Gaussian 09 GINC-KIMIK2131 CBGUSER 000031835 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:10,12,9,7,8,4,5,6,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s2;s7;s8;s9;s10;s10;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19184.inp" -scrdir="/scratch/" chk=000031835.chk nprocshared=8 mem=31GB #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 000031835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 10 10 10 12 12 12 6 19 11 12 11 6 7 10 6 8 11 9 13 9 14 15 16 17 18 20 21 22 1.3643 0.9701 1.3676 1.4317 1.2369 1.3948 1.3949 1.493 1.3948 1.3949 1.4565 1.3948 1.0868 1.3949 1.087 1.0861 1.0953 1.0951 1.095 1.0941 1.0938 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 6 6 7 6 6 8 1 1 4 4 4 9 5 5 9 7 7 8 4 4 4 16 16 17 2 2 3 2 2 2 20 20 21 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 19 12 7 10 10 8 11 11 4 5 5 9 13 13 9 14 14 8 15 15 16 17 18 17 18 18 3 5 5 20 21 22 21 22 22 110.9232 116.7816 120.0001 120.812 119.1879 120.0008 120.967 119.0321 119.8603 120.1406 119.9991 120.0038 120.9403 119.056 120.0027 121.837 118.1545 119.9935 119.9936 120.0126 111.9503 110.327 110.3306 107.4829 107.4745 109.1673 124.147 111.4956 124.3574 110.1504 110.1509 108.1416 110.7013 108.8218 108.8135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 11 11 11 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 8 8 4 4 13 13 5 5 14 14 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 11 11 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 4 5 3 5 20 21 22 1 5 1 5 9 13 9 13 16 17 18 16 17 18 1 4 1 4 9 14 9 14 2 3 2 3 8 15 8 15 7 15 7 15 175.4902 -4.5359 -0.0021 -179.9515 61.1436 -61.2511 179.9512 179.9935 0.0196 -0.029 179.997 -0.005 -179.964 -179.9829 0.0582 179.9549 -60.3946 60.3125 -0.0675 119.583 -119.7098 -179.9934 -0.0196 0.0281 -179.9981 0.005 179.1226 179.9839 -0.8984 149.9284 -30.0209 -30.0503 150.0003 -0.0095 -179.8014 179.9502 0.1583 0.0095 179.8014 -179.1403 0.6516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4031 LenP2D= 14153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.67D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00858 0.01052 0.01271 0.01624 0.01862 0.02074 0.02115 0.02146 0.02155 0.02157 0.02157 0.02158 0.02191 0.05193 0.07102 0.07202 0.07404 0.10195 0.10767 0.14749 0.15772 0.15934 0.16000 0.16000 0.16000 0.16013 0.16018 0.16250 0.19153 0.21335 0.22102 0.23567 0.24412 0.24891 0.25014 0.25447 0.27533 0.32319 0.33437 0.34234 0.34247 0.34332 0.34367 0.34384 0.34677 0.35146 0.35220 0.35318 0.36834 0.39463 0.41906 0.42663 0.45544 0.46140 0.46575 0.47964 0.50957 0.56193 0.68692 0.80208 RFO step: Lambda=-1.75708283D-06. 1 2 3 0.00162425 0.00000191 0.00000000 0.00000178 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61224 1.93038 2.61478 2.80410 2.41935 2.69656 2.66306 2.85857 2.71497 2.69109 2.77383 2.68811 2.07245 2.64832 2.06649 2.06826 2.08458 2.08895 2.08885 2.08349 2.08349 2.07609 1.88536 2.02207 2.05757 2.08469 2.14093 2.08766 2.06146 2.13406 2.04718 2.13044 2.10557 2.13190 2.06712 2.08416 2.09381 2.07103 2.11834 2.08986 2.09345 2.09988 1.93974 1.93723 1.93767 1.89759 1.89769 1.85116 2.11799 2.00470 2.16050 1.92282 1.92336 1.82429 1.90679 1.94285 1.94270 3.13810 -0.00238 0.00181 -3.13792 1.05175 -1.05356 3.14064 -3.13970 0.00080 0.00080 3.14130 -0.00074 3.14118 -3.14120 0.00072 3.13991 -1.02911 1.02531 -0.00284 2.11133 -2.11744 3.13969 -0.00076 -0.00064 -3.14109 0.00063 -3.14153 3.14090 -0.00126 3.14040 0.00072 0.00010 -3.13958 0.00063 3.14125 -3.14129 -0.00067 -0.00056 -3.14118 -3.14157 0.00100 0.00003 0.00034 -0.00028 -0.00003 0.00032 0.00005 -0.00013 -0.00009 0.00032 -0.00011 0.00003 -0.00009 0.00001 -0.00010 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00025 0.00012 0.00007 -0.00004 -0.00003 -0.00002 0.00027 -0.00025 -0.00018 0.00033 -0.00015 0.00002 -0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 0.00002 0.00003 0.00003 -0.00012 0.00006 0.00006 0.00001 -0.00003 