Gaussian 09 GINC-KIMIK2075 CBGUSER 000184809 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:12,8,9,11,7,5,6,10,4,3,13,1,2/E:(2,3)/CRV:11.3,13.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7;s11;s1s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13107.inp" -scrdir="/scratch/" chk=000184809.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 000184809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 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 35 13 4 5 6 14 8 9 15 7 16 17 10 18 19 11 20 21 22 23 24 25 26 27 13 28 29 12 30 31 32 33 34 1.3812 0.9928 1.2079 1.5542 1.5408 1.544 1.1237 1.534 1.5332 1.1221 1.5346 1.1059 1.1087 1.534 1.1096 1.1086 1.535 1.1078 1.1074 1.0961 1.0948 1.0961 1.0953 1.0951 1.0952 1.4982 1.1125 1.115 1.5272 1.1074 1.1076 1.0955 1.0958 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 7 7 16 3 3 3 10 10 18 5 5 5 11 11 20 4 4 4 22 22 23 4 4 4 25 25 26 6 6 6 13 13 28 7 7 7 12 12 30 11 11 11 32 32 33 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 35 5 6 14 6 14 14 8 9 15 9 15 15 7 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 2 10 10 112.966 112.3396 110.9522 107.1343 110.268 108.0552 107.8989 110.6167 113.0381 107.0642 110.5777 107.5615 107.7282 112.1789 110.249 109.1399 110.1021 109.3489 105.6017 113.1209 109.5349 109.8524 109.6894 108.8837 105.4746 111.5024 109.8842 110.11 109.8484 109.8293 105.494 111.3986 111.3213 111.7263 107.5153 107.2595 107.3885 111.8363 111.4994 111.0727 107.4688 107.098 107.6357 111.5147 110.1344 110.0581 110.2308 108.708 106.0383 111.6841 109.9229 109.8369 109.7168 109.669 105.8438 111.2209 111.6339 111.5555 107.4668 107.4278 107.307 119.1712 109.6047 131.2189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 9 9 9 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 28 28 29 29 7 7 7 30 30 30 31 31 31 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 2 10 8 9 15 8 9 15 8 9 15 7 16 17 7 16 17 7 16 17 10 18 19 10 18 19 10 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 20 21 11 20 21 11 20 21 13 28 29 13 28 29 13 28 29 12 30 31 12 30 31 12 30 31 1 2 1 2 1 2 32 33 34 32 33 34 32 33 34 -0.3763 -179.6346 -71.4464 53.1685 171.6365 164.6092 -70.7758 47.6922 47.0651 171.68 -69.852 161.89 -75.0174 40.5435 -73.7861 49.3065 164.8674 43.9223 167.0149 -77.4242 -69.8562 167.4456 52.0351 165.0253 42.3272 -73.0833 47.2206 -75.4776 169.1119 -58.3296 -178.3259 61.6165 175.6653 55.669 -64.3885 58.2801 -61.7162 178.2263 -68.6979 51.6608 171.7094 55.9383 176.297 -63.6544 173.2209 -66.4204 53.6282 179.6501 -58.307 57.4748 56.4749 178.5178 -65.7004 -59.1234 62.9195 178.7013 -70.2026 167.0849 50.5254 52.4097 -70.3028 173.1377 167.3645 44.652 -71.9075 179.9458 -58.0289 58.0409 57.8822 179.9075 -64.0227 -57.7173 64.308 -179.6222 -121.8639 58.9971 0.7934 -178.3456 116.6213 -62.5177 -179.7798 60.1945 -59.8567 58.0764 -61.9492 177.9995 -57.7782 -177.8039 62.1448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7004 LenP2D= 23120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.93D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00145 0.00223 0.00285 0.00295 0.00300 0.00325 0.00397 0.00405 0.00617 0.01978 0.03259 0.03412 0.03467 0.03478 0.03614 0.03841 0.04152 0.04212 0.04577 0.04746 0.04769 0.04807 0.04969 0.04981 0.05006 0.05158 0.05276 0.05366 0.05427 0.05484 0.05507 0.05543 0.05558 0.08091 0.08364 0.08419 0.08569 0.08932 0.11976 0.12209 0.12316 0.12640 0.12782 0.14832 0.15725 0.15881 0.15978 0.15999 0.16009 0.16017 0.16023 0.16045 0.16096 0.17185 0.17379 0.17821 0.19373 0.19763 0.21638 0.21915 0.22132 0.22844 0.24247 0.25379 0.27644 0.28466 0.29011 0.29126 0.29286 0.29414 0.30085 0.30799 0.31069 0.31339 0.31967 0.32498 0.32676 0.32754 0.32827 0.32857 0.32882 0.32906 0.33046 0.33475 0.33544 0.34102 0.34123 0.34154 0.34176 0.34184 0.34191 0.34268 0.34388 0.35273 0.38325 0.43613 0.48731 0.77137 RFO step: Lambda=-1.38576811D-08. 