Gaussian 09 GINC-KIMIK2027 CBGUSER 000185074 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 228.1586999999999 0 1 AuxInfo=1/0/N:7,8,13,10,17,11,12,15,16,5,4,6,9,14,18,1,2,3/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:38O1OO1CCC3CCC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;;;s6;s6;s10;s1s9s10;s9s11;s9s12;s13;s2s3s17;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s10;s11;s12;s13;s13;s15;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19208.inp" -scrdir="/scratch/" chk=000185074.chk nprocshared=4 mem=7GB #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 000185074 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 15 16 17 17 17 14 18 38 18 5 7 8 19 6 20 21 11 12 22 23 24 25 26 27 14 15 16 13 14 28 29 15 30 16 31 17 32 33 34 35 18 36 37 1.2147 1.3817 0.9927 1.2083 1.5497 1.5317 1.532 1.1211 1.5017 1.1096 1.1098 1.4064 1.4049 1.0971 1.0945 1.0956 1.0957 1.0969 1.0944 1.4926 1.4025 1.4055 1.531 1.5174 1.1107 1.1105 1.3943 1.0886 1.394 1.0889 1.5319 1.1119 1.1093 1.0897 1.0944 1.4935 1.1242 1.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 5 7 7 8 4 4 4 6 6 20 5 5 11 4 4 4 22 22 23 4 4 4 25 25 26 14 14 15 13 13 13 14 14 28 6 6 15 6 6 16 10 10 10 17 17 32 1 1 9 9 9 11 9 9 12 13 13 13 18 18 36 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 38 7 8 19 8 19 19 6 20 21 20 21 21 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 15 16 16 14 28 29 28 29 29 15 30 30 16 31 31 17 32 33 32 33 33 9 10 10 11 34 34 12 35 35 18 36 37 36 37 37 3 17 17 112.6999 111.561 111.5497 106.5708 110.8528 108.0459 108.0399 113.7847 108.7835 108.745 110.0877 110.014 105.047 120.36 120.4428 119.1938 111.6436 111.7192 111.2179 107.4365 107.0922 107.4884 111.1639 111.5861 111.7084 107.0985 107.5084 107.5406 122.9078 117.8496 119.2363 113.5428 108.7728 110.1905 109.8152 108.588 105.6336 120.4632 119.7449 119.7915 120.2465 119.962 119.7902 112.282 109.9177 109.4844 109.2468 110.0071 105.6908 120.8182 122.244 116.9378 120.3299 120.5034 119.1649 120.5252 119.0923 120.3822 111.3856 109.3605 111.7918 109.278 110.2748 104.5021 119.1222 109.5732 131.3045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 38 38 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 4 4 20 20 21 21 5 5 12 12 5 5 11 11 15 15 16 16 14 14 16 16 14 14 15 15 14 14 14 28 28 28 29 29 29 13 13 28 28 29 29 6 6 30 30 6 6 31 31 10 10 10 32 32 32 33 33 33 13 13 36 36 37 37 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 3 17 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 12 11 12 11 12 15 30 15 30 16 31 16 31 1 10 1 10 11 34 11 34 12 35 12 35 17 32 33 17 32 33 17 32 33 1 9 1 9 1 9 9 34 9 34 9 35 9 35 18 36 37 18 36 37 18 36 37 2 3 2 3 2 3 -1.4426 178.6236 -62.2772 174.6061 60.7154 62.3032 -60.8135 -174.7042 -179.9936 56.8896 -57.001 64.5989 -55.7375 -175.8465 -60.3708 179.2928 59.1838 -178.5764 61.0872 -59.0218 175.8286 -64.6838 55.7385 -59.1953 60.2923 -179.2854 59.0139 178.5015 -61.0762 -90.4812 90.1971 31.9203 -147.4014 147.223 -32.0987 -179.2253 1.0063 0.1048 -179.6636 179.6032 -0.8246 0.2737 179.8459 157.3021 -22.8 -21.7779 158.12 -179.5494 -0.0436 -0.4816 179.0242 179.9771 0.1705 0.8622 -178.9444 -66.2536 55.575 171.2541 171.1556 -67.0158 48.6633 55.7987 177.6273 -66.6937 19.219 -160.6774 141.2325 -38.6638 -103.7188 76.3848 0.0028 -179.5096 179.7711 0.2587 -0.7623 179.0418 179.6648 -0.5311 -177.7536 61.3546 -53.8807 60.0361 -60.8557 -176.091 -55.5575 -176.4494 68.3154 168.8343 -11.0888 -70.2256 109.8514 44.1062 -135.8168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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= 11026 NPrTT= 55716 LenC2= 9125 LenP2D= 29246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.98D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00239 0.00279 0.00346 0.00348 0.00357 0.00468 0.00740 0.00748 0.01589 0.01684 0.01924 0.02014 0.02055 0.02072 0.02094 0.02114 0.02119 0.02137 0.03288 0.03617 0.03669 0.03778 0.03921 0.04063 0.04635 0.04813 0.04851 0.04932 0.05264 0.05424 0.05448 0.05451 0.05468 0.05553 0.05560 0.08354 0.09577 0.09662 0.09791 0.12285 0.13021 0.13097 0.13267 0.15718 0.15964 0.15999 0.16000 0.16000 0.16000 0.16002 0.16008 0.16012 0.16051 0.16074 0.17565 0.17675 0.21758 0.21997 0.22106 0.22615 0.22961 0.23750 0.23978 0.24239 0.25037 0.25099 0.25468 0.25932 0.27257 0.28916 0.29256 0.29342 0.29746 0.30110 0.31171 0.31632 0.32078 0.32347 0.32432 0.32528 0.32578 0.32613 0.32653 0.32794 0.33130 0.33947 0.34036 0.34093 0.34171 0.34227 0.34307 0.34356 0.34567 0.34865 0.34889 0.34976 0.35295 0.41288 0.41639 0.44748 0.45221 0.45643 0.47376 0.48789 0.49394 0.82625 0.99990 RFO step: Lambda=-5.21576719D-08. 