Gaussian 09 GINC-KIMIK2075 CBGUSER 000286393 EM64L-G09RevD.01 27-Mar-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 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,4,5,11,12,13,14,15,16,6,7,9,10,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV: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:32O1O1C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s8;s6;s7;s9s11;s10s12;s1s9;s2s10;s15;s16;s4;s4;s5;s5;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18193.inp" -scrdir="/scratch/" chk=000286393.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 000286393 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 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 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 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 15 16 6 7 8 5 6 19 20 7 21 22 11 12 9 10 13 15 14 16 13 23 14 24 25 26 17 18 27 28 29 30 31 32 1.2118 1.2118 1.4328 1.4328 1.4044 1.5619 1.5074 1.1048 1.1047 1.5074 1.1048 1.1047 1.369 1.369 1.4356 1.4356 1.3817 1.5033 1.3817 1.5033 1.4282 1.0857 1.4282 1.0857 1.0929 1.0929 1.4939 1.4939 1.1106 1.0955 1.0989 1.0989 1.0955 1.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 5 6 6 19 4 4 4 7 7 21 3 3 4 3 3 5 3 3 9 8 8 13 8 8 14 6 6 13 7 7 14 9 9 11 10 10 12 1 1 9 2 2 10 15 15 15 27 27 28 16 16 16 30 30 31 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 8 6 19 20 19 20 20 7 21 22 21 22 22 4 11 11 5 12 12 9 10 10 13 15 15 14 16 16 13 23 23 14 24 24 11 25 25 12 26 26 9 17 17 10 18 18 27 28 29 28 29 29 30 31 32 31 32 32 111.6263 124.187 124.1868 105.558 111.1282 111.1318 111.2468 111.2737 106.5888 105.5579 111.1288 111.1313 111.2473 111.2733 106.5887 108.6287 119.14 132.2313 108.6291 119.1399 132.2309 115.14 115.1404 129.7196 120.6382 121.4835 117.87 120.6385 121.4836 117.8697 118.0203 122.5422 119.4372 118.0207 122.5415 119.4376 122.8744 119.7406 117.3841 122.8737 119.7403 117.3852 121.3347 123.1169 115.5473 121.3354 123.118 115.5455 109.6695 113.4277 111.8876 106.5563 106.2787 108.6434 111.888 113.4275 109.669 108.6433 106.2801 106.5553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 21 21 22 22 3 3 4 4 3 3 5 5 3 3 10 10 3 3 9 9 8 8 15 15 8 8 13 13 8 8 16 16 8 8 14 14 6 6 23 23 7 7 24 24 1 1 1 9 9 9 2 2 2 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 4 11 4 11 5 12 5 12 9 10 9 10 7 21 22 7 21 22 7 21 22 3 11 3 11 3 11 3 12 3 12 3 12 13 23 13 23 14 24 14 24 13 15 13 15 14 16 14 16 11 25 11 25 1 17 1 17 12 26 12 26 2 18 2 18 9 25 9 25 10 26 10 26 27 28 29 27 28 29 30 31 32 30 31 32 0.026 -179.9795 -179.9764 0.0181 0.0233 -179.9842 -179.9744 0.0182 -0.0219 179.9787 179.9754 -0.024 0.0735 -120.649 120.8288 -120.6482 118.6294 0.1071 120.8295 0.1071 -118.4152 -0.0619 179.9446 120.5823 -59.4113 -120.7253 59.2812 -0.0603 179.9485 120.5847 -59.4064 -120.7228 59.286 -0.0296 -179.8571 179.9634 0.1359 -0.028 -179.8557 179.9624 0.1347 0.04 178.9726 -179.9608 -1.0281 0.0424 178.9766 -179.9569 -1.0227 -0.0562 179.6058 -179.0265 0.6355 -82.627 96.9882 96.3341 -84.0507 -0.0571 179.6045 -179.029 0.6326 -82.634 96.9823 96.3287 -84.055 0.0502 -179.6194 179.8831 0.2136 0.0489 -179.6202 179.8822 0.2131 98.1175 -142.8902 -19.5545 -81.4901 37.5022 160.838 -19.5319 -142.8677 98.1418 160.8594 37.5236 -81.4669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8629 LenP2D= 29074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.67D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00536 0.00688 0.00723 0.00847 0.01317 0.01406 0.01567 0.01608 0.01741 0.01789 0.01950 0.01995 0.02016 0.02072 0.02146 0.02213 0.02259 0.02899 0.03758 0.03805 0.03935 0.05602 0.05612 0.05921 0.06802 0.07004 0.07860 0.07879 0.08279 0.08308 0.08391 0.10632 0.14440 0.15798 0.15948 0.15978 0.15995 0.16000 0.16000 0.16008 0.16402 0.16504 0.22384 0.22784 0.22817 0.23518 0.24405 0.24543 0.24699 0.24760 0.24958 0.24994 0.25335 0.25586 0.26318 0.30234 0.30681 0.31635 0.32073 0.32301 0.32546 0.32796 0.33065 0.33151 0.33159 0.33165 0.33168 0.33725 0.33805 0.33870 0.34232 0.34437 0.34496 0.34765 0.35313 0.35352 0.35863 0.38110 0.39267 0.39326 0.40654 0.43642 0.47543 0.48231 0.49785 0.50060 0.60358 0.86704 0.99133 RFO step: Lambda=-4.26433246D-07. 1 2 0.00098926 0.00000049 0.00000087 0.00000082 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 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 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 2.39347 2.39346 2.69795 2.69795 2.70052 2.97624 2.88300 2.08945 2.09007 2.88300 2.08945 2.09007 2.63471 2.63471 2.73768 2.73768 2.66606 2.84999 2.66606 2.84999 2.70535 2.06945 2.70534 2.06945 2.07081 2.07081 2.86862 2.86861 2.09461 2.08331 2.08126 2.08127 2.08332 2.09460 1.94529 2.16895 2.16895 1.83076 1.94735 1.94154 1.94671 1.93857 1.86079 1.83076 1.94735 1.94154 1.94671 1.93857 1.86079 1.90876 2.07259 2.30179 1.90876 2.07259 2.30179 2.02362 2.02361 2.23596 2.07809 2.13180 2.06394 2.07810 2.13181 2.06393 2.06644 2.12773 2.08869 2.06644 2.12773 2.08869 2.15284 2.07161 2.05734 2.15283 2.07160 2.05736 2.09524 2.11148 2.07615 2.09528 2.11151 2.07613 1.85253 1.98483 1.92599 1.87361 