1 2 0.00065659 0.00000033 0.00000024 0.00000002 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 A61 A62 A63 A64 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 2.66079 1.88153 2.36402 2.95989 2.94115 2.93993 2.10349 2.92618 2.92754 2.09877 2.92294 2.09838 2.09457 2.94006 2.08858 2.09345 2.92175 2.09806 2.09650 2.08994 2.09022 2.09118 2.08932 2.08982 2.08984 2.86179 2.09063 2.08291 2.91756 2.09645 2.09663 2.08935 2.09097 2.09098 1.90101 1.97494 1.96022 1.85532 1.92076 1.86829 1.87820 1.94608 1.97734 1.86839 1.93031 1.86029 1.87505 1.98671 1.90952 1.91685 1.90525 1.88849 1.85213 2.00377 1.91461 1.91264 1.88159 1.88447 1.86120 1.97150 1.90422 1.92354 1.90707 1.90168 1.85195 1.93779 1.93468 1.94790 1.88303 1.88356 1.87411 1.94091 1.95847 1.92690 1.88154 1.87639 1.87636 1.96602 1.89874 1.94728 1.88655 1.87486 1.88799 1.97325 1.90286 1.90590 1.91248 1.91197 1.85352 1.94679 1.93689 1.93708 1.88144 1.88103 1.87783 2.11862 1.94234 2.22222 -0.00222 3.13537 -1.27803 0.91309 2.97681 2.81735 -1.27471 0.78901 0.76766 2.95878 -1.26068 2.72294 -1.42368 0.60264 -1.35136 0.78520 2.81152 0.68487 2.82143 -1.43543 -1.23114 2.93048 0.89268 2.83492 0.71336 -1.32445 0.80489 -1.31667 2.92871 -0.99595 -3.08868 1.10632 3.07029 0.97756 -1.11062 1.03733 -1.05540 3.13960 -1.14678 0.96233 3.05509 1.05276 -3.12131 -1.02856 3.07655 -1.09752 0.99524 3.06407 -1.09446 0.93240 0.92516 3.04982 -1.20651 -1.08314 1.04152 3.06837 -1.09316 3.09869 1.01720 1.04629 -1.04504 -3.12652 3.05094 0.95961 -1.12187 3.12360 -1.02783 0.99030 1.00055 3.13231 -1.13275 -1.01570 1.11606 3.13418 -1.08417 2.05313 1.01420 -2.13169 3.04775 -0.09814 3.13731 1.03911 -1.04807 1.01094 -1.08726 3.10875 -1.01597 -3.11417 1.08184 -0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00007 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00005 0.00004 -0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00007 0.00002 0.00000 0.00000 -0.00008 -0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00011 -0.00003 -0.00010 0.00013 0.00000 0.00013 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00004 -0.00006 -0.00002 -0.00015 -0.00015 -0.00019 -0.00013 -0.00013 -0.00017 -0.00011 -0.00016 -0.00020 -0.00014 0.00025 0.00028 0.00028 0.00024 0.00027 0.00027 0.00027 0.00031 0.00030 -0.00001 -0.00007 -0.00006 0.00003 -0.00003 -0.00002 0.00000 -0.00006 -0.00005 0.00007 0.00008 0.00010 0.00009 0.00010 0.00011 0.00005 0.00006 0.00008 -0.00010 -0.00009 -0.00009 -0.00012 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 0.00035 0.00033 0.00037 0.00033 0.00031 0.00035 0.00031 0.00029 0.00033 0.00020 0.00013 0.00005 0.00027 0.00021 0.00013 0.00021 0.00015 0.00007 0.00011 0.00011 0.00012 0.00012 0.00012 0.00013 0.00012 0.00013 0.00014 -0.00194 -0.00208 -0.00196 -0.00210 -0.00174 -0.00188 0.00016 0.00016 0.00015 0.00015 0.00016 0.00014 0.00014 0.00014 0.00013 -0.00010 -0.00002 0.00003 0.00003 0.00001 -0.00005 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 0.00003 0.00004 -0.00008 -0.00001 -0.00005 0.00006 0.00001 -0.00001 0.00002 -0.00004 -0.00004 -0.00003 -0.00002 0.00004 -0.00003 0.00005 0.00000 0.00002 -0.00007 0.00002 0.00003 -0.00002 0.00002 0.00001 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0.00039 0.00015 0.00015 0.00015 0.00016 0.00016 0.00016 0.00016 0.00015 0.00015 -0.00015 -0.00001 0.00004 0.00005 -0.00001 -0.00005 -0.00002 0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00005 0.00003 -0.00008 0.00000 -0.00003 0.00005 0.00002 -0.00001 -0.00001 -0.00006 0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00002 0.00009 -0.00004 0.00002 0.00003 -0.00010 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00007 -0.00004 -0.00005 0.00012 -0.00005 0.00011 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00012 0.00002 -0.00004 -0.00026 -0.00022 -0.00021 -0.00021 -0.00017 -0.00016 -0.00022 -0.00018 -0.00017 0.00026 0.00022 0.00022 0.00028 0.00023 0.00024 0.00021 0.00016 0.00017 0.00021 0.00015 0.00016 0.00020 0.00014 0.00015 0.00026 0.00019 0.00021 -0.00002 -0.00001 0.00001 -0.00008 -0.00007 -0.00005 -0.00005 -0.00003 -0.00002 -0.00018 -0.00018 -0.00016 -0.00010 -0.00011 -0.00009 -0.00018 -0.00018 -0.00016 -0.00031 -0.00031 -0.00030 -0.00025 -0.00025 -0.00024 -0.00028 -0.00028 -0.00027 0.00060 0.00053 0.00045 0.00063 0.00055 0.00047 0.00059 0.00052 0.00044 0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 -0.00157 -0.00163 -0.00159 -0.00165 -0.00143 -0.00149 0.00031 0.00031 0.00029 0.00032 0.00031 0.00030 0.00030 0.00030 0.00028 2.66064 1.88152 2.36406 2.95994 2.94114 2.93988 2.10347 2.92622 2.92754 2.09874 2.92292 2.09837 2.09457 2.94010 2.08861 2.09346 2.92176 2.09806 2.09650 2.08994 2.09022 2.09118 2.08932 2.08982 2.08984 2.86180 2.09061 2.08290 2.91756 