Gaussian 09 GINC-KIMIK2034 CBGUSER 000201284 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:11,10,12,9,8,7,13,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;s3;;s1s3s5;s4s5;s5;s8;s7;s8;s3;s1s2s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25792.inp" -scrdir="/scratch/" chk=000201284.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 1 2 3 3 3 4 5 5 5 7 8 8 9 9 10 10 10 11 11 11 12 12 12 6 13 13 4 6 12 7 6 7 8 10 9 11 13 14 15 16 17 18 19 20 21 22 23 1.3307 1.5103 1.1944 1.386 1.38 1.4679 1.3599 1.4284 1.4438 1.4209 1.4762 1.375 1.4866 1.4285 1.092 1.1005 1.104 1.1005 1.1019 1.0995 1.1019 1.1069 1.1065 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 4 4 6 3 6 6 7 1 1 3 4 4 5 5 5 9 8 8 13 7 7 7 15 15 16 8 8 8 18 18 19 3 3 3 21 21 22 1 1 2 1 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 6 12 12 7 7 8 8 3 5 5 5 10 10 9 11 11 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 9 9 115.9198 110.1752 121.3617 128.4631 107.4671 104.4411 117.9008 137.658 125.1752 126.9357 107.8891 110.0275 122.2494 127.723 117.7669 120.3274 121.9056 124.9951 120.9726 114.0324 111.2773 111.852 111.2752 107.1292 107.9507 107.1296 111.1458 113.1879 111.1475 107.1268 106.7775 107.1267 110.5365 109.9346 110.5399 108.9699 107.8425 108.965 108.3787 116.4816 135.1397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 12 4 4 12 12 4 4 4 6 6 6 3 3 7 7 8 8 6 6 8 8 6 6 7 7 4 4 4 5 5 5 5 5 11 11 5 5 5 9 9 9 8 8 14 14 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 6 6 13 13 4 4 6 6 6 6 12 12 12 12 12 12 7 7 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 13 13 13 13 3 5 2 9 7 7 1 5 1 5 21 22 23 21 22 23 5 10 1 3 1 3 4 10 4 10 9 11 9 11 15 16 17 15 16 17 13 14 13 14 18 19 20 18 19 20 1 2 1 2 179.9841 -0.0104 179.9833 0.0102 0.0034 179.9833 -179.9982 -0.0029 0.0238 -179.9809 59.3959 179.7352 -59.9294 -120.6282 -0.2889 120.0465 -0.0026 -179.999 179.9964 0.0012 0.0075 -179.9877 0.0008 179.997 179.9863 -0.0175 -0.0043 179.9966 -179.9883 0.0125 -119.79 -0.0073 119.7744 60.2143 179.9969 -60.2214 0.0056 -179.9982 -179.9952 0.0009 -59.4054 179.9856 59.3755 120.5955 -0.0135 -120.6236 -0.0085 -179.9724 179.9951 0.0313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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= 4582 LenP2D= 16055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.67D-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 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00793 0.00943 0.01081 0.01190 0.01302 0.01400 0.01454 0.01610 0.01752 0.01788 0.01879 0.01952 0.02072 0.02169 0.07264 0.07331 0.07409 0.07460 0.07570 0.07625 0.12613 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16030 0.16081 0.16228 0.17746 0.23671 0.25000 0.25000 0.25000 0.25000 0.25198 0.27998 0.29789 0.31714 0.32928 0.32976 0.32984 0.33245 0.33470 0.33489 0.33622 0.33638 0.33746 0.34244 0.34627 0.35315 0.36248 0.36616 0.38713 0.41845 0.42186 0.44065 0.46590 0.48691 0.52034 0.58007 1.04458 RFO step: Lambda=-2.00273443D-05. 