0.00009 -0.00003 -0.00002 -0.00001 0.00016 0.00011 0.00000 -0.00007 -0.00002 0.00003 0.00001 -0.00007 -0.00003 -0.00006 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00009 0.00004 0.00009 0.00004 -0.00004 -0.00001 -0.00004 -0.00001 0.00008 0.00001 0.00008 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00026 -0.00019 0.00039 0.00020 -0.00027 -0.00002 -0.00011 -0.00019 -0.00004 -0.00010 -0.00015 -0.00022 -0.00001 -0.00017 -0.00005 -0.00006 -0.00010 -0.00006 -0.00004 -0.00006 -0.00005 -0.00009 0.00000 -0.00013 -0.00007 0.00004 0.00003 -0.00011 0.00017 -0.00006 -0.00023 0.00015 0.00007 0.00002 -0.00003 0.00002 0.00004 -0.00018 0.00014 0.00005 -0.00004 -0.00002 0.00008 -0.00014 -0.00010 0.00011 0.00013 -0.00007 -0.00017 -0.00009 0.00026 0.00005 -0.00020 0.00016 -0.00011 0.00005 0.00006 0.00052 0.00003 0.00010 -0.00050 -0.00022 0.00002 -0.00004 -0.00041 0.00008 -0.00051 -0.00002 0.00015 -0.00027 0.00026 -0.00017 0.00008 0.00017 -0.00007 -0.00002 0.00007 -0.00018 0.00042 -0.00009 0.00008 -0.00043 -0.00012 0.00023 0.00022 0.00058 0.00174 0.00113 0.00140 0.00079 -0.00037 0.00012 0.00006 0.00056 0.00035 -0.00015 -0.00001 -0.00051 -0.00051 0.00089 -0.00136 -0.00069 0.00079 0.00009 -0.00009 0.00005 0.00052 -0.00012 0.00020 0.00017 0.00003 0.00013 0.00008 0.00002 0.00026 0.00004 0.00003 0.00008 0.00004 0.00018 0.00163 0.00057 0.00049 -0.00019 -0.00029 0.00031 0.00044 -0.00074 -0.00003 0.00066 -0.00063 -0.00009 0.00005 0.00004 0.00003 0.00036 -0.00039 -0.00011 0.00009 0.00002 -0.00024 0.00018 -0.00014 -0.00007 -0.00007 0.00035 0.00022 0.00028 -0.00049 -0.00013 0.00014 0.00026 0.00004 -0.00017 -0.00014 0.00274 0.00295 -0.00039 -0.00149 0.00067 0.00061 0.00055 -0.00107 -0.00128 -0.00038 -0.00058 0.00024 0.00065 -0.00048 -0.00006 -0.00038 -0.00051 -0.00004 0.00035 0.00022 0.00069 0.00136 0.00157 0.00172 0.00193 -0.00080 -0.00090 -0.00117 -0.00127 -0.00119 -0.00232 -0.00082 -0.00195 0.00052 0.00010 0.00010 -0.00032 -0.00023 0.00019 -0.00013 0.00030 -0.00025 0.00069 -0.00097 -0.00049 0.00052 0.00006 -0.00020 -0.00014 0.00048 -0.00022 0.00005 -0.00004 0.00002 -0.00004 0.00003 -0.00003 0.00016 -0.00002 -0.00002 0.00002 -0.00001 0.00009 0.00162 0.00044 0.00042 -0.00015 -0.00026 0.00019 0.00061 -0.00080 -0.00026 0.00082 -0.00056 -0.00007 0.00002 0.00006 0.00008 0.00018 -0.00025 -0.00005 0.00005 0.00000 -0.00016 0.00004 -0.00024 0.00004 0.00007 0.00028 0.00005 0.00018 -0.00023 -0.00008 -0.00006 0.00042 -0.00007 -0.00012 -0.00008 0.00326 0.00297 -0.00029 -0.00198 0.00045 0.00063 0.00051 -0.00148 -0.00120 -0.00089 -0.00060 0.00039 0.00038 -0.00022 -0.00024 -0.00030 -0.00034 -0.00011 0.00032 0.00029 0.00051 0.00177 0.00148 0.00180 0.00150 -0.00092 -0.00067 -0.00094 -0.00069 0.00055 -0.00119 0.00058 -0.00116 0.00015 0.00023 0.00016 0.00024 0.00012 0.00004 -0.00014 -0.00022 2.61199 1.93107 2.61381 2.80360 2.41987 2.69663 2.66286 2.85842 2.71545 2.69086 2.77388 2.68806 2.07247 2.64828 2.06653 2.06823 2.08474 2.08893 2.08883 2.08351 2.08348 2.07618 1.88699 2.02251 2.05799 2.08454 2.14066 2.08785 2.06207 2.13326 2.04692 2.13126 2.10501 2.13183 2.06714 2.08422 2.09389 2.07121 2.11809 2.08980 2.09350 2.09988 1.93958 1.93727 1.93743 1.89763 1.89776 1.85145 2.11803 2.00489 2.16027 1.92273 1.92330 1.82471 1.90672 1.94273 1.94263 3.14136 0.00059 0.00152 -3.13990 1.05220 -1.05293 3.14115 -3.14118 -0.00040 -0.00009 3.14069 -0.00035 3.14156 -3.14142 0.00048 3.13961 -1.02945 1.02519 -0.00251 2.11162 -2.11693 3.14146 0.00072 0.00116 -3.13958 -0.00029 3.14098 3.13996 -0.00195 3.14095 -0.00047 0.00068 -3.14074 0.00078 3.14148 -3.14113 -0.00043 -0.00044 -3.14114 3.14148 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000100 0.008696 0.001625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.063809e-06 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 1 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 10 10 10 12 12 12 6 19 11 12 11 6 7 10 6 8 11 9 13 9 14 15 16 17 18 20 21 22 