1 2 0.00101019 0.00000066 0.00000046 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.39738 2.65849 1.88201 2.36403 2.96600 2.92220 2.92206 2.09882 2.87237 2.09302 2.09334 2.68514 2.68900 2.08884 2.09091 2.08950 2.08961 2.08897 2.09119 2.83534 2.68614 2.68714 2.91150 2.90190 2.09640 2.09747 2.66298 2.07202 2.65707 2.07184 2.91173 2.08692 2.08929 2.06927 2.06966 2.86017 2.08905 2.09455 1.90026 1.96168 1.95879 1.83845 1.93722 1.88028 1.88118 2.01110 1.88039 1.88068 1.90926 1.90887 1.86821 2.11215 2.11427 2.05676 1.94049 1.94513 1.92847 1.88488 1.88058 1.88186 1.92960 1.93858 1.94573 1.88096 1.88158 1.88499 2.14417 2.07143 2.06754 1.99182 1.91414 1.92924 1.87932 1.90005 1.84272 2.11673 2.07910 2.08733 2.11496 2.07988 2.08830 1.96863 1.91122 1.90715 1.90005 1.90987 1.86399 2.10396 2.10686 2.07231 2.10354 2.10182 2.07780 2.10678 2.05888 2.11751 1.96614 1.92447 1.94689 1.88902 1.87885 1.85389 2.12119 1.93747 2.22453 -0.01170 3.13119 -1.10595 3.04065 1.03035 1.09225 -1.04433 -3.05464 3.13454 0.99795 -1.01235 1.14428 -0.95963 -3.05159 -1.06557 3.11371 1.02175 -3.12132 1.05796 -1.03400 3.06121 -1.13468 0.96846 -1.01053 1.07676 -3.10328 1.04467 3.13196 -1.04808 -1.59742 1.54146 0.52363 -2.62068 2.56464 -0.57967 3.12973 -0.01976 -0.00923 3.12447 -3.12896 0.02266 0.01000 -3.12156 3.14048 -0.01262 -0.01087 3.11921 3.13673 0.00151 0.00488 -3.13035 -3.13638 -0.00130 -0.00411 3.13097 -1.19950 0.91924 2.95530 2.97372 -1.19072 0.84534 0.94897 3.06771 -1.17942 -0.02097 3.13216 2.10825 -1.02182 -2.18519 0.96793 0.00189 3.13720 -3.13177 0.00354 -0.00344 -3.13830 3.12808 -0.00678 -3.02540 1.14542 -0.91005 1.13272 -0.97964 -3.03512 -0.89855 -3.01091 1.21680 3.12440 -0.01580 -1.02631 2.11667 0.97072 -2.16948 -0.00002 -0.00007 -0.00002 -0.00007 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00012 -0.00036 -0.00050 -0.00032 -0.00080 -0.00094 -0.00075 -0.00065 -0.00079 -0.00061 0.00073 0.00046 0.00099 0.00073 0.00083 0.00056 0.00005 0.00015 0.00020 0.00029 -0.00005 0.00005 0.00011 0.00021 -0.00005 0.00001 0.00002 0.00009 0.00015 0.00016 -0.00006 0.00000 0.00001 -0.00055 -0.00044 -0.00076 -0.00065 -0.00050 -0.00038 2.39737 2.65831 1.88197 2.36396 2.96608 2.92219 2.92201 2.09882 2.87234 2.09305 2.09334 2.68514 2.68902 2.08884 2.09091 2.08951 2.08961 2.08897 2.09119 2.83525 2.68616 2.68716 2.91143 2.90188 2.09638 2.09757 2.66297 2.07200 2.65707 2.07183 2.91194 2.08695 2.08924 2.06928 2.06967 2.86015 2.08904 2.09450 1.90054 1.96162 1.95889 1.83840 1.93727 1.88024 1.88117 2.01108 1.88038 1.88068 1.90928 1.90900 1.86808 2.11214 2.11427 2.05678 1.94054 1.94518 1.92852 1.88482 1.88052 1.88182 1.92958 1.93864 1.94577 1.88089 1.88157 1.88497 2.14414 2.07151 2.06749 1.99174 1.91419 1.92934 1.87967 1.89981 1.84253 2.11669 2.07910 2.08737 2.11497 2.07986 2.08832 1.96856 1.91117 1.90720 1.90000 1.90984 1.86415 2.10408 2.10679 2.07227 2.10360 2.10180 2.07777 2.10679 2.05884 2.11753 1.96613 1.92427 1.94678 1.88909 1.87897 1.85404 2.12133 1.93743 2.22443 -0.01173 3.13126 -1.10736 3.03924 1.02909 1.09094 -1.04566 -3.05580 3.13324 0.99664 -1.01350 1.14382 -0.96008 -3.05206 -1.06614 3.11314 1.02116 -3.12189 1.05740 -1.03458 3.06088 -1.13507 0.96812 -1.01084 1.07639 -3.10359 1.04434 3.13157 -1.04842 -1.59628 1.54267 0.52477 -2.61947 2.56570 -0.57854 3.12968 -0.01995 -0.00935 3.12420 -3.12891 0.02256 0.01012 -3.12160 3.14044 -0.01240 -0.01085 3.11950 3.13682 0.00149 0.00490 -3.13043 -3.13646 -0.00148 -0.00413 3.13085 -1.19986 0.91874 2.95499 2.97292 -1.19166 0.84458 0.94832 3.06692 -1.18002 -0.02024 3.13261 2.10924 -1.02109 -2.18437 0.96849 0.00194 3.13735 -3.13157 0.00383 -0.00349 -3.13824 3.12818 -0.00658 -3.02546 1.14543 -0.91004 1.13281 -0.97949 -3.03496 -0.89861 -3.01091 1.21681 3.12384 -0.01624 -1.02707 2.11602 0.97022 -2.16987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.005096 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.415663e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 15 16 17 17 17 14 18 38 18 5 7 8 19 6 20 21 11 12 22 23 24 25 26 27 14 15 16 13 14 28 29 15 30 16 31 17 32 33 34 35 18 36 37 1.2686 1.4068 0.9959 1.251 1.5695 1.5464 1.5463 1.1106 1.52 1.1076 1.1077 1.4209 1.423 1.1054 1.1065 1.1057 1.1058 1.1054 1.1066 1.5004 1.4214 1.422 1.5407 1.5356 1.1094 1.1099 1.4092 1.0965 1.4061 1.0964 1.5408 1.1044 1.1056 1.095 1.0952 1.5135 1.1055 1.1084 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 5 5 5 7 7 8 4 4 4 6 6 20 5 5 11 4 4 4 22 22 23 4 4 4 25 25 26 14 14 15 13 13 13 14 14 28 6 6 15 6 6 16 10 10 10 17 17 32 1 1 9 9 9 11 9 9 12 13 13 13 18 18 36 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 38 7 8 19 8 19 19 6 20 21 20 21 21 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 15 16 16 14 28 29 28 29 29 15 30 30 16 31 31 17 32 33 32 33 33 9 10 10 11 34 34 12 35 35 18 36 37 36 37 37 3 17 17 108.877 112.3963 112.2303 105.3352 110.9944 107.7318 107.7838 115.2275 107.7382 107.755 109.3928 109.3703 107.0408 121.0172 121.1388 117.8439 111.1821 111.4476 110.493 107.9957 107.7491 107.8226 110.5579 111.0722 111.482 107.7709 107.8064 108.0017 122.8521 118.6842 118.4614 114.1229 109.672 110.5371 107.6774 108.8647 