Gaussian 09 GINC-KIMIK2077 CBGUSER 000216724 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 1 1 AuxInfo=1/0/N:9,10,14,7,5,6,13,8,11,4,12,3,2,1/E:(1,2)(5,6)/CRV:11.3,12.4,13.1/rA:38OO1N4CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s8;s1s2s11;s1;s13;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2979.inp" -scrdir="/scratch/" chk=000216724.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 000216724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 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 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 13 13 13 14 14 14 12 13 12 4 5 6 7 8 15 16 9 17 18 10 19 20 21 22 23 11 24 25 26 27 28 29 30 31 12 32 33 14 34 35 36 37 38 1.3523 1.4768 1.2168 1.5296 1.5439 1.5412 1.5148 1.5347 1.1295 1.1143 1.5146 1.1155 1.1181 1.5164 1.1188 1.1163 1.106 1.105 1.1064 1.5302 1.1106 1.1126 1.1097 1.0968 1.1047 1.099 1.0986 1.1067 1.5107 1.1139 1.1175 1.5093 1.1077 1.1038 1.1006 1.099 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 4 4 4 5 5 6 3 3 3 8 8 15 3 3 3 9 9 17 3 3 3 10 10 19 3 3 3 21 21 22 4 4 4 11 11 24 5 5 5 26 26 27 6 6 6 29 29 30 8 8 8 12 12 32 1 1 2 1 1 1 14 14 34 13 13 13 36 36 37 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 13 13 13 13 13 13 14 14 14 14 14 14 13 5 6 7 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 2 11 11 14 34 35 34 35 35 36 37 38 37 38 38 118.9357 111.0053 109.1859 110.2623 108.88 107.8846 109.5936 114.0692 107.7801 109.0915 109.1211 110.1458 106.3212 113.4792 108.3122 108.0721 110.4224 109.5777 106.7286 113.8011 108.0432 108.3542 109.9414 110.0704 106.3376 111.6048 111.9221 111.6035 107.3245 107.0744 107.0278 111.0736 110.79 110.995 108.6927 108.9559 106.1799 113.4501 114.1339 110.2627 107.5877 104.9461 105.7888 113.6985 113.6465 109.8977 107.9437 105.5605 105.4724 112.4494 111.7065 110.0922 108.7112 109.6122 103.9136 123.812 109.3078 126.8622 109.5181 99.927 108.3978 113.5792 113.33 111.141 111.0622 111.9312 112.0401 106.8656 107.0297 107.6273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 12 12 12 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 24 24 24 25 25 25 8 8 32 32 33 33 1 1 1 34 34 34 35 35 35 1 1 1 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 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 13 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 11 14 34 35 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 32 33 12 32 33 12 32 33 1 2 1 2 1 2 36 37 38 36 37 38 36 37 38 -0.4129 -178.963 -79.9731 160.496 44.1315 -61.17 60.162 175.2044 178.7895 -59.8785 55.1638 58.3291 179.661 -65.2966 -59.8357 177.1745 61.9022 60.3866 -62.6032 -177.8755 179.2529 56.2631 -59.0092 -64.6093 57.7836 172.6041 174.0508 -63.5563 51.2642 56.26 178.6529 -66.5266 171.2345 -68.459 51.4667 -67.3911 52.9155 172.8412 51.0192 171.3258 -68.7485 163.5582 -75.5323 42.1752 42.9721 163.8816 -78.4109 -73.3874 47.5221 165.2296 57.6528 -66.076 175.028 179.4739 55.7451 -63.1509 -63.2414 173.0298 54.1337 56.2479 -67.7723 174.3104 -65.094 170.8858 52.9685 178.089 54.0688 -63.8486 -65.422 57.1306 172.0408 172.4413 -65.0061 49.9041 57.1482 179.7008 -65.3889 -153.2933 28.2124 82.481 -96.0133 -30.4859 151.0198 -169.996 -50.6418 70.3681 -59.2469 60.1074 -178.8827 68.8358 -171.8099 -50.8 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43144 LenC2= 8128 LenP2D= 26478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.92D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00205 0.00244 0.00379 0.00400 0.00462 0.00557 0.00569 0.00611 0.00647 0.00705 0.02180 0.03447 0.03578 0.03761 0.03951 0.04274 0.04513 0.04720 0.04772 0.04795 0.04830 0.04958 0.05128 0.05158 0.05285 0.05408 0.05614 0.05626 0.05666 0.05708 0.05793 0.05911 0.05974 0.06140 0.06690 0.08144 0.08710 0.08829 0.09146 0.09487 0.11521 0.11976 0.12457 0.12513 0.12591 0.13168 0.13711 0.14906 0.15067 0.15799 0.15953 0.15999 0.16000 0.16001 0.16002 0.16011 0.16063 0.16076 0.16165 0.16239 0.17141 0.20888 0.22085 0.22233 0.23563 0.24501 0.24703 0.25757 0.26040 0.28456 0.28883 0.29085 0.29530 0.30291 0.30564 0.30813 0.30925 0.31318 0.31427 0.31691 0.31748 0.31940 0.32000 0.32055 0.32198 0.32301 0.32483 0.32684 0.32825 0.32926 0.32951 0.33017 0.33119 0.33157 0.33203 0.33262 0.33633 0.33770 0.33818 0.33855 0.34066 0.34141 0.34810 0.34975 0.45115 0.55978 0.89263 RFO step: Lambda=-4.54723945D-07. 1 2 3 0.00280254 0.00000385 0.00000000 0.00000202 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.59265 2.85420 2.38199 2.92414 2.94795 2.93982 2.88034 2.91064 2.08012 2.08478 2.89582 2.08776 2.08310 2.89745 2.08171 2.08743 2.08100 2.07757 2.07710 2.92312 2.08775 2.08639 2.08507 2.08385 2.08796 2.08372 2.08295 2.08707 2.88932 2.09235 2.08750 2.88802 2.07972 2.08527 2.08858 2.08433 2.08451 2.06066 1.94571 1.90303 1.92974 1.88977 1.87736 1.91771 2.01362 1.85527 1.85084 1.91273 1.92346 1.90406 2.01749 1.83424 1.84929 1.94479 1.92875 1.88127 2.02060 1.84753 1.84364 1.92809 1.92790 1.88960 1.90270 1.90614 1.91638 1.90935 1.91697 1.91220 1.92853 1.93824 1.93324 1.89026 1.88395 1.88795 1.96988 1.97492 1.87151 1.91101 1.87015 1.85956 1.97738 1.97535 1.87374 1.90544 1.86089 1.86367 1.96434 1.95265 1.92016 1.89618 1.88436 1.84085 2.17559 1.93056 2.17703 1.92449 1.79801 1.88811 1.96157 1.95504 1.92909 1.90618 1.93975 1.94373 1.88401 1.88334 1.90501 -0.02412 3.12125 -1.55539 2.63095 0.58804 -1.03927 1.08462 3.10961 -3.12476 -1.00088 1.02411 1.04825 -3.11105 -1.08606 -0.98840 -3.14006 1.15401 1.10494 -1.04672 -3.03583 -3.10667 1.02485 -0.96426 -1.16902 0.97324 2.97508 2.99428 -1.14664 0.85520 0.94848 3.09074 -1.19060 2.99382 -1.20403 0.89303 -1.16113 0.92420 3.02127 0.89241 2.97774 -1.20838 3.02730 -1.15784 0.94042 0.93465 3.03269 -1.15223 -1.16090 0.93714 3.03541 1.07026 -1.11220 3.12569 -3.12064 0.98008 -1.06522 -1.02947 3.07126 1.02596 1.07945 -1.10193 3.12922 -1.01968 3.08212 1.03009 -3.10989 0.99191 -1.06012 -1.21471 0.92620 2.96630 2.94190 -1.20038 0.83972 0.90166 3.04257 -1.20051 -3.04557 0.09980 1.06528 -2.07254 -0.92292 2.22245 -3.05604 -0.97933 1.14881 -1.06080 1.01591 -3.13914 1.12342 -3.08306 -0.95491 0.00011 -0.00002 0.00006 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00005 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00002 -0.00007 0.00002 0.00004 -0.00004 0.00003 0.00014 -0.00003 -0.00008 -0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00011 0.00003 0.00003 0.00002 0.00004 -0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00008 0.00003 0.00003 0.00005 -0.00002 -0.00001 -0.00006 -0.00004 0.00000 0.00007 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00016 