Gaussian 09 GINC-KIMIK2023 CBGUSER 000064018 EM64L-G09RevD.01 31-May-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 164.11979999999994 0 1 AuxInfo=1/0/N:11,9,12,13,8,10,6,4,5,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s3s4;s2s3;s1s2s4;s4;s2;s5;s6;s8;s10s12;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7669.inp" -scrdir="/scratch/" chk=000064018.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 000064018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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 1 2 2 2 3 3 4 4 4 5 6 8 8 9 9 9 10 10 11 11 11 12 12 13 7 6 7 9 5 6 5 7 8 10 11 12 14 15 16 17 13 18 19 20 21 13 22 23 1.2278 1.3935 1.4034 1.4622 1.4009 1.2964 1.3971 1.4785 1.3995 1.3996 1.5104 1.3942 1.0863 1.0928 1.0939 1.0938 1.3958 1.0874 1.0932 1.0932 1.0941 1.3932 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 5 7 3 3 4 2 2 3 1 1 2 4 4 12 2 2 2 15 15 16 5 5 13 6 6 6 19 19 20 8 8 13 10 10 12 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 9 9 6 7 8 8 4 10 10 3 11 11 2 4 4 12 14 14 15 16 17 16 17 17 13 18 18 19 20 21 20 21 21 13 22 22 12 23 23 121.3179 120.8723 117.8098 118.3909 118.6767 120.7777 120.5456 122.1769 118.9469 118.8762 124.2154 118.1181 117.6664 125.5818 119.1961 115.2221 119.7069 121.3917 118.9014 112.0964 109.0503 109.0766 108.8172 108.8242 108.9257 120.5892 120.2174 119.1934 110.0715 110.0956 110.3873 109.2788 108.4844 108.4822 120.0148 119.9944 119.9907 120.0351 119.9591 120.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 6 6 9 9 6 6 6 7 7 7 6 6 5 5 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 2 2 2 3 3 3 4 4 14 14 5 5 18 18 8 8 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 11 3 11 1 4 1 4 15 16 17 15 16 17 4 10 2 11 3 10 3 10 1 2 1 2 12 14 12 14 13 18 13 18 19 20 21 19 20 21 13 22 13 22 12 23 12 23 10 23 10 23 -0.0603 179.9944 -179.987 0.0677 -179.8273 0.0869 0.1015 -179.9842 -179.8281 59.6093 -59.2389 0.2427 -120.3199 120.8319 -0.0141 179.9916 0.0193 179.9648 0.0466 -179.9591 -179.98 0.0143 179.8398 -0.0803 -0.1337 179.9462 0.0001 179.9953 179.973 -0.0318 179.9847 -0.0101 -0.0098 179.9954 60.4265 -60.103 -179.8445 -119.5224 119.9481 0.2065 -0.0193 -179.9961 179.9854 0.0085 -0.0092 179.9997 179.9856 -0.0054 0.0238 -179.9851 -179.9993 -0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4598 LenP2D= 16174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.70D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00628 0.00869 0.01289 0.01367 0.01480 0.01570 0.01778 0.01882 0.02034 0.02119 0.02122 0.02131 0.02160 0.02162 0.02173 0.02358 0.07002 0.07389 0.07453 0.07800 0.13312 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16142 0.16312 0.21807 0.22145 0.23145 0.24598 0.25000 0.25000 0.25059 0.25385 0.27274 0.31484 0.33855 0.34370 0.34377 0.34442 0.34492 0.34622 0.34971 0.35167 0.35265 0.35280 0.35458 0.37047 0.39832 0.40934 0.42138 0.45269 0.45860 0.46008 0.46584 0.47255 0.48056 0.64896 0.90298 RFO step: Lambda=-8.46299539D-06. 1 2 3 0.00160400 0.00000150 0.00000000 0.00000107 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.39836 2.66923 2.71595 2.79800 2.65950 2.50594 2.70552 2.78139 2.68216 2.68793 2.85378 2.65453 2.06914 2.08103 2.08516 2.08505 2.65481 2.06745 2.08966 2.08959 2.07724 2.69136 2.06964 2.07087 2.12867 2.11532 2.03919 2.06473 2.08956 2.10008 2.09355 2.13005 2.07309 2.08004 2.15716 2.05670 2.06932 2.10713 2.17985 1.99620 2.09243 2.06318 2.12758 1.86528 1.93589 1.93577 1.90891 1.90943 1.90794 2.09445 2.06035 2.12838 1.95303 1.95327 1.88076 1.87341 1.90108 1.90140 2.09358 2.09663 2.09298 2.10579 2.08888 2.08852 -0.00036 3.14155 3.14151 0.00024 3.14093 0.00072 -0.00093 -3.14113 -3.13834 1.06537 -1.05832 0.00351 -2.07596 2.08354 0.00022 -3.14131 -0.00014 3.14113 0.00020 -3.14147 -3.14150 0.00003 -3.14077 -0.00063 0.00092 3.14106 -0.00002 -3.14153 3.14148 -0.00004 3.14150 -0.00005 -0.00003 -3.14158 1.05430 -1.04928 -3.13935 -2.08699 2.09262 0.00255 0.00000 3.14157 3.14152 -0.00010 0.00001 -3.14157 3.14157 -0.00002 0.00000 3.14158 -3.14157 0.00001 -0.00082 -0.00166 0.00065 0.00000 -0.00036 0.00054 -0.00027 0.00022 0.00027 0.00032 0.00014 -0.00037 -0.00006 -0.00036 -0.00005 -0.00005 -0.00041 0.00002 -0.00003 -0.00003 -0.00022 0.00029 -0.00009 -0.00010 0.00003 -0.00034 0.00031 0.00009 -0.00015 -0.00010 0.00024 -0.00002 -0.00002 0.00004 0.00010 -0.00013 0.00003 0.00015 -0.00011 -0.00005 0.00002 0.00002 -0.00004 0.00016 -0.00001 -0.00001 -0.00004 -0.00006 -0.00004 0.00004 0.00005 -0.00008 -0.00006 -0.00005 0.00015 0.00005 -0.00005 -0.00005 0.00009 0.00001 -0.00010 -0.00009 0.00007 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00009 -0.00010 0.00014 0.00003 -0.00010 0.00011 -0.00002 -0.00036 0.00009 0.00005 -0.00007 -0.00013 -0.00001 0.00004 -0.00004 -0.00004 -0.00013 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00015 -0.00012 -0.00005 -0.00002 -0.00004 0.00005 0.00008 -0.00002 -0.00006 -0.00004 0.00013 -0.00009 -0.00028 0.00023 0.00006 0.00005 -0.00023 0.00018 0.00000 -0.00007 -0.00007 0.00003 0.00003 0.00009 0.00006 -0.00018 0.00013 0.00003 0.00002 0.00006 -0.00009 -0.00001 -0.00001 -0.00002 0.00009 -0.00006 0.00001 0.00005 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 -0.00001 -0.00005 0.00004 -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 -0.00059 -0.00376 0.00192 0.00010 -0.00098 0.00104 -0.00045 -0.00009 0.00083 0.00087 0.00026 -0.00102 -0.00015 -0.00095 -0.00017 -0.00017 -0.00109 0.00006 -0.00007 -0.00005 -0.00061 0.00069 -0.00026 -0.00027 0.00002 -0.00118 0.00117 0.00015 -0.00044 -0.00047 0.00091 0.00015 -0.00021 0.00006 0.00019 -0.00028 0.00009 0.00007 0.00000 -0.00007 0.00020 -0.00040 0.00019 0.00089 -0.00020 -0.00022 -0.00002 -0.00014 -0.00027 0.00029 -0.00013 -0.00015 -0.00027 -0.00027 0.00100 0.00000 -0.00023 -0.00026 0.00030 0.00034 -0.00063 -0.00038 0.00047 -0.00010 0.00080 0.00040 0.00064 0.00024 0.00241 -0.00172 0.00256 -0.00157 -0.00002 -0.00042 0.00022 -0.00017 -0.00057 0.00007 -0.00038 -0.00063 0.00033 0.00073 -0.00066 -0.00040 -0.00043 -0.00018 -0.00270 0.00163 -0.00293 0.00141 0.00018 -0.00006 0.00041 0.00017 0.00032 0.00022 0.00007 -0.00003 -0.00015 0.00022 0.00005 -0.00052 -0.00015 -0.00032 -0.00008 -0.00008 0.00017 0.00016 0.00003 -0.00003 0.00013 0.00007 -0.00003 0.00003 -0.00002 0.00004 -0.00049 -0.00386 0.00206 0.00013 -0.00108 0.00115 -0.00047 -0.00045 0.00093 0.00093 0.00020 -0.00114 -0.00015 -0.00091 -0.00020 -0.00021 -0.00122 0.00006 -0.00008 -0.00007 -0.00062 0.00068 -0.00029 -0.00027 0.00000 -0.00104 0.00104 0.00009 -0.00046 -0.00050 0.00096 0.00024 -0.00023 0.00000 0.00015 -0.00015 0.00000 -0.00021 0.00022 -0.00001 0.00025 -0.00063 0.00037 0.00089 -0.00028 -0.00029 0.00000 -0.00012 -0.00018 0.00034 -0.00032 -0.00003 -0.00024 -0.00024 0.00106 -0.00009 -0.00024 -0.00027 0.00027 0.00043 -0.00070 -0.00036 0.00052 -0.00015 0.00079 0.00040 0.00063 0.00024 0.00236 -0.00172 0.00252 -0.00156 -0.00002 -0.00041 0.00021 -0.00018 -0.00057 0.00005 -0.00038 -0.00063 0.00033 0.00072 -0.00066 -0.00041 -0.00043 -0.00018 -0.00265 0.00163 -0.00288 0.00140 0.00018 -0.00006 0.00041 0.00017 0.00032 0.00022 0.00007 -0.00002 -0.00020 0.00025 0.00004 -0.00057 -0.00012 -0.00033 -0.00008 -0.00008 0.00017 0.00016 0.00003 -0.00003 0.00013 0.00007 -0.00003 0.00003 -0.00002 0.00003 2.39786 2.66537 2.71801 2.79813 2.65842 2.50710 2.70505 2.78094 2.68308 2.68886 2.85398 2.65339 2.06898 2.08012 2.08496 2.08484 2.65359 2.06750 2.08958 2.08952 2.07662 2.69204 2.06935 2.07060 2.12866 2.11428 2.04024 2.06483 2.08910 2.09958 2.09451 2.13029 2.07286 2.08004 2.15731 2.05655 2.06932 2.10692 