2.09645 2.09663 2.08935 2.09097 2.09098 1.90102 1.97497 1.96027 1.85535 1.92068 1.86830 1.87818 1.94613 1.97736 1.86837 1.93030 1.86023 1.87506 1.98672 1.90948 1.91685 1.90523 1.88852 1.85215 2.00386 1.91457 1.91266 1.88162 1.88437 1.86120 1.97148 1.90422 1.92356 1.90709 1.90167 1.85195 1.93780 1.93467 1.94789 1.88302 1.88359 1.87411 1.94087 1.95851 1.92691 1.88153 1.87639 1.87635 1.96595 1.89869 1.94723 1.88667 1.87481 1.88810 1.97327 1.90285 1.90588 1.91249 1.91197 1.85353 1.94677 1.93691 1.93707 1.88143 1.88102 1.87783 2.11869 1.94239 2.22210 -0.00221 3.13533 -1.27829 0.91287 2.97660 2.81715 -1.27488 0.78885 0.76745 2.95861 -1.26085 2.72320 -1.42347 0.60286 -1.35109 0.78543 2.81176 0.68508 2.82160 -1.43526 -1.23093 2.93063 0.89285 2.83512 0.71349 -1.32429 0.80515 -1.31648 2.92892 -0.99597 -3.08870 1.10633 3.07022 0.97750 -1.11067 1.03729 -1.05544 3.13959 -1.14696 0.96215 3.05493 1.05265 -3.12142 -1.02864 3.07637 -1.09770 0.99508 3.06376 -1.09477 0.93210 0.92491 3.04956 -1.20676 -1.08342 1.04124 3.06810 -1.09256 3.09922 1.01765 1.04692 -1.04449 -3.12605 3.05153 0.96013 -1.12143 3.12363 -1.02779 0.99033 1.00059 3.13236 -1.13271 -1.01566 1.11611 3.13423 -1.08574 2.05151 1.01260 -2.13334 3.04632 -0.09962 3.13762 1.03942 -1.04777 1.01125 -1.08695 3.10904 -1.01567 -3.11387 1.08212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000006 0.003774 0.000657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.209000e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 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 35 13 4 5 6 14 8 9 15 7 16 17 10 18 19 11 20 21 22 23 24 25 26 27 13 28 29 12 30 31 32 33 34 1.408 0.9957 1.251 1.5663 1.5564 1.5557 1.1131 1.5485 1.5492 1.1106 1.5468 1.1104 1.1084 1.5558 1.1052 1.1078 1.5461 1.1102 1.1094 1.1059 1.1061 1.1066 1.1056 1.1059 1.1059 1.5144 1.1063 1.1022 1.5439 1.1094 1.1095 1.1056 1.1065 1.1065 -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 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 13 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 7 7 16 3 3 3 10 10 18 5 5 5 11 11 20 4 4 4 22 22 23 4 4 4 25 25 26 6 6 6 13 13 28 7 7 7 12 12 30 11 11 11 32 32 33 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 35 5 6 14 6 14 14 8 9 15 9 15 15 7 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 2 10 10 108.9201 113.1555 112.3123 106.3022 110.0513 107.0453 107.6131 111.5021 113.2933 107.0506 110.5987 106.5866 107.4324 113.8302 109.4072 109.8271 109.1626 108.2025 106.1193 114.8073 109.6993 109.5863 107.8073 107.9722 106.639 112.9586 109.1038 110.2106 109.2673 108.9583 106.1092 111.0272 110.8493 111.6064 107.8897 107.9203 107.3788 111.206 112.2122 110.4034 107.804 107.509 107.5072 112.6448 108.7895 111.5707 108.0914 107.4218 108.174 113.0587 109.0261 109.2003 109.577 109.5476 106.1987 111.5426 110.9755 110.9863 107.7983 107.7749 107.5919 121.3882 111.2876 127.3237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 35 35 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 9 9 9 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 28 28 29 29 7 7 7 30 30 30 31 31 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 2 10 8 9 15 8 9 15 8 9 15 7 16 17 7 16 17 7 16 17 10 18 19 10 18 19 10 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 20 21 11 20 21 11 20 21 13 28 29 13 28 29 13 28 29 12 30 31 12 30 31 12 30 31 1 2 1 2 1 2 32 33 34 32 33 34 32 33 -0.1275 179.6434 -73.2259 52.3162 170.5587 161.4224 -73.0355 45.207 43.9837 169.5258 -72.2317 156.0128 -81.5711 34.5287 -77.4275 44.9886 161.0885 39.2402 161.6563 -82.2439 -70.5391 167.9043 51.1469 162.4288 40.8723 -75.8852 46.1167 -75.4399 167.8026 -57.0638 -176.9685 63.3875 175.9149 56.0101 -63.6338 59.4348 -60.47 179.886 -65.7059 55.1376 175.0436 60.3186 -178.838 -58.9319 176.2733 -62.8832 57.0228 175.5584 -62.7078 53.4224 53.0078 174.7417 -69.1281 -62.0593 59.6746 175.8048 -62.6337 177.5417 58.2815 59.9481 -59.8764 -179.1366 174.8061 54.9816 -64.2786 178.9688 -58.8901 56.7398 57.3271 179.4682 -64.9018 -58.1954 63.9456 179.5756 -62.1182 117.6359 58.1092 -122.1368 174.623 -5.6229 179.7546 59.5366 -60.05 57.9225 -62.2954 178.118 -58.2109 -178.4288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:12,8,9,11,7,5,6,10,4,3,13,1,2/E:(2,3)/CRV:11.3,13.