105.5803 121.2797 119.1237 119.5951 121.1785 119.1683 119.6507 112.7941 109.5049 109.2718 108.8647 109.4275 106.7989 120.5479 120.7141 118.7347 120.5242 120.4257 119.0491 120.7094 117.9652 121.3243 112.6517 110.2641 111.5484 108.2331 107.6504 106.2202 121.5354 111.0086 127.456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 38 38 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 4 4 20 20 21 21 5 5 12 12 5 5 11 11 15 15 16 16 14 14 16 16 14 14 15 15 14 14 14 28 28 28 29 29 29 13 13 28 28 29 29 6 6 30 30 6 6 31 31 10 10 10 32 32 32 33 33 33 13 13 36 36 37 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 3 17 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 12 11 12 11 12 15 30 15 30 16 31 16 31 1 10 1 10 11 34 11 34 12 35 12 35 17 32 33 17 32 33 17 32 33 1 9 1 9 1 9 9 34 9 34 9 35 9 35 18 36 37 18 36 37 18 36 37 2 3 2 3 2 -0.6701 179.4042 -63.3664 174.2163 59.0344 62.5814 -59.8359 -175.0177 179.5957 57.1784 -58.0034 65.5623 -54.983 -174.8432 -61.0525 178.4022 58.5419 -178.8382 60.6165 -59.2438 175.3946 -65.0124 55.4887 -57.899 61.694 -177.8049 59.8551 179.4481 -60.0508 -91.5254 88.319 30.0015 -150.1541 146.943 -33.2127 179.3205 -1.132 -0.5289 179.0187 -179.2762 1.2985 0.5729 -178.8523 179.9362 -0.7232 -0.623 178.7176 179.7214 0.0863 0.2794 -179.3557 -179.7013 -0.0744 -0.2357 179.3912 -68.7262 52.6687 169.3263 170.3816 -68.2235 48.4341 54.3719 175.7668 -67.5756 -1.2012 179.4593 120.7936 -58.5459 -125.2024 55.4581 0.1083 179.7483 -179.4372 0.2029 -0.197 -179.8112 179.2255 -0.3887 -173.3427 65.6279 -52.1422 64.9 -56.1294 -173.8995 -51.4831 -172.5125 69.7174 179.0148 -0.9055 -58.8032 121.2765 55.6181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 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2.815076 1.406059 5.095594 2.514221 2.443160 0.000000 3.106831 2.407616 2.481680 9.406275 8.845248 7.351302 9.287216 9.108825 4.570223 2.566578 6.648513 6.839402 1.540822 3.191235 5.285039 5.526334 0.000000 4.336584 1.406812 1.250991 10.913880 10.347930 8.848091 10.756848 10.605685 6.038126 3.912985 8.142092 8.291140 2.541893 4.606526 6.764733 6.946504 1.513534 0.000000 8.417806 12.513869 12.855169 1.110646 2.149193 3.505584 2.161229 2.161853 6.268247 8.622051 4.379161 4.367615 10.100032 7.743691 5.697341 5.684989 10.498939 12.008349 0.000000 7.189269 11.527868 11.465848 2.179323 1.107576 2.157568 3.519789 2.802537 4.872300 7.072179 2.689791 3.415458 8.592875 6.353119 4.077168 4.586929 9.292369 10.790117 2.424532 0.000000 6.894467 11.543568 11.601834 2.179669 1.107746 2.157406 2.799568 3.518848 4.873431 7.384310 3.401537 2.706857 8.815571 6.338805 4.580643 4.086390 9.401984 10.881136 2.430530 1.781271 0.000000 6.233296 10.031453 10.714009 2.201890 2.898521 2.910400 1.105368 2.820440 4.590244 6.941827 3.878152 2.868104 8.225381 5.837404 4.610826 3.794593 8.280270 9.732540 3.094906 3.903650 3.239094 0.000000 7.352025 11.553256 12.106077 2.206068 2.819301 3.481341 1.106463 3.520179 5.701899 8.240031 4.764970 3.439024 9.551836 7.034778 5.723810 4.670949 9.738071 11.187522 2.520126 3.800919 2.576897 1.789360 0.000000 8.017151 11.654511 12.419442 2.193408 3.546946 4.198175 1.105715 2.789922 6.290902 8.609778 5.150636 4.454833 9.928601 7.581373 6.110634 5.531586 9.963616 11.413429 2.496390 4.349166 3.785227 1.785953 1.787674 0.000000 8.360072 11.603802 12.209765 2.194214 3.546032 4.187367 2.785814 1.105773 6.269424 8.199810 4.488022 5.096094 9.618508 7.576325 5.553333 6.053754 9.787481 11.261059 2.502170 3.789828 4.350865 3.153497 3.802054 2.569835 0.000000 6.684811 9.980687 10.469292 2.200489 2.889270 2.890063 2.823975 1.105437 4.561879 6.414351 2.906809 3.810377 7.841536 5.834116 3.817494 4.542639 8.068884 9.555926 3.094528 3.237470 3.893532 2.645719 3.846240 3.167613 1.786304 0.000000 7.998586 11.491320 11.761580 2.206551 2.820413 3.472723 3.520454 1.106613 5.682635 7.516850 3.456224 4.733218 9.018641 7.048027 4.677667 5.686626 9.453607 10.946219 2.517748 2.584098 3.805506 3.846783 4.382027 3.802324 1.787658 1.789605 0.000000 3.136855 5.882495 4.987933 7.648528 6.694213 5.266180 8.041759 7.434318 2.850384 1.109370 4.266073 5.201147 2.180647 2.150216 2.928233 4.179700 3.512930 4.704469 8.615346 6.818656 7.272777 7.298779 8.461846 8.917448 8.363084 6.589719 7.456545 0.000000 3.174526 5.055362 4.822567 7.294328 6.676398 5.254016 7.541344 6.843519 2.847730 1.109933 4.235620 5.210538 2.192156 2.166169 2.892477 4.197156 2.786372 4.169705 8.338041 6.923660 7.400922 6.687232 8.123380 8.265664 7.621039 5.852186 6.990917 1.767511 0.000000 5.834029 9.604054 9.447623 3.546711 2.759522 2.176640 4.621835 3.199906 3.447615 5.049263 1.096465 3.430831 6.587567 4.734554 2.171224 3.911491 7.335194 8.808687 4.290315 2.480530 3.724675 4.433364 5.235262 5.416314 4.254240 2.839044 2.889257 4.766751 4.727215 0.000000 4.884970 9.611567 9.831920 3.504358 2.764868 2.178887 3.127488 4.556913 3.447562 6.036551 