Gaussian 09 GINC-KIMIK2031 CBGUSER 000175468 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.03119999999984 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,1,2,3/CRV:12.3,15.1/rA:38BrOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9846.inp" -scrdir="/scratch/" chk=000175468.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000175468 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 79 16 16 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 1 1 1 78.9183361 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 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 3 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 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 38 15 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 36 37 1.9468 1.3589 0.981 1.2231 1.53 1.5313 1.0966 1.0967 1.5316 1.097 1.097 1.5303 1.0966 1.0966 1.5322 1.0974 1.0973 1.5315 1.0971 1.0972 1.5311 1.0975 1.0973 1.5301 1.0971 1.0972 1.5283 1.0973 1.0975 1.5201 1.0971 1.0972 1.5119 1.0955 1.0954 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 1 1 1 12 12 36 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 38 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 12 36 37 36 37 37 3 13 13 111.8575 111.2177 109.4562 109.5173 109.7197 109.6465 107.1953 113.3833 109.5316 109.1445 108.8414 108.9629 106.7632 111.1955 109.5232 109.8582 109.5708 109.4051 107.2012 115.7182 108.5568 108.8481 108.3015 108.6898 106.328 113.4527 109.3868 109.0797 109.1552 108.7984 106.7489 115.6585 108.3746 108.6333 108.6041 108.8385 106.3393 113.474 109.0849 108.8684 109.0346 109.4127 106.7474 113.3681 109.2518 108.774 109.501 109.3944 106.3065 110.905 109.5728 109.3158 110.1461 110.0591 106.7484 111.8702 109.7795 109.6945 107.9492 108.413 109.0733 109.7959 106.7106 106.4856 111.9953 112.022 109.5477 123.0959 111.4017 125.5014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 38 38 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 34 34 35 35 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 15 15 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 3 13 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 1 36 37 1 36 37 1 36 37 2 3 2 3 2 3 -0.1272 -179.7795 -178.7267 -56.9429 59.6143 59.8725 -178.3437 -61.7865 -57.3767 64.4071 -179.0358 -178.6972 60.0585 -57.4362 -57.4504 -178.6948 63.8105 60.0284 -61.2159 -178.7106 -176.4232 -54.4617 60.876 61.4082 -176.6302 -61.2925 -54.6626 67.2989 -177.3634 -177.0564 60.8137 -55.6081 -55.8399 -177.9698 65.6084 61.4177 -60.7121 -177.1339 177.6592 55.4844 -59.6559 55.5617 -66.6131 178.2466 -59.5563 178.2688 63.1285 176.971 55.2019 -60.9321 -60.7705 177.4604 61.3264 55.3652 -66.4039 177.4622 -178.0306 59.5512 -56.0967 -55.978 -178.3962 65.9559 59.3933 -63.025 -178.6728 178.4389 -59.7513 56.9094 -59.764 62.0458 178.7065 56.6449 178.4547 -64.8846 176.0959 56.2783 -63.5607 -61.6243 178.5581 58.7192 54.5086 -65.309 174.852 -178.2596 63.3825 -60.1656 60.2667 -58.0913 178.3607 -57.1673 -175.5252 60.9267 178.9407 -0.7015 -60.1736 120.1842 57.8523 -121.7899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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= 9180 NPrTT= 44622 LenC2= 7180 LenP2D= 22648. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 1.16D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00209 0.00341 0.00343 0.00352 0.00358 0.00360 0.00367 0.00371 0.00376 0.00492 0.02214 0.03454 0.03462 0.03467 0.03475 0.03506 0.03532 0.03559 0.03578 0.03595 0.03740 0.04520 0.04555 0.04801 0.04809 0.04811 0.04814 0.04817 0.04839 0.04843 0.04939 0.05003 0.05446 0.05600 0.08248 0.08303 0.08353 0.08384 0.08419 0.08437 0.08442 0.08461 0.08468 0.09527 0.12032 0.12135 0.12170 0.12240 0.12261 0.12278 0.12280 0.12298 0.12339 0.13298 0.14068 0.15992 0.16026 0.18125 0.21736 0.21827 0.21878 0.21904 0.21908 0.21910 0.21932 0.22012 0.22170 0.22216 0.23789 0.24318 0.25503 0.29050 0.29252 0.29282 0.29297 0.29335 0.29385 0.29450 0.29612 0.30051 0.30842 0.32212 0.33848 0.33948 0.33967 0.33981 0.33984 0.33990 0.33998 0.33998 0.34006 0.34010 0.34013 0.34020 0.34028 0.34043 0.34057 0.34058 0.34075 0.34120 0.34249 0.34370 0.34424 0.34916 0.44765 0.51170 0.87317 RFO step: Lambda=-2.06047450D-09. 1 2 0.00035741 0.00000015 0.00000008 0.00000004 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 D93 D94 D95 D96 D97 D98 3.85455 2.65881 1.88209 2.36241 2.92023 2.92046 2.09770 2.09774 2.92001 2.09808 2.09813 2.92008 2.09786 2.09792 2.92006 2.09741 2.09745 2.92249 2.09689 2.09693 2.91847 2.09837 2.09838 2.93189 2.09696 2.09705 2.91082 2.09154 2.09190 2.88936 2.09088 2.09086 2.86454 2.09327 2.09434 2.08121 2.08123 1.90242 1.97643 1.90711 1.90717 1.90742 1.90752 1.85420 1.97697 1.90685 1.90694 1.90727 1.90748 1.85432 1.97566 1.90673 1.90673 1.90798 1.90798 1.85486 1.97632 1.90765 1.90763 1.90716 1.90710 1.85398 1.97321 1.90827 1.90843 1.90697 1.90728 1.85601 1.97031 1.90547 1.90526 1.91272 1.91156 1.85494 1.95997 1.90673 1.90646 1.91423 1.91433 