1.89373 1.92882 1.92602 1.98484 1.85245 1.92882 1.89375 1.87363 -0.00959 3.14140 3.13201 -0.00019 -0.00959 3.14141 3.13199 -0.00019 0.06831 -3.07329 -3.07328 0.06831 -0.02806 -2.13833 2.06928 -2.13833 2.03458 -0.04099 2.06928 -0.04099 -2.11656 0.02373 -3.12893 2.13442 -1.01824 -2.07558 1.05494 0.02373 -3.12894 2.13442 -1.01825 -2.07558 1.05493 -0.04169 3.12727 3.11182 -0.00241 -0.04169 3.12726 3.11183 -0.00241 -0.09338 2.89907 3.04822 -0.24252 -0.09337 2.89916 3.04821 -0.24244 0.05722 3.14071 -2.94104 0.14245 -0.71545 2.39960 2.27815 -0.88999 0.05721 3.14074 -2.94114 0.14239 -0.71620 2.40077 2.27750 -0.88872 0.01343 -3.07050 3.12828 0.04435 0.01343 -3.07054 3.12830 0.04432 1.67780 -2.54951 -0.37069 -1.43700 0.61888 2.79770 -0.36966 -2.54851 1.67881 2.79680 0.61795 -1.43791 0.00010 0.00010 0.00000 0.00000 0.00018 0.00003 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00009 0.00009 0.00002 0.00002 0.00011 0.00010 0.00011 0.00012 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00005 -0.00004 0.00009 0.00003 0.00010 -0.00012 0.00002 0.00008 -0.00010 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00005 0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00009 -0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00004 0.00003 -0.00004 -0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00002 -0.00002 0.00020 0.00003 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00007 0.00022 0.00007 0.00023 -0.00004 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00009 -0.00008 0.00006 0.00002 -0.00005 -0.00005 0.00001 0.00007 -0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00007 0.00000 -0.00005 0.00005 -0.00002 -0.00006 0.00007 0.00000 -0.00005 0.00005 0.00002 0.00008 -0.00010 0.00002 0.00008 -0.00010 -0.00012 -0.00011 0.00023 0.00013 0.00028 -0.00038 0.00012 0.00026 -0.00036 -0.00004 -0.00006 0.00009 -0.00003 -0.00006 0.00009 -0.00003 -0.00004 0.00008 -0.00003 -0.00003 0.00006 -0.00004 0.00023 -0.00016 -0.00007 0.00020 -0.00015 0.00009 -0.00014 0.00008 -0.00015 0.00005 0.00008 0.00006 -0.00015 0.00014 0.00008 0.00004 -0.00017 0.00012 0.00029 0.00012 0.00029 0.00013 0.00029 0.00013 0.00029 -0.00055 -0.00054 -0.00055 -0.00055 0.00037 0.00040 0.00033 0.00040 0.00044 0.00037 0.00033 0.00037 0.00030 -0.00031 -0.00050 -0.00039 -0.00058 -0.00035 -0.00054 -0.00031 -0.00050 -0.00039 -0.00058 -0.00035 -0.00054 0.00017 0.00025 0.00038 0.00046 0.00018 0.00026 0.00038 0.00046 0.00034 0.00053 0.00033 0.00053 0.00033 0.00047 0.00034 0.00047 0.00011 0.00028 -0.00013 0.00004 -0.00149 -0.00031 -0.00126 -0.00008 0.00011 0.00025 -0.00007 0.00007 -0.00081 -0.00136 -0.00064 -0.00119 -0.00037 -0.00054 -0.00045 -0.00062 -0.00037 -0.00051 -0.00046 -0.00060 0.00170 0.00149 0.00156 0.00051 0.00030 0.00037 0.00069 0.00065 0.00085 0.00124 0.00120 0.00140 0.00012 0.00012 -0.00003 -0.00003 0.00019 0.00011 0.00007 -0.00001 0.00001 0.00007 -0.00001 0.00001 0.00017 0.00017 -0.00008 -0.00008 0.00018 0.00015 0.00018 0.00015 0.00002 0.00005 0.00002 0.00005 -0.00002 -0.00002 0.00007 0.00007 -0.00005 0.00003 0.00008 0.00008 0.00003 -0.00005 -0.00001 0.00001 0.00001 -0.00004 0.00004 0.00007 0.00003 -0.00010 0.00000 -0.00004 0.00004 0.00007 0.00003 -0.00010 0.00000 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00008 -0.00001 -0.00003 0.00008 -0.00003 -0.00006 0.00008 -0.00003 -0.00006 0.00008 0.00001 -0.00007 0.00005 0.00001 -0.00007 0.00005 0.00001 -0.00025 0.00026 0.00001 -0.00026 0.00026 0.00033 0.00022 -0.00009 -0.00014 -0.00017 -0.00015 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0.00065 -0.00004 0.00012 -0.00085 0.00104 -0.00031 0.00158 0.00050 0.00062 0.00004 0.00015 -0.00016 -0.00015 0.00031 0.00031 -0.00059 -0.00074 -0.00073 -0.00088 -0.00060 -0.00070 -0.00075 -0.00085 0.00072 0.00067 0.00063 -0.00119 -0.00124 -0.00128 -0.00033 -0.00026 -0.00023 -0.00033 -0.00026 -0.00023 2.39354 2.39353 2.69789 2.69789 2.70092 2.97638 2.88310 2.08943 2.09007 2.88310 2.08943 2.09007 2.63489 2.63489 2.73757 2.73757 2.66631 2.85036 2.66631 2.85037 2.70532 2.06950 2.70532 2.06950 2.07080 2.07080 2.86860 2.86860 2.09462 2.08337 2.08129 2.08129 2.08337 2.09462 1.94527 2.16896 2.16896 1.83070 1.94732 1.94168 1.94675 1.93842 1.86085 1.83071 1.94732 1.94168 1.94675 1.93842 1.86085 1.90882 2.07267 2.30164 1.90882 2.07267 2.30164 2.02350 2.02350 2.23619 2.07822 2.13204 2.06364 2.07822 2.13204 2.06364 2.06638 2.12761 2.08887 2.06638 2.12761 2.08887 2.15282 2.07150 2.05747 2.15282 2.07150 2.05747 2.09522 2.11146 2.07625 2.09522 2.11146 2.07624 1.85295 1.98491 1.92597 1.87331 1.89361 1.92876 1.92597 1.98491 1.85294 1.92876 1.89362 1.87331 -0.00956 -3.14133 3.13204 0.00027 -0.00955 -3.14131 3.13204 0.00027 0.06776 -3.07385 -3.07383 0.06776 -0.02794 -2.13820 2.06926 -2.13821 2.03472 -0.04100 2.06926 -0.04100 -2.11672 0.02364 -3.12952 2.13428 -1.01888 -2.07573 1.05429 0.02363 -3.12953 2.13427 -1.01889 -2.07574 1.05429 -0.04157 3.12753 3.11247 -0.00161 -0.04157 3.12753 3.11248 -0.00161 -0.09330 2.89965 3.04830 -0.24193 -0.09330 2.89967 3.04828 -0.24193 0.05772 3.14136 -2.94108 0.14256 -0.71630 2.40064 2.27784 -0.88841 0.05772 3.14136 -2.94110 0.14254 -0.71635 2.40061 2.27781 -0.88841 0.01284 -3.07124 3.12755 0.04347 0.01284 -3.07124 3.12755 0.04347 1.67851 -2.54884 -0.37006 -1.43819 0.61764 2.79643 -0.36999 -2.54877 1.67859 2.79647 0.61769 -1.43814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000036 0.004565 0.000989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.425308e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 15 16 6 7 8 5 6 19 20 7 21 22 11 12 9 10 13 15 14 16 13 23 14 24 25 26 17 18 27 28 29 30 31 32 1.2666 1.2666 1.4277 1.4277 1.4291 1.575 1.5256 1.1057 1.106 1.5256 1.1057 1.106 1.3942 1.3942 1.4487 1.4487 1.4108 1.5082 1.4108 1.5081 1.4316 1.0951 1.4316 1.0951 1.0958 1.0958 1.518 1.518 1.1084 1.1024 1.1014 1.1014 1.1024 1.1084 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 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 6 6 7 5 5 5 6 6 19 4 4 4 7 7 21 3 3 4 3 3 5 3 3 9 8 8 13 8 8 14 6 6 13 7 7 14 9 9 11 10 10 12 1 1 9 2 2 10 15 15 15 27 27 28 16 16 16 30 30 31 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 8 6 19 20 19 20 20 7 21 22 21 22 22 4 11 11 5 12 12 9 10 10 13 15 15 14 16 16 13 23 23 14 24 24 11 25 25 12 26 26 9 17 17 10 18 18 27 28 29 28 29 29 30 31 32 31 32 32 111.4566 124.2716 124.2718 104.8947 111.5748 111.2421 111.5385 111.0717 106.6155 104.8948 111.5748 111.242 111.5385 111.0718 106.6155 109.3637 118.7505 131.8829 109.3637 118.7507 131.8827 115.9448 115.9442 128.111 119.066 122.1429 118.2552 119.0666 122.1438 118.2545 118.3985 121.9099 119.6732 118.3982 121.91 119.6734 123.3484 118.6943 117.8771 123.3483 118.6938 117.8778 120.0487 120.9789 118.9546 120.0507 120.9807 118.9532 106.142 113.7226 110.3509 107.3498 108.5029 110.5133 110.3528 113.7228 106.1375 110.5135 108.5036 107.351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 7 8 8 6 6 8 8 6 6 7 7 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 21 21 22 22 3 3 4 4 3 3 5 5 3 3 10 10 3 3 9 9 8 8 15 15 8 8 13 13 8 8 16 16 8 8 14 14 6 6 23 23 7 7 24 24 1 1 1 9 9 9 2 2 2 10 10 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 4 11 4 11 5 12 5 12 9 10 9 10 7 21 22 7 21 22 7 21 22 3 11 3 11 3 11 3 12 3 12 3 12 13 23 13 23 14 24 14 24 13 15 13 15 14 16 14 16 11 25 11 25 1 17 1 17 12 26 12 26 2 18 2 18 9 25 9 25 10 26 10 26 27 28 29 27 28 29 30 31 32 30 31 -0.5497 -180.0111 179.4507 -0.0107 -0.5495 -180.0105 179.4501 -0.0109 3.9138 -176.0866 -176.0858 3.9139 -1.6077 -122.5174 118.5611 -122.5174 116.573 -2.3486 118.561 -2.3487 -121.2702 1.3598 -179.2745 122.2933 -58.3409 -118.9222 60.4436 1.3597 -179.2751 122.2933 -58.3415 -118.9222 60.443 -2.3886 179.1796 178.2939 -0.1379 -2.3886 179.1789 178.2945 -0.138 -5.3501 166.1042 174.6503 -13.8954 -5.35 166.1097 174.6496 -13.8907 3.2784 179.9492 -168.5093 8.1616 -40.9923 137.4868 130.5283 -50.9926 3.2781 179.9513 -168.5149 8.1583 -41.035 137.5538 130.4911 -50.9201 0.7695 -175.9268 179.2374 2.541 0.7698 -175.9289 179.2383 2.5396 96.1307 -146.0761 -21.2389 -82.3338 35.4594 160.2966 -21.1799 -146.0191 96.189 160.2449 35.4057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,4,5,11,12,13,14,15,16,6,7,9,10,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV: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:32O1O1C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s8;s6;s7;s9s11;s10s12;s1s9;s2s10;s15;s16;s4;s4;s5;s5;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.530234 0.000000 4.493630 4.493687 0.000000 6.507503 6.838182 2.388525 0.000000 6.838124 6.507540 2.388521 1.561856 0.000000 5.055022 5.678625 1.432813 1.507400 2.444296 0.000000 5.678556 5.055051 1.432802 2.444293 1.507400 2.370464 0.000000 3.249308 3.249356 1.404374 3.743980 3.743975 2.507293 2.507280 0.000000 2.371295 3.599998 2.397144 4.302904 4.751272 2.821679 3.758087 1.435615 0.000000 3.599936 2.371306 2.397136 4.751268 4.302897 3.758089 2.821671 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 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0.78018 0.12241 0.14759 0.24122 1.17435 0.81399 0.75116 0.54546 0.91913 0.94205 0.76583 0.10147 0.13814 0.25137 1.17435 0.81399 0.75116 0.54545 0.91913 0.94205 0.76584 0.10151 0.13813 0.25135 1.17456 0.81364 0.79326 0.38875 0.92498 0.66514 0.90030 0.11634 0.16343 0.03426 1.17456 0.81364 0.79326 0.38874 0.92494 0.66512 0.90035 0.11631 0.16343 0.03431 1.17415 0.81422 0.72819 0.70356 0.92839 0.94140 0.89055 0.21279 0.23804 0.16441 1.17415 0.81422 0.72819 0.70356 0.92844 0.94140 0.89050 0.21287 0.23803 0.16434 0.51137 0.25046 0.51146 0.25092 0.51137 0.25046 0.51146 0.25092 0.51979 0.22707 0.51979 0.22707 0.51739 0.24200 0.51739 0.24199 0.49364 0.20464 0.51011 0.24336 0.50719 0.24324 0.50719 0.24324 0.51010 0.24337 0.49364 0.20464 -4.2624 0.0000 0.0016 4.2624 -101.0706 -93.4213 -109.3053 -0.0028 -0.0025 -7.8147 0.1951 7.8445 -8.0396 -0.0028 -0.0025 -7.8147 -75.5509 0.0443 0.0646 -12.2317 -0.0019 0.0381 -8.6340 0.0363 0.0250 -21.9905 -3194.5585 -1620.1020 -384.9903 -0.0138 0.5170 0.0530 43.7649 0.5481 50.5203 -811.1493 -612.8941 -386.4763 -43.0739 0.1695 0.0706 