3.430692 1.096373 7.264238 4.682624 3.914031 2.168939 7.641891 9.053368 4.270037 3.747232 2.512069 2.743960 2.835230 4.177028 5.338296 4.345726 5.194825 6.203701 6.225408 4.338832 0.000000 2.679178 4.108581 2.910276 9.444598 8.552512 7.041987 9.490514 9.371288 4.214352 2.174754 6.356229 6.504421 1.104351 2.777577 4.978752 5.169949 2.166588 2.821184 10.472463 8.894174 8.969398 8.593268 9.785676 10.341584 10.224404 8.450734 9.596502 2.565070 3.099444 7.068220 7.304092 0.000000 3.908895 4.039802 2.745442 9.721216 8.931673 7.461258 9.932094 9.372438 4.771144 2.172678 6.494075 7.222509 1.105603 3.513594 5.100214 6.005269 2.174795 2.726105 10.749625 9.137100 9.529019 9.052621 10.397989 10.710136 10.181442 8.405408 9.473134 2.434721 2.570778 6.985136 8.160220 1.774176 0.000000 4.066174 7.338209 7.004774 5.524447 4.723779 3.448346 6.137256 5.135286 2.189983 2.649385 2.164107 3.912566 4.162739 2.807768 1.095010 3.443359 5.012188 6.434572 6.464456 4.762341 5.518662 5.531549 6.717368 6.954298 6.074845 4.337457 5.080661 2.398286 2.335273 2.482392 5.008831 4.738162 4.505758 0.000000 2.469420 7.308003 7.475598 5.518252 4.747787 3.462801 5.126855 6.090462 2.163821 4.205772 3.910091 2.185791 5.130029 2.678548 3.426729 1.095219 5.411140 6.725417 6.474983 5.549591 4.808637 4.311917 5.096873 6.058200 6.894046 5.454920 6.683752 4.612025 4.647739 5.006450 2.517899 5.044105 6.138596 4.338970 0.000000 2.478236 2.643123 3.168089 9.029805 8.504552 7.018396 8.754103 8.864869 4.269489 2.868915 6.516749 6.327071 2.185431 2.919468 5.220222 4.983027 1.105476 2.135388 10.127333 9.066095 8.977435 7.716327 9.129593 9.426636 9.521765 7.843725 9.320898 3.898526 3.191145 7.323147 7.021151 2.482240 3.091511 5.177706 4.697492 0.000000 3.681430 2.610522 3.177757 9.129498 8.716988 7.274703 9.033680 8.669425 4.674808 2.785511 6.493551 6.903716 2.203900 3.509510 5.187725 5.696201 1.108386 2.129935 10.227063 9.144847 9.375299 8.024099 9.594875 9.624261 9.271045 7.593594 9.007894 3.766751 2.545119 7.088950 7.749430 3.100057 2.601339 4.832384 5.721419 1.770627 0.000000 5.937862 0.995919 2.386575 12.396419 11.972851 10.498516 12.086825 12.048169 7.754637 5.809202 9.866239 9.866847 4.504138 6.366922 8.529841 8.533014 3.272240 1.969155 13.504666 12.488528 12.501478 11.016557 12.526174 12.641240 12.594476 10.971001 12.471057 6.653683 5.936929 10.544757 10.546448 4.719164 4.622775 8.237694 8.199863 3.550795 3.529295 0.000000 1.1097498 0.1219073 0.1210144 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= 208 208 208 208 208 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 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= 11026 NPrTT= 55716 LenC2= 9115 LenP2D= 29111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.40D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.778851255690 -807.933504758740 -0.154653503050 -808.091383077349 -0.157878318610 -807.014364633743 1.077018443607 -808.105074821277 -1.090710187534 -808.223029098175 -0.117954276898 -808.224306590266 -0.001277492091 -808.224434969913 -0.000128379648 -808.224483432369 -0.000048462455 -808.224487645950 -0.000004213581 -808.224501688799 -0.000014042849 -808.224501635760 0.000000053038 -808.224501980618 -0.000000344858 -808.224502098737 -0.000000118118 -808.224502118954 -0.000000020218 -808.224502119964 -0.000000001010 -808.224502120049 -0.000000000085 -808.224502120037 0.000000000012 -808.224502120 18 8.050514587604e+02 -4.353674733620e+03 1.505919717576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58751715e+00 5.52925955e-03 -8.77167945e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031013445 -0.034660485 0.060788154 -0.005554018 -0.031225946 -0.003704197 -0.021937577 0.065674236 0.015198436 0.010885669 0.001273755 -0.000052773 0.009024605 0.010688393 0.001415708 0.009630069 0.006066913 -0.001028471 0.000015031 -0.003427433 0.001479834 0.000202530 -0.002915092 -0.002036145 -0.006689677 -0.002295411 0.004050103 -0.003154783 0.010325984 -0.009031455 0.001376498 -0.000181952 -0.003822665 -0.000899803 -0.001468476 0.004797670 -0.002429491 0.005056445 0.001763087 0.032513244 0.030985709 -0.052876306 -0.004336810 0.002630946 -0.009665346 -0.002472722 -0.003746215 0.011326131 0.011798642 -0.004217338 0.005565938 0.014107841 -0.048067970 -0.012140129 -0.006108445 -0.000985949 0.000022568 -0.000776178 -0.002057850 -0.001165804 -0.000804008 -0.002409992 0.000379205 -0.005210898 -0.001022603 -0.000748349 0.002178433 0.003464833 0.006788013 0.004271528 -0.005082274 -0.001508200 0.004268675 -0.005240565 -0.000400250 -0.005322073 -0.001269733 0.000663046 0.001786845 0.005336404 -0.005845372 0.001405693 -0.003263027 0.001072827 -0.000076363 -0.000569064 -0.000482366 0.002797228 0.001377847 -0.003688885 0.003007762 0.000866345 0.003530864 0.000618755 -0.002549431 -0.002643451 0.000729162 -0.001721175 0.000730357 -0.002436491 0.000737745 -0.003030451 -0.001826207 