.063488 1.077748 1.083895 1.090205 1.104449 1.124950 1.127029 1.147650 1.157235 1.175210 1.181515 1.188921 1.215555 1.230713 1.249676 1.261278 1.286300 1.299072 1.309416 1.321391 1.367216 1.383835 1.400864 1.459907 1.480209 1.498125 1.618934 1.758047 22.253852 22.428369 22.480644 22.501642 22.559581 22.565169 22.582129 22.602231 22.631398 22.639894 22.644945 22.656687 22.682114 22.695624 22.720824 22.746008 22.767848 22.783962 22.796778 22.803513 22.842159 41.469599 41.556909 29.116322 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2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13236 0.85939 0.95154 0.89336 1.16675 1.00748 1.27117 0.39711 0.25294 0.51947 1.13253 0.85916 0.97322 0.86358 1.06014 1.29003 1.02668 0.22583 0.45047 0.38319 1.17434 0.81369 0.74578 0.51558 0.91088 0.90822 0.77799 -0.05296 -0.11672 0.20486 1.17431 0.81373 0.74539 0.49269 0.91985 0.91083 0.78821 -0.07552 -0.34457 0.21737 1.17437 0.81376 0.74666 0.45572 0.91192 0.88441 0.77789 0.06042 -0.03197 0.17221 1.17439 0.81374 0.75057 0.45683 0.92011 0.89690 0.75241 0.13975 -0.06774 0.21539 1.17434 0.81373 0.74672 0.49617 0.90256 0.91405 0.78395 -0.11707 -0.04854 0.19876 1.17435 0.81373 0.74981 0.49175 0.92157 0.90218 0.77704 -0.06126 -0.21209 0.19023 1.17434 0.81374 0.74919 0.48991 0.92121 0.90469 0.78124 -0.05126 -0.29214 0.19826 1.17434 0.81374 0.74862 0.49724 0.92695 0.89620 0.77811 -0.20208 -0.09653 0.20600 1.17437 0.81373 0.75043 0.64649 0.92223 0.97137 0.71807 0.20080 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0.50817 0.26588 0.51097 0.21022 0.51086 0.25008 0.51583 0.24603 0.50642 0.24796 0.50906 0.24557 0.51907 0.22686 0.52070 0.21148 0.51925 0.25143 0.50842 0.18619 0.51605 0.25381 0.51599 0.25352 0.51638 0.25423 0.51591 0.25223 0.47234 0.14365 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.451582 -0.264823 0.118340 0.357723 0.034603 -0.052345 0.135333 0.252685 0.310806 0.257403 -0.618093 0.073721 -0.876094 -0.824573 -0.398425 -0.376338 -0.435944 -0.405947 -0.265117 -0.264634 -0.272300 -0.261787 0.088291 0.303697 0.225946 0.278804 0.239055 0.238138 0.245613 0.245372 0.254061 0.267823 0.229317 0.305386 0.230141 0.230484 0.229389 0.231863 0.384009 0.00000 -1.24913792e+00 -3.98125551e-02 1.43709938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1750 -0.1012 0.3653 3.1975 -129.2303 -110.8742 -139.1900 -0.6483 2.0437 -0.1466 -2.7988 15.5573 -12.7585 -0.6483 2.0437 -0.1466 -101.9176 -28.9999 -15.6637 23.9248 -4.0684 12.9096 7.6551 -9.2129 1.0330 15.0191 -6788.6630 -2705.3997 -271.6657 9.0960 79.9549 -144.8015 45.1243 29.9442 -18.4755 -1374.1335 -1327.5661 -557.3392 -19.8911 5.8619 -29.3048 0 -959.0621045 8.048E-9 1.971E-5 -2.0808279,11.56647,-9.485642,-0.4820187,1.5194403,-0.1090176 C01 [X(C21H16O2)] -1.2491379 -0.0398126 0.1437099 @ 0.000021510 -0.000007239 -0.000031209 -0.000017209 -0.000024521 0.000011620 0.000012619 0.000020783 -0.000009782 0.000044116 0.000032541 -0.000005262 -0.000013067 -0.000009535 0.000001501 -0.000027002 -0.000005710 0.000003731 -0.000056712 -0.000009718 -0.000002696 0.000023074 0.000032825 0.000013561 -0.000022170 -0.000016891 0.000012634 0.000010485 -0.000027440 0.000003181 -0.000055161 -0.000001100 0.000009526 0.000070582 0.000030799 -0.000012393 0.000008920 -0.000023704 0.000008314 0.000004601 -0.000018244 0.000010216 0.000049379 -0.000018349 -0.000009386 0.000012682 -0.000028145 -0.000003258 0.000011692 0.000023222 -0.000012683 -0.000037714 0.000003703 -0.000006196 -0.000001786 -0.000011797 0.000017466 -0.000010372 0.000008725 -0.000006373 0.000015642 -0.000020314 0.000008993 -0.000005192 0.000006757 0.000000890 -0.000052860 0.000067141 0.000029368 -0.000001033 0.000002650 -0.000006344 0.000000036 -0.000014184 0.000023695 -0.000014680 -0.000002331 -0.000012932 0.000006172 0.000001214 -0.000004720 0.000003578 0.000010442 -0.000016351 0.000001297 0.000004454 0.000003879 -0.000012636 0.000009871 -0.000013116 -0.000014799 0.000014881 0.000005389 0.000006429 0.000013858 0.000006675 -0.000006680 0.000003936 -0.000001821 0.000009696 -0.000025241 0.000001177 0.000013334 0.000009816 -0.000009521 0.000010843 0.000002014 -0.000003701 -0.000006312 -0.000009043 -0.000006460 -0.000001282 -0.000013920 0.000005001 0.000019982 -0.000012209 -0.000002610 284.22349999999983 AuxInfo=1/0/N:14,13,20,19,22,21,17,15,18,16,11,6,5,9,8,10,7,4,12,3,23,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:39OO1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s7;s4;s10s11;s5;s6;s8;s7;s9;s10;s15;s17s19;s16;s18s21;s1s2s12;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000299474 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:14,13,20,19,22,21,17,15,18,16,11,6,5,9,8,10,7,4,12,3,23,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:39OO1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s7;s4;s10s11;s5;s6;s8;s7;s9;s10;s15;s17s19;s16;s18s21;s1s2s12;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14118.inp" -scrdir="/scratch/" chk=000299474-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 000299474 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000079 0.000024 0.193687 0.027714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.012278e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1759.9450132867 262 616 262 79 79 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:14,13,20,19,22,21,17,15,18,16,11,6,5,9,8,10,7,4,12,3,23,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:39OO1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s7;s4;s10s11;s5;s6;s8;s7;s9;s10;s15;s17s19;s16;s18s21;s1s2s12;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307167 0.000000 5.060653 5.275958 0.000000 4.121992 4.943590 1.459455 0.000000 6.389684 6.644105 1.422243 2.476861 0.000000 4.896961 6.136011 2.523866 1.425606 2.906090 0.000000 4.908438 4.491980 1.479319 2.507881 2.565785 3.830820 0.000000 6.921503 7.581962 2.466898 2.831655 1.441516 2.494038 3.850342 0.000000 6.298842 7.380510 2.888679 2.459541 2.527649 1.433223 4.354124 1.459431 0.000000 3.792744 3.062237 2.543871 2.912697 3.849785 4.336461 1.445849 5.008142 5.215230 0.000000 2.689061 