0.00005 0.00004 0.00005 0.00006 -0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 0.00005 0.00003 0.00004 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00001 0.00002 0.00005 -0.00004 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00006 0.00009 0.00003 0.00003 -0.00008 0.00001 0.00005 -0.00005 0.00001 0.00000 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00013 0.00002 -0.00005 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 0.00008 -0.00021 0.00001 0.00007 0.00008 -0.00002 0.00015 -0.00001 -0.00017 -0.00009 0.00005 0.00007 -0.00004 0.00004 -0.00009 0.00007 -0.00002 0.00004 -0.00016 -0.00010 0.00004 -0.00002 0.00016 0.00009 -0.00001 -0.00006 -0.00003 0.00002 0.00004 0.00004 -0.00002 0.00002 0.00003 -0.00007 -0.00008 0.00012 -0.00010 0.00001 -0.00005 0.00005 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-0.00020 -0.00016 -0.00018 0.00027 -0.00013 -0.00021 -0.00006 -0.00017 0.00025 0.00005 -0.00012 0.00014 0.00002 -0.00003 0.00007 0.00003 0.00004 0.00009 -0.00001 0.00002 0.00005 0.00002 0.00022 0.00016 -0.00013 0.00003 0.00000 -0.00003 -0.00003 -0.00009 0.00004 -0.00045 -0.00005 0.00005 -0.00008 0.00007 0.00002 -0.00003 -0.00004 -0.00013 -0.00027 -0.00003 -0.00012 0.00015 0.00011 -0.00028 0.00017 0.00013 0.00008 -0.00010 0.00031 -0.00032 -0.00011 -0.00004 -0.00016 0.00021 -0.00002 0.00007 -0.00006 -0.00024 0.00015 0.00015 0.00003 -0.00002 -0.00006 0.00005 -0.00003 -0.00007 0.00004 -0.00001 0.00002 -0.00014 0.00004 0.00001 0.00059 -0.00008 -0.00040 0.00006 -0.00022 0.00007 0.00042 -0.00040 0.00005 0.00002 0.00000 0.00010 -0.00002 -0.00004 -0.00006 -0.00032 0.00002 -0.00007 0.00032 0.00014 -0.00007 -0.00041 0.00024 0.00017 0.00067 -0.00042 -0.00012 -0.00002 -0.00003 -0.00009 -0.00025 -0.00004 0.00012 -0.00017 0.00014 0.00019 -0.00080 -0.00083 0.00423 0.00416 0.00452 -0.00280 -0.00227 -0.00240 -0.00284 -0.00231 -0.00244 -0.00308 -0.00254 -0.00267 0.00138 0.00156 0.00160 0.00129 0.00147 0.00151 0.00140 0.00157 0.00162 -0.00347 -0.00347 -0.00340 -0.00343 -0.00344 -0.00337 -0.00325 -0.00326 -0.00319 -0.00105 -0.00099 -0.00103 -0.00117 -0.00111 -0.00115 -0.00111 -0.00105 -0.00109 0.00048 0.00115 0.00067 0.00005 0.00072 0.00025 0.00019 0.00086 0.00039 -0.00125 -0.00169 -0.00167 -0.00151 -0.00194 -0.00192 -0.00155 -0.00199 -0.00196 -0.00067 -0.00065 -0.00064 -0.00071 -0.00070 -0.00069 -0.00065 -0.00064 -0.00063 0.00120 0.00140 0.00128 0.00086 0.00106 0.00094 0.00107 0.00126 0.00115 -0.00009 -0.00012 -0.00013 -0.00016 -0.00028 -0.00031 0.00133 0.00094 0.00124 0.00121 0.00082 0.00112 0.00105 0.00066 0.00096 0.00023 -0.00007 -0.00011 -0.00003 -0.00014 0.00017 0.00006 -0.00007 0.00009 0.00003 -0.00003 0.00004 -0.00002 0.00002 0.00005 -0.00002 0.00001 0.00004 0.00001 0.00026 0.00011 -0.00013 0.00002 -0.00001 -0.00001 0.00000 -0.00008 0.00003 -0.00031 -0.00003 0.00000 -0.00004 0.00005 0.00001 -0.00002 -0.00003 -0.00010 -0.00025 0.00005 -0.00033 0.00015 0.00018 -0.00020 0.00015 0.00028 0.00007 -0.00027 0.00022 -0.00027 -0.00003 -0.00009 -0.00011 0.00012 0.00005 0.00005 -0.00002 -0.00040 0.00005 0.00019 0.00001 0.00014 0.00003 0.00003 -0.00008 -0.00010 0.00005 0.00003 0.00006 -0.00017 0.00006 0.00004 0.00052 -0.00017 -0.00029 -0.00005 -0.00022 0.00002 0.00047 -0.00032 0.00009 -0.00007 -0.00001 0.00006 -0.00001 0.00003 0.00000 -0.00030 -0.00002 0.00003 0.00025 0.00012 -0.00007 -0.00035 0.00021 0.00014 0.00053 -0.00029 -0.00011 -0.00001 -0.00005 -0.00008 -0.00027 -0.00004 0.00010 -0.00013 0.00014 0.00019 -0.00067 -0.00018 0.00320 0.00312 0.00340 -0.00341 -0.00290 -0.00303 -0.00345 -0.00294 -0.00308 -0.00352 -0.00301 -0.00315 0.00303 0.00310 0.00313 0.00277 0.00285 0.00287 0.00294 0.00301 0.00303 -0.00213 -0.00234 -0.00219 -0.00210 -0.00231 -0.00217 -0.00205 -0.00226 -0.00212 -0.00139 -0.00136 -0.00140 -0.00136 -0.00133 -0.00136 -0.00118 -0.00114 -0.00118 0.00070 0.00128 0.00099 0.00025 0.00083 0.00054 0.00033 0.00091 0.00062 -0.00116 -0.00158 -0.00157 -0.00133 -0.00175 -0.00174 -0.00129 -0.00171 -0.00170 -0.00089 -0.00081 -0.00085 -0.00067 -0.00060 -0.00063 -0.00081 -0.00074 -0.00077 0.00040 0.00050 0.00043 0.00009 0.00019 0.00012 0.00024 0.00034 0.00027 0.00009 0.00058 0.00013 0.00062 0.00001 0.00051 0.00104 0.00069 0.00097 0.00100 0.00065 0.00093 0.00085 0.00050 0.00078 2.59288 2.85412 2.38187 2.92411 2.94781 2.93999 2.88040 2.91057 2.08021 2.08480 2.89579 2.08780 2.08308 2.89747 2.08177 2.08742 2.08100 2.07762 2.07710 2.92339 2.08785 2.08626 2.08509 2.08384 2.08795 2.08372 2.08287 2.08711 2.88901 2.09232 2.08750 2.88798 2.07977 2.08528 2.08856 2.08430 2.08441 2.06041 1.94577 1.90270 1.92989 1.88995 1.87716 1.91786 2.01390 1.85535 1.85057 1.91295 1.92319 1.90402 2.01740 1.83413 1.84941 1.94484 1.92879 1.88125 2.02020 1.84758 1.84383 1.92810 1.92804 1.88964 1.90273 1.90606 1.91628 1.90940 1.91700 1.91226 1.92836 1.93830 1.93327 1.89078 1.88378 1.88766 1.96984 1.97470 1.87153 1.91148 1.86983 1.85965 1.97731 1.97534 1.87380 1.90543 1.86092 1.86367 1.96405 1.95264 1.92018 1.89643 1.88449 1.84078 2.17523 1.93077 2.17717 1.92502 1.79772 1.88800 1.96156 1.95499 1.92901 1.90591 1.93971 1.94384 1.88388 1.88348 1.90520 -0.02479 3.12107 -1.55220 2.63407 0.59143 -1.04268 1.08172 3.10657 -3.12822 -1.00383 1.02103 1.04473 -3.11406 -1.08920 -0.98537 -3.13696 1.15714 1.10771 -1.04388 -3.03296 -3.10374 1.02786 -0.96123 -1.17115 0.97090 2.97289 2.99218 -1.14895 0.85303 0.94643 3.08848 -1.19272 2.99243 -1.20539 0.89164 -1.16249 0.92288 3.01991 0.89123 2.97659 -1.20956 3.02800 -1.15656 0.94141 0.93490 3.03352 -1.15169 -1.16057 0.93805 3.03603 1.06911 -1.11377 3.12412 -3.12197 0.97833 -1.06696 -1.03076 3.06954 1.02425 1.07856 -1.10275 3.12837 -1.02035 3.08152 1.02946 -3.11070 0.99117 -1.06089 -1.21431 0.92670 2.96673 2.94199 -1.20019 0.83984 0.90191 3.04292 -1.20024 -3.04548 0.10038 1.06541 -2.07192 -0.92290 2.22296 -3.05500 -0.97864 1.14978 -1.05980 1.01655 -3.13820 1.12427 -3.08256 -0.95413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000031 0.009481 0.002802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.773855e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 13 13 13 14 14 14 12 13 12 4 5 6 7 8 15 16 9 17 18 10 19 20 21 22 23 11 24 25 26 27 28 29 30 31 12 32 33 14 34 35 36 37 38 1.372 1.5104 1.2605 1.5474 1.56 1.5557 1.5242 1.5402 1.1008 1.1032 1.5324 1.1048 1.1023 1.5333 1.1016 1.1046 1.1012 1.0994 1.0992 1.5469 1.1048 1.1041 1.1034 1.1027 1.1049 1.1027 1.1023 1.1044 1.529 1.1072 1.1047 1.5283 1.1005 1.1035 1.1052 1.103 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 4 4 