0.000065490 -0.000319600 -0.006439870 0.006799227 -0.006954236 -0.003607013 0.002461424 0.000750311 0.000477661 0.004566284 0.000822201 0.065674236 0.013653341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.239590745321 -808.239763031594 -0.000172286273 -808.239764223905 -0.000001192311 -808.239892266758 -0.000128042853 -808.239889342850 0.000002923907 -808.239892710844 -0.000003367994 -808.239892743519 -0.000000032675 -808.239892794683 -0.000000051164 -808.239892796478 -0.000000001795 -808.239892796505 -0.000000000027 -808.239892796514 -0.000000000009 -808.239892796550 -0.000000000035 -808.239892797 12 8.041565404450e+02 -4.320373723242e+03 1.489811141686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13253 0.85916 0.97432 0.87201 1.29262 0.96710 1.10650 0.40905 0.35476 0.26265 1.13238 0.85936 0.95511 0.89101 1.06260 1.11706 1.26120 0.27292 0.35506 0.51153 1.13254 0.85916 0.97762 0.85328 1.20553 1.14828 1.02077 0.33704 0.32455 0.37815 1.17439 0.81420 0.72755 0.54502 0.89701 0.83825 0.85448 0.14361 0.02665 0.00717 1.17428 0.81415 0.72133 0.69238 0.85947 0.88137 0.93031 0.10938 0.13610 0.27169 1.17446 0.81395 0.76110 0.39909 0.91321 0.73740 0.90896 -0.14296 0.18425 -0.24744 1.17426 0.81433 0.72458 0.69509 0.92216 0.89405 0.88754 0.23008 0.18985 0.17024 1.17426 0.81433 0.72463 0.69479 0.91962 0.90924 0.87444 0.22386 0.21466 0.15059 1.17436 0.81384 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0.50956 0.25298 0.51189 0.26567 0.51845 0.23742 0.50991 0.21431 0.50171 0.19676 0.50640 0.25725 0.47392 0.15195 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.230696 -0.418231 -0.236927 -0.028329 -0.590462 0.497980 -0.702172 -0.700405 0.288160 -0.538471 -0.418415 -0.394193 -0.384512 0.128353 -0.357671 -0.371158 -0.489514 0.174837 0.204904 0.212046 0.213185 0.230589 0.206475 0.215366 0.215435 0.228160 0.205376 0.246179 0.226846 0.236300 0.239156 0.237461 0.222439 0.244125 0.275773 0.301529 0.236349 0.374135 0.00000 1.76292474e+00 -3.01163801e-01 -9.15501030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4809 -0.7655 -2.3270 5.1068 -107.1760 -110.5924 -105.8785 8.6957 3.2387 -1.9494 0.7063 -2.7101 2.0038 8.6957 3.2387 -1.9494 81.2988 39.8594 10.3979 -7.0608 -76.1314 16.2639 6.4123 15.1714 0.4552 -2.5840 -9785.9122 -806.4057 -691.2083 864.1238 -187.2786 109.8264 9.8294 -12.5658 -5.7083 -1777.3405 -1779.1235 -253.7321 7.0035 -25.2217 68.8223 0 -808.2398928 4.518E-9 2.205E-5 0.5251396,-2.0148874,1.4897478,6.4650358,2.4079149,-1.4493398 C01 [X(C15H20O3)] 1.7629247 -0.3011638 -0.915501 @ -0.000005764 0.000001563 -0.000023516 0.000002528 0.000090293 -0.000024619 0.000059761 -0.000031088 0.000000013 -0.000003095 -0.000031702 -0.000040150 -0.000031547 0.000003159 0.000028460 0.000010920 -0.000012867 -0.000015054 0.000007403 0.000014244 -0.000011004 0.000006074 0.000016143 0.000018594 -0.000043770 0.000003047 -0.000000787 -0.000032801 0.000022015 0.000032303 0.000003282 -0.000012307 -0.000017496 -0.000004436 0.000014702 0.000016372 0.000028301 0.000074065 -0.000021947 0.000018030 -0.000018526 0.000032633 0.000012677 0.000007207 0.000011618 0.000016989 -0.000015057 -0.000001109 -0.000021890 -0.000084306 0.000002548 -0.000086685 -0.000018479 0.000017885 -0.000002853 -0.000001503 0.000000522 0.000010822 0.000011403 0.000011927 0.000010357 -0.000008011 0.000003997 0.000002456 -0.000007841 0.000002794 -0.000003040 -0.000016749 0.000000178 -0.000005135 -0.000013523 -0.000003210 -0.000003143 -0.000002243 -0.000005991 -0.000002597 -0.000004446 -0.000008377 -0.000002916 0.000002394 -0.000002618 -0.000002463 -0.000000966 -0.000016086 0.000023470 -0.000001691 -0.000010612 0.000002041 0.000010724 0.000010385 -0.000000226 -0.000012216 -0.000003119 0.000010310 -0.000001285 0.000017166 0.000006702 -0.000005624 0.000009229 0.000000736 0.000000059 0.000000214 -0.000003692 -0.000001587 0.000002485 0.000002201 0.000021415 -0.000003514 0.000003593 0.000024681 -0.000004855 0.000017401 -0.000015096 -0.000005256 228.1586999999999 AuxInfo=1/0/N:7,8,13,10,17,11,12,15,16,5,4,6,9,14,18,1,2,3/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:38O1OO1CCC3CCC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;;;s6;s6;s10;s1s9s10;s9s11;s9s12;s13;s2s3s17;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s10;s11;s12;s13;s13;s15;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000185074 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:7,8,13,10,17,11,12,15,16,5,4,6,9,14,18,1,2,3/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:38O1OO1CCC3CCC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;;;s6;s6;s10;s1s9s10;s9s11;s9s12;s13;s2s3s17;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s10;s11;s12;s13;s13;s15;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11048.inp" -scrdir="/scratch/" chk=000185074-Freq.chk nprocshared=4 mem=7GB #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 