2.18008 1.99619 2.09269 2.06255 2.12795 1.86617 1.93561 1.93547 1.90891 1.90931 1.90776 2.09479 2.06004 2.12835 1.95280 1.95303 1.88182 1.87332 1.90084 1.90114 2.09385 2.09706 2.09228 2.10543 2.08940 2.08836 0.00043 -3.14123 -3.14105 0.00048 -3.13990 -0.00099 0.00159 3.14049 -3.13837 1.06496 -1.05811 0.00333 -2.07653 2.08359 -0.00016 3.14125 0.00019 -3.14134 -0.00046 3.14131 3.14126 -0.00015 3.13977 0.00099 -0.00196 -3.14073 0.00016 -3.14159 -3.14130 0.00014 -3.14137 0.00017 0.00005 3.14158 1.05410 -1.04903 -3.13931 -2.08756 2.09250 0.00222 -0.00007 3.14150 -3.14150 0.00006 0.00004 3.14158 -3.14149 0.00005 -0.00003 -3.14157 3.14159 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001657 0.000221 0.006366 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.794666e-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 R23 R24 1 2 2 2 3 3 4 4 4 5 6 8 8 9 9 9 10 10 11 11 11 12 12 13 7 6 7 9 5 6 5 7 8 10 11 12 14 15 16 17 13 18 19 20 21 13 22 23 1.2692 1.4125 1.4372 1.4806 1.4073 1.3261 1.4317 1.4718 1.4193 1.4224 1.5102 1.4047 1.0949 1.1012 1.1034 1.1034 1.4049 1.094 1.1058 1.1058 1.0992 1.4242 1.0952 1.0959 -DE/DX = -0.0008|-DE/DX = -0.0017|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 6 7 5 5 5 7 3 3 4 2 2 3 1 1 2 4 4 12 2 2 2 15 15 16 5 5 13 6 6 6 19 19 20 8 8 13 10 10 12 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 9 9 6 7 8 8 4 10 10 3 11 11 2 4 4 12 14 14 15 16 17 16 17 17 13 18 18 19 20 21 20 21 21 13 22 22 12 23 23 121.9637 121.1991 116.8372 118.3005 119.723 120.3256 119.9514 122.0427 118.7796 119.1777 123.5963 117.8403 118.5634 120.7298 124.8964 114.3738 119.8876 118.2113 121.9011 106.8728 110.9183 110.9112 109.3725 109.4021 109.317 120.0032 118.0496 121.9473 111.9006 111.914 107.7596 107.3384 108.9237 108.9423 119.9531 120.1281 119.9188 120.6529 119.684 119.6631 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 7 7 9 9 6 6 9 9 6 6 6 7 7 7 6 6 5 5 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 2 2 2 3 3 3 4 4 14 14 5 5 18 18 8 8 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 11 3 11 1 4 1 4 15 16 17 15 16 17 4 10 2 11 3 10 3 10 1 2 1 2 12 14 12 14 13 18 13 18 19 20 21 19 20 21 13 22 13 22 12 23 12 23 10 23 10 -0.0207 -180.0022 -180.0048 0.0137 -180.0382 0.0415 -0.0534 180.0262 -179.8138 61.0412 -60.6371 0.2013 -118.9437 119.378 0.0124 180.0164 -0.0081 -180.0266 0.0112 180.0072 180.0055 0.0015 180.0471 -0.0364 0.0527 -180.0308 -0.001 -179.9964 -180.0066 -0.0021 -180.0053 -0.0031 -0.0015 180.0007 60.407 -60.1192 -179.8716 -119.5756 119.8982 0.1459 0.0003 179.999 -180.0044 -0.0058 0.0008 180.0012 -180.0015 -0.0011 -0.0002 -180.0006 180.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13244 0.85925 0.96883 0.84428 1.31699 1.05737 1.03522 0.44692 0.20411 0.37390 1.15919 0.83098 0.82961 0.69297 0.98110 0.98549 1.13479 0.09647 0.03023 0.42705 1.15967 0.83032 0.88446 0.72203 0.92551 1.15037 0.88894 -0.13272 0.30297 0.29030 1.17425 0.81379 0.75330 0.43764 0.91621 0.92721 0.80906 -0.01608 -0.16171 0.23604 1.17431 0.81383 0.76555 0.34853 0.90126 0.92360 0.79005 -0.03142 0.02308 0.21659 1.17440 0.81419 0.77894 0.27510 0.94318 0.83064 0.78195 -0.00052 0.09714 0.19092 1.17440 0.81389 0.78757 0.18484 0.89846 0.87979 0.76267 0.10988 0.06732 0.16628 1.17436 0.81399 0.75513 0.54661 0.91879 0.96793 0.74095 0.01941 0.17594 0.21531 1.17418 0.81433 0.73464 0.70470 0.79236 0.96533 0.96008 0.09237 0.19884 0.19406 1.17435 0.81399 0.75522 0.53385 0.92045 0.95494 0.75547 0.02912 0.20113 0.22732 1.17415 0.81426 0.72803 0.70233 0.89434 0.93112 0.92946 0.15860 0.23325 0.18613 1.17437 0.81410 0.75520 0.52258 0.94427 0.92848 0.75708 0.10669 -0.00340 0.24240 1.17439 0.81410 0.75873 0.50880 0.94530 0.93087 0.74513 0.11664 -0.02132 0.23936 0.51399 0.21211 0.50490 0.20864 0.51492 0.24869 0.51497 