1.85937 1.95706 1.91813 1.91728 1.90921 1.90951 1.84953 1.93942 1.91390 1.91379 1.91436 1.91411 1.86685 1.97764 1.94075 1.93700 1.88264 1.87885 1.84044 1.94568 1.82186 1.82188 1.96914 1.96885 1.92538 2.12289 1.93629 2.22400 0.00294 -3.13594 -3.14075 -1.01027 1.01160 1.01193 -3.14077 -1.11890 -1.01007 1.12042 -3.14089 -3.14139 1.01137 -1.01096 -1.01105 -3.14148 1.11937 1.01131 -1.11912 -3.14145 -3.14066 -1.01017 1.01213 1.01228 -3.14042 -1.11812 -1.01013 1.12036 -3.14053 3.13995 1.01137 -1.01415 -1.01351 3.14110 1.11558 1.01022 -1.11836 3.13931 -3.13721 1.01402 -1.00688 1.01522 -1.11674 -3.13764 -1.00651 -3.13846 1.12382 3.14094 1.01310 -1.01448 -1.01294 -3.14078 1.11483 1.01120 -1.11664 3.13897 -3.13763 1.01806 -1.01035 -1.00975 -3.13725 1.11753 1.01877 -1.10873 -3.13713 3.13786 -1.02599 1.01891 -1.02176 1.09758 -3.14071 1.01458 3.13391 -1.10437 -3.12321 1.03596 -1.00691 -0.99062 -3.11464 1.12568 1.02827 -1.09575 -3.13862 3.14087 1.09741 -1.09903 1.02180 -1.02166 3.06509 -1.02355 -3.06701 1.01974 -3.10616 0.03834 -0.94993 2.19457 1.02834 -2.11035 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00005 0.00007 0.00000 0.00003 -0.00004 -0.00005 -0.00007 0.00005 0.00006 0.00003 0.00001 0.00001 -0.00003 0.00004 0.00006 0.00007 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00008 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 0.00007 0.00008 0.00007 0.00008 0.00009 0.00009 0.00008 0.00008 0.00008 0.00006 0.00004 0.00005 0.00004 0.00002 0.00003 0.00006 0.00004 0.00004 0.00003 0.00005 0.00005 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 -0.00006 -0.00003 -0.00006 -0.00004 -0.00001 -0.00004 -0.00005 -0.00002 -0.00005 -0.00016 -0.00014 -0.00014 -0.00018 -0.00015 -0.00015 -0.00017 -0.00015 -0.00015 -0.00007 -0.00005 -0.00009 -0.00008 -0.00006 -0.00010 -0.00008 -0.00006 -0.00010 -0.00073 -0.00080 -0.00079 -0.00077 -0.00084 -0.00083 -0.00077 -0.00084 -0.00083 -0.00018 -0.00013 -0.00026 -0.00017 -0.00011 -0.00024 -0.00019 -0.00014 -0.00027 0.00056 0.00059 0.00058 0.00061 0.00065 0.00067 3.85472 2.65879 1.88208 2.36240 2.92023 2.92047 2.09770 2.09774 2.92001 2.09807 2.09813 2.92009 2.09786 2.09792 2.92006 2.09741 2.09744 2.92250 2.09689 2.09692 2.91846 2.09837 2.09838 2.93191 2.09696 2.09705 2.91084 2.09154 2.09190 2.88932 2.09088 2.09086 2.86451 2.09326 2.09434 2.08120 2.08122 1.90241 1.97644 1.90711 1.90717 1.90742 1.90751 1.85420 1.97696 1.90685 1.90695 1.90726 1.90749 1.85433 1.97565 1.90673 1.90674 1.90798 1.90799 1.85487 1.97633 1.90766 1.90763 1.90716 1.90710 1.85398 1.97323 1.90827 1.90842 1.90697 1.90726 1.85601 1.97031 1.90546 1.90526 1.91272 1.91158 1.85494 1.95996 1.90675 1.90648 1.91420 1.91433 1.85938 1.95705 1.91811 1.91731 1.90921 1.90952 1.84953 1.93945 1.91385 1.91376 1.91438 1.91412 1.86685 1.97761 1.94074 1.93694 1.88272 1.87885 1.84047 1.94565 1.82182 1.82181 1.96919 1.96891 1.92541 2.12291 1.93630 2.22397 0.00298 -3.13588 -3.14069 -1.01022 1.01166 1.01198 -3.14073 -1.11885 -1.01002 1.12045 -3.14085 -3.14147 1.01131 -1.01104 -1.01113 -3.14154 1.11930 1.01124 -1.11918 -3.14152 -3.14058 -1.01009 1.01220 1.01236 -3.14033 -1.11804 -1.01004 1.12045 -3.14045 3.14001 1.01141 -1.01410 -1.01347 3.14113 1.11561 1.01028 -1.11832 3.13935 -3.13717 1.01407 -1.00683 1.01524 -1.11670 -3.13760 -1.00648 -3.13842 1.12387 3.14088 1.01307 -1.01454 -1.01298 -3.14079 1.11479 1.01115 -1.11665 3.13892 -3.13780 1.01792 -1.01049 -1.00993 -3.13740 1.11738 1.01860 -1.10887 -3.13728 3.13779 -1.02604 1.01882 -1.02184 1.09751 -3.14081 1.01450 3.13385 -1.10447 -3.12394 1.03516 -1.00770 -0.99139 -3.11548 1.12484 1.02750 -1.09659 -3.13945 3.14068 1.09728 -1.09929 1.02164 -1.02177 3.06485 -1.02374 -3.06715 1.01947 -3.10560 0.03892 -0.94935 2.19518 1.02898 -2.10967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.002350 0.000357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.897936e-09 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 38 15 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 36 37 2.0397 1.407 0.996 1.2501 1.5453 1.5454 1.1101 1.1101 1.5452 1.1103 1.1103 1.5452 1.1101 1.1102 1.5452 1.1099 1.1099 1.5465 1.1096 1.1096 1.5444 1.1104 1.1104 1.5515 1.1097 1.1097 1.5403 1.1068 1.107 1.529 1.1064 1.1064 1.5159 1.1077 1.1083 1.1013 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 1 1 1 12 12 36 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 38 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 12 36 37 36 37 37 3 13 13 109.0008 113.2412 109.2695 109.273 109.2869 109.2931 106.2376 113.2721 109.2542 109.2598 109.2783 109.2904 106.245 113.197 109.2478 109.2475 109.3192 109.3193 106.2757 113.2346 109.3002 109.2994 109.2724 109.269 106.2252 113.0566 109.3359 109.345 109.2612 109.2791 106.3414 112.8903 109.1751 109.1635 109.5908 109.5243 106.2801 112.2983 109.2478 109.232 109.6772 109.6828 106.534 112.1313 109.9008 109.852 109.3899 109.407 105.9703 111.1208 109.6582 109.6523 109.6845 109.6705 106.9626 113.3101 111.197 110.9818 