3.663585 2.489705 1.441493 3.765060 2.477595 2.838235 4.262429 3.777059 2.466688 0.000000 2.413865 2.471057 2.903105 2.493967 4.300167 3.772281 2.500616 5.146130 4.949545 1.467271 1.388909 0.000000 7.508183 7.388134 2.591360 3.885455 1.524888 4.411221 3.111751 2.539953 3.892517 4.478929 5.021558 5.267552 0.000000 4.607519 6.336182 3.906383 2.546603 4.424195 1.521715 5.043344 3.904160 2.581934 5.218001 2.889961 4.274667 5.921078 0.000000 8.351860 8.977840 3.788355 4.271483 2.503765 3.794421 5.051814 1.440216 2.487007 6.314616 5.700982 6.559922 2.899912 5.063317 0.000000 6.186002 5.424651 2.537873 3.804253 3.065669 5.004187 1.428912 4.446330 5.256850 2.457664 4.244535 3.786067 2.995121 6.314241 5.377711 0.000000 7.340222 8.648979 4.326474 3.801113 3.821894 2.521429 5.787803 2.489826 1.441622 6.630545 4.997476 6.261806 5.023729 3.013447 2.820309 6.639766 0.000000 4.414414 2.903888 3.842321 4.336659 5.028234 5.758416 2.481930 6.293561 6.608964 1.428691 3.778085 2.535089 5.368160 6.597299 7.525913 2.811072 8.030732 0.000000 9.116593 9.997825 4.940791 5.127431 3.787691 4.298616 6.292963 2.477425 2.866539 7.483621 6.532879 7.554991 4.290317 5.270525 1.393438 6.703598 2.443396 8.756779 0.000000 8.664162 9.849971 5.160265 4.936425 4.310124 3.795315 6.606743 2.869127 2.477366 7.621112 6.234243 7.425863 5.190633 4.403052 2.444849 7.254661 1.392690 8.981428 1.430024 0.000000 6.569609 5.333489 3.832940 4.964364 4.455508 6.257775 2.477965 5.848110 6.625772 2.845122 5.103005 4.303980 4.224420 7.471104 6.753662 1.403612 8.019747 2.438763 8.090559 8.656938 0.000000 5.808704 4.226889 4.345088 5.182262 5.274164 6.579789 2.865867 6.646572 7.211798 2.466421 4.918321 3.815434 5.267260 7.598520 7.715965 2.440134 8.639642 1.402879 9.023801 9.438814 1.416979 0.000000 1.413942 1.258863 4.382374 3.825048 5.765494 4.936798 3.883250 6.561501 6.229921 2.588037 2.467654 1.486682 6.695405 5.078898 7.983847 5.041863 7.454538 3.029121 8.925173 8.690204 5.272150 4.430423 0.000000 2.229216 3.873893 3.475145 2.188085 4.635908 2.687825 3.928459 4.887600 4.108555 3.443889 1.090584 2.124870 5.968087 2.478096 6.298765 5.330663 5.114046 4.645730 6.956035 6.444729 6.156137 5.874185 2.616723 0.000000 8.265133 8.073824 3.258653 4.580964 2.213303 5.056257 3.624221 3.026678 4.420405 5.054619 5.748265 5.963354 1.108019 6.576285 3.088857 3.140996 5.439059 5.820000 4.421655 5.451168 4.279173 5.509021 7.412794 6.715418 0.000000 7.259942 6.836598 2.726969 4.107059 2.182221 4.912478 2.751874 3.443012 4.661530 3.991064 4.993553 4.957875 1.099818 6.380366 3.965134 2.472364 5.901903 4.681624 5.350293 6.190240 3.505485 4.485148 6.299797 6.002348 1.783458 0.000000 8.128432 8.113877 3.376484 4.484646 2.163582 4.787110 4.059293 2.695817 4.073051 5.345071 5.659445 6.008577 1.104468 6.244026 2.658321 4.042200 5.012454 6.265433 3.951109 4.977109 5.212918 6.209412 7.397370 6.520006 1.778285 1.773945 0.000000 5.624188 7.422240 4.709882 3.471559 4.981963 2.193339 5.952577 4.167444 2.716138 6.249499 3.975003 5.361189 6.456297 1.098574 5.093216 7.146505 