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7;s11;s1s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234488 0.000000 4.403741 3.181957 0.000000 5.281930 4.046256 1.554200 0.000000 5.532934 4.323585 1.540833 2.571027 0.000000 3.473020 3.112470 1.544027 2.552604 2.531102 0.000000 5.443808 4.275123 2.552294 3.913797 1.534552 3.164931 0.000000 6.248929 4.575537 2.539192 1.533956 3.157951 3.890516 4.364025 0.000000 6.315908 5.412551 2.575133 1.533201 3.019589 3.170863 4.533052 2.521304 0.000000 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1.102228 6.631202 7.640711 2.123163 3.041249 2.164143 4.654622 5.045374 3.098484 2.554749 5.354689 4.898155 4.099840 4.600464 4.998395 4.761946 3.616138 4.303201 1.788718 0.000000 5.996247 7.266236 4.237397 5.373874 2.809019 4.594597 2.177064 5.925919 5.438420 6.050122 1.109394 2.182252 6.399508 4.667052 6.277036 2.537959 3.176263 4.028698 4.775418 3.093283 2.525665 6.290497 6.881585 5.372673 4.835033 5.437206 6.484507 6.493449 6.759674 0.000000 6.465274 7.303763 4.275024 5.201437 2.794877 5.163930 2.179397 5.272616 5.451466 6.543410 1.109490 2.181944 6.693772 4.466673 6.211885 3.048538 2.583285 4.835787 5.518852 2.539890 3.091409 5.551193 6.209920 4.496122 4.736475 5.798625 6.388373 7.226024 7.101306 1.774392 0.000000 7.093167 8.486116 6.113361 7.348577 4.777225 6.585721 3.540868 7.571316 7.687063 7.846058 2.204464 1.105635 7.774109 6.152341 8.240678 4.896660 4.942345 5.875260 7.017363 3.819628 3.816955 7.677382 8.582730 6.899588 7.063113 7.830415 8.704871 8.319528 8.643227 2.529494 2.530902 0.000000 5.534057 7.177987 5.322733 6.764517 4.288112 5.494061 2.842680 7.207892 7.294509 6.579455 2.197958 1.106493 6.391420 5.269236 7.489015 4.477646 4.812885 4.625647 6.049626 3.157413 2.614822 7.194895 8.286562 6.773407 6.906171 7.308622 8.371837 6.949780 7.490386 2.549496 3.108370 1.787358 0.000000 6.046391 7.220413 5.355307 6.629394 4.280261 5.983822 2.846847 6.679527 7.305294 7.041704 2.198097 1.106497 6.691830 5.094643 7.436460 4.788115 4.442354 5.350217 6.657674 2.617452 3.170843 6.556619 7.735853 6.098331 6.837467 7.584016 8.298046 7.645965 7.805034 3.108600 2.547230 1.787094 1.785703 0.000000 0.995664 2.385762 4.381151 5.552513 5.194628 3.880104 4.721418 6.200876 6.798000 3.276846 6.055380 6.221626 1.970543 3.719293 5.362099 5.805992 6.029851 3.538101 4.887134 4.472346 3.994351 5.649705 7.104459 6.667688 7.281553 6.736404 7.609456 3.554618 4.075355 6.515461 6.829702 7.300804 5.723646 6.085809 0.000000 0.6877071 0.4783683 0.3312750 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7009 LenP2D= 23054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.22D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.619337800520 -581.774083032961 -0.154745232441 -581.946626317578 -0.172543284616 -580.977860058109 0.968766259469 -581.931823833512 -0.953963775403 -582.046326863961 -0.114503030450 -582.046609701861 -0.000282837900 -582.046833751368 -0.000224049507 -582.046846569869 -0.000012818501 -582.046634684985 0.000211884884 -582.046634835794 -0.000000150809 -582.046634895620 -0.000000059827 -582.046635025200 -0.000000129580 -582.046635045221 -0.000000020021 -582.046635045766 -0.000000000545 -582.046635045798 -0.000000000032 -582.046635045802 -0.000000000005 -582.046635046 17 5.795391138464e+02 -3.062643984549e+03 1.047652748578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14444128e-01 1.02240267e-03 -4.60942263e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014122484 0.020704182 -0.019686347 -0.028612843 -0.014770198 0.064464059 0.002016154 0.000025719 0.004135586 0.006867894 0.002409615 0.003406164 0.002012524 -0.001499701 0.004242224 -0.007349755 -0.000535288 -0.002383011 -0.002120917 -0.003598182 -0.000919749 0.002753452 -0.000566338 0.002575294 0.000897166 -0.000711442 -0.002011306 0.010161976 -0.007840323 -0.012179656 -0.000561710 0.000885076 -0.000131619 -0.005731238 0.001096576 0.000057835 0.025629776 0.010183247 -0.044961531 -0.002028627 -0.004060227 -0.007806856 -0.006301795 -0.002889956 0.000905376 -0.000474461 0.001130247 -0.002736252 -0.001827470 0.001739400 0.000428044 0.002938333 -0.000205656 0.000060432 0.000805306 0.000121437 0.000901019 -0.000261076 -0.000978157 0.001303431 -0.001684821 0.001046634 -0.001262665 0.002165831 0.004121317 0.004749895 0.003118199 -0.006934545 0.000143870 -0.006144505 -0.001505623 -0.000227784 -0.006596715 -0.001158630 0.000943972 0.001488662 0.001689342 -0.006751052 0.004099780 -0.005590106 0.000268211 -0.002290972 0.001099273 0.007651758 -0.003588896 0.004086445 0.000034571 0.000862702 -0.000199887 -0.001421979 0.000712912 -0.000893255 0.001050660 -0.007160197 0.000404564 -0.000770500 0.002892603 0.004714304 -0.004214055 0.001567488 0.000883563 0.006371949 -0.002377245 -0.002403428 0.003770013 0.064464059 0.009888624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -582.056051702568 -582.056269917333 -0.000218214765 -582.056270481956 -0.000000564623 -582.056269460694 0.000001021262 -582.056324197149 -0.000054736455 -582.056324129073 0.000000068076 -582.056324477222 -0.000000348150 -582.056324482448 -0.000000005226 -582.056324523818 -0.000000041370 -582.056324524944 -0.000000001125 -582.056324524974 -0.000000000030 -582.056324524971 0.000000000003 -582.056324525 12 5.789779716825e+02 -3.046465101015e+03 1.039836244908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.809287 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13238 0.85937 0.95486 0.88852 1.22379 1.04563 1.17113 0.47095 0.27305 0.39928 1.13255 0.85914 0.97840 0.84777 1.04689 1.24874 1.07778 0.34683 0.44346 0.25301 1.17436 0.81405 0.72106 0.59376 0.85665 0.86462 0.88336 -0.01359 -0.00270 0.05854 1.17436 0.81412 0.72278 0.57469 0.90048 0.85059 0.84882 0.15385 0.03511 0.00222 1.17430 0.81416 0.72136 0.65931 0.86394 0.88141 0.91042 0.07920 0.14254 0.19667 1.17431 0.81416 0.72285 0.66324 0.84186 0.91723 0.89315 0.08871 0.18749 0.16509 1.17431 0.81420 0.72351 0.62134 0.86480 0.88001 0.90636 0.07422 0.12926 0.18669 1.17427 0.81430 0.72447 0.69989 0.91332 0.90933 0.87756 0.22475 0.22390 0.16038 1.17426 0.81431 0.72414 0.69675 0.91576 0.89574 0.89131 0.22745 0.20598 0.18266 1.17424 0.81417 0.72659 0.65363 0.90340 0.90236 0.88157 0.13612 0.16429 0.11956 1.17431 0.81428 0.72441 0.60674 0.86176 0.87877 0.90844 0.08893 0.10936 0.18283 1.17426 0.81436 0.72486 0.68516 0.90742 0.88028 0.91138 0.21190 0.16481 0.22473 1.17474 0.81390 0.81467 0.24995 0.72884 0.79403 0.88110 0.14525 0.10723 0.10868 0.51662 0.29256 0.51905 0.28653 0.51415 0.29159 0.51517 0.28883 0.51331 0.25388 0.51439 0.27500 0.51334 0.29844 0.51444 0.29003 0.51103 0.26707 0.51097 0.27675 0.51171 0.28183 0.51238 0.26295 0.51302 0.27494 0.51092 0.27629 0.50699 0.25768 0.51008 0.25791 0.51410 0.29119 0.51415 0.29303 0.51136 0.27319 0.51094 0.27870 0.51091 0.27893 0.47388 0.14911 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.418966 -0.234584 0.049902 -0.077010 -0.443310 -0.468080 -0.374709 -0.722162 -0.728373 -0.475942 -0.349840 -0.699162 0.181616 0.190813 0.194422 0.194258 0.195993 0.232804 0.210610 0.188226 0.195525 0.221903 0.212273 0.206461 0.224673 0.212039 0.212794 0.235327 0.232011 0.194705 0.192823 0.215441 0.210361 0.210152 0.377005 0.00000 -4.34293808e-01 3.90603316e-02 -5.21090501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1039 0.0993 -1.3245 1.7270 -88.4365 -78.9036 -84.3935 -0.4093 -6.2603 1.6549 -4.5253 5.0076 -0.4823 -0.4093 -6.2603 1.6549 24.6139 33.3965 -5.1257 26.7428 -4.2009 -21.8676 7.2036 6.3445 16.0404 -0.9303 -2687.2391 -1622.4470 -483.5068 69.3834 -75.2706 118.5565 19.6609 -29.4469 -33.1134 -718.2266 -542.1654 -368.9238 -35.0857 17.0349 19.9980 0 -582.0563245 3.307E-9 1.065E-5 -3.3644467,3.723035,-0.3585883,-0.3043361,-4.654366,1.2304098 C01 [X(C11H22O2)] -0.4342938 0.0390603 -0.5210905 @ 0.000035043 -0.000039981 0.000016296 0.000014927 -0.000021299 0.000009236 0.000002184 0.000004566 -0.000012105 -0.000005583 -0.000001040 -0.000008084 -0.000003931 0.000009014 0.000001562 0.000000702 -0.000003006 0.000022109 0.000007130 -0.000003504 -0.000001766 -0.000000707 -0.000008684 0.000006741 0.000002125 -0.000002203 -0.000003834 -0.000005707 -0.000017760 -0.000006544 -0.000003032 0.000004381 0.000000549 0.000003732 0.000006616 0.000001127 -0.000045209 0.000058902 -0.000012067 -0.000000295 0.000003230 -0.000006013 -0.000006338 -0.000005419 -0.000000674 -0.000000582 0.000005277 0.000001227 -0.000001641 0.000001797 -0.000002158 -0.000006307 0.000000860 0.000002501 0.000003374 -0.000002068 -0.000003603 0.000002627 -0.000000361 0.000001243 0.000003664 0.000002183 0.000002817 -0.000001340 -0.000005849 -0.000002256 -0.000004885 -0.000003228 -0.000003236 -0.000000377 -0.000002408 -0.000003069 -0.000004669 0.000003335 -0.000001025 -0.000004755 -0.000000436 -0.000003894 -0.000005465 -0.000000836 -0.000005440 0.000001324 -0.000000516 -0.000001043 0.000003483 -0.000000425 0.000000729 0.000002342 0.000006315 0.000000203 0.000001416 0.000004657 0.000000058 0.000002862 0.000005660 0.000004404 0.000002171 0.000004951 0.000004114 0.000004716 0.000004024 0.000002987 0.000007000 -0.000006745 -0.000001091 164.11649999999997 AuxInfo=1/0/N:12,8,9,11,7,5,6,10,4,3,13,1,2/E:(2,3)/CRV:11.3,13.