0.24876 0.51632 0.22226 0.51178 0.25935 0.51183 0.25946 0.50757 0.21421 0.51994 0.24246 0.51989 0.24218 -1.8232 -1.4695 -0.0057 2.3417 -54.2554 -83.9755 -77.4252 1.6238 0.0073 -0.0163 17.6299 -12.0901 -5.5398 1.6238 0.0073 -0.0163 8.3356 -17.3438 0.0099 17.4266 0.0230 -0.0125 -4.9657 2.5362 -0.0429 -0.0074 -1843.1158 -964.5818 -92.2744 -21.9640 0.0211 7.4664 -0.1767 -0.0056 0.0561 -445.2925 -375.8285 -174.2797 -0.0242 0.0493 -1.3323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,9,12,13,8,10,6,4,5,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s3s4;s2s3;s1s2s4;s4;s2;s5;s6;s8;s10s12;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353827 0.000000 4.176883 2.413826 0.000000 2.431963 2.444976 2.483624 0.000000 3.697711 2.775597 1.407345 1.431698 0.000000 3.642735 1.412495 1.326088 2.796006 2.347063 0.000000 1.269156 1.437218 2.909370 1.471849 2.511110 2.492006 0.000000 2.912679 3.760170 3.772020 1.419337 2.473117 4.214328 2.503365 0.000000 2.763795 1.480640 3.756205 3.800807 4.256057 2.520750 2.485818 4.985994 0.000000 4.889379 4.197894 2.435428 2.461414 1.422391 3.637540 3.808067 2.841833 5.678216 0.000000 4.856832 2.503610 2.440102 4.305946 3.735622 1.510158 3.848718 5.724470 2.885565 4.874774 0.000000 4.315335 4.888396 4.249330 2.444329 2.842248 5.031380 3.789740 1.404719 6.226828 2.458087 6.507217 0.000000 5.129091 5.058612 3.722470 2.823070 2.448532 4.795130 4.294917 2.449362 6.512227 1.404866 6.145530 1.424207 0.000000 2.583856 4.105749 4.644037 2.163960 3.452191 4.854945 2.689757 1.094940 5.097843 3.936394 6.341629 2.190375 3.455564 0.000000 2.194739 2.086030 4.499599 3.923088 4.707450 3.395235 2.459761 4.875001 1.101232 6.107152 3.966442 6.221458 6.739877 4.747538 0.000000 3.513897 2.139267 4.105193 4.440442 4.757307 2.847626 3.217771 5.650453 1.103421 6.150894 2.859581 6.847308 7.055254 5.795207 1.798995 0.000000 3.517863 2.139134 4.103056 4.441930 4.756950 2.844794 3.220370 5.652819 1.103363 6.150400 2.853724 6.849051 7.055779 5.798613 1.799276 1.800115 0.000000 5.830970 4.802324 2.628102 3.442543 2.164177 3.948811 4.672827 3.935621 6.253722 1.094047 4.932505 3.461386 2.190239 5.029940 6.822199 6.640771 6.639347 0.000000 5.072616 2.831097 3.182028 4.822297 4.390837 2.179252 4.199710 6.220018 2.856411 5.560256 1.105802 7.075672 6.789840 6.754146 3.916851 3.002844 2.402110 5.650043 0.000000 5.070870 2.829308 3.183976 4.822758 4.392548 2.179387 4.198453 6.220656 2.852429 5.562857 1.105761 7.077209 6.792215 6.754097 3.914660 2.404030 2.991114 5.653308 1.781658 0.000000 5.727283 3.397999 2.482291 4.770728 3.888418 2.121687 4.611790 6.153396 3.968921 4.773659 1.099226 6.730591 6.138776 6.904084 5.036185 3.917353 3.912813 4.586106 1.794299 1.794473 0.000000 4.992520 5.873877 5.344391 3.439120 3.937412 6.106075 4.672928 2.171896 7.150482 3.445958 7.590762 1.095207 2.187193 2.533131 7.035402 7.786410 7.788606 4.365261 8.140995 8.142503 7.825787 0.000000 6.205151 6.124934 4.601069 3.918912 3.440703 5.763048 5.390761 3.438573 7.587953 2.167799 7.041139 2.184966 1.095857 4.361559 7.834797 8.109581 8.109901 2.526566 7.701900 7.704695 6.916341 2.512806 0.000000 1.4895196 0.6685261 0.4641679 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4588 LenP2D= 16096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.17D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.788461453057 -570.637848888364 0.150612564693 -570.990759030252 -0.352910141889 -571.043563463678 -0.052804433426 -571.058881673440 -0.015318209762 -571.065239953154 -0.006358279713 -571.065832378351 -0.000592425197 -571.065860294133 -0.000027915783 -571.065867684957 -0.000007390824 -571.065968834122 -0.000101149164 -571.065968975497 -0.000000141375 -571.065969066132 -0.000000090635 -571.065969162172 -0.000000096040 -571.065969184279 -0.000000022107 -571.065969185179 -0.000000000900 -571.065969185246 -0.000000000067 -571.065969185242 0.000000000005 -571.065969185255 -0.000000000014 -571.065969185 18 5.690826849412e+02 -2.851538163716e+03 9.507781494032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.17313434e-01 -5.78143494e-01 -2.23562029e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.021444932 0.058144344 -0.000007667 -0.005016179 0.010109870 -0.000071557 0.021745569 -0.015210964 0.000068199 -0.015795135 0.008471551 -0.000049014 -0.000867231 -0.016323968 -0.000025495 -0.022190965 -0.010860549 -0.000093273 0.035250251 -0.033956751 0.000093390 0.008068822 0.009414633 -0.000022411 -0.008811331 -0.003723168 0.000087143 0.012763390 -0.015028978 0.000010080 0.003503988 0.004006300 0.000049459 0.005618584 0.014505836 0.000020446 0.002385903 -0.014326252 -0.000004919 -0.005953455 0.005122785 0.000006176 0.007369995 0.003531916 -0.000005248 -0.005982425 0.000372901 0.004634944 -0.005954875 0.000283525 -0.004635648 -0.004092558 -0.004830335 0.000005658 -0.007810790 0.000637185 -0.004734483 -0.007839132 0.000680490 0.004688651 0.004658940 -0.001116955 -0.000005238 0.005195876 0.003789811 -0.000011830 0.005197691 -0.003693225 0.000002636 0.058144344 0.012001075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -571.077409224076 -571.077486716632 -0.000077492556 -571.077472898912 0.000013817720 -571.077494079516 -0.000021180604 -571.077494463718 -0.000000384202 -571.077494544447 -0.000000080729 -571.077494566651 -0.000000022204 -571.077494568047 -0.000000001396 -571.077494568100 -0.000000000053 -571.077494568143 -0.000000000043 -571.077494568140 0.000000000003 -571.077494568 11 5.683052085706e+02 -2.831455546603e+03 9.412182311542e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 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 -18.742458 -14.067148 -14.000144 -10.011251 -9.996139 -9.951868 -9.939181 -9.926103 -9.919667 -9.915837 -9.915501 -9.912508 -9.912342 -0.961277 -0.907308 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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 -18.74246 -14.06715 -14.00014 -10.01125 -9.99614 -9.95187 -9.93918 -9.92610 -9.91967 -9.91584 -9.91550 -9.91251 -9.91234 -0.96128 -0.90731 -0.83987 -0.78135 -0.71585 -0.70023 -0.66201 -0.65996 -0.59123 -0.57307 -0.54793 -0.50870 -0.47932 -0.44850 -0.44089 -0.42743 -0.40578 -0.39147 -0.38632 -0.38344 -0.37534 -0.37473 -0.36271 -0.35400 -0.33150 -0.32480 -0.31913 -0.31133 -0.25684 -0.23592 -0.22114 -0.21718 -0.20513 -0.07768 -0.07022 -0.01514 0.01941 0.06511 0.07344 0.09905 0.11015 0.12126 0.12299 0.13110 0.13182 0.13250 0.14272 0.15704 0.17554 0.17807 0.18442 0.18586 0.20566 0.20833 0.22202 0.22914 0.24541 0.25541 0.26317 0.26597 0.26817 0.28566 0.29293 0.30329 0.30403 0.32208 0.32223 0.34421 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13252 0.85919 0.97156 0.86366 1.30594 1.03017 1.04124 0.45503 0.22471 0.38868 1.15927 0.83096 0.82982 0.72084 0.97034 0.97343 1.11928 0.11336 0.05922 0.42851 1.15973 0.83029 0.88553 0.74384 0.91334 1.14030 0.88557 -0.11472 0.30768 0.29944 1.17429 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12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C H H H H H H H H H H -0.272693 -0.205037 -0.050994 0.155023 0.066221 0.149133 0.164102 -0.323512 -0.619232 -0.351170 -0.752050 -0.243307 -0.204673 0.270989 0.288918 0.234187 0.234018 0.259776 0.230555 0.230445 0.273476 0.233170 0.232654 0.00000 -5.96016680e-01 -6.60967531e-01 -2.92482816e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5149 -1.6800 -0.0001 2.2622 -53.9848 -84.4371 -78.0580 2.3040 0.0010 0.0058 18.1752 -12.2771 -5.8981 2.3040 0.0010 0.0058 8.2221 -18.5365 0.0196 19.5027 -2.1483 -0.0079 -5.3115 2.6980 0.0103 -0.0178 -1860.7693 -1002.6284 -93.8254 -12.0366 -0.0411 14.8515 0.0772 -0.0323 0.1348 -460.2361 -383.9764 -180.6184 0.0659 0.0004 -0.0885 0 -571.0774946 4.288E-9 4.297E-4 13.5128031,-9.1277353,-4.3850677,1.7129514,0.0007241,0.0043432 C01 [X(C10H10N2O1)] -0.5960167 -0.6609675 -0.0000292 @ 0.000195984 -0.000804935 0.000071394 -0.000278189 -0.001870002 0.000046151 0.000762773 -0.000016134 0.000001272 -0.000030605 -0.000259364 0.000051648 -0.000555552 0.000208270 0.000005746 -0.000571066 0.001982232 -0.000003785 0.000076602 0.001132043 -0.000179722 0.000584286 -0.000079009 0.000010551 0.000082553 0.000188451 0.000009376 0.000499026 0.000158894 -0.000003098 -0.000051659 -0.000256768 0.000000368 -0.000388706 0.000556497 -0.000006079 -0.000096920 -0.000669107 0.000000635 0.000033533 -0.000059936 -0.000003115 -0.000157815 -0.000337916 -0.000006366 0.000000720 -0.000006048 -0.000058151 0.000004196 0.000004775 0.000054719 0.000064524 -0.000019286 0.000000635 0.000052096 -0.000010877 0.000000758 0.000050102 -0.000013154 0.000004897 -0.000150622 0.000184929 0.000000699 -0.000049611 -0.000089348 0.000000689 -0.000075648 0.000075795 0.000000776 164.11979999999994 AuxInfo=1/0/N:11,9,12,13,8,10,6,4,5,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s3s4;s2s3;s1s2s4;s4;s2;s5;s6;s8;s10s12;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000064018 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:11,9,12,13,8,10,6,4,5,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s3s4;s2s3;s1s2s4;s4;s2;s5;s6;s8;s10s12;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9105.inp" -scrdir="/scratch/" chk=000064018-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 000064018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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| 0.001987 0.000430 0.008318 0.002206 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.491031e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 750.8545417883 150 352 150 46 46 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 23 23 23 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 0 164.11979999999994 AuxInfo=1/0/N:11,9,12,13,8,10,6,4,5,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s3s4;s2s3;s1s2s4;s4;s2;s5;s6;s8;s10s12;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353827 0.000000 4.176883 2.413827 0.000000 2.431963 2.444976 2.483624 0.000000 3.697711 2.775598 1.407346 1.431698 0.000000 3.642736 1.412496 1.326088 2.796006 2.347064 0.000000 1.269156 1.437219 2.909371 1.471849 2.511110 2.492007 0.000000 2.912679 3.760171 3.772021 1.419337 2.473117 4.214329 2.503365 0.000000 2.763795 1.480640 3.756205 3.800807 4.256058 2.520751 2.485819 4.985994 0.000000 4.889379 4.197895 2.435429 2.461415 1.422392 3.637541 3.808068 2.841834 5.678217 0.000000 4.856832 2.503610 2.440101 4.305946 3.735622 1.510157 3.848719 5.724470 2.885566 4.874775 0.000000 4.315334 4.888396 4.249330 2.444329 2.842248 5.031380 3.789740 1.404719 6.226828 2.458087 6.507217 0.000000 5.129092 5.058613 3.722470 2.823071 2.448531 4.795131 4.294917 2.449363 6.512228 1.404866 6.145530 1.424208 0.000000 2.583856 4.105750 4.644037 2.163960 3.452191 4.854945 2.689756 1.094939 5.097843 3.936394 6.341629 2.190375 3.455564 0.000000 2.194739 2.086030 4.499599 3.923088 4.707450 3.395235 2.459761 4.875001 1.101232 6.107152 3.966442 6.221458 6.739878 4.747538 0.000000 3.513898 2.139267 4.105193 4.440442 4.757308 2.847626 3.217772 5.650454 1.103421 6.150895 2.859581 6.847308 7.055255 5.795207 1.798996 0.000000 3.517863 2.139133 4.103056 4.441930 4.756950 2.844794 3.220371 5.652818 1.103362 6.150401 2.853724 6.849050 7.055779 5.798612 1.799276 1.800114 0.000000 5.830970 4.802323 2.628102 3.442543 2.164176 3.948810 4.672827 3.935621 6.253722 1.094046 4.932504 3.461386 2.190239 5.029939 6.822199 6.640771 6.639346 0.000000 