107.8676 107.6504 105.4493 111.4794 104.3851 104.3859 112.8237 112.8071 110.3163 121.6327 110.9413 127.4257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 38 38 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 34 34 35 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 13 13 13 13 13 15 15 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 3 13 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 1 36 37 1 36 37 1 36 37 2 3 2 3 2 0.1686 -179.676 -179.9519 -57.8841 57.9607 57.9792 -179.953 -64.1082 -57.8726 64.1952 -179.96 -179.9881 57.9474 -57.9237 -57.929 -179.9935 64.1354 57.9438 -64.1207 -179.9918 -179.9463 -57.8782 57.9906 57.9994 -179.9326 -64.0637 -57.876 64.1921 -179.9391 179.9056 57.9473 -58.1065 -58.0698 179.9718 63.9181 57.8813 -64.077 179.8692 -179.7487 58.0993 -57.69 58.1678 -63.9843 -179.7736 -57.6686 -179.8206 64.3901 179.9624 58.0463 -58.1254 -58.0373 -179.9534 63.8748 57.9376 -63.9785 179.8497 -179.773 58.3303 -57.8888 -57.8547 -179.7514 64.0296 58.3714 -63.5254 -179.7444 179.7863 -58.7848 58.3791 -58.5424 62.8865 -179.9496 58.1312 179.5601 -63.276 -178.9465 59.3562 -57.6916 -56.7583 -178.4557 64.4965 58.9154 -62.7819 -179.8297 179.9585 62.8768 -62.9697 58.5451 -58.5366 175.6169 -58.6449 -175.7266 58.4269 -177.97 2.1966 -54.4269 125.7397 58.9193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.03119999999984 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,1,2,3/CRV:12.3,15.1/rA:38BrOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.734489 0.000000 15.631487 2.271108 0.000000 7.924132 8.818389 7.782030 0.000000 9.256686 7.519805 6.747468 1.530036 0.000000 6.759598 10.042979 9.184941 1.531270 2.526192 0.000000 10.481693 6.276072 5.284031 2.558690 1.531595 3.908166 0.000000 5.402482 11.332391 10.283242 2.526093 3.885853 1.530322 5.084557 0.000000 11.833354 4.928062 4.344731 3.950782 2.594275 5.120192 1.532235 6.439480 0.000000 4.249667 12.601476 11.684527 3.908181 5.085679 2.559907 6.426353 1.531549 7.679663 0.000000 13.071757 3.720552 2.823399 5.149428 3.974031 6.466054 2.592990 7.674808 1.531080 9.005590 0.000000 2.846902 13.889649 12.824032 5.083763 6.412122 3.929212 7.641735 2.560018 8.986525 1.530082 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2.134290 6.823307 7.052126 5.474556 5.175792 7.958306 7.755983 4.454220 4.796799 9.305747 9.476161 2.595983 3.150162 10.487373 10.333916 3.104924 2.549584 11.961802 11.824798 0.000000 14.693385 2.637064 3.162107 6.687728 5.276432 7.818146 4.254174 9.201067 2.807191 10.377363 2.196238 11.738453 1.108275 12.906648 2.131864 7.039977 6.817257 5.158351 5.448801 7.737962 7.934734 4.788503 4.454090 9.460746 9.297482 3.121706 2.581452 10.317067 10.465095 2.557690 3.103996 11.816522 11.943295 1.763335 0.000000 2.547479 15.377904 14.585290 6.725905 7.866749 5.322781 9.244091 4.284138 10.428441 2.848134 11.783631 2.203877 12.976066 1.101327 14.306665 7.072881 6.845697 7.790011 7.991302 5.210400 5.505827 9.499946 9.331946 4.809894 4.466735 10.522538 10.366966 2.631422 3.180159 11.859930 11.992242 2.536826 3.106075 13.088713 12.948343 0.000000 2.547500 15.372135 14.593339 6.723010 7.864635 5.321800 9.240984 4.282128 10.425729 2.848639 11.781160 2.203683 12.973070 1.101340 14.307111 6.838334 7.072578 7.992131 7.786442 5.510259 5.206350 9.325888 9.498826 4.460442 4.809856 10.366184 10.518197 3.186155 2.628625 11.991712 11.856053 3.106041 2.535682 12.962134 13.066628 1.807800 0.000000 17.774839 0.995960 2.390059 9.665264 8.386427 10.963392 7.085965 12.244384 5.813494 13.540068 4.515705 14.816854 3.274757 16.078919 1.970787 9.751055 9.749784 8.501484 8.502127 11.050535 11.051453 7.201981 7.200342 12.312860 12.313493 5.979766 5.981868 13.610677 13.610394 4.687214 4.688516 14.877539 14.873990 3.526821 3.545743 16.226080 16.223212 0.000000 3.8242509 0.0479839 0.0475461 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= 180 180 181 181 181 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= 9180 NPrTT= 44622 LenC2= 7130 LenP2D= 22479. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 1.19D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 179 180 180 180 180 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -633.642792416655 -633.688714783684 -0.045922367029 -633.967030006301 -0.278315222617 -633.065021997303 0.902008008998 -633.984449692137 -0.919427694835 -634.083242407722 -0.098792715585 -634.084979640497 -0.001737232775 -634.085088420795 -0.000108780298 -634.085100941854 -0.000012521059 -634.085101134352 -0.000000192499 -634.085101187102 -0.000000052750 -634.085101190979 -0.000000003877 -634.085101191479 -0.000000000500 -634.085101191510 -0.000000000032 -634.085101192 14 6.227604896262e+02 -3.230271834398e+03 1.093931678890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211770. IVT= 137417 IEndB= 137417 NGot= 939524096 MDV= 749193424 LenX= 749193424 LenY= 749154174 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.35867589e-01 -1.01582678e+00 6.57715101e-03 