1.3823 1.0215 1.3837 1.4839 1.2803 1.427 1.4092 1.5127 1.4367 1.4241 1.4678 1.4225 1.0967 1.4014 1.0935 1.0945 1.1031 1.1054 1.1054 1.1025 1.1025 1.0986 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 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 6 11 6 6 7 6 6 8 1 1 4 4 4 9 5 5 9 7 7 8 4 4 4 16 16 17 2 2 3 2 2 2 20 20 21 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 19 12 7 10 10 8 11 11 4 5 5 9 13 13 9 14 14 8 15 15 16 17 18 17 18 18 3 5 5 20 21 22 21 22 22 108.0233 115.8561 117.8902 119.4438 122.666 119.6142 118.1131 122.2727 117.2947 122.0653 120.64 122.1491 118.4372 119.4136 119.9666 118.6614 121.372 119.7399 119.9459 120.3141 111.1389 110.9952 111.0205 108.7239 108.7298 106.0639 121.3516 114.861 123.7873 110.1693 110.2004 104.5242 109.2509 111.3172 111.3087 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 12 12 11 11 11 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 8 8 4 4 13 13 5 5 14 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 6 6 11 11 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 4 5 3 5 20 21 22 1 5 1 5 9 13 9 13 16 17 18 16 17 18 1 4 1 4 9 14 9 14 2 3 2 3 8 15 8 15 7 15 7 179.8001 -0.1365 0.1039 -179.7895 60.2606 -60.3643 179.9452 -179.8916 0.0459 0.0456 179.9831 -0.0424 179.9763 -179.9775 0.0412 179.9034 -58.9637 58.7457 -0.1625 120.9703 -121.3202 179.891 -0.0434 -0.0365 -179.971 0.0359 180.0035 179.9603 -0.0721 179.9314 0.041 0.0059 -179.8845 0.036 179.9805 -179.9829 -0.0383 -0.0319 -179.9762 180.0015 -DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,12,9,7,8,4,5,6,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s2;s7;s8;s9;s10;s10;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.082056 0.000000 2.725212 2.301979 0.000000 2.387854 4.705281 4.306961 0.000000 2.391153 2.334798 2.384232 2.415853 0.000000 1.364300 3.583340 2.933879 1.394843 1.394757 0.000000 3.660492 4.903993 5.056636 1.394874 2.789641 2.415968 0.000000 3.662634 2.713060 3.564286 2.789614 1.394874 2.415902 2.415853 0.000000 4.154070 4.081695 4.758949 2.415966 2.416039 2.789772 1.394790 1.394888 0.000000 2.840598 6.044848 5.312338 1.493015 3.789887 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13219 0.85955 0.94286 0.87876 1.13987 1.06612 1.29083 0.28773 0.29363 0.50872 1.13231 0.85936 0.94844 0.87252 1.00772 1.20714 1.23912 0.15122 0.38460 0.43812 1.13246 0.85924 0.96734 0.86513 1.29329 1.06438 1.04566 0.43320 0.24412 0.36973 1.17430 0.81397 0.75652 0.33866 0.90547 0.92874 0.79137 -0.17683 -0.11802 0.21505 1.17415 0.81388 0.74887 0.39493 0.89074 0.93938 0.85742 -0.06251 -0.10099 0.25307 1.17435 0.81374 0.77214 0.32009 0.97380 0.78590 0.81506 0.05711 0.07044 0.18017 1.17439 0.81401 0.75738 0.52479 0.94682 0.92333 0.75284 0.20797 0.07141 0.23584 1.17436 0.81399 0.75466 0.54193 0.95155 0.92290 0.75319 0.11040 0.07964 0.22644 1.17434 0.81413 0.75195 0.50357 0.91843 0.94204 0.77798 -0.04730 0.15620 0.24739 1.17414 0.81430 0.72488 0.71608 0.89134 0.92696 0.93703 0.17616 0.19280 0.23744 1.17451 0.81379 0.80109 0.23060 0.90807 0.82572 0.75866 0.07179 0.10686 0.15304 1.17428 0.81435 0.75135 0.65702 0.70593 0.97406 0.98811 0.06097 0.18987 0.19886 0.52012 0.23351 0.51632 0.22175 0.52023 0.24563 0.51526 0.26844 0.51095 0.24950 0.51075 0.24631 0.47799 0.14275 0.51416 0.24636 0.51404 0.24308 0.51554 0.24438 1.1434 1.9849 -0.8761 2.4525 -54.0789 -71.2752 -72.5719 0.4613 -2.2952 3.2679 11.8965 -5.2999 -6.5966 0.4613 -2.2952 3.2679 36.1091 20.1670 1.6014 -3.0407 15.4354 -8.7184 4.9283 -3.7563 -1.0759 5.8340 -1758.6257 -683.5823 -114.6763 10.7682 -27.2559 -36.4356 5.5953 3.9704 -3.5363 -467.9910 -367.5802 -144.8789 6.6038 -11.0269 3.6856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,12,9,7,8,4,5,6,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s2;s7;s8;s9;s10;s10;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.243924 0.000000 2.583220 2.323151 0.000000 2.399199 4.891363 4.290641 0.000000 2.466506 2.403525 