000185074 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000290 0.000064 0.063812 0.023186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.765044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1218.1661869428 220 512 220 67 67 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 0 228.1586999999999 AuxInfo=1/0/N:7,8,13,10,17,11,12,15,16,5,4,6,9,14,18,1,2,3/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:38O1OO1CCC3CCC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;;;s6;s6;s10;s1s9s10;s9s11;s9s12;s13;s2s3s17;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s10;s11;s12;s13;s13;s15;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.090416 0.000000 5.013574 2.320571 0.000000 7.378859 11.405125 11.778444 0.000000 6.597161 11.002048 11.094007 1.569541 0.000000 5.108218 9.536342 9.581832 2.609113 1.519994 0.000000 7.163518 11.099666 11.707591 1.546360 2.589241 3.170019 0.000000 7.549803 11.056756 11.495585 1.546288 2.586669 3.159152 2.548646 0.000000 2.407391 6.824317 6.734722 5.246101 4.388870 2.868921 5.370669 5.352640 0.000000 2.440823 4.970688 4.424880 7.589796 6.793982 5.308280 7.792881 7.349149 2.612409 0.000000 4.865184 8.916107 8.818742 3.481951 2.560317 1.420914 4.248291 3.427524 2.457853 4.422740 0.000000 4.237864 8.920202 9.051411 3.457198 2.563612 1.422958 3.397165 4.201208 2.457867 5.070016 2.435676 0.000000 2.831012 3.781535 2.899697 9.050614 8.276755 6.772953 9.139385 8.812549 3.967434 1.540701 5.954038 6.380643 0.000000 1.268638 5.473767 5.266019 6.701454 5.888513 4.368635 6.715023 6.716964 1.500398 1.535620 3.851141 3.815367 2.581818 0.000000 3.705887 7.597301 7.413824 4.724185 3.860565 2.466595 5.225944 4.574259 1.421443 3.013647 1.409187 2.817736 4.545497 2.566240 0.000000 2.831983 7.604483 7.692695 4.702431 3.859387 2.464432 4.555341 5.178038 1.421973 3.906555 2.815075 1.406058 5.095595 2.514221 2.443160 0.000000 3.106831 2.407616 2.481680 9.406275 8.845247 7.351302 9.287216 9.108824 4.570222 2.566578 6.648512 6.839402 1.540822 3.191235 5.285038 5.526335 0.000000 4.336584 1.406812 1.250991 10.913880 10.347929 8.848091 10.756849 10.605685 6.038125 3.912985 8.142092 8.291140 2.541893 4.606526 6.764733 6.946505 1.513535 0.000000 8.417806 12.513870 12.855169 1.110647 2.149194 3.505585 2.161230 2.161853 6.268247 8.622052 4.379162 4.367616 10.100033 7.743692 5.697342 5.684989 10.498939 12.008350 0.000000 7.189269 11.527868 11.465848 2.179323 1.107577 2.157568 3.519789 2.802537 4.872301 7.072180 2.689791 3.415459 8.592876 6.353120 4.077169 4.586929 9.292369 10.790117 2.424532 0.000000 6.894467 11.543568 11.601834 2.179669 1.107746 2.157405 2.799568 3.518847 4.873431 7.384310 3.401537 2.706857 8.815571 6.338805 4.580643 4.086389 9.401983 10.881136 2.430530 1.781271 0.000000 6.233295 10.031453 10.714009 2.201890 2.898520 2.910400 1.105368 2.820439 4.590244 6.941827 3.878152 2.868104 8.225381 5.837404 4.610826 3.794593 8.280269 9.732540 3.094907 3.903651 3.239094 0.000000 7.352025 11.553256 12.106077 2.206068 2.819301 3.481340 1.106462 3.520178 5.701898 8.240031 4.764970 3.439024 9.551835 7.034778 5.723810 4.670948 9.738070 11.187521 2.520127 3.800919 2.576897 1.789360 0.000000 8.017150 11.654511 12.419442 2.193408 3.546946 4.198175 1.105715 2.789922 6.290902 8.609777 5.150636 4.454833 9.928601 7.581373 6.110633 5.531585 9.963616 11.413429 2.496390 4.349167 3.785227 1.785953 1.787674 0.000000 8.360071 11.603802 12.209765 2.194214 3.546032 4.187368 2.785814 1.105773 6.269424 8.199810 4.488022 5.096094 9.618508 7.576325 5.553333 6.053754 9.787481 11.261059 2.502170 3.789828 4.350865 3.153498 3.802054 2.569835 0.000000 6.684810 9.980687 10.469292 2.200489 2.889270 2.890063 2.823975 1.105437 4.561879 6.414351 2.906809 3.810377 7.841536 5.834116 3.817494 4.542639 8.068883 9.555926 3.094529 3.237470 3.893532 2.645719 3.846240 3.167613 1.786304 0.000000 7.998585 11.491320 11.761580 2.206551 2.820413 3.472723 3.520454 1.106613 5.682636 7.516850 3.456224 4.733218 9.018641 7.048027 4.677667 5.686626 9.453606 10.946219 2.517748 2.584099 3.805506 3.846783 4.382027 3.802324 1.787658 1.789605 0.000000 3.136855 5.882494 4.987932 7.648528 6.694213 5.266180 8.041759 7.434317 2.850383 1.109370 4.266072 5.201147 2.180648 2.150216 2.928233 4.179700 3.512929 4.704468 8.615346 6.818656 7.272776 7.298779 8.461845 8.917447 8.363084 6.589718 7.456545 0.000000 3.174526 5.055363 4.822567 7.294328 6.676397 5.254015 7.541344 6.843518 2.847730 1.109934 4.235619 5.210538 2.192157 2.166169 2.892477 4.197156 2.786372 4.169706 8.338041 6.923660 7.400922 6.687232 8.123379 8.265664 7.621038 5.852185 6.990916 1.767510 0.000000 5.834029 9.604054 9.447623 3.546711 2.759522 2.176641 4.621835 3.199906 3.447616 5.049264 1.096466 3.430832 6.587568 4.734554 2.171225 3.911492 7.335195 8.808688 4.290315 2.480530 3.724675 4.433364 5.235261 5.416313 4.254239 2.839044 2.889257 4.766751 4.727215 