4 5 5 6 3 3 3 8 8 15 3 3 3 9 9 17 3 3 3 10 10 19 3 3 3 21 21 22 4 4 4 11 11 24 5 5 5 26 26 27 6 6 6 29 29 30 8 8 8 12 12 32 1 1 2 1 1 1 14 14 34 13 13 13 36 36 37 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 13 13 13 13 13 13 14 14 14 14 14 14 13 5 6 7 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 2 11 11 14 34 35 34 35 35 36 37 38 37 38 38 118.0671 111.4812 109.0356 110.5658 108.276 107.5646 109.8766 115.3721 106.2993 106.0455 109.5914 110.2061 109.0945 115.5937 105.0942 105.9565 111.4284 110.509 107.7886 115.772 105.8559 105.6327 110.4714 110.4607 108.2662 109.0166 109.214 109.8004 109.3976 109.8344 109.5609 110.4966 111.0531 110.7663 108.3038 107.9423 108.1715 112.866 113.1546 107.2298 109.4931 107.152 106.5449 113.2957 113.1793 107.3575 109.1737 106.6209 106.7806 112.5485 111.8787 110.017 108.643 107.9661 105.473 124.6519 110.6129 124.7348 110.2651 103.0184 108.1808 112.3898 112.0157 110.5286 109.216 111.1395 111.3677 107.9456 107.9075 109.1493 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 13 12 12 12 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 24 24 24 25 25 25 8 8 32 32 33 33 1 1 1 34 34 34 35 35 1 1 1 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 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 13 13 13 13 13 13 13 13 12 12 13 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 11 14 34 35 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 32 33 12 32 33 12 32 33 1 2 1 2 1 2 36 37 38 36 37 38 36 37 -1.3818 178.8342 -89.1175 150.7423 33.6921 -59.5456 62.1439 178.1674 -179.0358 -57.3463 58.6772 60.0606 -178.2499 -62.2265 -56.6311 -179.9123 66.1201 63.3085 -59.9727 -173.9403 -177.9992 58.7196 -55.248 -66.9801 55.7623 170.4595 171.5599 -65.6977 48.9995 54.3441 177.0866 -68.2163 171.5333 -68.9859 51.1671 -66.5278 52.9529 173.106 51.131 170.6118 -69.2352 173.4515 -66.3396 53.8821 53.5513 173.7602 -66.0182 -66.5146 53.6944 173.916 61.3216 -63.7243 179.0888 -178.7997 56.1544 -61.0325 -58.9841 175.97 58.7831 61.8478 -63.1361 179.291 -58.4234 176.5927 59.0199 -178.1838 56.8323 -60.7405 -69.598 53.0671 169.9564 168.5582 -68.7766 48.1126 51.6614 174.3265 -68.7842 -174.4982 5.718 61.0362 -118.7476 -52.8793 127.3369 -175.0982 -56.1116 65.822 -60.7795 58.2071 -179.8593 64.3672 -176.6462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 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2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13235 0.85929 0.95123 0.88150 1.01270 1.21315 1.21580 0.13820 0.41517 0.41336 1.13240 0.85927 0.96617 0.84274 1.27505 1.08049 1.07104 0.42142 0.30827 0.29829 1.15948 0.83080 0.83090 0.78605 0.99798 0.99957 0.99019 0.16401 0.16142 0.15196 1.17435 0.81408 0.72852 0.67595 0.79079 0.88304 0.94423 0.05471 0.16424 0.13840 1.17438 0.81413 0.73632 0.62614 0.94810 0.71832 0.94015 0.17126 0.03755 0.12772 1.17437 0.81413 0.73594 0.62620 0.90031 0.93974 0.77068 0.15555 0.10028 0.07534 1.17425 0.81426 0.73287 0.71569 0.89129 0.95344 0.83798 0.15970 0.20720 0.12112 1.17423 0.81424 0.71919 0.64914 0.86927 0.93194 0.87705 0.08004 0.18378 0.11867 1.17413 0.81432 0.71642 0.73166 0.92792 0.93132 0.89204 0.18239 0.22315 0.16033 1.17415 0.81437 0.72027 0.71318 0.93179 0.86865 0.94290 0.20263 0.11799 0.23792 1.17420 0.81417 0.72022 0.67951 0.87121 0.90579 0.92097 0.09043 0.15591 0.21288 1.17455 0.81399 0.80766 0.21138 0.83590 0.81972 0.82509 0.00961 0.10585 0.11190 1.17444 0.81417 0.75487 0.60439 0.81959 0.87017 0.89329 0.12657 0.07897 0.12927 1.17418 0.81440 0.72753 0.67246 0.94115 0.87141 0.92710 0.22653 0.11706 0.20433 0.49277 0.18549 0.50835 0.24126 0.50654 0.23763 0.50739 0.24755 0.50497 0.22270 0.50660 0.23133 0.50527 0.22612 0.50646 0.21829 0.50596 0.21669 0.51180 0.23438 0.51128 0.26708 0.49814 0.19443 0.51307 0.24312 0.50267 0.23485 0.51164 0.24845 0.51174 0.23722 0.50152 0.22608 0.50185 0.24133 0.49909 0.21801 0.51165 0.24734 0.51110 0.25406 0.50642 0.24762 0.50879 0.25310 0.51093 0.24893 -7.0275 -0.4060 1.1361 7.1303 -36.8592 -75.5915 -77.8422 -2.2119 -0.4228 -0.6571 26.5718 -12.1605 -14.4113 -2.2119 -0.4228 -0.6571 -0.8444 33.4724 -5.8684 -3.2162 -4.4328 -19.6428 -14.0373 17.0897 -1.4568 0.6269 -3150.6034 -757.8885 -503.5247 15.3803 -126.6431 124.7304 -35.7991 -66.8777 -33.8503 -740.2143 -679.3632 -217.8982 -25.2290 -26.5732 36.1057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:9,10,14,7,5,6,13,8,11,4,12,3,2,1/E:(1,2)(5,6)/CRV:11.3,12.4,13.1/rA:38OO1N4CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s8;s1s2s11;s1;s13;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331894 0.000000 5.820506 4.163449 0.000000 4.385436 3.068500 1.547388 0.000000 6.094838 4.097552 1.559989 2.568250 0.000000 6.646734 4.927221 1.555684 2.526823 2.525037 0.000000 6.720307 5.356786 1.524211 2.524810 2.488354 2.521063 0.000000 3.758825 2.869920 2.609458 1.540243 3.117199 3.944882 3.084459 0.000000 5.717793 3.449966 2.616711 3.093640 1.532402 3.098585 3.902394 3.685856 0.000000 7.141524 5.800181 2.616342 3.146935 3.936937 1.533264 3.027277 4.582265 4.578757 0.000000 2.386845 2.474426 3.951444 2.536452 4.477352 5.053636 4.533215 1.546851 4.680158 5.502790 0.000000 1.371970 1.260493 4.496747 3.130046 4.723636 5.393677 5.451350 2.558189 4.415232 6.027149 1.528963 0.000000 1.510376 2.815043 6.814047 5.476014 6.902069 7.486120 7.887910 5.026453 6.211752 8.073942 3.808807 2.472547 0.000000 2.493166 3.449621 7.535419 6.322229 7.350520 8.368436 8.559052 5.632091 6.608584 9.134332 4.538898 3.267731 1.528277 0.000000 3.978693 2.362322 2.135918 1.100752 2.771893 2.681309 3.447789 2.172783 2.707682 3.445043 2.719685 2.733916 4.834590 5.741690 0.000000 4.691081 3.799745 2.134289 1.103217 3.490221 2.689595 2.729816 2.182488 4.085344 2.717135 2.835779 3.623309 5.858852 6.875048 1.795341 0.000000 7.198449 5.176607 2.133483 3.480224 1.104796 2.682852 2.639149 4.106036 2.192227 4.073697 5.529325 5.827092 7.988272 8.415071 3.741138 4.255197 0.000000 5.899715 4.083445 2.143401 2.804345 1.102329 3.456278 2.622111 2.767691 2.178769 4.729525 4.172892 4.556807 6.792390 7.078457 3.186014 3.777650 1.783206 0.000000 6.240195 4.401966 2.137782 2.663526 2.743761 1.101595 3.442623 4.116941 2.724088 2.178499 5.008907 5.035664 6.893810 7.803442 2.346648 2.952712 3.082021 3.743166 0.000000 7.590447 5.723956 2.136933 3.449732 2.597266 1.104623 2.771079 4.726276 3.252285 2.180639 5.967468 6.293532 8.386235 9.170490 3.624025 3.714848 2.285134 3.584442 1.787877 0.000000 7.739186 6.217640 2.151682 3.472042 2.757318 2.670237 1.101216 4.127816 4.200282 3.193794 5.603363 6.438484 8.845479 9.486451 