5.072616 2.831096 3.182028 4.822297 4.390837 2.179252 4.199711 6.220018 2.856411 5.560256 1.105802 7.075672 6.789840 6.754145 3.916851 3.002844 2.402110 5.650043 0.000000 5.070870 2.829308 3.183976 4.822758 4.392548 2.179387 4.198453 6.220656 2.852429 5.562858 1.105762 7.077209 6.792216 6.754097 3.914660 2.404029 2.991113 5.653308 1.781658 0.000000 5.727284 3.398000 2.482291 4.770728 3.888419 2.121687 4.611791 6.153397 3.968922 4.773659 1.099226 6.730591 6.138776 6.904084 5.036186 3.917353 3.912813 4.586106 1.794300 1.794474 0.000000 4.992520 5.873878 5.344392 3.439121 3.937412 6.106076 4.672928 2.171896 7.150483 3.445958 7.590762 1.095208 2.187194 2.533131 7.035403 7.786411 7.788606 4.365261 8.140996 8.142504 7.825787 0.000000 6.205152 6.124935 4.601070 3.918912 3.440703 5.763049 5.390761 3.438574 7.587953 2.167799 7.041139 2.184966 1.095857 4.361558 7.834797 8.109581 8.109901 2.526566 7.701900 7.704695 6.916341 2.512806 0.000000 C10H10N2O 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 0 164.11979999999994 AuxInfo=1/0/N:11,9,12,13,8,10,6,4,5,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s3s4;s2s3;s1s2s4;s4;s2;s5;s6;s8;s10s12;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4895191 0.6685260 0.4641678 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= 4851 NPrTT= 25056 LenC2= 4588 LenP2D= 16096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.17D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.809816618986 -570.595706053972 0.214110565013 -570.996662703539 -0.400956649567 -571.049425536097 -0.052762832558 -571.066382799411 -0.016957263314 -571.076512953991 -0.010130154580 -571.077339676181 -0.000826722190 -571.077387015271 -0.000047339090 -571.077398544452 -0.000011529182 -571.077493570020 -0.000095025568 -571.077493523456 0.000000046564 -571.077493798114 -0.000000274658 -571.077493868665 -0.000000070551 -571.077493908537 -0.000000039872 -571.077493909857 -0.000000001319 -571.077493909959 -0.000000000102 -571.077493909976 -0.000000000018 -571.077493909972 0.000000000005 -571.077493910 18 5.683052067970e+02 -2.831455402009e+03 9.412181595133e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861779. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.64D-15 1.39D-09 XBig12= 4.45D+02 1.49D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.64D-15 1.39D-09 XBig12= 1.52D+02 1.77D+00. 69 vectors produced by pass 2 Test12= 6.64D-15 1.39D-09 XBig12= 6.61D-01 9.30D-02. 69 vectors produced by pass 3 Test12= 6.64D-15 1.39D-09 XBig12= 3.74D-04 2.66D-03. 48 vectors produced by pass 4 Test12= 6.64D-15 1.39D-09 XBig12= 4.72D-08 3.61D-05. 9 vectors produced by pass 5 Test12= 6.64D-15 1.39D-09 XBig12= 2.94D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.39D-09 XBig12= 8.11D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 335 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.683 0.940 133.124 -0.008 -0.007 57.950 354.879 13.563 312.263 -0.019 0.006 90.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT932.800S 2017-05-31T23:21:02.000+02:00 -18.74246 -14.06715 -14.00014 -10.01125 -9.99614 -9.95187 -9.93918 -9.92610 -9.91967 -9.91584 -9.91550 -9.91251 -9.91234 -0.96128 -0.90731 -0.83987 -0.78135 -0.71585 -0.70023 -0.66201 -0.65996 -0.59123 -0.57307 -0.54793 -0.50870 -0.47932 -0.44850 -0.44089 -0.42743 -0.40578 -0.39147 -0.38632 -0.38344 -0.37534 -0.37473 -0.36271 -0.35400 -0.33150 -0.32480 -0.31913 -0.31133 -0.25684 -0.23592 -0.22114 -0.21718 -0.20513 -0.07768 -0.07022 -0.01515 0.01941 0.06511 0.07344 0.09905 0.11015 0.12126 0.12299 0.13110 0.13182 0.13250 0.14272 0.15704 0.17554 0.17807 0.18443 0.18586 0.20566 0.20833 0.22202 0.22914 0.24541 0.25541 0.26317 0.26597 0.26817 0.28566 0.29293 0.30329 0.30403 0.32208 0.32223 0.34421 0.34563 0.35730 0.36135 0.36710 0.37982 0.38491 