0.000000 4.884969 9.611566 9.831920 3.504359 2.764868 2.178886 3.127488 4.556912 3.447561 6.036550 3.430691 1.096373 7.264238 4.682624 3.914030 2.168938 7.641891 9.053367 4.270038 3.747232 2.512070 2.743960 2.835230 4.177028 5.338297 4.345726 5.194825 6.203700 6.225407 4.338832 0.000000 2.679177 4.108581 2.910276 9.444598 8.552511 7.041986 9.490514 9.371287 4.214351 2.174754 6.356228 6.504420 1.104351 2.777577 4.978752 5.169949 2.166588 2.821184 10.472463 8.894174 8.969397 8.593268 9.785675 10.341583 10.224403 8.450733 9.596502 2.565070 3.099445 7.068220 7.304091 0.000000 3.908894 4.039802 2.745442 9.721216 8.931672 7.461258 9.932094 9.372437 4.771143 2.172678 6.494074 7.222508 1.105603 3.513594 5.100213 6.005269 2.174794 2.726105 10.749625 9.137100 9.529019 9.052620 10.397988 10.710135 10.181442 8.405407 9.473133 2.434720 2.570777 6.985136 8.160219 1.774177 0.000000 4.066174 7.338209 7.004774 5.524447 4.723779 3.448346 6.137256 5.135285 2.189983 2.649385 2.164107 3.912566 4.162740 2.807768 1.095009 3.443359 5.012188 6.434572 6.464456 4.762341 5.518662 5.531548 6.717367 6.954298 6.074845 4.337456 5.080661 2.398286 2.335273 2.482392 5.008830 4.738162 4.505758 0.000000 2.469420 7.308003 7.475598 5.518253 4.747787 3.462801 5.126856 6.090461 2.163820 4.205771 3.910091 2.185791 5.130028 2.678547 3.426729 1.095219 5.411140 6.725416 6.474984 5.549591 4.808637 4.311917 5.096873 6.058200 6.894046 5.454920 6.683752 4.612025 4.647738 5.006450 2.517899 5.044104 6.138596 4.338970 0.000000 2.478236 2.643123 3.168089 9.029805 8.504552 7.018396 8.754103 8.864868 4.269489 2.868914 6.516749 6.327071 2.185430 2.919468 5.220222 4.983027 1.105476 2.135388 10.127333 9.066095 8.977435 7.716327 9.129592 9.426635 9.521764 7.843724 9.320898 3.898526 3.191146 7.323147 7.021150 2.482241 3.091511 5.177706 4.697492 0.000000 3.681431 2.610522 3.177758 9.129498 8.716988 7.274703 9.033680 8.669424 4.674808 2.785511 6.493551 6.903716 2.203901 3.509510 5.187725 5.696202 1.108386 2.129935 10.227064 9.144848 9.375299 8.024099 9.594875 9.624261 9.271045 7.593593 9.007894 3.766752 2.545120 7.088950 7.749430 3.100058 2.601339 4.832385 5.721420 1.770627 0.000000 5.937862 0.995919 2.386576 12.396419 11.972850 10.498515 12.086825 12.048169 7.754637 5.809202 9.866238 9.866846 4.504137 6.366922 8.529841 8.533015 3.272240 1.969155 13.504666 12.488528 12.501478 11.016557 12.526173 12.641240 12.594475 10.971000 12.471056 6.653683 5.936929 10.544758 10.546447 4.719164 4.622775 8.237694 8.199863 3.550795 3.529295 0.000000 C15H20O3 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 0 228.1586999999999 AuxInfo=1/0/N:7,8,13,10,17,11,12,15,16,5,4,6,9,14,18,1,2,3/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:38O1OO1CCC3CCC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;;;s6;s6;s10;s1s9s10;s9s11;s9s12;s13;s2s3s17;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s10;s11;s12;s13;s13;s15;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1097500 0.1219073 0.1210144 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= 11026 NPrTT= 55716 LenC2= 9115 LenP2D= 29111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.40D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.799815337816 -807.755817024411 0.043998313406 -808.078710960291 -0.322893935880 -807.785903852546 0.292807107745 -808.203329141674 -0.417425289128 -808.237622597900 -0.034293456226 -808.239627188846 -0.002004590946 -808.239839676824 -0.000212487978 -808.239856233644 -0.000016556820 -808.239861971118 -0.000005737474 -808.239882385038 -0.000020413920 -808.239882410306 -0.000000025268 -808.239882561337 -0.000000151030 -808.239882617791 -0.000000056455 -808.239882641948 -0.000000024157 -808.239882642878 -0.000000000930 -808.239882642945 -0.000000000067 -808.239882642963 -0.000000000018 -808.239882643 18 8.041566385877e+02 -4.320373953216e+03 1.489811245042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908224. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 4.33D+02 1.29D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.48D+02 3.49D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.05D-01 5.83D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.67D-04 1.06D-03. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.74D-08 8.28D-06. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.43D-12 9.51D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 6.12D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.436 -3.520 131.404 6.680 15.019 142.294 398.874 -1.952 235.867 27.477 51.461 282.