4.263437 3.679002 2.439699 3.034964 3.688006 2.473240 0.000000 6.560251 5.313240 2.152872 2.828593 2.642680 3.470897 1.099403 2.803243 4.095110 4.086187 4.296952 5.315627 7.779347 8.292132 3.798801 3.208959 2.897627 2.298723 4.265939 3.699819 1.795981 0.000000 6.782112 5.713950 2.160181 2.691396 3.455366 2.831957 1.099153 3.300970 4.746969 2.757466 4.545951 5.619659 8.035067 8.840137 3.691514 2.439128 3.676540 3.607453 3.779596 3.278521 1.800611 1.796107 0.000000 4.531976 3.948491 2.936268 2.194418 3.587670 4.334787 2.830018 1.104787 4.480083 4.780961 2.164880 3.485471 5.905048 6.466847 3.095617 2.498953 4.408649 3.096015 4.747032 5.038345 3.891462 2.331818 2.884923 0.000000 3.967652 2.719711 2.837543 2.190248 2.744361 4.264086 3.396234 1.104069 3.187390 5.191816 2.159616 2.715557 5.060531 5.396755 2.562135 3.100321 3.753494 2.140748 4.361334 4.873950 4.300659 2.932550 3.910107 1.788943 0.000000 4.670333 2.369644 2.929783 2.815455 2.209004 3.556767 4.286664 3.209347 1.103370 4.882834 3.904165 3.411130 5.111287 5.524752 2.200731 3.835384 3.126352 2.554977 3.045445 3.993414 4.817331 4.388309 4.994902 4.173212 2.718235 0.000000 6.260853 3.989271 2.951870 3.528522 2.212054 2.842418 4.322756 4.447598 1.102727 4.288849 5.364426 5.012243 6.641868 7.172267 2.987458 4.351331 2.557208 3.116942 2.215548 2.899711 4.483793 4.750694 5.078656 5.253532 4.130801 1.801514 0.000000 6.310677 4.036017 3.532883 4.081366 2.138249 4.069312 4.626009 4.421717 1.104903 5.585318 5.404661 5.058555 6.685815 6.851370 3.741540 5.115754 2.498527 2.468657 3.743814 4.019932 4.801755 4.656805 5.574323 5.162363 3.700853 1.776877 1.769391 0.000000 6.467031 5.418473 2.940987 2.893632 4.383613 2.214495 3.434484 4.287228 4.908723 1.102657 4.939343 5.479610 7.429311 8.593636 3.146587 2.167502 4.756016 5.066892 2.557410 3.120942 3.888928 4.375020 2.957416 4.519796 5.064138 4.969133 4.696457 5.983570 0.000000 7.794319 6.549586 2.948670 3.644994 4.297129 2.212756 2.773229 4.893020 5.221658 1.102251 5.928108 6.669440 8.845526 9.865422 4.197198 3.145394 4.281707 4.958430 3.116618 2.547194 2.768202 3.839065 2.301291 4.844991 5.526726 5.605287 5.052121 6.160382 1.796988 0.000000 7.883083 6.480636 3.531923 4.096936 4.661518 2.140340 4.028193 5.588686 5.100043 1.104433 6.437610 6.810025 8.689586 9.797541 4.191422 3.697284 4.673697 5.569079 2.471827 2.484622 4.012865 5.107708 3.811493 5.859838 6.151599 5.465328 4.583738 6.071389 1.769832 1.771342 0.000000 2.653757 3.159879 4.259192 2.756734 5.095029 5.150144 4.762418 2.212498 5.356118 5.290497 1.107223 2.155461 4.094260 5.079633 2.978263 2.611507 6.099737 4.935681 5.132867 6.156509 5.848537 4.689759 4.523801 2.587498 3.097563 4.623027 5.891009 6.199616 4.548767 5.698936 6.194119 0.000000 2.580644 3.192924 4.780526 3.490060 5.181715 6.012589 5.144710 2.186964 5.459530 6.463322 1.104657 2.144747 4.024429 4.487898 3.775520 3.778667 6.206657 4.672240 6.039715 6.871062 6.215507 4.700672 5.157656 2.425988 2.553853 4.690528 6.252077 6.051848 5.917317 6.783922 7.441055 1.760346 0.000000 2.059444 3.775286 7.588735 6.173096 7.824172 8.184707 8.621885 5.765819 7.179868 8.612864 4.411732 3.264755 1.100541 2.197302 5.560793 6.394069 8.912681 7.743732 7.593464 9.141275 9.609861 8.551885 8.654920 6.570620 5.942036 6.089504 7.547605 7.715911 7.865229 9.382777 9.195093 4.457920 4.573526 0.000000 2.130483 2.476638 6.463082 5.227307 6.505707 6.956697 7.684230 5.063782 5.644300 7.595924 4.064562 2.589148 1.103479 2.194913 4.412176 5.651246 7.554513 6.553877 6.244352 7.824751 8.572092 7.697675 7.882499 6.052672 5.073723 4.560887 5.930815 6.138359 7.005612 8.456005 8.109090 4.347759 4.530172 1.811241 0.000000 3.446231 4.257525 8.409572 7.234628 8.164336 9.140322 9.512145 6.653165 7.277805 9.924720 5.586194 4.239967 2.160791 1.105227 6.557966 7.788276 9.203843 7.955546 8.485490 9.921085 10.408389 9.287974 9.814468 7.527297 6.393072 6.204258 7.751520 7.458644 9.387512 10.715317 10.513437 6.077741 5.584414 2.535673 2.555038 0.000000 2.727449 4.127610 8.018644 6.755269 7.888189 8.973815 8.894906 5.862367 7.310546 9.681536 4.665975 3.664763 2.183580 1.102979 6.323632 7.254792 8.962433 7.493680 8.509044 9.796034 9.866238 8.527021 9.124313 6.555229 5.659183 6.245024 7.964762 7.550086 9.102795 10.331701 10.418878 5.181572 4.359098 2.547739 3.111329 1.785861 0.000000 2.808799 3.026301 7.006080 5.945141 6.628768 7.905078 8.036680 5.224016 5.849381 8.821109 4.384919 3.119845 2.186517 1.103075 5.377543 6.646686 7.658439 6.308752 7.360437 8.616932 8.905350 7.721970 8.440092 6.087808 4.795678 4.806360 6.485515 5.969351 8.400552 9.533503 9.501809 5.123708 4.363296 3.114631 2.526106 1.785506 1.797650 0.000000 1.2288938 0.2775726 0.2652449 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= 185 185 186 186 186 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43144 LenC2= 8042 LenP2D= 26082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.66D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -637.345145551245 -637.469152499804 -0.124006948559 -637.590311370423 -0.121158870620 -636.699840070581 0.890471299843 -637.588350789723 -0.888510719142 -637.692629715855 -0.104278926132 -637.694132890574 -0.001503174719 -637.694471661689 -0.000338771114 -637.694504588646 -0.000032926958 -637.694470544196 0.000034044451 -637.694470660650 -0.000000116454 -637.694470759375 -0.000000098725 -637.694470889118 -0.000000129743 -637.694470914892 -0.000000025774 -637.694470915965 -0.000000001073 -637.694470916013 -0.000000000048 -637.694470916006 0.000000000007 -637.694470916 17 6.347926819121e+02 -3.482260324621e+03 1.202969388300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 402653184 MDV= 244702010 LenX= 244702010 LenY= 244666225 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76481619e+00 -1.59720946e-01 4.46991818e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 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 1 1 0.006157923 0.011212379 0.011278447 -0.024231218 -0.041034447 -0.043089634 -0.007832908 -0.001111808 0.004234014 0.014876647 0.004660026 -0.016881886 0.000740427 -0.012771803 0.010659861 -0.002569113 -0.010044747 -0.015446801 -0.011774088 0.008977498 0.013436409 -0.008258398 -0.001653939 0.009492678 0.015294498 -0.004907047 -0.009146887 -0.007537012 0.010372873 -0.006333440 0.002497939 0.012334368 0.012106334 0.019567988 0.037195194 0.035323514 0.010470560 0.009416439 -0.002755950 0.003284078 -0.013007186 0.002138584 -0.011691787 0.003593244 0.013171074 -0.002106170 -0.007315973 0.005143211 0.002494838 0.008291804 -0.001153886 -0.006741613 0.002669106 -0.007859520 -0.002887684 0.003992501 0.010378844 0.006445083 0.003651934 0.004147846 0.004027898 -0.002513662 -0.004408962 0.003280445 -0.002591596 -0.005387683 0.003814692 -0.003533219 -0.003460540 0.001421643 -0.001447987 -0.002534394 0.002109516 0.004706411 -0.002712523 -0.004229664 -0.001922539 0.002095612 -0.004193051 -0.000981755 -0.002310440 -0.003163408 -0.000198396 0.003151094 0.001948077 0.000976165 -0.000908687 -0.001817805 -0.000138689 0.002697562 0.001541244 -0.003251959 0.000986249 -0.001306786 -0.003455539 -0.000551807 -0.003065898 -0.003656647 -0.008195134 0.000556406 -0.007270408 -0.005277727 0.002037481 -0.001522510 -0.000645425 0.002475693 0.000082063 -0.002421337 0.001637747 0.002743536 0.003016382 -0.003274222 -0.000543684 -0.001975049 0.043089634 0.010164945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -637.707914541744 -637.707955547818 -0.000041006074 -637.708264172252 -0.000308624434 -637.708259587293 0.000004584958 -637.708265094698 -0.000005507404 -637.708265109525 -0.000000014828 -637.708265181551 -0.000000072026 -637.708265184541 -0.000000002990 -637.708265184612 -0.000000000071 -637.708265184586 0.000000000025 -637.708265185 10 6.344279635593e+02 -3.441039160787e+03 1.182706196163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 402653184 MDV= 244702010 LenX= 244702010 LenY= 244666225 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.910246 -18.871062 -14.266545 -10.141074 -10.097511 -10.094185 -10.089999 -10.088733 -10.048380 -10.046977 -10.038699 -10.035620 -10.020465 -9.977554 -1.115339 -1.064871 -1.037854 -0.872899 -0.854275 -0.840338 -0.814376 -0.791107 -0.766971 -0.725808 -0.715622 -0.677089 -0.663664 -0.622624 -0.606382 -0.598370 -0.591584 -0.577763 -0.555007 -0.548606 -0.538638 -0.525393 -0.521215 -0.516022 -0.511241 -0.494295 -0.490666 -0.485762 -0.483684 -0.474517 -0.469031 -0.466797 -0.455881 -0.453922 -0.451347 -0.443835 -0.435676 -0.426905 -0.412170 -0.388094 -0.361017 -0.340609 -0.156452 -0.115108 -0.076626 -0.074381 -0.071002 -0.067678 -0.058844 -0.051242 -0.048237 -0.038563 -0.028104 -0.012534 -0.009530 -0.005111 -0.000962 0.004690 0.013673 0.017212 0.022321 0.030819 0.036498 0.042846 0.044694 0.046069 0.053404 0.058306 0.066553 0.070155 0.071806 0.076454 0.081094 0.083676 0.092331 0.099585 0.107584 0.108835 0.113417 0.124003 0.138526 0.145619 0.151564 0.160812 0.165796 0.169709 0.176869 0.180771 0.189916 0.191197 0.205145 0.211751 0.219200 0.224197 0.233257 0.241652 0.248391 0.257577 0.277208 0.287627 0.300872 0.305862 0.314376 0.319194 0.342408 0.356647 0.360049 0.373919 0.383825 0.402170 0.414357 0.447612 0.455241 0.534062 0.583987 0.593574 0.602523 0.652463 0.680692 0.700585 0.713461 0.717117 0.752009 0.766515 0.776164 0.783413 0.790501 0.813710 0.831631 0.844874 0.854742 0.869761 0.891107 0.909406 0.913658 0.920866 0.956718 0.963104 0.973318 0.979444 0.989475 0.993388 1.005848 1.018251 1.037148 1.037381 1.064841 1.078878 1.102418 1.127368 1.132557 1.183151 1.203377 1.221689 1.227738 1.258423 1.313896 1.436617 1.570284 1.644969 22.273489 22.323408 22.397947 22.412662 22.414814 22.430948 22.487266 22.498142 22.511598 22.527425 22.539366 31.317755 41.404522 41.445658 29.115370 29.117011 22.050135 15.957596 15.957886 15.958029 15.955778 15.956929 15.959550 15.957267 15.955792 15.956219 15.955647 15.956732 2.491994 1.762414 2.810611 1.412631 1.406684 1.426550 1.503318 1.505983 1.472322 1.381190 1.492801 1.538877 1.419732 1.118705 1.181472 1.449070 1.468369 1.172329 1.116376 1.106582 1.172461 1.736700 1.243485 1.273483 1.145796 1.366415 1.280512 1.237197 1.297556 1.278459 1.200869 1.258139 1.223429 1.386479 1.207110 1.266679 1.287169 1.449789 1.447789 1.711152 2.303069 2.392299 2.244114 1.855442 1.512945 1.412233 1.739532 1.859647 1.260355 1.342059 1.771561 1.276045 1.232860 1.089061 1.202105 1.310552 1.075185 1.193551 1.269562 1.153635 1.154933 1.357674 1.278809 1.293204 1.254372 1.452292 1.152628 1.489601 0.965860 1.296427 1.460900 1.222836 1.220017 1.242135 1.230184 1.422307 1.363322 1.478984 1.251242 1.699872 1.518320 1.406833 1.451526 1.483662 1.470737 1.473467 1.338891 1.880477 1.624332 1.603881 1.636901 1.522890 1.733138 1.662329 1.909127 1.878048 2.144175 1.721705 1.528925 2.196576 2.368932 2.028829 1.913638 1.781283 2.085960 2.165848 1.771373 2.019394 1.916408 2.729037 1.937425 1.737703 1.825833 2.227451 2.553941 2.577302 2.412305 2.404431 2.675550 2.638612 2.745670 2.676923 2.877161 3.029566 2.860024 3.008590 2.823954 2.910587 2.966254 2.799263 3.060438 3.038476 2.855408 2.669814 2.628151 2.840517 2.595666 2.689843 2.629708 2.654950 2.565157 2.630522 2.569725 2.691738 2.680862 2.657949 2.852571 2.669819 2.712593 2.854407 2.644329 2.783586 2.811378 2.872947 2.790019 2.882489 3.006286 4.145827 5.030943 5.318616 57.404539 57.393669 57.405518 57.410757 57.408103 57.403815 57.387494 57.391009 57.383620 57.381078 57.377659 80.068627 105.849914 105.840536 6.344279635593D+02 PT3243.200S 2017-11-22T01:53:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N 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 H H -0.232755 -0.255158 -0.072367 -0.368310 -0.294082 -0.292540 -0.607785 -0.417548 -0.753678 -0.723860 -0.545299 0.284348 -0.265723 -0.676160 0.321742 0.250392 0.255828 0.245057 0.272332 0.262071 0.268613 0.275241 0.277344 0.253821 0.221640 0.307426 0.243806 0.262476 0.239903 0.251040 0.272400 0.256818 0.282897 0.241007 0.234840 0.245960 0.238113 0.240147 1.00000 -10.09419 -10.09000 -10.08873 -10.04838 -10.04698 -10.03870 -10.03562 -10.02047 -9.97755 -1.11534 -1.06487 -1.03785 -0.87290 -0.85427 -0.84034 -0.81438 -0.79111 -0.76697 -0.72581 -0.71562 -0.67709 -0.66366 -0.62262 -0.60638 -0.59837 -0.59158 -0.57776 -0.55501 -0.54861 -0.53864 -0.52539 -0.52122 -0.51602 -0.51124 -0.49430 -0.49067 -0.48576 -0.48368 -0.47452 -0.46903 -0.46680 -0.45588 -0.45392 -0.45135 -0.44384 -0.43568 -0.42691 -0.41217 -0.38809 -0.36102 -0.34061 -0.15645 -0.11511 -0.07663 -0.07438 -0.07100 -0.06768 -0.05884 -0.05124 -0.04824 -0.03856 -0.02810 -0.01253 -0.00953 -0.00511 -0.00096 0.00469 0.01367 0.01721 0.02232 0.03082 0.03650 0.04285 0.04469 0.04607 0.05340 0.05831 0.06655 0.07015 0.07181 0.07645 0.08109 0.08368 0.09233 0.09958 0.10758 0.10883 0.11342 0.12400 0.13853 0.14562 0.15156 0.16081 0.16580 0.16971 0.17687 0.18077 0.18992 0.19120 0.20514 0.21175 0.21920 0.22420 0.23326 0.24165 0.24839 0.25758 0.27721 0.28763 0.30087 0.30586 0.31438 0.31919 0.34241 0.35665 0.36005 0.37392 0.38382 0.40217 0.41436 0.44761 0.45524 0.53406 0.58399 0.59357 0.60252 0.65246 