2.425652 2.487967 0.000000 1.382338 3.714562 2.864025 1.426960 1.436702 0.000000 3.676855 5.054898 5.085236 1.409230 2.818387 2.429706 0.000000 3.750614 2.810421 3.713360 2.867669 1.424061 2.472671 2.442396 0.000000 4.216147 4.211629 4.871504 2.478467 2.446564 2.834241 1.422485 1.401433 0.000000 2.805855 6.235001 5.223089 1.512689 3.866003 2.539015 2.564238 4.380210 3.877572 0.000000 2.864884 1.383684 1.280266 3.810124 1.467848 2.491211 4.285433 2.532738 3.805697 5.028258 0.000000 5.143461 1.483864 2.707758 6.211364 3.758341 4.921411 6.500926 4.294280 5.695449 7.458707 2.430491 0.000000 4.554082 6.125712 6.159685 2.158835 3.915063 3.421672 1.096691 3.431348 2.181396 2.765255 5.382098 7.582122 0.000000 4.632571 2.451621 4.024512 3.961049 2.172008 3.456230 3.444794 1.093541 2.180708 5.473451 2.746784 3.863570 4.348843 0.000000 5.310274 4.868785 5.841992 3.460849 3.442250 3.928585 2.185332 2.170317 1.094478 4.748574 4.698808 6.333131 2.507436 2.523174 0.000000 3.896627 7.059417 6.248347 2.169936 4.656834 3.461527 2.675761 4.897948 4.096105 1.103112 5.936788 8.357231 2.415289 5.976299 4.774062 0.000000 2.773782 6.473886 5.242658 2.169890 4.207686 2.846050 3.295162 4.880773 4.520023 1.105423 5.212908 7.603499 3.539869 5.951116 5.420795 1.794908 0.000000 2.771808 6.473765 5.241344 2.170168 4.207223 2.844954 3.297345 4.881724 4.521922 1.105370 5.211991 7.604173 3.542920 5.952049 5.423441 1.794931 1.766360 0.000000 1.021514 3.663555 1.670997 3.248180 2.473400 1.956566 4.385541 3.888292 4.653123 3.821029 2.303504 4.346043 5.353607 4.588106 5.733193 4.905060 3.751456 3.750916 0.000000 5.158007 2.132044 2.688375 6.443080 4.096631 5.110460 6.853685 4.785578 6.158052 7.597795 2.726050 1.102534 7.937613 4.466087 6.854068 8.538122 7.581949 7.789253 4.297958 0.000000 5.161289 2.132436 2.688835 6.447616 4.099781 5.114126 6.858852 4.789619 6.162911 7.602516 2.727271 1.102534 7.943183 4.469417 6.859263 8.542881 7.793246 7.587455 4.301501 1.797980 0.000000 6.122012 2.055843 3.774216 6.947187 4.459291 5.747651 7.050887 4.692507 6.071011 8.279377 3.303473 1.098619 8.098510 4.023803 6.546874 9.115152 8.476044 8.477150 5.380682 1.817474 1.817381 0.000000 1.8345665 0.6290006 0.4711999 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4019 LenP2D= 14048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.00D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.663291788833 -573.664277189867 -0.000985401034 -573.823324824609 -0.159047634741 -573.826383611298 -0.003058786689 -573.899233435807 -0.072849824510 -573.909809058074 -0.010575622267 -573.910207815304 -0.000398757230 -573.910313664066 -0.000105848762 -573.910320565268 -0.000006901202 -573.910317925127 0.000002640141 -573.910317798702 0.000000126425 -573.910318082295 -0.000000283593 -573.910318106166 -0.000000023871 -573.910318113421 -0.000000007255 -573.910318113949 -0.000000000528 -573.910318113988 -0.000000000039 -573.910318114002 -0.000000000013 -573.910318114 17 5.720568842544e+02 -2.723925797079e+03 8.868099927910e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.49829771e-01 7.80932676e-01 -3.44672171e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.030076199 -0.018183193 -0.007385598 -0.006330767 0.017895872 -0.005523141 0.017910922 -0.040927442 0.006926586 -0.025059979 -0.003617200 -0.001526487 0.013846608 0.015079558 -0.000810684 0.004071517 -0.002210188 0.003520224 0.001132786 0.003988276 0.000022285 -0.004874155 0.020755452 0.000073874 0.004111601 0.014256008 0.002260942 -0.004305127 -0.004989791 -0.000695230 -0.015216740 0.023391608 -0.004913350 0.021450201 -0.002871494 0.000201214 -0.006475159 -0.001454788 -0.000561970 0.006509498 -0.001343285 -0.000879046 -0.000414106 0.006035780 0.000822667 -0.003454556 0.004175902 0.000074568 -0.000069198 -0.007801330 -0.003169103 -0.000336996 -0.008109726 0.001822929 0.022944558 -0.007857796 0.007608640 0.002569707 -0.007197277 -0.000571835 0.003806651 -0.004884917 