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,4,5,11,12,13,14,15,16,6,7,9,10,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV: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:32O1O1C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s8;s6;s7;s9s11;s10s12;s1s9;s2s10;s15;s16;s4;s4;s5;s5;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.968294 0.000000 4.329643 4.329817 0.000000 6.478881 6.648578 2.410432 0.000000 6.648403 6.478916 2.410432 1.574958 0.000000 5.059983 5.389605 1.427692 1.525618 2.458301 0.000000 5.389339 5.059990 1.427693 2.458301 1.525617 2.359623 0.000000 3.027016 3.027283 1.429056 3.789940 3.789940 2.525530 2.525533 0.000000 2.406594 3.169510 2.439776 4.372378 4.817261 2.870715 3.791370 1.448716 0.000000 3.168998 2.406615 2.439769 4.817254 4.372368 3.791363 2.870706 1.448717 2.605425 0.000000 4.743857 5.438361 2.428384 2.666735 3.839323 1.394227 3.657241 2.903332 2.502103 4.342060 0.000000 5.437960 4.743720 2.428388 3.839322 2.666732 3.657242 1.394228 2.903340 4.342069 2.502100 4.844648 0.000000 3.523420 4.456870 2.762323 3.912294 4.800561 2.427335 4.182501 2.464769 1.410818 3.845676 1.431607 5.086142 0.000000 4.456358 3.523235 2.762321 4.800558 3.912288 4.182499 2.427331 2.464774 3.845679 1.410816 5.086138 1.431606 4.917756 0.000000 1.266568 2.822054 3.839414 5.860450 6.238004 4.360498 5.088445 2.588079 1.508151 3.161720 3.845386 5.376766 2.505884 4.549471 0.000000 2.821326 1.266567 3.839423 6.238020 5.860456 5.088461 4.360500 2.588088 3.161729 1.508148 5.376783 3.845382 4.549488 2.505871 3.026587 0.000000 2.426480 3.343742 5.012920 6.843325 7.391854 5.321532 6.323636 3.841099 2.606822 4.417959 4.531760 6.670538 3.115156 5.825874 1.518006 4.014291 0.000000 3.344393 2.426497 5.013032 7.391910 6.843117 6.323883 5.321307 3.841420 4.418659 2.606796 6.671029 4.531243 5.826568 3.114587 4.015324 1.518001 5.002355 0.000000 6.916736 7.468898 3.183678 1.105687 2.232425 2.188295 3.239627 4.498232 4.941911 5.568871 3.034404 4.574358 4.338942 5.558557 6.367807 6.999198 7.376522 8.068755 0.000000 7.212782 7.120033 3.157188 1.106016 2.228452 2.182685 3.208788 4.468345 4.951913 5.503518 3.038331 4.537512 4.351978 5.502016 6.456404 6.857346 7.266601 8.109698 1.773469 0.000000 7.468672 6.916690 3.183677 2.232425 1.105687 3.239627 2.188293 4.498234 5.568881 4.941906 4.574361 3.034403 5.558564 4.338939 6.999200 6.367832 8.068585 7.376129 2.960312 2.382631 0.000000 7.119881 7.212823 3.157189 2.228451 1.106016 3.208788 2.182685 4.468344 5.503521 4.951901 4.537510 3.038325 5.502016 4.351969 6.857309 6.456387 8.109715 7.266416 2.382629 2.979243 1.773469 0.000000 5.631069 6.437988 3.439821 2.998702 4.424317 2.181108 4.540181 3.997711 3.477852 5.436695 1.095104 5.809814 2.191119 6.151138 4.689668 6.446711 5.171247 7.746118 3.115896 3.129597 5.090706 5.059346 0.000000 6.437564 5.630857 3.439825 4.424317 2.998700 4.540183 2.181111 3.997719 5.436704 3.477850 5.809814 1.095105 6.151143 2.191120 6.446690 4.689662 7.745589 5.170533 5.090701 5.059351 3.115899 3.129589 6.719774 0.000000 3.755735 4.976826 3.857339 4.819395 5.835089 3.407252 5.275902 3.454781 2.162365 4.753237 2.171955 6.166960 1.095823 5.919063 2.681061 5.237463 2.817308 6.463362 5.130916 5.169244 6.585686 6.511246 2.486547 7.237699 0.000000 4.976222 3.755405 3.857342 5.835094 4.819400 5.275904 3.407257 3.454783 4.753233 2.162360 6.166957 2.171963 5.919061 1.095826 5.237433 2.681030 6.462507 2.816308 6.585683 6.511261 5.130933 5.169240 7.237697 2.486561 6.880716 0.000000 2.949700 2.763676 5.204283 7.130342 7.558936 5.648445 6.421017 3.986768 3.005797 4.340134 4.999775 6.643882 3.672237 5.712665 2.113887 3.719755 1.108419 4.769456 7.797268 7.467727 8.114363 8.359979 5.694900 7.684748 3.541946 6.251146 0.000000 3.293459 4.176898 5.116782 6.624592 7.387932 5.129976 6.503230 4.172317 2.799170 5.020760 4.120284 7.055204 2.776586 6.392340 2.205960 4.854758 1.102442 5.971181 7.109599 6.936408 8.046924 8.143704 4.563955 8.146007 2.175977 7.140159 1.781225 0.000000 2.583164 3.944372 5.931793 7.790162 8.322989 6.264836 7.219961 4.710012 3.506626 5.152464 5.446688 7.490690 4.016044 6.557662 2.163372 4.569565 1.101357 5.287298 8.251743 8.269637 9.049803 8.973877 6.036979 8.550704 3.590401 7.107126 1.793433 1.810891 0.000000 3.945284 2.583065 5.931773 8.322883 7.789745 7.220097 6.264423 4.710249 5.153184 3.506507 7.491140 5.445970 6.558384 4.015343 4.570796 2.163392 5.287389 1.101359 9.049852 8.973662 8.251077 8.269268 8.551205 6.036021 7.108084 3.589277 4.884325 6.308523 5.471525 0.000000 4.177428 3.293291 5.116451 7.387469 6.623861 6.503002 5.129267 4.172277 5.021112 2.798883 7.055246 4.119290 6.392642 2.775621 4.855521 2.205962 5.971010 1.102446 8.046605 8.143126 7.108634 6.935741 8.146071 4.562741 7.140642 2.174502 5.769534 6.888904 6.308400 1.810897 0.000000 2.765045 2.950050 5.205067 7.559747 7.130770 6.422038 5.648791 3.987707 4.341551 3.006128 6.645205 4.999651 5.714166 3.671947 3.721407 2.113820 4.770243 1.108416 8.115302 8.360745 7.797499 7.468129 7.686144 5.694492 6.252814 3.541029 4.755057 5.770571 4.884990 1.793442 1.781241 0.000000 0.6681287 0.3922411 