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 35 8 8 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 1 1 1 0.024771263 0.013740836 -0.000023795 -0.016720914 -0.026598095 0.001796814 -0.004609105 0.044332959 -0.000408850 -0.002909541 -0.008565069 0.000011119 -0.007471474 0.000911139 -0.000209817 0.002897086 0.008540059 0.000294834 -0.004223255 0.006330987 0.000082995 0.004142626 -0.002450990 -0.001335368 0.001080762 -0.008190657 -0.000009146 -0.002206092 -0.001148671 -0.000075195 0.006391582 0.006233078 0.000338042 -0.003834924 -0.000935416 0.001121345 0.003832249 0.006009955 -0.000402804 -0.013833562 -0.006612261 -0.000190911 0.024047217 -0.021031502 -0.002441363 0.000023404 0.005505701 0.005680794 0.000517731 0.005238020 -0.005944742 0.001298352 -0.006076140 -0.005745413 0.000328419 -0.005470574 0.006440674 0.000056066 -0.005351768 -0.005917104 -0.000860920 -0.005453215 0.005890447 0.000164480 0.006707396 0.005695301 0.000337717 0.005552213 -0.006555057 -0.000442800 0.005182484 0.005926933 -0.000469939 0.005652138 -0.005809976 0.000299927 -0.005929630 0.006920360 0.000203238 -0.007047997 -0.005941018 -0.000659271 -0.005774060 -0.006062131 0.000210849 -0.005701497 0.006148615 -0.001126643 0.004574540 -0.004643030 -0.001179322 0.005157702 0.003759814 0.001136604 0.003625027 -0.005051609 0.001327586 0.003923679 0.004886908 -0.001167128 -0.007877938 0.003606357 -0.002257521 -0.008069915 -0.002391758 0.000339176 -0.003407801 -0.004332799 -0.000074865 -0.003255203 0.004414077 -0.009359060 0.007730486 0.000476453 0.044332959 0.007880464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -634.095284715347 -634.095307478842 -0.000022763496 -634.095307342220 0.000000136623 -634.095307574159 -0.000000231939 -634.095307661363 -0.000000087204 -634.095307661895 -0.000000000533 -634.095307661968 -0.000000000073 -634.095307661974 -0.000000000007 -634.095307662 8 6.219083842246e+02 -3.207913200555e+03 1.083259472637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211770. IVT= 137417 IEndB= 137417 NGot= 939524096 MDV= 749193424 LenX= 749193424 LenY= 749154174 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810822 -18.769207 -10.039727 -9.951050 -9.919122 -9.908225 -9.903680 -9.898463 -9.896581 -9.895224 -9.893195 -9.891317 -9.891162 -9.890969 -1.016867 -0.937066 -0.756026 -0.740988 -0.729921 -0.711194 -0.686501 -0.655853 -0.620581 -0.584590 -0.553420 -0.533276 -0.522818 -0.517316 -0.514282 -0.444447 -0.443403 -0.440313 -0.424525 -0.412164 -0.406091 -0.388812 -0.386103 -0.384002 -0.368512 -0.361164 -0.358849 -0.339778 -0.338794 -0.338366 -0.322227 -0.316489 -0.308079 -0.301534 -0.299405 -0.292845 -0.288793 -0.283713 -0.281619 -0.277787 -0.276495 -0.264958 -0.235535 -0.235521 -0.234738 -0.052382 -0.050961 0.037132 0.041190 0.044255 0.049392 0.076831 0.079717 0.080752 0.091864 0.105133 0.109027 0.114713 0.125831 0.130764 0.137224 0.142045 0.145063 0.148100 0.151461 0.158905 0.163059 0.165279 0.174839 0.178272 0.178795 0.183464 0.187959 0.190546 0.191270 0.195559 0.199681 0.202506 0.222223 0.223327 0.228794 0.229857 0.237171 0.238176 0.244729 0.268056 0.269716 0.274608 0.291136 0.295398 0.297085 0.300304 0.303017 0.309449 0.321344 0.326268 0.338835 0.348094 0.353693 0.372685 0.374425 0.379869 0.387385 0.390794 0.403774 0.425113 0.430000 0.431128 0.446275 0.450930 0.456777 0.463474 0.475367 0.483158 0.489570 0.494559 0.500462 0.503643 0.519286 0.529420 0.546636 0.547473 0.592116 0.600603 0.617034 0.650049 0.693813 0.730153 0.778965 0.802967 0.819309 0.832384 0.855515 0.869605 0.894576 0.914494 0.930395 0.950598 0.954889 0.962523 0.982067 0.984584 0.994596 1.006943 1.015733 1.017502 1.049435 1.065783 1.090232 1.100852 1.106167 1.125330 1.127680 1.144788 1.166077 1.166858 1.171004 1.173235 1.177525 1.199342 1.258674 1.320039 1.333744 1.402708 1.475417 1.551514 1.565347 1.676480 6.564153 22.388719 22.477015 22.523301 22.553854 22.579649 22.605766 22.630559 22.651387 22.665394 22.676628 22.685270 22.688056 41.450861 41.520194 29.116235 29.117233 15.957872 15.958661 15.955912 15.957605 15.958212 15.958031 15.958118 15.958098 15.958098 15.958233 15.958304 15.957668 2.510653 2.858727 1.031793 1.328917 1.226671 1.246956 1.308460 1.386392 1.462596 1.536809 1.558966 1.402800 1.346853 1.210211 1.332558 1.602963 0.874306 0.924665 0.910310 2.216980 0.996932 1.110665 1.089329 1.103547 1.196472 1.199653 1.341372 1.811330 1.270413 1.297605 1.355480 1.128090 1.286189 1.296996 1.101678 1.191983 1.092440 1.171613 1.176158 1.230263 2.017724 1.534723 0.933015 0.719641 2.294016 2.265004 1.306263 1.558382 0.334266 0.259906 0.540417 1.101953 0.961540 0.972974 0.993618 0.962058 0.876955 0.985211 1.061773 1.200611 2.030970 1.398729 1.236439 0.814030 1.142680 1.200186 1.843356 1.267874 1.095264 1.318342 1.026008 1.119817 1.272254 1.114714 1.093664 1.540684 1.243843 1.200025 1.475559 1.372610 1.563117 1.526542 1.531523 1.604241 1.386377 1.558254 1.449236 1.138843 1.069717 