0.38844 0.39700 0.41345 0.43042 0.44170 0.44468 0.45452 0.47327 0.48694 0.51248 0.52252 0.53032 0.57593 0.59901 0.60866 0.61356 0.62272 0.66538 0.67865 0.69438 0.71759 0.72328 0.78821 0.80467 0.81769 0.85939 0.87430 0.88631 0.92020 0.93868 0.94388 0.97795 0.99181 0.99828 1.02570 1.03715 1.07645 1.11844 1.14062 1.14133 1.15424 1.16435 1.18521 1.21217 1.29246 1.32074 1.42636 1.43815 1.47655 1.69955 22.29296 22.43374 22.49829 22.54801 22.56989 22.59117 22.62338 22.67224 22.68311 22.77095 31.47949 31.54976 41.56181 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 O N N C C C C C C C C C C H H H H H H H H H H -0.272694 -0.205034 -0.050995 0.155021 0.066223 0.149125 0.164107 -0.323513 -0.619230 -0.351169 -0.752050 -0.243305 -0.204674 0.270990 0.288917 0.234186 0.234017 0.259777 0.230556 0.230445 0.273476 0.233170 0.232655 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.272694 -0.205034 -0.050995 0.155021 0.066223 0.149125 0.164107 -0.052523 0.137891 -0.091393 -0.017574 -0.010135 0.027980 0.00000 5.97750561e-01 -6.59403845e-01 1.71990348e-04 1.87682949e+02 9.40194130e-01 1.33123769e+02 -8.39858002e-03 -7.06835179e-03 5.79495807e+01 -6.2147 -0.0008 -0.0005 0.0007 11.7533 13.7744 83.7133 89.6814 103.1085 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 83.4751 89.6369 103.0945 157.7474 219.7478 257.5120 278.4478 303.1519 330.5330 378.0858 427.8992 441.5620 449.6295 521.8792 542.9421 593.8494 631.3545 648.3959 678.4689 688.1023 784.5211 795.9692 849.3192 877.7104 897.6820 980.6208 981.9162 1003.3312 1012.2336 1031.5226 1047.1261 1097.5751 1118.9607 1137.7632 1163.3065 1194.1279 1230.2309 1250.6599 1289.0724 1322.9272 1392.0696 1398.2126 1424.1626 1443.6526 1455.2365 1458.3750 1467.3144 1474.4575 1498.9522 1563.4129 1564.3100 1610.4834 1620.3897 2988.5401 2997.2796 3065.8187 3090.3900 3114.8413 3132.9016 3133.5406 3148.5417 3164.2364 3173.2478 1.1238 3.1841 3.2512 4.3306 1.1397 4.0862 4.1829 3.9975 2.8967 4.2181 5.9713 3.3657 6.0171 3.4226 7.9631 4.5530 3.9541 5.6817 6.2237 4.2469 1.5271 3.3765 5.0822 4.1404 1.5126 1.3727 3.7977 1.3301 1.8762 1.7967 1.5445 2.0736 1.3154 2.5108 1.1745 2.3539 2.4729 4.0195 1.9407 3.3197 7.1942 1.2996 1.2742 1.2315 2.3625 2.3934 1.0463 1.0913 1.0453 6.9072 6.6474 9.4156 7.2003 1.0391 1.0331 1.0973 1.1026 1.1005 1.0863 1.0977 1.0901 1.0955 1.0996 0.0046 0.0151 0.0204 0.0635 0.0324 0.1597 0.1911 0.2165 0.1865 0.3553 0.6442 0.3866 0.7167 0.5492 1.3831 0.9460 0.9286 1.4074 1.6880 1.1847 0.5538 1.2604 2.1599 1.8793 0.7182 0.7777 2.1573 0.7889 1.1327 1.1264 0.9978 1.4718 0.9704 1.9150 0.9365 1.9776 2.2051 3.7043 1.9000 3.4231 8.2140 1.4969 1.5227 1.5122 2.9478 2.9992 1.3273 1.3978 1.3838 9.9472 9.5840 14.3883 11.1388 5.4678 5.4683 6.0765 6.2041 6.2907 6.2817 6.3503 6.3672 6.4624 6.5235 2.0376 5.6843 3.5402 0.0521 0.0611 3.1655 0.0005 1.8690 0.0796 9.4240 3.6497 1.2252 0.1562 2.5416 2.0769 3.6322 3.2130 9.8844 2.2525 20.3669 79.9504 1.5861 4.2741 1.5827 0.7501 3.3987 23.8801 0.0404 16.8903 6.2201 3.5985 4.6485 0.0175 42.2978 0.3925 0.2411 6.3158 16.6366 5.8093 54.3418 28.7523 28.0494 74.7931 25.3681 35.1507 17.3906 6.6677 25.7903 37.2380 3.4294 212.5569 315.1985 24.8326 9.5884 55.8141 13.6274 22.9762 0.8729 5.7418 5.1513 8.1477 11.5183 20.3566 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.46 0.15 -0.36 0.18 -0.15 0.36 0.18 0.00 0.00 0.01 0.20 0.24 -0.24 -0.20 -0.24 -0.24 0.00 0.00 0.30 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.31 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 -0.15 -0.24 0.10 -0.50 0.24 -0.10 -0.50 0.00 0.00 -0.10 -0.07 -0.02 0.17 0.07 0.02 0.17 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 -0.23 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.19 0.00 0.00 0.02 0.00 0.00 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