0.2647396 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8596 LenP2D= 28731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.69D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -767.200392958862 -767.222135125458 -0.021742166596 -767.429279561526 -0.207144436068 -767.486853427692 -0.057573866166 -767.529566549236 -0.042713121545 -767.531549019987 -0.001982470751 -767.531857176630 -0.000308156642 -767.531872523641 -0.000015347012 -767.531932185513 -0.000059661872 -767.531931800430 0.000000385083 -767.531932655629 -0.000000855199 -767.531932724533 -0.000000068904 -767.531932768658 -0.000000044124 -767.531932771867 -0.000000003210 -767.531932771925 -0.000000000058 -767.531932771944 -0.000000000018 -767.531932771957 -0.000000000013 -767.531932772 17 7.647330951892e+02 -4.331810631199e+03 1.527562848389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67695859e+00 -1.26973121e-05 6.32079023e-04 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 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 0.040310124 0.002271165 -0.064891278 0.040361295 -0.002271102 0.064861807 -0.020603024 -0.000003551 0.000010114 -0.009939802 -0.003647178 0.000089279 -0.009939664 0.003648320 -0.000084984 -0.002070669 0.021746222 -0.000390724 -0.002072341 -0.021737216 0.000391840 0.002451906 -0.000007226 -0.000002366 0.008795734 0.010807113 -0.000156626 0.008796987 -0.010795867 0.000150017 0.007117278 -0.012516604 -0.000306702 0.007109777 0.012513653 0.000300868 -0.007323608 -0.014215427 0.001197473 -0.007315396 0.014207347 -0.001190782 -0.034055690 -0.004443411 0.054335342 -0.034100324 0.004444951 -0.054312134 0.013940690 -0.001911545 0.017014706 0.013925218 0.001897257 -0.017027063 -0.000885327 -0.000724542 -0.000299857 -0.000941230 -0.000711893 0.000343316 -0.000885168 0.000724455 0.000301359 -0.000940851 0.000711709 -0.000341224 -0.003685374 -0.005245751 -0.000033367 -0.003684284 0.005245892 0.000036465 0.003028952 -0.001592631 0.000329574 0.003028573 0.001593844 -0.000332113 -0.002713118 -0.001136346 -0.001804850 -0.005462144 -0.002496956 0.001602949 0.002960348 -0.001095440 -0.003173349 0.002965816 0.001094946 0.003170952 -0.005464425 0.002501246 -0.001598280 -0.002710259 0.001144567 0.001809639 0.064891278 0.015844294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.554311509042 -767.554363478681 -0.000051969639 -767.554363322675 0.000000156006 -767.554363537284 -0.000000214609 -767.554363560796 -0.000000023512 -767.554363563908 -0.000000003111 -767.554363564107 -0.000000000199 -767.554363564150 -0.000000000043 -767.554363564146 0.000000000004 -767.554363564 9 7.637351067054e+02 -4.301944800862e+03 1.513441469789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85915 0.97358 0.88330 1.26687 1.04969 1.04967 0.39319 0.35270 0.27085 1.13253 0.85915 0.97358 0.88328 1.26671 1.04985 1.04967 0.39308 0.35275 0.27092 1.17431 0.81361 0.75137 0.50211 0.92836 0.91423 0.78634 -0.02532 0.11131 0.23326 1.17426 0.81418 0.72142 0.66192 0.88146 0.86318 0.92779 0.13133 0.13972 0.23513 1.17426 0.81418 0.72142 0.66192 0.88146 0.86319 0.92777 0.13133 0.13974 0.23513 1.17442 0.81373 0.76076 0.40469 0.89742 0.92490 0.75363 -0.12548 -0.09164 0.17705 1.17442 0.81373 0.76076 0.40468 0.89742 0.92489 0.75363 -0.12548 -0.09166 0.17706 1.17433 0.81369 0.75210 0.47153 0.91578 0.91313 0.77620 -0.16261 -0.11487 0.18100 1.17434 0.81378 0.75242 0.46848 0.90342 0.90430 0.79495 -0.08317 -0.18837 0.18448 1.17434 0.81378 0.75242 0.46849 0.90342 0.90431 0.79494 -0.08329 -0.18835 0.18455 1.17434 0.81405 0.74537 0.57907 0.91062 0.92990 0.78679 0.12507 0.14747 0.23985 1.17434 0.81405 0.74537 0.57908 0.91063 0.92991 0.78678 0.12511 0.14750 0.23982 1.17441 0.81398 0.75390 0.55670 0.91816 0.92931 0.75322 0.12794 0.13715 0.24518 1.17441 0.81398 0.75389 0.55670 0.91817 0.92930 0.75323 0.12797 0.13709 0.24519 1.17467 0.81372 0.79244 0.39824 0.89710 0.73429 0.80965 0.10498 0.13381 0.05701 1.17467 0.81372 0.79243 0.39827 0.89707 0.73435 0.80961 0.10497 0.13389 0.05697 1.17419 0.81426 0.72770 0.71256 0.91573 0.91383 0.91103 0.19722 0.20064 0.21018 1.17419 0.81426 0.72770 0.71259 0.91582 0.91374 0.91106 0.19726 0.20054 0.21021 0.51050 0.25030 0.51023 0.24932 0.51050 0.25030 0.51023 0.24932 0.51547 0.23816 0.51547 0.23816 0.51625 0.25828 0.51625 0.25832 0.49711 0.22199 0.51018 0.26322 0.50578 0.24645 0.50578 0.24645 0.51018 0.26321 0.49712 0.22205 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 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 -0.231527 -0.231528 -0.189566 -0.550394 -0.550398 0.310521 0.310552 0.279712 0.275371 0.275385 -0.452534 -0.452595 -0.409939 -0.409926 0.084096 0.084052 -0.777350 -0.777367 0.239199 0.240452 0.239199 0.240451 0.246364 0.246366 0.225476 0.225435 0.280908 0.226602 0.247767 0.247774 0.226617 0.280827 0.00000 -1.87262563e+00 1.55986627e-04 7.78848019e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7597 0.0004 0.0020 4.7597 -98.0092 -88.6950 -110.5004 -0.0015 -0.0046 -8.6739 1.0590 10.3732 -11.4322 -0.0015 -0.0046 -8.6739 -65.9272 0.0694 0.0847 5.0510 0.0193 0.0387 -10.0562 0.0429 