2.028950 1.061861 1.112248 1.048748 1.593300 1.322706 1.326294 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178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 1.21319 0.76835 1.07642 1.21833 1.35755 0.32215 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1.17449 0.81411 0.72914 0.81987 0.75528 0.84972 0.96660 0.10210 0.17170 0.31187 1.17473 0.81392 0.81083 0.24957 0.85891 0.84921 0.69922 0.10296 0.07946 0.19020 0.51375 0.29036 0.51373 0.29031 0.51384 0.29238 0.51383 0.29242 0.51377 0.29175 0.51375 0.29190 0.51358 0.28944 0.51356 0.28933 0.51352 0.28842 0.51351 0.28832 0.51369 0.29463 0.51366 0.29495 0.51328 0.28860 0.51326 0.28891 0.51209 0.26861 0.51235 0.27063 0.51170 0.26138 0.51172 0.26149 0.50607 0.24150 0.50578 0.24228 0.51144 0.21064 0.51144 0.21068 0.47350 0.15111 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 Br O O 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 H H H -0.051234 -0.417944 -0.230812 -0.385513 -0.383789 -0.383466 -0.385166 -0.377940 -0.368904 -0.376968 -0.376256 -0.313398 -0.487893 -0.694882 0.171004 0.195894 0.195961 0.193777 0.193751 0.194487 0.194350 0.196983 0.197115 0.198057 0.198174 0.191681 0.191385 0.198116 0.197836 0.219307 0.217024 0.226921 0.226796 0.252430 0.251934 0.277917 0.277879 0.375387 0.00000 -9.03647979e-01 -1.03759586e+00 5.36477846e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2968 -2.6373 0.1364 3.4999 -142.8352 -109.5293 -101.3793 -1.1630 -0.3913 0.6487 -24.9206 8.3853 16.5353 -1.1630 -0.3913 0.6487 -856.6289 -17.8416 5.7383 -56.8191 -117.6751 6.9377 -103.6915 -5.4064 2.5713 -4.1650 -23927.7844 -446.3935 -183.7296 -531.9594 -12.5506 -144.8817 8.2800 -13.1574 5.1303 -3787.8062 -3454.4598 -92.5336 29.7334 -10.3272 -70.0868 0 -634.0953077 5.447E-9 6.787E-6 -18.5278745,6.234275,12.2935996,-0.864652,-0.2909422,0.482259 C01 [X(C12H23Br1O2)] -0.903648 -1.0375959 0.0536478 @ 0.000014170 0.000009603 0.000006418 -0.000002947 -0.000002293 -0.000003237 0.000002984 -0.000008979 0.000011439 -0.000000981 0.000003687 0.000003212 -0.000000130 -0.000001483 -0.000003627 -0.000001314 -0.000004025 -0.000003332 -0.000000876 -0.000002212 0.000002251 0.000001193 0.000002753 0.000004417 -0.000001930 0.000002587 -0.000004724 -0.000006042 -0.000002589 -0.000002851 0.000003696 0.000003794 0.000007511 0.000015152 0.000001075 0.000002744 -0.000011089 -0.000010433 -0.000002059 -0.000026272 -0.000012619 -0.000001779 0.000001667 0.000014725 0.000002025 -0.000000180 -0.000007869 0.000008248 0.000000522 0.000005454 0.000009595 -0.000000028 0.000007987 -0.000007903 0.000000165 -0.000007192 -0.000009023 -0.000000429 0.000008246 -0.000007105 -0.000000184 -0.000005741 -0.000008806 -0.000000433 -0.000006374 0.000008258 -0.000000168 0.000006726 0.000008579 -0.000000287 -0.000007170 0.000008495 0.000000146 0.000006139 0.000009608 -0.000000023 -0.000007077 -0.000008189 0.000000787 0.000005944 -0.000008469 0.000001828 0.000008424 -0.000007438 0.000001069 -0.000006148 -0.000008812 0.000002330 0.000004916 0.000006852 -0.000002072 -0.000004770 0.000005472 -0.000002730 0.000006424 0.000010268 -0.000002894 -0.000007974 0.000009272 0.000004043 -0.000007563 -0.000010866 0.000000872 0.000011925 -0.000011831 0.000002937 0.000008153 -0.000005610 0.000004541 -0.000004395 -0.000008531 0.000002908 -0.000001659 -0.000000473 256.03119999999984 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,1,2,3/CRV:12.3,15.1/rA:38BrOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000175468 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H23BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.03119999999984 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,1,2,3/CRV:12.3,15.1/rA:38BrOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10617.inp" -scrdir="/scratch/" chk=000175468-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 000175468 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 79 16 16 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 1 1 1 78.9183361 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 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 3 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 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| 0.000044 0.000015 0.226996 0.026650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.215639e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.6500286864 197 447 197 59 59 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 0 256.03119999999984 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,1,2,3/CRV:12.3,15.1/rA:38BrOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.983471 0.000000 15.946530 2.321081 0.000000 8.109584 8.882720 7.907210 0.000000 9.463197 7.548498 6.839496 1.545317 0.000000 6.907797 10.129399 9.333849 1.545443 2.580926 0.000000 10.689590 6.319395 5.370526 2.581184 1.545204 3.963803 0.000000 5.531646 11.453106 10.464684 2.580207 3.963083 1.545242 5.161391 0.000000 12.029284 4.967982 4.446192 3.963567 2.580556 