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7;s11;s1s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000184809 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:12,8,9,11,7,5,6,10,4,3,13,1,2/E:(2,3)/CRV:11.3,13.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7;s11;s1s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14461.inp" -scrdir="/scratch/" chk=000184809-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 000184809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000706 0.000117 0.154263 0.029054 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.072052e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 845.5945933306 174 400 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:12,8,9,11,7,5,6,10,4,3,13,1,2/E:(2,3)/CRV:11.3,13.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7;s11;s1s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319987 0.000000 3.716837 3.751115 0.000000 4.910087 4.286732 1.566305 0.000000 4.586247 5.084151 1.556389 2.606312 0.000000 2.984885 3.553080 1.555745 2.593052 2.550110 0.000000 4.295920 5.256977 2.600015 3.952680 1.546756 3.256880 0.000000 5.759222 4.793997 2.574690 1.548466 3.236250 3.937144 4.392072 0.000000 6.038969 5.668591 2.602376 1.549189 3.061418 3.251390 4.597891 2.546699 0.000000 2.413338 2.481062 2.621448 3.253975 3.948197 1.555815 4.503561 4.479696 4.145002 0.000000 5.666922 6.790934 3.976966 5.162474 2.578493 4.583431 1.546125 5.492134 5.499341 5.939771 0.000000 6.023790 7.387595 5.176890 6.487678 3.959494 5.642400 2.577605 6.746046 6.974014 6.834882 1.543905 0.000000 1.408030 1.250987 3.150601 3.982509 4.405950 2.555041 4.556161 4.824863 5.200133 1.514392 6.061504 6.693640 0.000000 3.261987 3.052376 1.113118 2.161283 2.162645 2.169650 2.662735 2.643203 3.516070 2.742540 4.163772 5.135380 2.697134 0.000000 4.719109 3.746676 2.169545 1.110620 3.527438 2.684925 4.748367 2.147809 2.159712 2.788126 6.074182 7.322931 3.568010 2.536908 0.000000 5.076558 5.781011 2.191775 3.030962 1.110413 2.667054 2.180146 3.923962 2.956772 4.207567 2.766200 4.224391 4.948463 3.068425 3.913499 0.000000 5.504260 5.697578 2.195709 2.679662 1.108398 3.490857 2.166123 2.816641 3.019197 4.793511 2.821549 4.243674 5.202073 2.649839 3.748336 1.773412 0.000000 2.644905 3.919055 2.191137 3.535021 2.642089 1.105232 2.838715 4.752795 4.136616 2.166523 4.062932 4.933209 2.778961 2.604616 3.751974 2.688826 3.726501 0.000000 3.942668 4.472422 2.191592 2.766014 2.921965 1.107805 3.876771 4.273628 2.867917 2.170578 4.990376 6.176041 3.485849 3.083001 2.858674 2.630691 3.783268 1.774810 0.000000 4.256487 4.947136 2.864271 4.123215 2.179258 3.750068 1.110247 4.237954 5.042951 4.742841 2.180828 2.800923 4.479552 2.493832 4.861344 3.092920 2.486953 3.447011 4.549278 0.000000 3.520299 4.904189 2.809273 4.336873 2.192926 2.920838 1.109419 5.025756 5.022630 4.042926 2.176201 2.802542 4.039519 2.843820 4.944726 2.582787 3.092010 2.182186 3.610995 1.773976 0.000000 5.363736 4.158830 2.810847 2.202229 3.630869 4.135465 4.481794 1.105947 3.515207 4.422211 5.703483 6.778518 4.420099 2.419378 2.489831 4.504824 3.329857 4.877481 4.708111 4.081023 5.042281 0.000000 6.655399 5.457911 3.540081 2.200084 4.229466 4.756693 5.465965 1.106095 2.771541 5.158065 6.503724 7.796749 5.595295 3.676607 2.494144 4.782740 3.741857 5.668289 4.940240 5.334424 6.100452 1.788326 0.000000 6.248349 5.566385 2.870567 2.210039 2.961268 4.372764 4.043331 1.106606 2.844501 5.188559 4.899121 6.171499 5.504308 2.990877 3.090018 3.660325 2.204893 5.023165 4.687465 3.888621 4.871798 1.789088 1.783036 0.000000 6.549936 6.386685 2.917038 2.204882 2.786015 3.764604 4.307094 2.811282 1.105620 4.911556 4.937648 6.463449 5.874951 3.835901 3.093829 2.566574 2.482036 4.450484 3.412114 4.815944 4.904269 3.844378 3.119052 2.660247 