0.68069 0.70059 0.71346 0.71712 0.75201 0.76652 0.77616 0.78341 0.79050 0.81371 0.83163 0.84487 0.85474 0.86976 0.89111 0.90941 0.91366 0.92087 0.95672 0.96310 0.97332 0.97944 0.98948 0.99339 1.00585 1.01825 1.03715 1.03738 1.06484 1.07888 1.10242 1.12737 1.13256 1.18315 1.20338 1.22169 1.22774 1.25842 1.31390 1.43662 1.57028 1.64497 22.27349 22.32341 22.39795 22.41266 22.41481 22.43095 22.48727 22.49814 22.51160 22.52742 22.53937 31.31775 41.40452 41.44566 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 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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 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85926 0.95238 0.89928 1.01098 1.20790 1.19655 0.17082 0.41004 0.40714 1.13250 0.85920 0.97006 0.86578 1.25664 1.04910 1.07905 0.43614 0.27225 0.35709 1.15952 0.83077 0.83008 0.80018 0.98976 0.99299 0.98549 0.18368 0.17214 0.16082 1.17437 0.81406 0.73453 0.66177 0.75407 0.91490 0.94693 0.02959 0.18357 0.14239 1.17441 0.81409 0.73895 0.63014 0.96090 0.69665 0.94290 0.16684 0.02306 0.14433 1.17439 0.81410 0.73858 0.62589 0.91821 0.93618 0.75153 0.17367 0.09467 0.06602 1.17428 0.81422 0.73708 0.71422 0.89229 0.94134 0.84414 0.15495 0.18686 0.12080 1.17424 0.81424 0.72043 0.65241 0.86279 0.93931 0.87372 0.09070 0.16548 0.11380 1.17416 0.81434 0.71872 0.73233 0.92918 0.91096 0.89822 0.18279 0.19580 0.16417 1.17418 0.81438 0.72111 0.71565 0.93538 0.85790 0.93869 0.20815 0.11272 0.22504 1.17422 0.81417 0.72222 0.67637 0.85757 0.90982 0.92131 0.08687 0.15990 0.20532 1.17465 0.81402 0.80686 0.23803 0.81693 0.82343 0.79249 0.02744 0.09622 0.13687 1.17447 0.81416 0.75382 0.61689 0.81688 0.89393 0.85520 0.10075 0.12472 0.11464 1.17422 0.81442 0.72780 0.67769 0.91803 0.89400 0.91127 0.18950 0.15864 0.18724 0.50856 0.17923 0.51340 0.23861 0.51217 0.24095 0.51356 0.23477 0.51245 0.21949 0.51217 0.23100 0.50784 0.22971 0.50900 0.22370 0.50892 0.21919 0.51375 0.24355 0.51165 0.25065 0.50177 0.19920 0.51010 0.25350 0.50276 0.23620 0.50924 0.25064 0.50988 0.24327 0.50253 0.22747 0.50445 0.23965 0.50381 0.21185 0.51398 0.24250 0.51053 0.25205 0.50474 0.25676 0.50739 0.25333 0.50867 0.25353 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N 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 H H -0.246751 -0.277814 -0.105434 -0.356179 -0.292283 -0.293242 -0.580173 -0.407136 -0.720661 -0.703210 -0.527755 0.273058 -0.265464 -0.652809 0.312216 0.247986 0.246882 0.251679 0.268061 0.256823 0.262448 0.267303 0.271880 0.242691 0.237695 0.299036 0.236400 0.261045 0.240114 0.246854 0.269995 0.255897 0.284333 0.243522 0.237412 0.238498 0.239281 0.237801 1.00000 -2.98097432e+00 -1.88330317e-02 2.88726005e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5769 -0.0479 0.7339 7.6125 -32.1601 -77.6751 -75.7951 -1.0888 -0.8290 -0.8771 29.7166 -15.7983 -13.9183 -1.0888 -0.8290 -0.8771 7.9338 38.5637 -10.9144 -14.2527 -1.0576 -26.1117 -9.7974 19.9180 -3.1804 1.9949 -3413.4856 -735.1916 -527.9810 -8.4975 -150.4896 119.5061 -19.6217 -64.3522 -13.3842 -812.7951 -735.2695 -220.4947 -18.4109 -28.3420 27.1661 0 -637.7082652 8.771E-9 3.663E-5 22.093598,-11.7456753,-10.3479226,-0.8095035,-0.6163619,-0.6521391 C01 [X(C11H24N1O2)] -2.8805575 0.3433754 0.2090652 @ 0.000103421 0.000098207 -0.000061063 -0.000035626 -0.000031802 -0.000054548 -0.000004461 0.000009225 0.000002438 0.000050815 -0.000075160 -0.000037459 -0.000007076 -0.000009316 0.000062336 -0.000034939 -0.000031432 -0.000083074 -0.000024090 0.000010291 0.000039019 -0.000072109 0.000042655 0.000032683 0.000015169 0.000030922 -0.000094766 -0.000009282 0.000030353 0.000020937 0.000107972 0.000024635 -0.000016008 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-0.000012028 178.12319999999994 AuxInfo=1/0/N:9,10,14,7,5,6,13,8,11,4,12,3,2,1/E:(1,2)(5,6)/CRV:11.3,12.4,13.1/rA:38OO1N4CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s8;s1s2s11;s1;s13;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000216724 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H24NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 1 1 AuxInfo=1/0/N:9,10,14,7,5,6,13,8,11,4,12,3,2,1/E:(1,2)(5,6)/CRV:11.3,12.4,13.1/rA:38OO1N4CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s8;s1s2s11;s1;s13;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3733.inp" -scrdir="/scratch/" chk=000216724-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 000216724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 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 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000089 0.096455 0.028049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.820907e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.1967389679 188 432 188 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:9,10,14,7,5,6,13,8,11,4,12,3,2,1/E:(1,2)(5,6)/CRV:11.3,12.4,13.1/rA:38OO1N4CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s8;s1s2s11;s1;s13;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331894 0.000000 5.820506 4.163448 0.000000 4.385436 3.068499 1.547388 0.000000 6.094838 4.097552 1.559990 2.568250 0.000000 6.646734 4.927221 1.555684 2.526823 2.525037 0.000000 6.720307 5.356786 1.524211 2.524810 2.488355 2.521063 0.000000 3.758825 2.869919 2.609458 1.540242 3.117199 3.944882 3.084460 0.000000 5.717794 3.449966 2.616711 3.093641 1.532401 3.098585 3.902395 3.685856 0.000000 7.141524 5.800180 2.616342 3.146935 3.936937 1.533264 3.027277 4.582265 4.578757 0.000000 2.386844 2.474426 3.951445 2.536452 4.477353 5.053636 4.533215 1.546851 4.680158 5.502790 0.000000 1.371970 1.260493 4.496746 3.130045 4.723636 5.393677 5.451350 2.558188 4.415232 6.027149 1.528962 0.000000 1.510376 2.815043 6.814047 5.476014 6.902069 7.486121 7.887910 5.026453 6.211753 8.073942 3.808807 2.472548 0.000000 2.493165 3.449621 7.535418 6.322228 7.350520 8.368436 8.559052 5.632090 6.608584 9.134332 4.538897 3.267731 1.528276 0.000000 3.978693 2.362322 2.135917 1.100753 2.771893 2.681310 3.447789 2.172783 2.707682 3.445043 2.719685 2.733916 4.834589 5.741689 0.000000 4.691081 3.799745 2.134289 1.103217 3.490222 2.689595 2.729816 2.182488 4.085344 2.717135 2.835780 3.623308 5.858853 6.875047 1.795341 0.000000 7.198449 5.176606 2.133483 3.480224 1.104796 2.682852 2.639149 4.106036 2.192227 4.073697 5.529326 5.827092 7.988272 8.415070 3.741138 4.255197 0.000000 5.899716 4.083445 2.143401 2.804345 1.102329 3.456278 2.622111 2.767692 2.178768 4.729525 4.172892 4.556807 6.792390 7.078456 3.186014 3.777649 1.783206 0.000000 6.240195 4.401965 2.137783 2.663527 