2.578321 7.638576 5.004720 3.907384 8.363476 8.585747 6.163771 3.554201 7.040213 7.050219 6.678885 0.000000 4.260468 6.102793 4.305888 2.934827 4.880456 2.180801 5.362212 4.459727 3.242787 5.363834 2.965681 4.271139 6.299972 1.107115 5.616707 6.717081 3.672132 6.712880 5.847331 5.003726 7.815897 7.815203 4.872986 2.348896 7.086916 6.648276 6.529861 1.772025 0.000000 4.124291 5.948523 4.206971 2.802669 4.957035 2.183883 5.121036 4.616602 3.375861 5.101215 2.768508 4.057536 6.472496 1.104216 5.839678 6.388492 3.863924 6.391495 6.104233 5.248139 7.432644 7.443619 4.702143 2.194606 7.053747 6.859332 6.942165 1.771198 1.780416 0.000000 8.974208 9.356229 4.134438 4.915184 2.724770 4.680219 5.187205 2.192911 3.479842 6.544803 6.318679 7.005390 2.506716 6.037764 1.093070 5.243452 3.913030 7.627865 2.145506 3.429814 6.546519 7.631878 8.458199 7.030864 2.472537 3.573673 2.114167 6.145625 6.558383 6.777099 0.000000 7.060344 6.471078 2.756695 4.141169 2.778295 5.125541 2.182202 4.070788 5.083978 3.447418 4.877954 4.659698 2.421449 6.541768 4.768145 1.090966 6.373179 3.899160 6.099260 6.802142 2.149570 3.419206 6.002111 5.949049 2.240452 2.148852 3.495276 7.251216 7.045700 6.705888 4.494474 0.000000 7.238634 8.792344 4.988552 4.177873 4.716697 2.766840 6.413473 3.484433 2.198082 7.082453 5.158113 6.507102 6.013720 2.661691 3.912910 7.382705 1.092846 8.497793 3.426507 2.141431 8.727470 9.228794 7.555528 5.046262 6.459993 6.833602 6.041058 1.880841 3.306278 3.457243 5.005443 7.213529 0.000000 4.044968 2.124067 4.712826 4.966534 5.973415 6.360527 3.463636 7.177036 7.352622 2.173501 4.122550 2.749793 6.388022 7.003430 8.462253 3.902343 8.748507 1.091435 9.653039 9.781746 3.430993 2.168507 2.659238 4.804056 6.889445 5.689415 7.243070 8.077712 7.012256 6.703756 8.622122 4.989845 9.120010 0.000000 10.202040 11.033366 5.909379 6.195364 4.664713 5.394126 7.202024 3.467804 3.962025 8.449672 7.609063 8.596775 4.903396 6.338413 2.162387 7.478803 3.432506 9.679251 1.095529 2.192148 8.836638 9.852417 9.982516 8.048657 4.892373 5.972457 4.431989 6.009548 6.898281 7.173625 2.470262 6.776040 4.323613 10.608026 0.000000 9.480144 10.795312 6.231076 5.914855 5.405314 4.680388 7.681450 3.964466 3.467959 8.663245 7.152791 8.395260 6.252434 5.036579 3.434159 8.336765 2.161521 10.035377 2.192825 1.095377 9.737532 10.515817 9.608986 7.258277 6.470387 7.263406 5.982255 4.342911 5.605634 5.858102 4.328004 7.868671 2.464236 10.813458 2.522325 0.000000 7.647973 6.335459 4.704825 5.923990 5.108736 7.153705 3.463790 6.478483 7.383710 3.939559 6.161025 5.395355 4.626182 8.423065 7.217742 2.167791 8.734224 3.432955 8.562606 9.251209 1.095545 2.186029 6.341780 7.220085 4.456926 3.919694 5.579319 9.268882 8.817659 8.398227 6.869639 2.468903 9.500595 4.339449 9.213849 10.321754 0.000000 6.462758 4.614995 5.440262 6.250307 6.344741 7.654544 3.961153 7.728553 8.306538 3.455975 5.891006 4.697639 6.240068 8.628897 8.767265 3.434754 9.733354 2.167775 10.087456 10.527170 2.185547 1.095463 5.069135 6.793239 6.422760 5.401836 7.158930 