0.0220 -13.3443 -3215.3659 -1751.9043 -378.2999 0.0411 0.5333 0.0637 135.0655 0.6125 201.0844 -799.6987 -630.1129 -392.4000 14.8349 0.1709 0.0727 0 -767.5543636 7.73E-9 6.121E-5 0.7873514,7.7122224,-8.4995738,-0.0011511,-0.0034128,-6.4488552 C01 [X(C16H14O2)] -1.8726256 0.000156 0.0007788 @ 0.000039306 -0.000025227 -0.000118768 0.000049740 -0.000036357 0.000080939 -0.000159144 -0.000000792 0.000002941 -0.000045767 -0.000032936 0.000032003 -0.000045956 0.000032513 -0.000032247 0.000003180 0.000099962 -0.000060145 0.000003582 -0.000098906 0.000059679 0.000212942 0.000007524 -0.000002145 -0.000107130 0.000089561 -0.000106835 -0.000096234 -0.000147818 0.000070258 0.000048816 -0.000089643 0.000045868 0.000048426 0.000085881 -0.000040972 -0.000050214 -0.000094609 0.000030619 -0.000049038 0.000097391 -0.000031247 0.000097307 0.000075122 0.000203599 0.000051057 0.000113354 -0.000089142 -0.000047434 -0.000001002 -0.000084652 -0.000024083 -0.000067657 0.000048602 0.000004088 0.000004498 -0.000003304 0.000009866 -0.000016657 0.000002560 0.000004246 -0.000004648 0.000003512 0.000009627 0.000016693 -0.000002536 -0.000027742 -0.000016280 -0.000022391 -0.000027237 0.000016187 0.000022799 0.000022723 0.000005141 0.000020360 0.000012310 -0.000008530 -0.000018205 0.000010489 -0.000031835 0.000017108 -0.000001670 -0.000025969 0.000030463 0.000016396 -0.000011237 -0.000005605 0.000011580 0.000005885 0.000007969 0.000004244 0.000013554 -0.000026975 0.000021721 0.000046836 -0.000034110 224.1699999999999 AuxInfo=1/0/N:17,18,4,5,11,12,13,14,15,16,6,7,9,10,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV: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:32O1O1C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s8;s6;s7;s9s11;s10s12;s1s9;s2s10;s15;s16;s4;s4;s5;s5;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000286393 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,4,5,11,12,13,14,15,16,6,7,9,10,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV: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:32O1O1C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s8;s6;s7;s9s11;s10s12;s1s9;s2s10;s15;s16;s4;s4;s5;s5;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18946.inp" -scrdir="/scratch/" chk=000286393-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 000286393 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 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 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 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 (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| 0.000282 0.000076 0.048803 0.013900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.773601e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.2138244139 208 488 208 63 63 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 32 32 32 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,4,5,11,12,13,14,15,16,6,7,9,10,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV: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:32O1O1C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s8;s6;s7;s9s11;s10s12;s1s9;s2s10;s15;s16;s4;s4;s5;s5;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.968294 0.000000 4.329644 4.329818 0.000000 6.478881 6.648579 2.410432 0.000000 6.648403 6.478916 2.410431 1.574957 0.000000 5.059984 5.389606 1.427691 1.525619 2.458301 0.000000 5.389340 5.059990 1.427693 2.458301 1.525617 2.359623 0.000000 3.027016 3.027284 1.429056 3.789940 3.789940 2.525530 2.525533 0.000000 2.406594 3.169510 2.439777 4.372378 4.817261 2.870715 3.791371 1.448717 0.000000 3.168998 2.406615 2.439770 4.817255 4.372368 3.791364 2.870707 1.448718 2.605426 0.000000 4.743857 5.438361 2.428384 2.666736 3.839323 1.394228 3.657241 2.903331 2.502103 4.342061 0.000000 5.437960 4.743720 2.428388 3.839322 2.666732 3.657242 1.394228 2.903341 4.342069 2.502100 4.844648 0.000000 3.523419 4.456869 2.762323 3.912295 4.800561 2.427335 4.182501 2.464768 1.410817 3.845676 1.431607 5.086142 0.000000 4.456358 3.523235 2.762322 4.800558 3.912289 4.182499 2.427331 2.464775 3.845679 1.410816 5.086138 1.431607 4.917756 0.000000 1.266568 2.822054 3.839414 5.860451 6.238004 4.360498 5.088445 2.588079 1.508150 3.161720 3.845386 5.376766 2.505884 4.549471 0.000000 2.821327 1.266568 3.839423 6.238020 5.860456 5.088461 4.360500 2.588089 3.161729 1.508147 5.376783 3.845382 4.549488 2.505870 3.026588 0.000000 2.426480 3.343742 5.012921 6.843326 7.391854 5.321532 6.323636 3.841099 2.606822 4.417959 4.531760 6.670538 3.115155 5.825874 1.518007 4.014291 0.000000 3.344393 2.426497 5.013033 7.391910 6.843117 6.323883 5.321307 3.841421 4.418659 2.606795 6.671029 4.531243 5.826568 3.114587 4.015324 1.518001 5.002355 0.000000 6.916736 7.468898 3.183678 1.105687 2.232425 2.188295 3.239627 4.498231 4.941912 5.568871 3.034404 4.574358 4.338942 5.558557 6.367806 6.999197 7.376522 8.068755 0.000000 7.212783 7.120033 3.157187 1.106017 2.228452 2.182685 3.208788 4.468345 4.951914 5.503519 3.038331 4.537513 4.351978 5.502017 6.456404 6.857346 7.266601 8.109699 1.773470 0.000000 7.468672 