2.743761 1.101596 3.442624 4.116941 2.724088 2.178500 5.008907 5.035664 6.893810 7.803441 2.346648 2.952712 3.082021 3.743166 0.000000 7.590448 5.723955 2.136933 3.449733 2.597266 1.104623 2.771079 4.726277 3.252285 2.180639 5.967468 6.293532 8.386235 9.170490 3.624025 3.714848 2.285135 3.584443 1.787876 0.000000 7.739186 6.217639 2.151683 3.472043 2.757318 2.670237 1.101216 4.127816 4.200282 3.193794 5.603363 6.438483 8.845480 9.486451 4.263438 3.679002 2.439699 3.034964 3.688006 2.473240 0.000000 6.560251 5.313239 2.152871 2.828593 2.642680 3.470897 1.099403 2.803244 4.095110 4.086186 4.296953 5.315627 7.779347 8.292132 3.798801 3.208959 2.897626 2.298723 4.265939 3.699819 1.795981 0.000000 6.782112 5.713949 2.160181 2.691396 3.455366 2.831956 1.099153 3.300970 4.746969 2.757465 4.545952 5.619659 8.035067 8.840137 3.691513 2.439127 3.676540 3.607454 3.779596 3.278521 1.800612 1.796107 0.000000 4.531977 3.948490 2.936267 2.194417 3.587670 4.334787 2.830018 1.104787 4.480082 4.780960 2.164880 3.485471 5.905049 6.466847 3.095617 2.498953 4.408649 3.096014 4.747032 5.038345 3.891462 2.331818 2.884923 0.000000 3.967653 2.719710 2.837542 2.190247 2.744361 4.264085 3.396234 1.104069 3.187390 5.191815 2.159617 2.715557 5.060532 5.396755 2.562134 3.100321 3.753494 2.140747 4.361334 4.873950 4.300659 2.932550 3.910107 1.788943 0.000000 4.670333 2.369644 2.929783 2.815454 2.209004 3.556767 4.286665 3.209347 1.103371 4.882833 3.904165 3.411130 5.111287 5.524752 2.200730 3.835383 3.126352 2.554977 3.045445 3.993413 4.817331 4.388308 4.994901 4.173211 2.718235 0.000000 6.260853 3.989271 2.951869 3.528522 2.212054 2.842418 4.322757 4.447598 1.102727 4.288849 5.364426 5.012243 6.641868 7.172266 2.987458 4.351330 2.557208 3.116942 2.215548 2.899711 4.483793 4.750693 5.078656 5.253531 4.130800 1.801514 0.000000 6.310677 4.036017 3.532883 4.081366 2.138249 4.069313 4.626010 4.421717 1.104904 5.585319 5.404662 5.058555 6.685815 6.851369 3.741540 5.115754 2.498527 2.468657 3.743814 4.019933 4.801755 4.656805 5.574324 5.162362 3.700852 1.776877 1.769391 0.000000 6.467031 5.418473 2.940987 2.893632 4.383613 2.214494 3.434484 4.287228 4.908723 1.102657 4.939343 5.479610 7.429311 8.593636 3.146588 2.167501 4.756015 5.066892 2.557410 3.120942 3.888928 4.375020 2.957415 4.519796 5.064138 4.969132 4.696457 5.983570 0.000000 7.794319 6.549586 2.948671 3.644995 4.297130 2.212756 2.773230 4.893021 5.221658 1.102250 5.928108 6.669440 8.845526 9.865421 4.197199 3.145393 4.281707 4.958430 3.116619 2.547194 2.768203 3.839065 2.301291 4.844990 5.526725 5.605286 5.052121 6.160382 1.796988 0.000000 7.883083 6.480636 3.531923 4.096936 4.661518 2.140340 4.028193 5.588686 5.100043 1.104433 6.437610 6.810025 8.689586 9.797541 4.191422 3.697284 4.673697 5.569079 2.471827 2.484621 4.012865 5.107708 3.811493 5.859838 6.151598 5.465327 4.583738 6.071389 1.769832 1.771342 0.000000 2.653758 3.159879 4.259191 2.756733 5.095028 5.150143 4.762418 2.212497 5.356118 5.290497 1.107222 2.155461 4.094260 5.079633 2.978263 2.611507 6.099737 4.935680 5.132867 6.156508 5.848537 4.689759 4.523800 2.587498 3.097563 4.623026 5.891008 6.199615 4.548767 5.698936 6.194119 0.000000 2.580644 3.192924 4.780525 3.490060 5.181715 6.012589 5.144710 2.186964 5.459530 6.463323 1.104658 2.144747 4.024430 4.487897 3.775520 3.778667 6.206657 4.672240 6.039715 6.871062 6.215507 4.700673 5.157656 2.425988 2.553853 4.690528 6.252076 6.051848 5.917317 6.783922 7.441055 1.760346 0.000000 2.059444 3.775286 7.588735 6.173096 7.824172 8.184707 8.621885 5.765819 7.179868 8.612864 4.411731 3.264755 1.100541 2.197302 5.560792 6.394069 8.912681 7.743732 7.593464 9.141276 9.609861 8.551885 8.654920 6.570620 5.942037 6.089504 7.547604 7.715911 7.865229 9.382777 9.195094 4.457921 4.573526 0.000000 2.130483 2.476639 6.463082 5.227307 6.505707 6.956698 7.684230 5.063782 5.644301 7.595924 4.064562 2.589149 1.103478 2.194912 4.412176 5.651246 7.554514 6.553877 6.244353 7.824751 8.572092 7.697675 7.882498 6.052672 5.073724 4.560888 5.930815 6.138359 7.005612 8.456005 8.109090 4.347759 4.530172 1.811241 0.000000 3.446230 4.257525 8.409572 7.234628 8.164336 9.140322 9.512145 6.653165 7.277806 9.924720 5.586193 4.239968 2.160791 1.105228 6.557965 7.788276 9.203843 7.955546 8.485490 9.921085 10.408389 9.287974 9.814467 7.527297 6.393072 6.204258 7.751519 7.458644 9.387512 10.715317 10.513437 6.077741 5.584414 2.535673 2.555038 0.000000 2.727448 4.127610 8.018643 6.755269 7.888189 8.973814 8.894906 5.862366 7.310546 9.681535 4.665974 3.664763 2.183580 1.102978 6.323631 7.254792 8.962433 7.493679 8.509043 9.796033 9.866238 8.527021 9.124313 6.555229 5.659183 6.245024 7.964761 7.550085 9.102795 10.331701 10.418877 5.181572 4.359098 2.547739 3.111329 1.785861 0.000000 2.808799 3.026301 7.006080 5.945140 6.628767 7.905078 8.036681 5.224016 5.849381 8.821109 4.384919 3.119846 2.186517 1.103075 5.377542 6.646686 7.658438 6.308752 7.360437 8.616932 8.905349 7.721969 8.440092 6.087808 4.795678 4.806360 6.485515 5.969350 8.400552 9.533503 9.501809 5.123708 4.363296 3.114632 2.526106 1.785506 1.797650 0.000000 C11H24NO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:9,10,14,7,5,6,13,8,11,4,12,3,2,1/E:(1,2)(5,6)/CRV:11.3,12.4,13.1/rA:38OO1N4CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s8;s1s2s11;s1;s13;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2288938 0.2775726 0.2652449 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= 8778 NPrTT= 43144 LenC2= 8042 LenP2D= 26082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.66D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -637.353668874327 -637.473097110696 -0.119428236369 -637.549171193524 -0.076074082828 -636.916966752445 0.632204441079 -637.648533105664 -0.731566353219 -637.693770070002 -0.045236964339 -637.707230145165 -0.013460075162 -637.708095068342 -0.000864923177 -637.708120087861 -0.000025019519 -637.708195142741 -0.000075054880 -637.708195457027 -0.000000314286 -637.708195419371 0.000000037656 -637.708195515741 -0.000000096371 -637.708195534229 -0.000000018488 -637.708195534997 -0.000000000769 -637.708195535090 -0.000000000093 -637.708195535057 0.000000000033 -637.708195535 17 6.344281972839e+02 -3.441039354734e+03 1.182706222947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 402653184 MDV= 244701690 LenX= 244701690 LenY= 244665905 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210789. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 1.28D+02 4.78D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 2.34D+01 1.69D+00. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 5.46D-02 1.80D-02. 114 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 7.20D-06 2.59D-04. 44 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 2.83D-10 1.39D-06. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 6.40D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 503 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.601 0.647 122.492 0.701 1.713 111.919 215.655 -13.292 211.223 2.149 7.794 180.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2127.200S 2017-11-22T02:03:47.000+01:00 -18.91025 -18.87106 -14.26656 -10.14107 -10.09752 -10.09419 -10.09000 -10.08873 -10.04838 -10.04696 -10.03869 -10.03562 -10.02046 -9.97754 -1.11534 -1.06488 -1.03785 -0.87289 -0.85428 -0.84034 -0.81438 -0.79111 -0.76697 -0.72581 -0.71562 -0.67709 -0.66366 -0.62263 -0.60639 -0.59837 -0.59158 -0.57776 -0.55501 -0.54860 -0.53863 -0.52539 -0.52122 -0.51602 -0.51124 -0.49429 -0.49066 -0.48576 -0.48368 -0.47452 -0.46903 -0.46680 -0.45588 -0.45392 -0.45135 -0.44383 -0.43567 -0.42690 -0.41216 -0.38809 -0.36102 -0.34060 -0.15645 -0.11510 -0.07663 -0.07438 -0.07101 -0.06768 -0.05884 -0.05124 -0.04823 -0.03856 -0.02810 -0.01254 -0.00953 -0.00511 -0.00096 0.00469 0.01368 0.01722 0.02232 0.03082 0.03650 0.04285 0.04470 0.04607 0.05340 0.05831 0.06657 0.07016 0.07181 0.07646 0.08110 0.08368 0.09234 0.09959 0.10759 0.10884 0.11342 0.12401 0.13853 0.14562 0.15157 0.16082 0.16581 0.16971 0.17688 0.18077 0.18992 0.19120 0.20514 0.21175 0.21920 0.22421 0.23325 0.24166 0.24839 0.25759 0.27723 0.28763 0.30091 0.30587 0.31440 0.31920 0.34242 0.35665 0.36004 0.37392 0.38384 0.40217 0.41436 0.44763 0.45525 0.53406 0.58402 0.59357 0.60250 0.65246 0.68069 0.70057 0.71346 0.71713 0.75201 0.76651 0.77617 0.78342 0.79050 0.81371 0.83164 0.84488 0.85477 0.86977 0.89111 0.90940 0.91366 0.92087 0.95672 0.96310 0.97332 0.97945 0.98948 0.99340 1.00586 1.01825 1.03716 1.03738 1.06484 1.07887 1.10242 1.12735 1.13255 1.18315 1.20337 1.22169 1.22773 1.25842 1.31390 1.43659 1.57029 1.64499 22.27349 22.32341 22.39796 22.41267 22.41481 22.43095 22.48727 22.49815 22.51160 22.52744 22.53938 31.31774 41.40452 41.44566 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N 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 H H -0.246803 -0.277854 -0.105613 -0.356017 -0.292263 -0.293207 -0.580100 -0.406996 -0.720634 -0.703084 -0.527712 0.273167 -0.265555 -0.652660 0.312215 0.247915 0.246864 0.251714 0.268056 0.256807 0.262423 0.267317 0.271837 0.242671 0.237615 0.299023 0.236393 0.261038 0.240070 0.246821 0.269966 0.255849 0.284323 0.243540 0.237416 0.238464 0.239241 0.237755 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.246803 -0.277854 -0.105613 0.204113 0.206315 0.231656 0.221476 0.073290 0.075821 0.053772 0.012459 0.273167 0.215401 0.062800 1.00000 -2.88355620e+00 -2.53710917e-01 -2.86596048e-01 1.56600811e+02 6.46584641e-01 1.22492057e+02 7.00713702e-01 1.71250235e+00 1.11919182e+02 -20.8166 -9.5680 -5.9995 -0.0005 -0.0004 0.0004 14.6587 27.8327 46.0771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.5150 27.7070 46.0448 72.1194 78.0157 98.1206 105.6375 147.3413 168.2324 183.6568 212.9656 234.3314 239.9909 246.7553 275.0692 303.5045 307.1338 321.7539 350.6287 367.6224 387.9267 441.4549 451.5467 488.6658 529.2806 561.9941 628.6742 690.9508 750.9387 780.5772 789.6866 796.3920 812.6701 839.7460 860.5329 876.4687 902.2266 956.3493 998.0056 1014.7764 1022.0572 1033.8211 1062.4158 1069.9461 1079.2080 1096.3321 1117.8015 1120.7374 1150.1339 1156.7151 1166.9109 1185.7166 1207.4987 1209.1126 1258.5707 1276.9372 1288.1090 1303.8813 1322.0875 1334.2626 1343.0269 1353.7105 1364.8276 1372.0464 1381.1771 1397.5359 1413.8403 1421.8071 1435.5305 1442.8547 1457.1572 1460.4421 1462.4138 1465.3550 1471.6198 1474.2856 1476.7382 1482.2328 1484.9862 1487.7097 1492.0976 1495.3362 1507.5150 1612.4453 2996.8724 2999.2235 3006.8469 3008.1887 3015.8691 3025.6961 3029.3498 3031.6829 3039.1383 3040.9051 3067.2091 3077.5850 3085.7950 3089.0774 3094.8511 3095.1219 3097.9754 3101.6722 3110.9472 3118.6858 3122.3532 3130.4687 3140.9727 3152.7379 3.0084 3.0832 4.8793 2.3241 3.3417 2.5508 2.8219 2.1194 2.2047 1.7860 1.1557 2.0472 1.6040 1.7914 1.4020 1.3715 1.9376 3.1965 2.5337 2.3843 3.4662 2.8112 2.7186 2.7926 2.5908 3.2824 3.5443 2.8710 1.5579 1.6214 1.8985 1.1913 1.5332 1.7698 2.4470 2.5789 2.4085 2.4515 2.3778 2.0751 2.1291 2.0637 2.1842 1.8950 2.0872 2.1971 1.8996 1.6113 1.6467 1.6536 1.6847 3.2046 1.6730 1.5156 1.3534 1.1368 1.1204 1.1551 1.2808 1.1957 1.3289 1.2968 1.5352 1.2995 1.3468 1.2267 1.1966 1.1799 1.1589 1.0932 1.0866 1.0920 1.0610 1.0426 1.0698 1.0687 1.0584 1.0536 1.0647 1.0413 1.0492 1.0696 1.0579 7.3925 1.0379 1.0362 1.0641 1.0374 1.0600 1.0582 1.0572 1.0403 1.0603 1.0600 1.0969 1.1025 1.1030 1.0985 1.0985 1.1002 1.1003 1.1017 1.1034 1.1059 1.1034 1.1077 1.1040 1.1043 0.0000 0.0014 0.0061 0.0071 0.0120 0.0145 0.0186 0.0271 0.0368 0.0355 0.0309 0.0662 0.0544 0.0643 0.0625 0.0744 0.1077 0.1950 0.1835 0.1898 0.3073 0.3228 0.3266 0.3929 0.4276 0.6108 0.8253 0.8076 0.5176 0.5821 0.6975 0.4452 0.5966 0.7353 1.0676 1.1672 1.1551 1.3210 1.3954 1.2590 1.3104 1.2995 1.4526 1.2782 1.4323 1.5559 1.3984 1.1924 1.2834 1.3036 1.3516 2.6546 1.4372 1.3055 1.2631 1.0921 1.0953 1.1570 1.3190 1.2542 1.4122 1.4001 1.6849 1.4414 1.5137 1.4116 1.4092 1.4053 1.4071 1.3409 1.3594 1.3723 1.3369 1.3190 1.3650 1.3686 1.3599 1.3638 1.3833 1.3578 1.3763 1.4091 1.4165 11.3242 5.4919 5.4917 5.6684 5.5313 5.6804 5.7080 5.7162 5.6332 5.7698 5.7753 6.0799 6.1526 6.1882 6.1758 6.1990 6.2096 6.2220 6.2445 6.2916 6.3373 6.3379 6.3959 6.4174 6.4669 0.1657 0.9996 1.8981 0.7820 1.8630 1.2972 4.7017 0.6443 2.1561 5.8937 0.3714 4.0890 0.9505 0.2002 1.9095 0.1068 2.6469 24.0358 0.4053 1.0283 5.8214 1.0349 1.8245 1.0241 1.1553 2.7077 2.3933 1.2152 25.6539 20.8413 11.5352 10.8059 12.0918 3.8113 11.7677 3.7826 13.7434 13.3237 35.3073 31.8417 25.6128 12.5123 2.0353 8.0600 26.9225 21.4217 1.2105 20.5170 41.5472 4.1061 13.9232 316.7643 2.9083 2.0006 11.8818 14.8394 4.1831 6.1415 2.0613 19.9363 18.7225 4.1146 32.2477 1.5414 5.2854 22.8150 27.0168 25.4047 34.8757 40.2006 12.1445 10.5794 1.3559 16.6687 24.0467 9.2088 17.0443 13.7144 20.5810 22.8330 21.1571 36.1291 3.3391 209.7561 15.4648 9.1902 6.2147 4.0596 8.9714 11.7792 8.4399 11.7607 9.5469 20.4938 2.7494 11.5818 4.2636 10.3003 20.5451 5.2280 1.9565 5.9458 12.3949 5.4948 23.1740 21.7350 7.3381 5.0780 8 8 7 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 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