9.629950 8.818432 8.424515 8.633453 4.324005 10.314422 2.498617 10.894127 11.604657 2.525021 0.000000 0.994374 2.332721 6.009265 5.112234 7.347247 5.874090 5.751300 7.905927 7.279495 4.528074 3.677471 3.256623 8.417577 5.498317 9.333956 6.968564 8.293420 4.918671 10.096920 9.625627 7.213651 6.308744 1.957930 3.194360 9.180542 8.106714 9.033639 6.476978 5.080105 4.977363 9.945417 7.893530 8.148143 4.347438 11.181764 10.421804 8.273270 6.833882 0.000000 C21H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:14,13,20,19,22,21,17,15,18,16,11,6,5,9,8,10,7,4,12,3,23,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:39OO1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s7;s4;s10s11;s5;s6;s8;s7;s9;s10;s15;s17s19;s16;s18s21;s1s2s12;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4495252 0.1860764 0.1343772 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= 14535 NPrTT= 75222 LenC2= 12748 LenP2D= 41038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.64D-05 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -958.708153466660 -958.825871842384 -0.117718375725 -958.891148586725 -0.065276744341 -958.206803335839 0.684345250887 -959.002461087320 -0.795657751481 -959.055723459471 -0.053262372151 -959.061538273564 -0.005814814093 -959.062090285954 -0.000552012390 -959.062227805574 -0.000137519620 -959.062245944174 -0.000018138600 -959.062075621166 0.000170323009 -959.062087789957 -0.000012168791 -959.062076191285 0.000011598672 -959.062089223632 -0.000013032347 -959.062089892656 -0.000000669024 -959.062089894416 -0.000000001760 -959.062089895204 -0.000000000788 -959.062089895279 -0.000000000075 -959.062089895264 0.000000000015 -959.062089895 19 9.542068151572e+02 -5.751514425788e+03 2.078300507449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 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= 780000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 2.03D+03 2.35D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 3.97D+02 3.24D+00. 117 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 2.51D+00 8.79D-02. 117 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.29D-03 2.50D-03. 88 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.93D-07 3.58D-05. 15 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 3.25D-11 1.18D-06. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 3.38D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 573 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.175 -20.097 276.013 -0.522 2.158 103.226 1025.326 -71.907 596.810 -13.611 14.163 172.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6283.900S 2018-04-19T23:39:25.000+02:00 -18.80457 -18.76267 -10.03598 -9.93068 -9.92831 -9.92639 -9.92447 -9.92445 -9.92395 -9.92348 -9.92335 -9.92253 -9.91779 -9.91416 -9.91323 -9.91273 -9.91064 -9.90666 -9.90561 -9.90473 -9.89991 -9.89747 -9.89616 -1.01113 -0.92873 -0.81400 -0.79074 -0.76167 -0.74485 -0.73168 -0.69818 -0.68202 -0.66741 -0.66084 -0.65883 -0.61338 -0.59740 -0.57667 -0.56509 -0.54599 -0.53726 -0.51190 -0.50391 -0.47541 -0.45994 -0.45230 -0.44285 -0.43329 -0.41769 -0.40308 -0.39914 -0.39758 -0.39418 -0.39116 -0.38597 -0.38012 -0.37682 -0.36874 -0.36507 -0.36204 -0.34687 -0.34260 -0.34089 -0.33690 -0.33372 -0.33007 -0.31223 -0.30610 -0.30503 -0.29156 -0.28632 -0.27479 -0.26898 -0.25485 -0.24086 -0.22912 -0.22676 -0.20524 -0.18297 -0.10742 -0.07868 -0.04280 -0.04190 -0.02400 -0.00480 0.03184 0.04312 0.05970 0.07901 0.08520 0.09957 0.10631 0.11191 0.11723 0.12286 0.12670 0.13329 0.13532 0.13619 0.14235 0.14700 0.14976 0.15650 0.16088 0.17147 0.17672 0.18809 0.19028 0.19262 0.20323 0.21038 0.21345 0.22402 0.22456 0.22969 0.23472 0.23758 0.24033 0.25172 0.26199 0.26573 0.26826 0.27854 0.28279 0.28449 0.28618 0.29172 0.29873 0.30200 0.31144 0.31520 0.32492 0.33213 0.33749 0.34078 0.34564 0.34724 0.35288 0.35482 0.35882 0.36718 0.36812 0.37439 0.37792 0.38105 0.38623 0.39066 0.39611 0.39779 0.40599 0.41076 0.41601 0.42198 0.42435 0.42854 0.43151 0.43646 0.43942 0.45126 0.45807 0.45948 0.47227 0.48191 0.48400 0.49583 0.50896 0.51578 0.52194 0.53528 0.54583 0.55155 0.55724 0.57371 0.58105 0.59092 0.60186 0.60637 0.61580 0.62287 0.63104 0.63689 0.64712 0.65786 0.66662 0.67361 0.68782 0.69913 0.70858 0.72366 0.73254 0.78671 0.79839 0.80364 0.81623 0.81873 0.85362 0.85983 0.88836 0.90740 0.92102 0.92442 0.93024 0.94633 0.96386 0.97693 0.98222 0.98830 0.99218 0.99929 1.02029 1.04403 1.06349 1.07776 1.08389 1.09020 1.10445 1.12495 1.12703 1.14765 1.15723 1.17520 1.18152 1.18893 1.21556 1.23071 1.24968 1.26128 1.28630 1.29907 1.30942 1.32139 1.36722 1.38383 1.40086 1.45991 1.48021 1.49812 1.61893 1.75805 22.25385 22.42837 22.48064 22.50164 22.55958 22.56517 22.58213 22.60223 22.63140 22.63989 22.64495 22.65669 22.68211 22.69563 22.72083 22.74601 22.76785 22.78396 22.79678 22.80351 22.84216 41.46960 41.55690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.451581 -0.264815 0.118265 0.357725 0.034625 -0.052366 0.135421 0.252709 0.310810 0.257352 -0.618026 0.073655 -0.876100 -0.824569 -0.398449 -0.376325 -0.435928 -0.405976 -0.265115 -0.264628 -0.272314 -0.261781 0.088300 0.303692 0.225951 0.278805 0.239057 0.238136 0.245612 0.245374 0.254070 0.267823 0.229306 0.305400 0.230141 0.230482 0.229390 0.231860 0.384011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C C C C C C C C C C C C C -0.067570 -0.264815 0.118265 0.357725 0.034625 -0.052366 0.135421 0.252709 0.310810 0.257352 -0.314334 0.073655 -0.132286 -0.095447 -0.144380 -0.108502 -0.206622 -0.100575 -0.034974 -0.034145 -0.042924 -0.029922 0.088300 0.00000 1.25013382e+00 -5.64876844e-02 -1.28639645e-01 4.48175168e+02 -2.00968427e+01 2.76013403e+02 -5.22228329e-01 2.15762159e+00 1.03225889e+02 -8.1547 -7.0071 -0.0004 0.0001 0.0005 4.2466 24.8358 41.3408 51.7213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5130 41.3376 51.7066 73.9777 106.0346 113.2029 128.7112 163.6462 182.6960 213.1749 235.5505 271.6610 276.3232 299.8823 323.2013 348.0447 363.8398 371.6392 379.1894 410.9263 424.8661 454.4147 465.2645 494.2923 511.4119 531.1027 555.8544 565.5539 577.8852 