5.161482 1.545231 6.507275 0.000000 4.384986 12.708388 11.863914 3.962464 5.159942 2.579018 6.506787 1.546517 7.740497 0.000000 13.263483 3.788259 2.916149 5.155935 3.958987 6.502930 2.574758 7.736139 1.544390 9.066163 0.000000 2.963491 14.020775 13.022236 5.153045 6.501720 3.959000 7.734219 2.572865 9.065845 1.551488 10.308951 0.000000 14.579844 2.408723 2.482730 6.487573 5.139883 7.720806 3.943897 9.051547 2.559331 10.299817 1.540340 11.616582 0.000000 2.039741 15.248930 14.372715 6.466443 7.700502 5.119579 9.031464 3.923667 10.281056 2.540565 11.597715 1.528983 12.840375 0.000000 15.816501 1.406980 1.250131 7.708603 6.468268 9.034848 5.127510 10.288763 3.921267 11.606087 2.553104 12.861616 1.515849 14.141527 0.000000 8.161476 9.014880 7.895426 1.110056 2.180005 2.180343 2.810136 2.808732 4.251483 4.250499 5.274492 5.268768 6.668194 6.645849 7.795602 0.000000 8.163119 9.019124 7.872513 1.110078 2.180068 2.180439 2.809367 2.808954 4.251557 4.251667 5.272011 5.269460 6.668139 6.648475 7.788083 1.775845 0.000000 9.606966 7.630301 7.111485 2.179957 1.110256 2.808799 2.180170 4.250592 2.809720 5.277275 4.247379 6.682512 5.257951 7.780244 6.640499 3.095403 2.535543 0.000000 9.606216 7.624540 7.135842 2.180048 1.110282 2.809497 2.180346 4.250970 2.808953 5.277126 4.249569 6.682595 5.257296 7.778790 6.648459 2.534983 3.095529 1.776254 0.000000 7.104851 10.189448 9.533745 2.179899 2.809181 1.110142 4.250881 2.180648 5.278941 2.808345 6.681387 4.250854 7.798913 5.240409 9.157835 3.095496 2.535295 2.579649 3.132972 0.000000 7.103246 10.185480 9.552515 2.179919 2.809004 1.110173 4.251263 2.180672 5.278697 2.806878 6.683175 4.250296 7.798759 5.237353 9.164041 2.535303 3.095597 3.131653 2.580191 1.776432 0.000000 10.729319 6.503418 5.352133 2.809741 2.180192 4.252150 1.109904 5.279560 2.179855 6.686542 2.803766 7.812094 4.234027 9.161226 5.256715 2.581646 3.132034 3.095687 2.536291 4.785742 4.444848 0.000000 10.730944 6.509152 5.319242 2.810616 2.180194 4.252227 1.109920 5.280186 2.179823 6.687338 2.799791 7.812943 4.233785 9.163197 5.245856 3.134726 2.581743 2.535222 3.095828 4.443655 4.786161 1.775452 0.000000 5.606782 11.556540 10.456440 2.809424 4.251480 2.180481 5.280236 1.109626 6.687145 2.180633 7.816292 2.796792 9.182492 4.212131 10.354748 2.580868 3.132756 4.785449 4.444040 3.096068 2.536308 5.162513 5.460157 0.000000 5.607439 11.561384 10.441039 2.810823 4.252592 2.180615 5.281420 1.109647 6.688553 2.180879 7.816271 2.796287 9.183927 4.214171 10.350757 3.134597 2.582615 4.444523 4.786783 2.535359 3.096196 5.460448 5.164357 1.776362 0.000000 12.141118 5.083723 4.889143 4.250236 2.808947 5.278950 2.178969 6.685470 1.110408 7.818492 2.183612 9.195457 2.788709 10.339177 4.212119 4.441719 4.784938 3.134504 2.579810 5.458530 5.160000 2.532828 3.094626 6.809442 7.039313 0.000000 12.139372 5.094678 4.858304 4.248475 2.805557 5.275387 2.178824 6.683041 1.110417 7.815496 2.182758 9.193021 2.791768 10.337230 4.202958 4.783304 4.442507 2.576963 3.127843 5.156610 5.452858 3.094542 2.535380 7.035665 6.809643 1.776891 0.000000 4.688606 12.756266 12.021681 4.249786 5.277546 2.807182 6.685295 2.180487 7.819170 1.109665 9.194858 2.190408 10.358421 2.775162 11.701995 4.784337 4.443625 5.158789 5.455982 2.579142 3.130270 7.037611 6.810396 3.095253 2.534617 7.940726 7.735746 0.000000 4.687283 12.752230 12.035161 4.248967 5.277065 2.807575 6.684548 2.180318 7.818349 1.109714 9.195100 2.190517 10.357515 2.771987 11.705780 4.440694 4.784662 5.456229 5.158130 3.133458 2.577942 6.808768 7.037668 2.533423 3.095331 7.737935 7.936202 1.778679 0.000000 13.305001 4.090883 2.818739 5.283310 4.254715 6.690281 2.813417 7.824292 2.184908 9.204246 1.106796 10.376338 2.174775 11.708224 2.778980 5.463612 5.163976 4.446277 4.790143 6.812530 7.042296 3.137508 2.582235 7.947744 7.746587 3.100771 2.541976 9.293324 9.461980 0.000000 13.302322 4.081981 2.871650 5.280497 4.254256 6.689822 2.809282 7.822180 2.184423 9.203289 1.106987 10.374330 2.175137 11.706320 2.795943 5.163605 5.454940 4.787823 4.451955 7.040181 6.816706 2.581984 3.125263 7.744457 7.943515 2.545720 3.099898 9.460823 9.294207 1.767661 0.000000 3.104706 14.112513 13.008001 5.277467 6.685501 4.250985 7.819287 2.808975 9.200100 2.187768 10.373312 1.106448 11.723226 2.168343 12.915083 5.456247 5.158361 6.809389 7.038282 4.444435 4.787353 7.941077 7.740103 3.131308 2.575753 9.458639 9.287651 2.542221 3.103738 10.322330 10.471109 0.000000 3.105434 14.105793 13.016595 5.273454 6.682456 4.249118 7.815262 2.805667 9.196511 2.187681 10.370127 1.106435 11.719418 2.168153 12.915129 5.153538 5.450990 7.035315 6.807903 4.786197 4.444667 7.735175 7.937023 2.572688 3.125108 9.286569 9.452780 3.103589 2.544829 10.470720 10.317093 1.778412 0.000000 14.707819 2.605628 3.187553 6.700689 5.293988 7.836039 4.263946 9.215561 2.823294 10.394958 2.198532 11.753526 1.107709 12.923441 2.134290 6.823307 7.052126 5.474556 5.175792 7.958306 7.755982 4.454219 