0.005205878 -0.001741065 0.005869969 -0.002503364 0.040927442 0.010970867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.932220000166 -573.932281307177 -0.000061307011 -573.932280072087 0.000001235090 -573.932281996614 -0.000001924526 -573.932324118401 -0.000042121787 -573.932324042583 0.000000075818 -573.932324236860 -0.000000194277 -573.932324251370 -0.000000014510 -573.932324264396 -0.000000013026 -573.932324265045 -0.000000000649 -573.932324265091 -0.000000000045 -573.932324265085 0.000000000005 -573.932324265 12 5.712085020878e+02 -2.702401074558e+03 8.766333884163e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 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= 9870 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 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 -18.821076 -18.780237 -18.776366 -10.043116 -9.976891 -9.960201 -9.929308 -9.919719 -9.916306 -9.915403 -9.908089 -9.888340 -1.023360 -0.970337 -0.937356 -0.785892 -0.721882 -0.690178 -0.663499 -0.620870 -0.588637 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22.492011 22.501924 22.557038 22.598793 22.633213 22.681341 22.683586 22.777274 41.494937 41.539492 41.543710 29.115886 29.116005 29.117339 15.956294 15.955228 15.958411 15.952839 15.955099 15.954733 15.955278 15.955668 15.956047 2.466261 2.536443 2.835941 1.570955 1.605101 1.667141 1.703871 1.506978 1.622182 1.673183 1.704671 1.588923 1.583301 1.657246 1.312312 1.784627 1.517271 1.577625 1.096197 1.304337 1.199888 1.291251 1.748710 1.436591 1.442252 2.130424 1.898457 1.415251 2.294224 2.520636 1.327339 1.635834 1.937275 1.591900 1.849575 2.065740 1.493157 1.424031 1.897175 1.239008 1.510879 1.218306 1.412682 1.863035 1.154422 1.107647 1.598221 0.893505 1.849261 1.979816 1.779659 1.188651 1.221485 1.269157 1.389575 1.490862 1.477064 1.498491 1.328528 1.889743 1.847833 1.316255 1.656197 1.772217 1.415223 2.194792 2.271521 1.945846 1.461707 2.142966 2.233210 1.518792 2.839253 2.458829 1.895480 1.527968 1.815106 1.616960 2.326886 2.073989 2.333626 2.918875 2.213920 2.623879 2.680988 2.669357 2.475362 2.502981 2.584444 2.447369 2.711132 2.551292 2.786402 3.091927 2.840556 2.897613 2.978440 2.931430 2.970593 2.623628 2.508040 2.876602 2.521785 2.658097 2.870273 2.864136 2.998433 2.700921 2.794338 2.950243 2.823123 2.784258 2.916990 5.082165 5.430706 5.111237 57.411026 57.403974 57.392829 57.409788 57.405326 57.398505 57.393860 57.390445 57.381674 105.848657 105.841716 105.844301 5.712085020878D+02 PT819S Mon May 1 04:22:26 2017 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 O O O C C C C C C C C C H H H H H H H H H H -0.400256 -0.240531 -0.274535 0.370769 0.091061 0.037202 -0.408764 -0.329048 -0.238739 -0.791140 0.155867 -0.514794 0.246362 0.261929 0.234143 0.216301 0.239546 0.242934 0.379257 0.239472 0.242880 0.240082 0.00000 -9.96020 -9.92931 -9.91972 -9.91631 -9.91540 -9.90809 -9.88834 -1.02336 -0.97034 -0.93736 -0.78589 -0.72188 -0.69018 -0.66350 -0.62087 -0.58864 -0.54147 -0.52802 -0.48177 -0.46457 -0.43837 -0.43548 -0.42838 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13229 0.85945 0.94641 0.89922 1.16027 1.04138 1.25841 0.31908 0.28509 0.50819 1.13238 0.85930 0.95076 0.89240 0.97510 1.18291 1.26304 0.16187 0.38540 0.46955 1.13249 0.85924 0.96327 0.88550 1.28325 1.03915 1.06558 0.46369 0.22482 0.42224 1.17437 0.81400 0.75643 0.37444 0.89261 0.91869 0.77927 -0.16403 -0.12049 0.21960 1.17423 0.81395 0.74379 0.44697 0.87014 0.92206 0.85570 -0.05905 -0.13009 0.27266 1.17446 0.81377 0.77035 0.39391 0.95779 0.78132 0.78385 0.05104 0.05479 0.19247 1.17444 0.81404 0.75705 0.54522 0.93962 0.91546 0.74167 0.19842 0.05592 0.24275 1.17440 0.81402 0.75406 0.56401 0.94942 0.91395 0.74265 0.09680 0.09905 0.22751 1.17437 0.81418 0.75107 0.51762 0.90785 0.93523 0.77630 -0.03888 0.14331 0.25229 1.17418 0.81432 0.72363 0.72520 0.88668 0.91402 0.93329 0.17959 0.18588 0.23992 1.17460 0.81382 0.80139 0.24050 0.88797 