0.000000 5.877734 5.771564 2.850385 2.217723 3.330928 2.941833 4.794268 3.525175 1.105884 3.844436 5.675579 7.126312 5.119114 3.886111 2.543994 2.935957 3.590749 3.784242 2.220606 5.407945 5.012294 4.385918 3.797522 3.865601 1.786917 0.000000 6.875854 6.212527 3.555096 2.194893 4.109002 4.187766 5.642493 2.787953 1.105894 4.839127 6.528076 8.010671 5.894573 4.340269 2.478480 4.039976 3.920432 5.147935 3.769828 6.003527 6.099417 3.788686 2.554328 3.196209 1.783566 1.783760 0.000000 2.642368 3.170849 3.553210 4.199757 4.715115 2.180200 5.180916 5.521102 4.853305 1.106313 6.518966 7.341943 2.134910 3.775459 3.708868 4.781713 5.646868 2.482174 2.453790 5.540157 4.551194 5.518683 6.155313 6.211848 5.623439 4.330994 5.529820 0.000000 3.335172 2.605452 2.890465 2.955593 4.376743 2.212782 5.181435 4.124319 3.831561 1.102228 6.631202 7.640711 2.123164 3.041249 2.164143 4.654621 5.045373 3.098484 2.554749 5.354689 4.898155 4.099840 4.600464 4.998395 4.761945 3.616137 4.303200 1.788718 0.000000 5.996247 7.266236 4.237396 5.373874 2.809018 4.594597 2.177063 5.925918 5.438420 6.050121 1.109394 2.182253 6.399508 4.667051 6.277036 2.537959 3.176263 4.028698 4.775418 3.093283 2.525665 6.290497 6.881585 5.372673 4.835033 5.437205 6.484507 6.493449 6.759673 0.000000 6.465273 7.303763 4.275023 5.201437 2.794876 5.163929 2.179397 5.272615 5.451466 6.543410 1.109489 2.181944 6.693771 4.466672 6.211885 3.048537 2.583285 4.835787 5.518851 2.539889 3.091409 5.551193 6.209920 4.496122 4.736475 5.798624 6.388373 7.226024 7.101305 1.774392 0.000000 7.093167 8.486116 6.113360 7.348577 4.777225 6.585721 3.540867 7.571316 7.687064 7.846058 2.204464 1.105634 7.774108 6.152341 8.240678 4.896660 4.942344 5.875259 7.017362 3.819627 3.816955 7.677383 8.582729 6.899587 7.063113 7.830414 8.704871 8.319529 8.643227 2.529495 2.530902 0.000000 5.534057 7.177986 5.322732 6.764517 4.288111 5.494061 2.842679 7.207891 7.294509 6.579454 2.197958 1.106493 6.391419 5.269235 7.489015 4.477646 4.812885 4.625647 6.049625 3.157413 2.614822 7.194894 8.286561 6.773407 6.906171 7.308622 8.371837 6.949781 7.490386 2.549496 3.108370 1.787358 0.000000 6.046391 7.220413 5.355307 6.629394 4.280261 5.983822 2.846847 6.679526 7.305295 7.041703 2.198098 1.106498 6.691829 5.094642 7.436460 4.788115 4.442354 5.350217 6.657674 2.617452 3.170844 6.556620 7.735852 6.098331 6.837467 7.584016 8.298046 7.645965 7.805034 3.108601 2.547230 1.787095 1.785703 0.000000 0.995664 2.385763 4.381150 5.552513 5.194628 3.880104 4.721418 6.200876 6.798000 3.276846 6.055380 6.221626 1.970543 3.719294 5.362099 5.805991 6.029851 3.538101 4.887134 4.472346 3.994350 5.649705 7.104459 6.667688 7.281553 6.736404 7.609455 3.554618 4.075356 6.515461 6.829702 7.300803 5.723645 6.085809 0.000000 C11H22O2 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 0 164.11649999999997 AuxInfo=1/0/N:12,8,9,11,7,5,6,10,4,3,13,1,2/E:(2,3)/CRV:11.3,13.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7;s11;s1s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6877072 0.4783683 0.3312750 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= 7503 NPrTT= 36924 LenC2= 7009 LenP2D= 23054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.22D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.641102032306 -581.787790403868 -0.146688371562 -581.914984001188 -0.127193597320 -580.697756633121 1.217227368067 -581.912467443668 -1.214710810547 -582.054675948829 -0.142208505160 -582.055668481877 -0.000992533048 -582.056282860823 -0.000614378946 -582.056305282237 -0.000022421415 -582.056332324740 -0.000027042503 -582.056331279767 0.000001044973 -582.056332759912 -0.000001480145 -582.056332786083 -0.000000026171 -582.056332818080 -0.000000031996 -582.056332819925 -0.000000001845 -582.056332819942 -0.000000000018 -582.056332819961 -0.000000000018 -582.056332820 17 5.789780153347e+02 -3.046465211595e+03 1.039836270110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 402653184 MDV= 286633428 LenX= 286633428 LenY= 286602711 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597633. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.13D+02 2.67D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 3.83D+01 1.98D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 7.76D-02 4.59D-02. 104 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 1.99D-05 3.80D-04. 