4.796798 9.305746 9.476161 2.595982 3.150162 10.487373 10.333916 3.104924 2.549584 11.961802 11.824798 0.000000 14.693385 2.637064 3.162107 6.687727 5.276431 7.818145 4.254174 9.201067 2.807191 10.377363 2.196238 11.738453 1.108275 12.906647 2.131864 7.039976 6.817257 5.158351 5.448801 7.737962 7.934733 4.788502 4.454089 9.460745 9.297481 3.121706 2.581451 10.317067 10.465094 2.557690 3.103996 11.816522 11.943295 1.763335 0.000000 2.547479 15.377904 14.585290 6.725905 7.866748 5.322781 9.244090 4.284138 10.428440 2.848133 11.783630 2.203877 12.976065 1.101327 14.306664 7.072881 6.845697 7.790011 7.991302 5.210399 5.505827 9.499945 9.331946 4.809894 4.466735 10.522537 10.366965 2.631421 3.180158 11.859929 11.992241 2.536825 3.106074 13.088712 12.948342 0.000000 2.547500 15.372136 14.593339 6.723010 7.864635 5.321801 9.240984 4.282128 10.425729 2.848640 11.781160 2.203683 12.973070 1.101340 14.307110 6.838334 7.072578 7.992131 7.786441 5.510259 5.206350 9.325889 9.498827 4.460442 4.809856 10.366184 10.518197 3.186155 2.628626 11.991712 11.856053 3.106041 2.535682 12.962133 13.066627 1.807799 0.000000 17.774839 0.995960 2.390058 9.665264 8.386426 10.963392 7.085965 12.244383 5.813494 13.540067 4.515704 14.816854 3.274756 16.078919 1.970786 9.751054 9.749783 8.501484 8.502127 11.050535 11.051453 7.201980 7.200341 12.312859 12.313493 5.979765 5.981867 13.610676 13.610394 4.687214 4.688516 14.877539 14.873989 3.526821 3.545743 16.226080 16.223212 0.000000 C12H23BrO2 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 0 256.03119999999984 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,1,2,3/CRV:12.3,15.1/rA:38BrOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.8242507 0.0479839 0.0475461 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= 9180 NPrTT= 44622 LenC2= 7130 LenP2D= 22479. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 1.19D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 180 180 180 180 180 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -633.675925969041 -633.689736113024 -0.013810143984 -633.960584136728 -0.270848023704 -632.914202864077 1.046381272651 -633.985361689382 -1.071158825305 -634.093776488787 -0.108414799405 -634.094855358976 -0.001078870189 -634.095299886373 -0.000444527397 -634.095314028289 -0.000014141916 -634.095314233252 -0.000000204963 -634.095314289952 -0.000000056700 -634.095314295406 -0.000000005454 -634.095314296225 -0.000000000819 -634.095314296240 -0.000000000015 -634.095314296 14 6.219083877676e+02 -3.207913203652e+03 1.083259472902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=194212102. IVT= 137749 IEndB= 137749 NGot= 939524096 MDV= 749193092 LenX= 749193092 LenY= 749153842 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523515 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=194085634. 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= 19503 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. 117 vectors produced by pass 0 Test12= 8.14D-15 1.00D-09 XBig12= 1.75D+02 4.54D+00. AX will form 117 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.14D-15 1.00D-09 XBig12= 6.39D+01 2.31D+00. 114 vectors produced by pass 2 Test12= 8.14D-15 1.00D-09 XBig12= 1.75D-01 5.85D-02. 113 vectors produced by pass 3 Test12= 8.14D-15 1.00D-09 XBig12= 1.69D-04 1.53D-03. 48 vectors produced by pass 4 Test12= 8.14D-15 1.00D-09 XBig12= 1.04D-08 1.67D-05. 5 vectors produced by pass 5 Test12= 8.14D-15 1.00D-09 XBig12= 6.26D-13 1.20D-07. 1 vectors produced by pass 6 Test12= 8.14D-15 1.00D-09 XBig12= 2.38D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 512 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.403 -10.826 132.108 0.076 0.033 106.973 264.848 -28.470 243.814 0.152 0.841 186.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1746.800S 2017-09-15T18:14:15.000+02:00 -18.81082 -18.76920 -10.03973 -9.95105 -9.91912 -9.90822 -9.90368 -9.89846 -9.89658 -9.89522 -9.89320 -9.89132 -9.89116 -9.89097 -1.01687 -0.93707 -0.75603 -0.74099 -0.72992 -0.71119 -0.68650 -0.65585 -0.62058 -0.58459 -0.55342 -0.53328 -0.52282 -0.51732 -0.51428 -0.44445 -0.44340 -0.44031 -0.42453 -0.41216 -0.40609 -0.38881 -0.38610 -0.38400 -0.36851 -0.36116 -0.35885 -0.33978 -0.33879 -0.33837 -0.32223 -0.31649 -0.30808 -0.30153 -0.29940 -0.29284 -0.28879 -0.28371 -0.28162 -0.27779 -0.27649 -0.26496 -0.23554 -0.23552 -0.23474 -0.05238 -0.05096 0.03713 0.04118 0.04426 0.04939 0.07683 0.07972 0.08075 0.09186 0.10513 0.10903 0.11471 0.12583 0.13076 0.13722 0.14204 0.14506 0.14810 0.15146 0.15891 0.16306 0.16528 0.17484 0.17827 0.17879 0.18346 0.18796 0.19054 0.19127 0.19556 0.19968 0.20251 0.22222 0.22333 0.22879 0.22986 0.23717 0.23818 0.24473 0.26806 0.26972 0.27461 0.29114 0.29540 0.29708 0.30030 0.30302 0.30945 0.32134 0.32627 0.33883 0.34809 0.35369 0.37268 0.37442 0.37987 0.38738 0.39079 0.40377 0.42511 0.43000 0.43113 0.44627 0.45093 0.45678 0.46347 0.47537 0.48316 0.48956 0.49456 0.50046 0.50364 0.51929 