0.82419 0.73808 0.03944 0.07545 0.17347 1.17437 0.81430 0.75256 0.67568 0.68612 0.95867 0.98225 0.07251 0.17831 0.20258 0.51598 0.24782 0.51235 0.22041 0.51538 0.25438 0.51145 0.27774 0.50600 0.25058 0.50601 0.25047 0.44563 0.16590 0.50947 0.24475 0.50946 0.24466 0.51276 0.25131 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 O O O C C C C C C C C C H H H H H H H H H H -0.409776 -0.272712 -0.339233 0.355123 0.089644 0.026254 -0.384582 -0.335881 -0.233346 -0.776699 0.231086 -0.497362 0.236199 0.267243 0.230238 0.210806 0.243421 0.243522 0.388475 0.245780 0.245878 0.235924 0.00000 4.41677308e-01 8.01848629e-01 1.84598773e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1226 2.0381 0.0469 2.3273 -52.8018 -72.0197 -72.3523 0.1864 -0.4251 -0.1348 12.9228 -6.2951 -6.6277 0.1864 -0.4251 -0.1348 44.2205 18.5767 14.7285 -5.8932 10.5862 3.6904 7.2565 -7.3855 6.6597 -0.8219 -1792.1812 -726.4962 -89.3587 3.8275 7.7538 -30.2596 -11.7700 16.1667 -12.1923 -489.1963 -380.8312 -148.9353 -5.2055 5.1508 -1.2600 0 -573.9323243 7.093E-9 1.451E-4 9.6077727,-4.6802342,-4.9275385,0.1385594,-0.3160808,-0.1002341 C01 [X(C9H10O3)] 0.4416773 0.8018486 0.0184599 @ -0.000410468 0.000140669 -0.000027851 -0.000117657 -0.000362527 0.000028746 0.000146557 -0.000297491 -0.000019970 -0.000095137 0.000106730 0.000007863 0.000032149 0.000193106 0.000001305 -0.000066672 -0.000255464 -0.000055484 0.000076905 -0.000062233 0.000089604 -0.000015693 -0.000072575 0.000092414 0.000020644 -0.000056780 -0.000094502 0.000012492 -0.000004774 -0.000030391 0.000064301 0.000742596 -0.000149649 -0.000037067 0.000140530 0.000024607 -0.000016406 -0.000009802 -0.000022575 -0.000005359 -0.000005343 -0.000013368 0.000005754 -0.000026567 0.000019407 -0.000004207 0.000023271 -0.000001982 0.000018754 0.000014869 0.000015105 0.000034745 0.000021031 0.000000127 0.000320382 -0.000188815 0.000139968 0.000010469 -0.000005413 0.000020241 -0.000014173 -0.000003836 -0.000020907 0.000039688 -0.000031182 -0.000002709 156.09449999999998 AuxInfo=1/0/N:10,12,9,7,8,4,5,6,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s2;s7;s8;s9;s10;s10;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000031835 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:10,12,9,7,8,4,5,6,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s2;s7;s8;s9;s10;s10;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20159.inp" -scrdir="/scratch/" chk=000031835-Freq.chk nprocshared=8 mem=31GB #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 000031835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000714 0.000152 0.006635 0.002630 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.330418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.6268487136 140 328 140 44 44 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 22 22 22 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 0 156.09449999999998 AuxInfo=1/0/N:10,12,9,7,8,4,5,6,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s2;s7;s8;s9;s10;s10;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.243924 0.000000 2.583220 2.323150 0.000000 2.399200 4.891364 4.290641 0.000000 2.466506 2.403525 2.425652 2.487967 0.000000 1.382338 3.714562 2.864025 1.426961 1.436702 0.000000 3.676855 5.054898 5.085236 1.409230 2.818387 2.429706 0.000000 3.750614 2.810422 3.713360 2.867669 1.424061 2.472672 2.442397 0.000000 4.216147 4.211629 4.871503 2.478466 2.446563 2.834241 1.422485 1.401433 0.000000 2.805856 6.235002 5.223089 1.512690 3.866003 2.539015 2.564239 4.380211 3.877572 0.000000 2.864884 1.383684 1.280266 3.810124 1.467848 2.491211 4.285433 2.532738 3.805697 5.028258 0.000000 5.143461 1.483864 2.707758 6.211364 3.758342 4.921411 6.500926 4.294280 5.695449 7.458707 2.430491 0.000000 4.554082 6.125713 6.159685 2.158835 3.915063 3.421672 1.096691 3.431349 2.181396 2.765256 5.382097 7.582122 0.000000 4.632572 2.451622 4.024512 3.961048 2.172008 3.456230 3.444794 1.093541 2.180707 