6.916690 3.183677 2.232424 1.105687 3.239627 2.188293 4.498234 5.568881 4.941906 4.574361 3.034403 5.558564 4.338940 6.999200 6.367832 8.068585 7.376129 2.960312 2.382631 0.000000 7.119881 7.212822 3.157188 2.228449 1.106016 3.208787 2.182685 4.468343 5.503521 4.951901 4.537509 3.038325 5.502016 4.351969 6.857308 6.456386 8.109714 7.266416 2.382628 2.979243 1.773468 0.000000 5.631069 6.437989 3.439821 2.998703 4.424318 2.181109 4.540182 3.997711 3.477852 5.436696 1.095105 5.809814 2.191119 6.151139 4.689668 6.446711 5.171247 7.746118 3.115896 3.129598 5.090706 5.059345 0.000000 6.437565 5.630858 3.439825 4.424317 2.998700 4.540183 2.181111 3.997720 5.436704 3.477851 5.809814 1.095105 6.151143 2.191120 6.446691 4.689662 7.745590 5.170534 5.090701 5.059351 3.115899 3.129589 6.719775 0.000000 3.755734 4.976825 3.857339 4.819395 5.835089 3.407252 5.275902 3.454780 2.162365 4.753237 2.171954 6.166960 1.095823 5.919063 2.681060 5.237463 2.817308 6.463362 5.130916 5.169244 6.585686 6.511245 2.486547 7.237699 0.000000 4.976222 3.755406 3.857342 5.835094 4.819400 5.275904 3.407257 3.454784 4.753234 2.162360 6.166957 2.171963 5.919061 1.095826 5.237434 2.681030 6.462508 2.816309 6.585682 6.511261 5.130932 5.169239 7.237697 2.486561 6.880715 0.000000 2.949700 2.763676 5.204283 7.130342 7.558936 5.648445 6.421016 3.986768 3.005796 4.340134 4.999774 6.643882 3.672236 5.712664 2.113887 3.719756 1.108419 4.769457 7.797268 7.467727 8.114363 8.359978 5.694900 7.684748 3.541945 6.251146 0.000000 3.293458 4.176897 5.116782 6.624592 7.387932 5.129976 6.503229 4.172316 2.799169 5.020760 4.120284 7.055204 2.776585 6.392339 2.205960 4.854758 1.102442 5.971180 7.109599 6.936408 8.046923 8.143704 4.563955 8.146007 2.175977 7.140159 1.781225 0.000000 2.583164 3.944372 5.931793 7.790162 8.322989 6.264836 7.219961 4.710012 3.506626 5.152464 5.446687 7.490690 4.016043 6.557663 2.163372 4.569566 1.101356 5.287298 8.251743 8.269637 9.049803 8.973877 6.036979 8.550704 3.590401 7.107127 1.793434 1.810890 0.000000 3.945284 2.583065 5.931773 8.322883 7.789745 7.220097 6.264423 4.710249 5.153183 3.506506 7.491140 5.445969 6.558384 4.015342 4.570797 2.163392 5.287389 1.101358 9.049852 8.973662 8.251076 8.269267 8.551205 6.036021 7.108083 3.589277 4.884325 6.308523 5.471525 0.000000 4.177428 3.293291 5.116451 7.387468 6.623860 6.503002 5.129266 4.172276 5.021112 2.798882 7.055245 4.119290 6.392641 2.775621 4.855521 2.205961 5.971011 1.102446 8.046605 8.143126 7.108633 6.935740 8.146071 4.562740 7.140642 2.174501 5.769534 6.888904 6.308401 1.810897 0.000000 2.765046 2.950049 5.205067 7.559746 7.130769 6.422038 5.648791 3.987707 4.341551 3.006127 6.645205 4.999651 5.714166 3.671946 3.721407 2.113819 4.770243 1.108415 8.115302 8.360745 7.797498 7.468128 7.686144 5.694492 6.252814 3.541029 4.755057 5.770570 4.884990 1.793441 1.781240 0.000000 C16H14O2 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,4,5,11,12,13,14,15,16,6,7,9,10,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV: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:32O1O1C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s8;s6;s7;s9s11;s10s12;s1s9;s2s10;s15;s16;s4;s4;s5;s5;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6681286 0.3922411 0.2647395 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= 9316 NPrTT= 48006 LenC2= 8596 LenP2D= 28731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.69D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -767.229491990931 -767.181866131423 0.047625859508 -767.441677696772 -0.259811565350 -767.506485471738 -0.064807774966 -767.551534734981 -0.045049263243 -767.553759163270 -0.002224428289 -767.554295900337 -0.000536737067 -767.554337229666 -0.000041329329 -767.554341291065 -0.000004061399 -767.554350725265 -0.000009434200 -767.554350752165 -0.000000026900 -767.554351057140 -0.000000304975 -767.554351168354 -0.000000111214 -767.554351186648 -0.000000018294 -767.554351188102 -0.000000001454 -767.554351188179 -0.000000000078 -767.554351188207 -0.000000000028 -767.554351188221 -0.000000000014 -767.554351188 18 7.637352271350e+02 -4.301945157541e+03 1.513441754804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811768. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 6.35D+02 1.91D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 2.43D+02 2.85D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 7.29D-01 9.11D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 3.56D-04 1.52D-03. 70 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 6.44D-08 2.00D-05. 10 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 1.28D-11 3.03D-07. 2 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 3.45D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.709 -0.002 210.328 -0.002 -7.432 98.026 467.607 -0.003 446.344 -0.011 -30.959 187.