593.1635 604.4708 617.1416 646.9114 651.1526 677.2554 702.2816 722.2944 739.4586 762.2898 778.9218 786.6197 805.4137 812.2553 825.1269 877.4299 895.6497 930.8323 935.5987 947.9024 959.1521 975.5696 989.0282 1002.2595 1006.3237 1026.1002 1034.3443 1036.6451 1052.0133 1057.5821 1064.5746 1072.1779 1098.0862 1126.5058 1161.7809 1182.5818 1184.2900 1211.6408 1239.7256 1276.1888 1300.9203 1306.2558 1310.4221 1341.5048 1360.3980 1380.7525 1389.1913 1397.9855 1402.1142 1410.9569 1430.1131 1435.8623 1446.6314 1464.6087 1476.1984 1480.4207 1492.0360 1495.7163 1507.8671 1544.6545 1557.6017 1566.6346 1595.4919 1611.6488 1620.3572 1629.0562 2970.7957 2984.9885 3050.7230 3060.0916 3104.0984 3119.1171 3130.4675 3130.5114 3147.0035 3152.1442 3165.2546 3173.6695 3184.3231 3190.6417 3196.1165 3531.5281 2.4865 9.4542 4.0701 1.5589 3.6320 4.0172 2.9910 4.7276 4.3767 4.9914 3.7735 2.8585 2.0058 5.0775 5.0750 2.6920 4.5292 5.3266 3.0031 3.7472 3.3290 3.3336 4.7764 5.6047 3.5064 2.9143 3.4796 2.2126 4.7475 4.8192 2.6847 2.5147 5.5396 5.8783 4.9115 4.6416 4.5124 4.0605 1.3854 2.0131 2.2996 3.3844 2.6759 4.6697 1.9773 1.4099 3.4983 5.4477 1.5389 1.3651 1.3802 1.3403 1.3757 2.9200 2.6168 1.5824 1.6370 2.6084 2.0987 2.6430 2.0285 2.7272 2.0493 1.7274 1.0942 1.0841 1.9164 1.6420 1.6496 1.8714 3.8929 2.2973 4.9231 4.1585 3.8816 3.7297 1.3754 1.2107 2.3685 2.9141 3.8003 2.6836 1.4901 1.2525 1.2082 1.4296 1.2850 2.2478 4.6664 4.9178 7.4758 6.9408 5.8649 6.0849 7.5887 1.0430 1.0434 1.0934 1.0953 1.0965 1.0939 1.0865 1.0857 1.0895 1.0943 1.0930 1.0983 1.0938 1.0941 1.0900 1.0641 0.0009 0.0095 0.0064 0.0050 0.0241 0.0303 0.0292 0.0746 0.0861 0.1336 0.1234 0.1243 0.0902 0.2690 0.3123 0.1921 0.3533 0.4335 0.2544 0.3728 0.3541 0.4056 0.6092 0.8068 0.5403 0.4843 0.6334 0.4170 0.9341 0.9990 0.5779 0.5643 1.3659 1.4685 1.3273 1.3488 1.3870 1.3082 0.4743 0.7196 0.8384 1.2935 1.0402 1.8732 0.8969 0.6663 1.7859 2.8096 0.8147 0.7399 0.7739 0.7725 0.8142 1.7423 1.6233 0.9975 1.0365 1.7008 1.3831 1.7648 1.3739 1.9375 1.5322 1.3737 0.9016 0.8959 1.6576 1.4869 1.5829 1.8660 3.9136 2.3243 5.2201 4.5344 4.3601 4.2408 1.5838 1.4023 2.7781 3.5115 4.6163 3.3089 1.8833 1.6082 1.5601 1.8751 1.6938 3.0111 6.5599 7.0297 10.8105 10.4100 8.9754 9.4129 11.8656 5.4235 5.4774 5.9955 6.0428 6.2248 6.2702 6.2736 6.2688 6.3571 6.4060 6.4521 6.5175 6.5348 6.5622 6.5603 7.8191 0.0497 0.8507 0.5562 0.1700 0.0757 2.0167 1.2983 0.2547 1.2210 0.9976 2.7042 0.8465 0.8486 1.5678 0.1634 2.9077 0.6932 4.1936 0.7854 6.6076 11.2892 0.8169 1.5349 3.3176 1.3630 7.0992 23.5635 60.2311 3.5598 23.9753 46.3804 41.3643 6.7658 2.9431 12.4441 11.4229 8.5309 0.7134 96.2234 20.7201 49.7305 5.8013 6.2466 3.5860 0.2306 1.7384 13.6227 123.3104 13.5838 0.6063 5.9900 0.0240 4.0173 18.3670 2.6820 4.4621 1.1347 25.3141 24.3490 151.7562 105.0723 3.1305 35.4740 13.3609 1.6722 1.3766 12.9456 12.7105 2.4574 42.1028 17.6132 34.9640 4.5094 20.5316 35.8109 18.0583 18.0714 13.8078 1.7913 6.5796 5.4340 50.3906 10.2924 15.6194 2.8143 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