5.473452 2.746784 3.863571 4.348843 0.000000 5.310275 4.868786 5.841992 3.460849 3.442250 3.928586 2.185333 2.170317 1.094479 4.748575 4.698808 6.333132 2.507436 2.523174 0.000000 3.896627 7.059417 6.248347 2.169936 4.656833 3.461526 2.675761 4.897948 4.096105 1.103111 5.936787 8.357231 2.415289 5.976298 4.774062 0.000000 2.773782 6.473886 5.242658 2.169891 4.207685 2.846050 3.295162 4.880773 4.520023 1.105423 5.212907 7.603499 3.539869 5.951116 5.420795 1.794908 0.000000 2.771809 6.473765 5.241344 2.170169 4.207223 2.844954 3.297345 4.881724 4.521922 1.105370 5.211991 7.604173 3.542920 5.952049 5.423442 1.794931 1.766361 0.000000 1.021514 3.663555 1.670997 3.248181 2.473400 1.956567 4.385541 3.888293 4.653124 3.821030 2.303504 4.346043 5.353607 4.588106 5.733194 4.905060 3.751456 3.750917 0.000000 5.158007 2.132043 2.688375 6.443080 4.096632 5.110460 6.853685 4.785578 6.158052 7.597795 2.726050 1.102534 7.937613 4.466087 6.854068 8.538122 7.581949 7.789254 4.297958 0.000000 5.161289 2.132435 2.688834 6.447615 4.099781 5.114125 6.858852 4.789618 6.162910 7.602516 2.727271 1.102534 7.943182 4.469417 6.859263 8.542881 7.793245 7.587455 4.301501 1.797980 0.000000 6.122011 2.055842 3.774215 6.947187 4.459291 5.747650 7.050887 4.692507 6.071010 8.279377 3.303473 1.098618 8.098510 4.023804 6.546874 9.115151 8.476043 8.477149 5.380682 1.817473 1.817381 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:10,12,9,7,8,4,5,6,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s2;s7;s8;s9;s10;s10;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8345665 0.6290005 0.4711999 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= 4278 NPrTT= 22018 LenC2= 4019 LenP2D= 14048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.00D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.700932739083 -573.775895908403 -0.074963169320 -573.839301598740 -0.063405690337 -573.357548693331 0.481752905409 -573.887492068136 -0.529943374805 -573.925598587601 -0.038106519465 -573.931754849701 -0.006156262101 -573.932220445005 -0.000465595304 -573.932235895798 -0.000015450792 -573.932242421202 -0.000006525405 -573.932243550200 -0.000001128998 -573.932321522742 -0.000077972542 -573.932321655947 -0.000000133205 -573.932321617995 0.000000037952 -573.932321669907 -0.000000051912 -573.932321671959 -0.000000002052 -573.932321672117 -0.000000000159 -573.932321672169 -0.000000000051 -573.932321672157 0.000000000012 -573.932321672 19 5.712085320567e+02 -2.702401111671e+03 8.766334092290e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 4160749568 MDV= 4111956598 LenX= 4111956598 LenY= 4111936557 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749204 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 3.42D+02 1.02D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 1.22D+02 3.08D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 7.41D-01 1.37D-01. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 2.63D-04 1.64D-03. 46 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 3.46D-08 1.92D-05. 7 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 2.99D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 5.77D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.67D-15 Solved reduced A of dimension 319 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.053 1.325 120.687 0.023 0.006 53.178 276.694 4.737 277.538 0.086 0.013 79.