41 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 6.83D-10 1.84D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 1.82D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 463 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.114 -6.930 128.187 -2.929 -1.753 113.317 194.036 -10.022 191.916 -17.300 1.350 202.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1731.200S 2017-10-11T11:15:20.000+02:00 -18.80928 -18.76630 -10.03689 -9.91517 -9.89930 -9.89765 -9.89617 -9.88685 -9.88442 -9.88426 -9.87838 -9.87823 -9.87616 -1.01441 -0.93409 -0.75043 -0.71210 -0.70430 -0.66211 -0.62037 -0.60879 -0.57571 -0.54521 -0.53826 -0.51211 -0.47984 -0.43526 -0.42076 -0.41787 -0.40860 -0.40056 -0.39757 -0.37769 -0.36537 -0.36371 -0.35478 -0.34903 -0.33688 -0.33097 -0.32718 -0.32144 -0.31193 -0.30235 -0.29564 -0.29033 -0.28520 -0.27558 -0.27537 -0.26832 -0.26103 -0.25215 -0.22973 -0.05226 0.03537 0.07994 0.08188 0.09313 0.09716 0.10397 0.11232 0.11450 0.12158 0.13046 0.13699 0.13906 0.14716 0.15146 0.15360 0.15834 0.16322 0.17194 0.17731 0.18148 0.18417 0.18910 0.19468 0.19956 0.20257 0.21010 0.21400 0.22228 0.23012 0.23290 0.24079 0.24690 0.25806 0.27259 0.27803 0.28633 0.29323 0.30147 0.31261 0.32112 0.32760 0.33063 0.33925 0.34857 0.34991 0.37241 0.37690 0.38421 0.40496 0.41218 0.41366 0.42581 0.43635 0.45149 0.46494 0.47134 0.48513 0.49435 0.50015 0.51594 0.52378 0.54000 0.56027 0.58804 0.60176 0.63531 0.64226 0.70114 0.70240 0.72642 0.77688 0.77943 0.81119 0.82750 0.86922 0.89242 0.89900 0.91177 0.94370 0.96276 0.97595 0.99042 1.00560 1.02141 1.03721 1.06225 1.06565 1.07494 1.08601 1.10485 1.11729 1.13324 1.13726 1.15336 1.16749 1.18603 1.20687 1.22371 1.23683 1.27600 1.28570 1.31192 1.36130 1.39084 1.43677 1.50055 1.62166 1.67743 22.38870 22.48026 22.55196 22.58860 22.61744 22.64460 22.65317 22.66868 22.69046 22.69999 22.71553 41.45203 41.52914 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.418964 -0.234642 0.049413 -0.077015 -0.443027 -0.467683 -0.374796 -0.722065 -0.728248 -0.476073 -0.349898 -0.699152 0.181729 0.190850 0.194435 0.194206 0.195958 0.232749 0.210539 0.188243 0.195538 0.221881 0.212255 0.206447 0.224661 0.212007 0.212771 0.235333 0.232020 0.194720 0.192843 0.215448 0.210374 0.210159 0.376983 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.041981 -0.234642 0.240263 0.117421 -0.052863 -0.024395 0.008985 -0.081482 -0.078809 -0.008720 0.037665 -0.063171 0.181729 0.00000 4.42375972e-01 4.65998221e-02 -5.13572789e-01 1.31114018e+02 -6.93003089e+00 1.28187400e+02 -2.92895027e+00 -1.75294082e+00 1.13317385e+02 -5.2452 -0.0004 0.0003 0.0005 8.7480 12.3313 15.6883 17.2191 49.3746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0406 16.2675 49.3012 57.4877 62.7576 66.3455 126.3056 138.8353 161.9277 200.2502 220.8407 225.7951 229.3598 257.6313 289.7612 310.7514 365.0273 399.1046 411.8485 450.9797 466.1604 522.9556 563.6305 603.9745 671.7835 723.3271 739.2590 769.5235 795.0821 848.6112 890.6602 901.0791 909.3362 923.8020 950.5751 963.5317 978.7069 1001.6417 1035.5923 1051.1162 1062.8399 1078.3292 1091.7017 1128.7050 1130.9936 1155.4641 1182.5445 1197.2324 1205.1557 1229.5600 1242.5011 1279.9230 1286.4477 1289.1665 1293.3675 1304.1245 1321.1843 1326.0362 1335.1962 1348.2694 1355.9514 1363.9342 1377.1402 1388.7780 1395.0545 1452.6888 1456.9360 1463.5554 1466.5286 1467.4979 1475.1289 1477.4821 1480.9482 1485.1835 1486.2465 1488.0013 1664.1536 2935.6993 2955.6723 2960.3025 2963.3956 2968.7938 2969.0413 2971.8988 2975.5111 2988.8931 2993.9450 3013.0071 3013.9325 3035.7452 3048.7821 3060.9279 3065.5074 3068.5309 3069.1826 3070.5892 3071.6262 3092.6221 3514.2550 9.9206 5.0091 3.2216 1.9515 3.0394 2.1293 2.7980 2.4093 3.5615 1.1330 1.4391 1.3646 1.3059 2.5364 2.2204 2.7726 2.2136 2.6943 2.4575 2.5657 2.8898 3.8955 2.4696 1.3274 2.2009 1.1096 2.7108 1.4742 2.6183 1.9660 1.8317 1.6185 1.1981 1.6490 1.4452 1.9097 2.4304 1.7112 2.8023 2.1249 1.6648 2.3080 1.9214 1.7533 2.3337 2.0558 1.6548 1.5486 1.4115 1.3902 1.2825 1.2235 1.4204 1.3094 1.2473 1.4270 1.2299 1.4289 1.5123 1.4867 1.5359 1.4653 1.2143 1.2159 1.2156 1.0926 1.0766 1.0751 1.0712 1.0487 1.0630 1.0425 1.0618 1.0475 1.0566 1.0839 8.3619 1.0812 1.0597 1.0605 1.0809 1.0423 1.0530 1.0362 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