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2257.200S 2018-03-27T18:06:26.000+02:00 -18.74704 -18.74703 -9.98734 -9.98732 -9.93223 -9.92723 -9.92721 -9.92360 -9.92357 -9.92233 -9.92233 -9.91833 -9.91827 -9.91712 -9.91606 -9.91606 -9.88925 -9.88924 -0.94648 -0.93797 -0.82142 -0.76229 -0.75879 -0.69563 -0.68637 -0.68271 -0.65510 -0.65212 -0.60471 -0.57254 -0.55591 -0.55060 -0.51310 -0.46401 -0.46032 -0.46026 -0.42934 -0.42693 -0.41837 -0.40705 -0.39527 -0.39195 -0.38100 -0.37670 -0.37651 -0.36457 -0.35945 -0.34503 -0.34428 -0.34380 -0.33298 -0.32584 -0.32578 -0.31911 -0.30801 -0.30783 -0.28752 -0.28650 -0.25357 -0.23443 -0.19877 -0.19777 -0.19375 -0.09115 -0.08058 -0.05133 -0.03279 -0.00219 0.03426 0.07409 0.07943 0.09134 0.09544 0.10391 0.10969 0.12226 0.12473 0.13588 0.14158 0.14678 0.15258 0.16243 0.16264 0.16739 0.17480 0.17504 0.18523 0.18839 0.20177 0.20342 0.21319 0.21559 0.22854 0.22859 0.24677 0.25041 0.25191 0.25462 0.26412 0.26451 0.27261 0.27430 0.28725 0.29530 0.30099 0.30896 0.30969 0.32118 0.32751 0.33523 0.33636 0.35120 0.35302 0.35690 0.36926 0.36930 0.38062 0.39067 0.39451 0.40085 0.40750 0.41555 0.41938 0.42384 0.43517 0.43618 0.44353 0.44789 0.46465 0.47277 0.48371 0.49437 0.50333 0.50410 0.51921 0.53802 0.55206 0.56600 0.58049 0.58663 0.58691 0.60889 0.62721 0.64258 0.64483 0.65468 0.67630 0.71308 0.72593 0.74770 0.76799 0.80048 0.80649 0.81692 0.82689 0.84184 0.89072 0.90593 0.92917 0.93632 0.94728 0.95688 0.96315 0.96772 0.97449 0.98670 1.01058 1.04115 1.06462 1.08656 1.09112 1.10797 1.11676 1.11885 1.13493 1.15597 1.16694 1.17681 1.18320 1.20112 1.21050 1.22573 1.23776 1.24490 1.29630 1.40719 1.44079 1.50984 1.68041 1.73873 22.27250 22.51056 22.51145 22.55488 22.56562 22.61043 22.61299 22.62293 22.62536 22.63575 22.66967 22.69568 22.70613 22.73129 22.78389 22.81516 41.55441 41.57272 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 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 -0.231524 -0.231525 -0.189637 -0.550440 -0.550443 0.310730 0.310762 0.279872 0.275402 0.275411 -0.452690 -0.452750 -0.409977 -0.409961 0.084098 0.084054 -0.777361 -0.777377 0.239181 0.240433 0.239180 0.240433 0.246415 0.246418 0.225424 0.225383 0.280914 0.226597 0.247764 0.247771 0.226611 0.280834 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.231524 -0.231525 -0.189637 -0.070826 -0.070830 0.310730 0.310762 0.279872 0.275402 0.275411 -0.206275 -0.206333 -0.184553 -0.184578 0.084098 0.084054 -0.022085 -0.022161 0.00000 -1.87225002e+00 1.43765904e-04 6.55758505e-05 2.37708504e+02 -1.60596189e-03 2.10327967e+02 -2.36610530e-03 -7.43248344e+00 9.80259200e+01 -5.2286 -3.7743 -2.4463 -0.0010 -0.0010 -0.0009 54.4544 60.7328 86.3699 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.4544 60.6987 86.3639 90.8379 91.3308 127.9675 128.8368 165.3673 166.6684 188.2721 241.9180 242.3041 272.2942 324.9576 366.3470 420.6160 433.8794 457.7426 484.9801 507.1583 538.8927 553.0927 564.5687 578.5996 593.3466 607.8601 648.3926 664.8235 716.1037 737.2028 761.0851 823.0304 827.7046 833.8114 855.7454 883.9614 943.6154 952.6731 957.5713 965.1831 980.1651 1009.8687 1011.9668 1014.4930 1052.7413 1072.2010 1122.8478 1125.9761 1145.9048 1192.9706 1203.7946 1216.7082 1221.8468 1226.9305 1263.3633 1277.4123 1293.8668 1345.8992 1363.5385 1365.7339 1371.6139 1391.0476 1437.7359 1441.1067 1442.3988 1449.0459 1451.2063 1458.9861 1466.3090 1467.8801 1508.4836 1578.2889 1583.0995 1589.2398 1608.2889 1609.3693 2983.4331 2983.9987 2993.1716 3005.1701 3036.7803 3057.6451 3076.4117 3076.8351 3121.5607 3121.7886 3130.8699 3131.1131 3151.8034 3152.0216 3.4241 4.1395 3.3449 2.0608 3.7516 1.0427 1.0874 11.4719 4.8497 5.0019 4.2370 3.6670 4.4836 4.2202 4.8724 4.0697 4.0938 3.1927 4.3345 4.5841 4.1641 3.8516 3.0919 4.2542 4.7588 3.7270 3.1670 3.4630 5.3618 5.3981 2.1085 2.7579 2.4336 1.7131 1.4166 4.7090 1.4203 1.3872 2.9148 2.5814 2.0480 1.8599 1.9175 1.7808 2.4589 2.9987 1.8768 2.8714 1.1775 1.8481 1.1062 2.5027 1.5998 1.6325 2.9097 1.9133 2.0401 2.2104 1.5264 1.3243 2.9690 4.3100 1.1568 1.0864 1.1967 1.9570 1.1530 1.4056 2.0616 1.2212 4.5295 8.0411 8.7267 6.8531 7.7703 8.3156 1.0388 1.0388 1.0593 1.0622 1.1022 1.1021 1.0921 1.0924 1.1015 1.1014 1.0878 1.0881 1.0958 1.0955 0.0060 0.0090 0.0147 0.0100 0.0184 0.0101 0.0106 0.1848 0.0794 0.1045 0.1461 0.1268 0.1959 0.2626 0.3853 0.4242 0.4541 0.3941 0.6007 0.6947 0.7125 0.6942 0.5806 0.8391 0.9871 0.8114 0.7845 0.9018 1.6200 1.7285 0.7196 1.1007 0.9823 0.7017 0.6112 2.1679 0.7451 0.7418 1.5747 1.4168 1.1593 1.1176 1.1569 1.0799 1.6056 2.0311 1.3942 2.1449 0.9110 1.5496 0.9444 2.1829 1.4072 1.4479 2.7362 1.8395 2.0122 2.3590 1.6720 1.4553 3.2910 4.9137 1.4089 1.3293 1.4669 2.4211 1.4307 1.7629 2.6116 1.5503 6.0727 11.8015 12.8859 10.1980 11.8417 12.6898 5.4476 5.4496 5.5918 5.6520 5.9888 6.0705 6.0898 6.0929 6.3235 6.3240 6.2827 6.2849 6.4137 6.4125 0.1016 15.2475 3.5961 1.0449 1.1863 0.0023 0.1656 0.0148 3.5067 1.9617 7.5195 4.1204 1.9595 0.1526 4.1654 1.5469 4.8426 0.0091 0.0155 3.2761 7.7485 21.5610 0.5454 2.4671 13.6348 2.8505 5.5658 6.9650 0.1829 1.7503 3.2101 0.5006 11.7124 0.0714 70.0291 11.2548 3.0027 0.5573 2.3905 19.1134 1.3150 3.4670 0.7481 7.0216 0.4375 2.5275 31.2611 1.3130 0.4487 15.3872 0.0480 80.4428 8.9987 44.0920 22.8281 171.2075 3.9390 1.6280 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