0.52942 0.54664 0.54747 0.59212 0.60060 0.61704 0.65006 0.69382 0.73015 0.77896 0.80296 0.81931 0.83238 0.85552 0.86961 0.89458 0.91449 0.93039 0.95060 0.95489 0.96252 0.98207 0.98458 0.99460 1.00694 1.01573 1.01750 1.04944 1.06578 1.09023 1.10085 1.10617 1.12533 1.12768 1.14479 1.16608 1.16686 1.17100 1.17323 1.17753 1.19934 1.25867 1.32004 1.33374 1.40271 1.47542 1.55151 1.56535 1.67647 6.56416 22.38872 22.47701 22.52330 22.55385 22.57965 22.60577 22.63056 22.65139 22.66539 22.67663 22.68527 22.68806 41.45086 41.52020 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 Br O O 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 H H H -0.051234 -0.417939 -0.230817 -0.385514 -0.383791 -0.383465 -0.385163 -0.377943 -0.368917 -0.376962 -0.376261 -0.313406 -0.487868 -0.694884 0.170996 0.195890 0.195965 0.193773 0.193755 0.194482 0.194354 0.196979 0.197120 0.198054 0.198179 0.191689 0.191385 0.198114 0.197838 0.219311 0.217023 0.226928 0.226793 0.252423 0.251930 0.277919 0.277879 0.375387 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 Br O O C C C C C C C C C C C C -0.051234 -0.042553 -0.230817 0.006341 0.003737 0.005371 0.008936 0.018289 0.014157 0.018989 0.060073 0.140316 0.016485 -0.139086 0.170996 0.00000 9.31379706e-01 -1.01418969e+00 -1.89158401e-03 2.23403031e+02 -1.08260893e+01 1.32107948e+02 7.61521381e-02 3.34075596e-02 1.06973093e+02 -2.5477 -0.0007 0.0007 0.0012 5.5854 12.5175 16.3546 19.3633 36.6959 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 16.3424 19.3574 31.8822 40.6652 58.2900 60.9800 71.5463 93.7556 100.7498 106.9817 128.9339 132.2718 139.1172 157.1096 160.1681 179.2857 243.0663 271.0309 355.3219 372.3710 448.6223 470.3695 499.4605 506.4244 588.4021 616.9607 635.5688 724.2697 725.5524 732.7623 745.5747 766.0585 803.3758 852.3379 856.7063 908.2424 964.6762 980.1575 983.3531 1011.6049 1015.2563 1025.3356 1042.1193 1055.0795 1062.3603 1070.9894 1078.2648 1082.5969 1084.1497 1106.9852 1116.9311 1189.5201 1197.9067 1213.9064 1217.9685 1235.6645 1240.9096 1253.4274 1265.5015 1277.0174 1281.4077 1282.3380 1291.7965 1294.0545 1301.7432 1301.8452 1302.2846 1324.4285 1341.0832 1351.6076 1356.8661 1359.6513 1372.6596 1437.8702 1450.6258 1461.8263 1462.0426 1465.0716 1466.1699 1468.9984 1474.7989 1481.4383 1487.0258 1490.3505 1669.3447 2951.3391 2952.2466 2953.4138 2957.1702 2959.5098 2964.8405 2969.4547 2985.7036 2986.5988 2990.3942 2996.4188 2996.6807 2998.3360 3004.8872 3017.9911 3029.2621 3034.5519 3043.6737 3046.8361 3061.1885 3062.8289 3131.8888 3512.8575 6.9447 6.6834 3.7040 3.6176 5.0232 1.8250 2.9163 1.7947 8.0695 2.3986 1.9148 5.3372 2.1785 2.0123 2.0716 4.9896 5.2695 4.1896 4.2545 3.8476 3.6046 3.4324 1.8320 3.0087 4.6752 4.8517 1.3290 1.0617 1.0790 1.0984 1.1157 1.1853 1.2624 1.3047 4.8139 1.2992 1.2542 5.6173 5.0297 4.1805 1.1659 3.6985 3.3383 1.0455 2.7974 2.9344 2.3264 2.1823 2.4232 3.9856 1.4412 1.7714 1.1949 1.5050 1.2511 1.3438 1.3607 1.3738 1.2561 1.3616 1.0251 1.1312 1.0860 1.0941 1.2777 1.1226 1.1689 1.4194 1.4722 1.5554 1.6602 1.6329 1.8299 1.0843 1.1029 1.0714 1.0749 1.0653 1.0702 1.0836 1.0957 1.0993 1.1006 1.1007 8.2365 1.0588 1.0586 1.0590 1.0592 1.0591 1.0591 1.0585 1.0963 1.0613 1.0978 1.0678 1.0911 1.0595 1.1021 1.1040 1.1012 1.1032 1.1047 1.0562 1.1042 1.1032 1.1112 1.0639 0.0011 0.0015 0.0022 0.0035 0.0101 0.0040 0.0088 0.0093 0.0483 0.0162 0.0188 0.0550 0.0248 0.0293 0.0313 0.0945 0.1834 0.1813 0.3165 0.3143 0.4274 0.4474 0.2693 0.4546 0.9537 1.0881 0.3163 0.3281 0.3347 0.3475 0.3654 0.4098 0.4801 0.5585 2.0817 0.6314 0.6877 3.1796 2.8656 2.5206 0.7081 2.2909 2.1360 0.6857 1.8601 1.9830 1.5936 1.5069 1.6781 2.8776 1.0593 1.4768 1.0102 1.3067 1.0935 1.2088 1.2345 1.2716 1.1853 1.3083 0.9917 1.0960 1.0678 1.0794 1.2756 1.1210 1.1680 1.4670 1.5600 1.6741 1.8008 1.7785 2.0315 1.3208 1.3674 1.3489 1.3538 1.3472 1.3555 1.3777 1.4041 1.4215 1.4339 1.4405 13.5234 5.4337 5.4359 5.4426 5.4571 5.4656 5.4853 5.4992 5.7581 5.5776 5.7842 5.6489 5.7729 5.6118 5.8629 5.9246 5.9535 5.9853 6.0295 5.7772 6.0967 6.0974 6.4217 7.7354 0.0079 0.1819 0.0019 0.1921 1.1447 0.2452 0.6534 0.2717 0.0136 0.0299 0.0050 0.2156 0.2030 0.0143 0.0033 4.3376 3.5548 0.2373 0.3333 0.8804 18.3088 8.8034 27.9673 15.6068 11.4377 40.7778 127.8345 20.7030 0.0329 10.5004 1.1929 6.3987 0.2130 2.8269 1.2833 0.0529 1.5331 30.2289 9.9381 75.3319 0.2793 4.8824 136.3372 1.2707 17.1535 21.1640 7.6078 5.1000 0.3736 11.1096 0.8843 0.1428 26.0231 0.1216 33.7844 8.5982 0.5396 2.9677 0.1226 40.5703 0.1164 0.8272 0.0076 0.0053 0.6188 0.1220 0.3492 37.8566 1.6930 3.9078 3.1044 3.7417 29.4175 27.5949 2.7157 0.0059 0.0346 0.0712 1.4233 1.0310 0.3627 4.5707 0.1443 37.4831 208.3535 1.1109 1.0286 5.0344 0.7380 3.2793 22.0316 188.3307 0.7749 5.2344 0.3739 31.2817 10.9290 27.1807 0.0114 4.6728 1.5614 0.0265 152.5168 25.0685 54.7451 106.5936 19.2613 18.0949 35 8 8 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 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