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT525.600S Mon May 1 04:23:57 2017 -18.82108 -18.78023 -18.77636 -10.04312 -9.97689 -9.96020 -9.92931 -9.91972 -9.91630 -9.91540 -9.90808 -9.88834 -1.02336 -0.97034 -0.93736 -0.78589 -0.72188 -0.69018 -0.66350 -0.62087 -0.58864 -0.54146 -0.52802 -0.48177 -0.46457 -0.43837 -0.43549 -0.42838 -0.40711 -0.38711 -0.38680 -0.37419 -0.36566 -0.35013 -0.33233 -0.33060 -0.32453 -0.31456 -0.29837 -0.29589 -0.27043 -0.24308 -0.23208 -0.19962 -0.09003 -0.03241 0.00038 0.03161 0.07917 0.08717 0.10782 0.11183 0.12433 0.13266 0.14355 0.15226 0.16528 0.16555 0.17019 0.18358 0.18729 0.20406 0.20955 0.21692 0.23200 0.24064 0.24826 0.25076 0.26374 0.27600 0.27735 0.28851 0.30746 0.31137 0.31398 0.34640 0.35489 0.35771 0.36953 0.38717 0.38820 0.40099 0.40357 0.41903 0.42875 0.45225 0.45919 0.47137 0.49273 0.51076 0.52477 0.53409 0.55451 0.61143 0.62449 0.64090 0.68927 0.69570 0.72933 0.73508 0.74124 0.74300 0.80710 0.81403 0.83487 0.88815 0.91490 0.92209 0.94932 0.99424 1.01620 1.03556 1.03707 1.03982 1.07248 1.07678 1.09007 1.13053 1.14603 1.17765 1.19298 1.22375 1.28440 1.31993 1.43874 1.64097 1.72867 1.75094 22.25989 22.49201 22.50193 22.55704 22.59880 22.63321 22.68134 22.68359 22.77728 41.49494 41.53949 41.54371 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 O O O C C C C C C C C C H H H H H H H H H H -0.409769 -0.272711 -0.339220 0.355117 0.089692 0.026169 -0.384567 -0.335878 -0.233359 -0.776671 0.231086 -0.497378 0.236186 0.267250 0.230244 0.210800 0.243416 0.243517 0.388475 0.245789 0.245885 0.235926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.021294 -0.272711 -0.339220 0.355117 0.089692 0.026169 -0.148381 -0.068628 -0.003115 -0.078938 0.231086 0.230221 0.00000 -4.63413099e-01 7.89704134e-01 5.12963004e-03 1.58052997e+02 1.32533531e+00 1.20686682e+02 2.31828030e-02 5.72301946e-03 5.31777864e+01 -9.9609 -3.6502 -0.0006 -0.0006 0.0005 10.7756 69.1938 93.0225 104.8671 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.1766 92.9868 104.8644 133.6973 150.7284 152.0485 219.5368 276.2434 277.2042 323.5043 353.3157 427.6885 474.4394 482.4333 546.9961 548.5462 614.6010 690.0904 734.5735 754.6433 798.3033 813.5211 852.7555 858.7374 927.5235 953.2174 979.1989 1007.1392 1049.4832 1085.0028 1114.3487 1126.1018 1153.0273 1174.7926 1234.9136 1266.6650 1289.0657 1370.2914 1400.7304 1410.2067 1421.5234 1429.6954 1452.8669 1453.0039 1454.6775 1463.2068 1479.8176 1560.6700 1600.6185 1632.6491 2985.7422 3006.4320 3009.1147 3064.3577 3094.9761 3112.5798 3127.6340 3153.5568 3154.0110 3177.3976 4.0090 1.1512 1.0405 4.4193 3.9778 3.6650 3.6115 3.2394 4.4905 4.9392 5.2185 9.8276 4.1742 4.9928 3.4102 4.7625 6.6769 6.3629 5.9848 2.2992 1.8295 6.1360 5.1222 1.0889 1.3487 3.7045 1.3416 2.0242 1.5266 1.7737 1.2594 2.9392 1.5951 1.2039 3.0139 2.2276 2.8990 2.1227 1.4078 2.5634 1.6407 2.5059 1.0629 2.0572 1.0447 1.0647 1.2118 4.9810 5.3138 4.6171 1.0366 1.0637 1.0340 1.0967 1.1004 1.1048 1.0887 1.0919 1.1044 1.0978 0.0113 0.0059 0.0067 0.0465 0.0532 0.0499 0.1026 0.1456 0.2033 0.3046 0.3838 1.0591 0.5536 0.6846 0.6012 0.8443 1.4860 1.7853 1.9027 0.7715 0.6869 2.3926 2.1946 0.4731 0.6836 1.9832 0.7579 1.2097 0.9906 1.2302 0.9214 2.1960 1.2494 0.9789 2.7080 2.1058 2.8383 2.3484 1.6274 3.0036 1.9534 3.0179 1.3219 2.5589 1.3025 1.3431 1.5636 7.1480 8.0211 7.2512 5.4444 5.6645 5.5161 6.0677 6.2104 6.3065 6.2749 6.3981 6.4727 6.5303 2.4551 0.6269 0.3624 2.1991 1.5572 1.9103 5.5686 5.7204 1.0382 2.0558 25.7543 4.6509 5.2948 0.6910 0.5501 12.9632 7.4290 1.5417 0.1100 48.8976 33.7208 12.0255 4.9400 127.1476 0.5018 24.3131 0.2004 24.0380 8.0670 39.8447 0.0602 148.9870 110.7955 15.5895 4.8250 67.4678 333.2802 121.8757 52.6394 100.7840 59.0264 84.0351 13.6368 4.7899 13.8915 12.1591 27.8247 58.3779 21.5959 124.4733 34.3289 335.7342 0.8443 15.4142 17.3796 23.7884 11.6771 10.7624 16.3187 10.2152 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 0.19 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 0.08 0.00 0.00 -0.24 0.00 0.00 0.10 0.00 0.00 -0.28 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 0.11 0.00 0.00 -0.32 0.10 -0.05 -0.27 -0.10 0.05 -0.27 0.00 0.00 0.17 -0.14 0.04 -0.27 0.14 -0.04 -0.27 0.00 0.00 -0.42 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.13 0.08 0.09 0.08 -0.08 -0.09 0.08 0.00 0.00 0.01 0.10 -0.47 -0.35 -0.10 0.47 -0.35 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.53 0.30 0.37 0.30 -0.30 -0.37 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