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2424.200S 2017-10-11T04:08:04.000+02:00 -18.80389 -18.76215 -18.75513 -10.03256 -9.99067 -9.92918 -9.92319 -9.92279 -9.91640 -9.91523 -9.91430 -9.91335 -9.91214 -9.90923 -9.90619 -9.89969 -9.88559 -9.88494 -1.00992 -0.94959 -0.92991 -0.79315 -0.74233 -0.73349 -0.70212 -0.68753 -0.67222 -0.63068 -0.61717 -0.59084 -0.56058 -0.55206 -0.52345 -0.50469 -0.49288 -0.45409 -0.44400 -0.43190 -0.42653 -0.41786 -0.41191 -0.40907 -0.39826 -0.39135 -0.38511 -0.38233 -0.37781 -0.36585 -0.35150 -0.34304 -0.33819 -0.33739 -0.32692 -0.32637 -0.32292 -0.31350 -0.30445 -0.30320 -0.29753 -0.29256 -0.29132 -0.28157 -0.27033 -0.23906 -0.22976 -0.22772 -0.20490 -0.09712 -0.04923 -0.04475 -0.01124 0.04369 0.07288 0.07645 0.08352 0.09673 0.10566 0.10732 0.11438 0.12060 0.12726 0.13415 0.13589 0.13798 0.14230 0.14446 0.14506 0.14941 0.15456 0.16325 0.16685 0.17567 0.17863 0.18372 0.18763 0.19086 0.20131 0.20262 0.21002 0.22039 0.22258 0.22860 0.23898 0.24187 0.25210 0.26128 0.26737 0.27554 0.28147 0.28418 0.28617 0.29668 0.30215 0.30911 0.32199 0.32654 0.32865 0.33404 0.33804 0.35228 0.35497 0.36234 0.36977 0.37252 0.38011 0.38534 0.39224 0.39425 0.40545 0.41022 0.41816 0.42522 0.42968 0.43478 0.45530 0.46222 0.46685 0.47421 0.47552 0.49247 0.49781 0.51251 0.51996 0.54066 0.55926 0.57796 0.58943 0.59367 0.60904 0.62356 0.62595 0.63712 0.65022 0.66348 0.68241 0.69715 0.72595 0.75629 0.76631 0.78045 0.79596 0.81998 0.82766 0.86174 0.87151 0.89941 0.89997 0.90390 0.91018 0.92792 0.95139 0.95660 0.96814 0.97894 1.00074 1.02032 1.02410 1.04666 1.04831 1.06206 1.08111 1.09326 1.10356 1.11653 1.13336 1.13883 1.15552 1.17555 1.18225 1.21377 1.24696 1.26203 1.28765 1.32717 1.34615 1.37355 1.37771 1.45932 1.48638 1.56773 1.67503 1.68437 22.31426 22.39732 22.49055 22.52378 22.55736 22.56683 22.59869 22.62690 22.64345 22.65489 22.66505 22.67826 22.69122 22.72865 22.78345 41.45854 41.52833 41.54673 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.230645 -0.418238 -0.236946 -0.028291 -0.590463 0.497920 -0.702232 -0.700453 0.288075 -0.538356 -0.418282 -0.394179 -0.384429 0.128182 -0.357655 -0.371066 -0.489558 0.174856 0.204901 0.212038 0.213182 0.230581 0.206488 0.215379 0.215439 0.228179 0.205388 0.246185 0.226813 0.236243 0.239159 0.237434 0.222421 0.244118 0.275776 0.301562 0.236344 0.374131 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.230645 -0.044106 -0.236946 0.176610 -0.165243 0.497920 -0.049785 -0.051447 0.288075 -0.065359 -0.182039 -0.155020 0.075426 0.128182 -0.113538 -0.095290 0.048348 0.174856 0.00000 -1.76301128e+00 1.00222429e-02 -9.63628013e-01 2.53436348e+02 -3.51967107e+00 1.31403698e+02 6.68012773e+00 1.50187850e+01 1.42293579e+02 -12.9653 -4.1772 -1.5564 -0.0006 0.0003 0.0010 16.1017 20.5160 26.3927 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 15.4809 20.3175 26.3701 45.5943 58.1424 61.2567 79.3084 103.4569 129.0139 143.7326 171.7803 218.0413 226.6222 245.5916 257.4651 277.0342 311.3517 361.4444 372.3543 390.4170 404.6085 423.9272 446.8735 474.1814 503.0456 526.8877 566.3188 588.0238 631.1649 633.1719 637.4726 688.6051 743.6658 765.1200 796.3519 819.3460 832.3101 854.1172 868.3198 884.2107 906.9550 921.1542 953.0333 958.7937 961.3285 972.9491 999.6738 1003.4197 1014.5204 1035.1405 1073.8396 1077.6456 1087.5295 1104.8784 1127.3623 1160.6884 1180.1537 1191.7364 1208.1651 1220.3459 1223.7615 1237.0485 1247.5031 1265.4887 1283.7666 1310.3733 1323.1792 1327.5462 1343.7168 1348.7538 1377.3891 1380.5350 1385.0772 1394.0231 1412.2495 1434.2071 1443.5712 1461.4249 1465.7380 1468.3741 1473.4658 1482.8769 1488.3455 1500.4483 1557.6347 1591.1819 1618.8536 1667.2986 2961.9953 2965.2794 2970.4925 2973.4075 2984.2074 2991.7727 3008.8749 3021.6284 3036.7569 3049.1414 3064.4374 3068.9631 3070.2178 3076.5735 3079.7690 3124.9740 3128.1176 3151.9609 3158.2937 3512.1502 5.6687 4.0451 6.5732 4.2129 3.4620 3.9385 2.9631 3.2110 4.5700 3.9592 4.7756 1.0729 2.0931 1.1296 3.4552 4.3934 4.2405 2.1699 3.3691 2.0839 2.7946 3.5235 3.1790 4.4624 1.7682 3.5460 2.6440 4.3277 2.8642 6.3753 1.3817 2.6095 3.4153 2.9003 2.1791 3.0572 1.8185 1.7611 1.5972 1.5120 2.9877 1.2113 2.0523 3.0954 1.6301 1.4715 1.4456 2.2670 2.5636 2.2640 2.1053 1.7040 1.4941 2.2057 1.3662 1.3295 2.0575 1.1741 1.3649 2.9079 1.2535 2.0586 1.4762 1.4437 1.2290 1.3170 1.6054 1.5705 1.6113 1.4741 1.2402 1.7895 3.8904 1.2188 3.2412 1.1092 1.0878 1.0924 1.0447 1.0938 1.0547 1.0600 1.0652 2.4775 6.8266 7.7078 6.4953 8.0115 1.0780 1.0608 1.0352 1.0375 1.0636 1.0632 1.0799 1.0792 1.1025 1.0948 1.0998 1.0987 1.1000 1.0992 1.1023 1.0879 1.0888 1.0948 1.0959 1.0639 0.0008 0.0010 0.0027 0.0052 0.0069 0.0087 0.0110 0.0202 0.0448 0.0482 0.0830 0.0301 0.0633 0.0401 0.1349 0.1987 0.2422 0.1670 0.2752 0.1871 0.2696 0.3731 0.3740 0.5912 0.2636 0.5800 0.4996 0.8816 0.6723 1.5059 0.3308 0.7290 1.1128 1.0004 0.8142 1.2092 0.7422 0.7570 0.7095 0.6965 1.4480 0.6056 1.0983 1.6766 0.8876 0.8207 0.8512 1.3449 1.5546 1.4293 1.4303 1.1660 1.0411 1.5865 1.0230 1.0553 1.6884 0.9825 1.1738 2.5515 1.1060 1.8561 1.3536 1.3622 1.1934 1.3324 1.6560 1.6308 1.7141 1.5799 1.3862 2.0094 4.3974 1.3955 3.8088 1.3442 1.3355 1.3746 1.3224 1.3895 1.3491 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