1 2 3 0.00154341 0.00000336 0.00000000 0.00000364 0.00000165 0.00000165 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 A41 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 2.56847 2.89650 2.34261 2.67444 2.58231 2.76049 2.57854 2.67987 2.73277 2.71841 2.84105 2.63782 2.85862 2.73913 2.06696 2.08928 2.08283 2.08929 2.09002 2.08222 2.09001 2.08328 2.08066 2.08337 2.03674 1.93205 2.10383 2.24731 1.84130 1.82199 2.05758 2.40362 2.17131 2.21878 1.89309 1.93635 2.08052 2.26632 2.05654 2.11982 2.10683 2.19279 2.09806 1.99234 1.94784 1.90677 1.94783 1.89104 1.87759 1.89103 1.93412 1.94374 1.93414 1.89168 1.86598 1.89170 1.92144 1.89189 1.92189 1.91263 1.90353 1.91243 1.99813 2.00394 2.28111 3.14151 0.00000 -3.14086 -0.00024 0.00012 3.14112 3.14153 -0.00013 0.00060 -3.14106 1.04587 3.13773 -1.05356 -2.09644 -0.00457 2.08732 -0.00007 3.14145 -3.14158 0.00008 0.00016 -3.14136 -0.00001 -3.14151 3.14139 -0.00012 -0.00005 3.14144 -3.14143 0.00006 -2.09087 -0.00004 2.09078 1.05063 3.14146 -1.05090 -0.00023 3.14136 3.14147 -0.00013 -1.03450 3.14144 1.03414 2.10699 -0.00026 -2.10755 0.00037 3.14079 -3.14121 -0.00080 0.00117 -0.00189 -0.00034 0.00056 -0.00022 0.00008 0.00034 0.00014 -0.00010 0.00039 0.00010 -0.00003 -0.00032 0.00012 -0.00017 -0.00009 -0.00007 -0.00009 -0.00011 -0.00005 -0.00012 0.00009 0.00006 0.00009 0.00063 -0.00035 0.00002 0.00034 0.00028 0.00023 -0.00012 -0.00011 0.00043 -0.00064 0.00021 -0.00036 0.00030 0.00006 0.00005 -0.00037 0.00032 0.00000 0.00027 -0.00028 0.00009 0.00023 0.00009 -0.00018 -0.00007 -0.00018 0.00007 0.00027 0.00007 -0.00019 -0.00007 -0.00019 0.00001 0.00024 0.00000 -0.00010 -0.00006 -0.00009 0.00099 0.00007 -0.00105 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00004 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 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00064 -0.00133 0.00040 0.00097 -0.00040 -0.00003 0.00016 -0.00040 -0.00029 -0.00017 0.00019 -0.00011 0.00017 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00003 -0.00009 -0.00003 -0.00004 0.00004 -0.00004 -0.00068 0.00013 -0.00038 0.00025 -0.00077 -0.00011 0.00024 -0.00013 -0.00037 0.00015 0.00022 0.00053 -0.00104 0.00051 -0.00026 0.00020 0.00006 -0.00035 0.00021 0.00014 -0.00018 -0.00060 -0.00018 0.00045 0.00010 0.00045 -0.00022 -0.00046 -0.00022 0.00038 0.00018 0.00039 -0.00013 -0.00011 -0.00013 0.00006 0.00024 0.00006 -0.00044 0.00090 -0.00046 0.00001 0.00001 0.00008 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00010 0.00003 -0.00004 0.00009 0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00004 -0.00010 0.00004 -0.00009 0.00288 -0.00777 0.00047 0.00268 -0.00114 0.00045 0.00110 0.00037 -0.00083 0.00088 0.00084 -0.00025 -0.00051 0.00047 -0.00048 -0.00025 -0.00027 -0.00025 -0.00033 -0.00022 -0.00033 0.00017 0.00020 0.00017 0.00164 -0.00209 0.00006 0.00203 0.00129 0.00066 0.00018 -0.00084 0.00073 -0.00215 0.00142 -0.00128 0.00018 0.00110 -0.00031 -0.00103 0.00134 -0.00066 0.00193 -0.00128 0.00052 0.00043 0.00053 -0.00064 -0.00029 -0.00064 0.00018 0.00106 0.00013 -0.00064 -0.00017 -0.00065 -0.00010 0.00164 -0.00013 -0.00047 -0.00048 -0.00045 0.00360 0.00129 -0.00489 -0.00039 -0.00032 -0.00235 0.00118 -0.00017 -0.00003 0.00022 0.00015 0.00006 0.00000 -0.00021 0.00015 0.00053 -0.00005 0.00032 0.00069 0.00011 0.00018 -0.00014 -0.00008 -0.00039 -0.00033 -0.00003 -0.00010 0.00030 0.00023 0.00017 0.00047 -0.00019 0.00011 0.00016 -0.00003 -0.00020 0.00024 0.00005 -0.00012 0.00083 0.00086 0.00053 0.00055 -0.00011 -0.00015 -0.00013 0.00020 0.00017 0.00019 -0.00149 0.00274 -0.00152 0.00272 0.00352 -0.00909 0.00087 0.00365 -0.00154 0.00042 0.00126 -0.00002 -0.00112 0.00071 0.00104 -0.00036 -0.00034 0.00044 -0.00051 -0.00030 -0.00032 -0.00030 -0.00036 -0.00031 -0.00036 0.00013 0.00024 0.00013 0.00096 -0.00196 -0.00032 0.00228 0.00052 0.00055 0.00042 -0.00097 0.00036 -0.00200 0.00164 -0.00075 -0.00085 0.00161 -0.00057 -0.00083 0.00140 -0.00100 0.00214 -0.00114 0.00034 -0.00016 0.00036 -0.00019 -0.00019 -0.00019 -0.00004 0.00060 -0.00009 -0.00025 0.00001 -0.00027 -0.00023 0.00152 -0.00026 -0.00041 -0.00024 -0.00039 0.00315 0.00220 -0.00535 -0.00038 -0.00031 -0.00228 0.00114 -0.00016 -0.00003 0.00021 0.00015 0.00006 0.00001 -0.00011 0.00019 0.00049 0.00005 0.00034 0.00065 0.00011 0.00017 -0.00014 -0.00008 -0.00038 -0.00032 -0.00003 -0.00010 0.00030 0.00023 0.00016 0.00046 -0.00019 0.00010 0.00010 -0.00003 -0.00014 0.00017 0.00005 -0.00007 0.00080 0.00083 0.00051 0.00053 -0.00008 -0.00014 -0.00015 0.00022 0.00016 0.00015 -0.00145 0.00264 -0.00147 0.00262 2.57200 2.88740 2.34349 2.67809 2.58077 2.76091 2.57980 2.67985 2.73165 2.71912 2.84208 2.63746 2.85828 2.73957 2.06646 2.08899 2.08251 2.08899 2.08966 2.08191 2.08965 2.08341 2.08090 2.08350 2.03770 1.93009 2.10351 2.24958 1.84181 1.82254 2.05800 2.40264 2.17167 2.21678 1.89474 1.93559 2.07966 2.26793 2.05597 2.11899 2.10823 2.19179 2.10020 1.99120 1.94818 1.90661 1.94819 1.89085 1.87740 1.89084 1.93408 1.94434 1.93406 1.89142 1.86599 1.89143 1.92121 1.89341 1.92163 1.91222 1.90329 1.91204 2.00128 2.00614 2.27576 3.14113 -0.00032 3.14005 0.00090 -0.00004 3.14109 -3.14145 0.00002 0.00066 -3.14106 1.04575 3.13792 -1.05307 -2.09640 -0.00423 2.08796 0.00005 -3.14156 3.14147 0.00000 -0.00022 3.14150 -0.00003 3.14158 -3.14150 0.00011 0.00011 -3.14129 3.14157 0.00017 -2.09077 -0.00006 2.09064 1.05080 3.14151 -1.05097 0.00058 -3.14100 -3.14120 0.00040 -1.03458 3.14130 1.03399 2.10721 -0.00010 -2.10740 -0.00108 -3.13976 3.14050 0.00182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001894 0.000302 0.007043 0.001543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.043637e-05 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 1 2 3 3 3 4 5 5 5 7 8 8 9 9 10 10 10 11 11 11 12 12 12 6 13 13 4 6 12 7 6 7 8 10 9 11 13 14 15 16 17 18 19 20 21 22 23 1.3592 1.5328 1.2397 1.4153 1.3665 1.4608 1.3645 1.4181 1.4461 1.4385 1.5034 1.3959 1.5127 1.4495 1.0938 1.1056 1.1022 1.1056 1.106 1.1019 1.106 1.1024 1.101 1.1025 -DE/DX = 0.0012|-DE/DX = -0.0019|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 A41 6 4 4 6 3 6 6 7 1 1 3 4 4 5 5 5 9 8 8 13 7 7 7 15 15 16 8 8 8 18 18 19 3 3 3 21 21 22 1 1 2 1 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 6 12 12 7 7 8 8 3 5 5 5 10 10 9 11 11 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 9 9 116.6965 110.6984 120.5404 128.7612 105.4984 104.3924 117.8906 137.717 124.4069 127.1268 108.4663 110.9445 119.2048 129.8506 117.8309 121.4567 120.7125 125.6376 120.2097 114.1526 111.6029 109.2499 111.6025 108.3486 107.5782 108.348 110.8168 111.3683 110.8183 108.385 106.9127 108.3861 110.0905 108.3972 110.1162 109.5855 109.0643 109.574 114.4844 114.8176 130.698 -DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = -0.0011 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 13 13 6 6 6 12 4 4 12 12 4 4 4 6 6 6 3 3 7 7 8 8 6 6 8 8 6 6 7 7 4 4 4 5 5 5 5 5 11 11 5 5 5 9 9 9 8 8 14 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 6 6 13 13 4 4 6 6 6 6 12 12 12 12 12 12 7 7 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 13 13 13 3 5 2 9 7 7 1 5 1 5 21 22 23 21 22 23 5 10 1 3 1 3 4 10 4 10 9 11 9 11 15 16 17 15 16 17 13 14 13 14 18 19 20 18 19 20 1 2 1 179.9953 -0.0003 180.0421 -0.014 0.0068 179.9728 -180.0035 -0.0073 0.0341 -179.9697 59.9237 179.7788 -60.3648 -120.1172 -0.2621 119.5944 -0.0038 -180.0082 180.0007 0.0046 0.0094 180.0133 -0.0004 180.0046 -180.0117 -0.0068 -0.0029 -180.0087 180.0095 0.0037 -119.7982 -0.0021 119.7931 60.1965 179.9926 -60.2122 -0.0129 -180.0134 -180.0071 -0.0077 -59.2723 179.9911 59.2521 120.7217 -0.0149 -120.7539 0.0213 -180.0461 180.0218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:11,10,12,9,8,7,13,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;s3;;s1s3s5;s4s5;s5;s8;s7;s8;s3;s1s2s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.201243 0.000000 2.406496 4.603125 0.000000 3.548859 5.662854 1.385958 0.000000 2.468908 4.033818 2.270639 2.297552 0.000000 1.330723 3.394823 1.380042 2.268199 1.428378 0.000000 3.571956 5.402132 2.213980 1.359913 1.443794 2.270112 0.000000 2.899281 3.641814 3.596667 3.708629 1.420859 2.441004 2.671321 0.000000 2.499143 2.426115 4.093468 4.605134 2.393689 2.730212 3.818426 1.374984 0.000000 4.982954 6.649642 3.630402 2.484148 2.621416 3.716780 1.476207 3.403737 4.738982 0.000000 4.385609 4.924739 4.790283 4.542120 2.522297 3.813753 3.253541 1.486609 2.502249 3.328720 0.000000 3.060327 5.159735 1.467920 2.488636 3.709009 2.565041 3.612451 4.965878 5.245987 4.945000 6.230417 0.000000 1.510348 1.194449 3.734147 4.641133 2.857483 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13241 0.85920 0.95864 0.88664 1.00231 1.19520 1.23112 0.13374 0.38105 0.44996 1.13244 0.85919 0.97752 0.82575 1.14239 1.22916 1.04192 0.24276 0.34074 0.35764 1.15922 0.83098 0.83017 0.71142 0.93288 0.97431 1.15352 0.09776 0.07912 0.40196 1.16000 0.83004 0.90357 0.82093 1.01703 0.89525 0.92749 0.18482 0.02223 0.30585 1.17415 0.81392 0.73683 0.48674 0.91356 0.88356 0.88230 -0.01753 -0.04073 0.26785 1.17428 0.81400 0.77339 0.19848 0.79911 0.91760 0.84929 -0.04871 0.08984 0.17694 1.17434 0.81393 0.76425 0.34494 0.89871 0.87675 0.80735 0.03814 -0.04618 0.22452 1.17443 0.81379 0.76884 0.33991 0.93891 0.92895 0.70829 -0.14415 -0.20111 0.18322 1.17420 0.81411 0.73901 0.55700 0.94452 0.88257 0.85464 0.10286 0.16897 0.27819 1.17414 0.81433 0.72482 0.70744 0.92458 0.90431 0.92823 0.20953 0.18354 0.19814 1.17414 0.81429 0.72371 0.73685 0.94602 0.87867 0.93037 0.24070 0.14322 0.21650 1.17423 0.81440 0.73573 0.70319 0.97733 0.74686 0.96935 0.19940 0.07470 0.21278 1.17460 0.81380 0.80532 0.23520 0.80296 0.88780 0.78226 0.05778 0.15552 0.16019 0.50958 0.23563 0.51004 0.26148 0.50547 0.23778 0.51004 0.26148 0.50750 0.25400 0.51109 0.24552 0.50750 0.25400 0.50717 0.24214 0.50390 0.24223 0.50722 0.24216 -2.8792 -2.6607 0.0021 3.9203 -91.5201 -61.2364 -75.9211 -7.0164 0.0104 0.0013 -15.2943 14.9895 0.3048 -7.0164 0.0104 0.0013 -19.6729 22.1876 0.1582 -14.6452 -30.4743 0.1044 4.2874 5.8635 0.0573 0.0212 -1829.4982 -1243.6339 -94.3552 -39.7147 0.2492 -56.9516 0.1837 0.2029 0.1222 -480.4391 -284.5627 -238.2116 0.1436 0.0952 6.9718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:11,10,12,9,8,7,13,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;s3;;s1s3s5;s4s5;s5;s8;s7;s8;s3;s1s2s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336895 0.000000 2.411161 4.740281 0.000000 3.594622 5.830214 1.415254 0.000000 2.487015 4.146874 2.259653 2.316002 0.000000 1.359178 3.542268 1.366498 2.288528 1.418128 0.000000 3.594670 5.527327 2.212884 1.364505 1.446121 2.263149 0.000000 2.917468 3.706036 3.600327 3.743825 1.438522 2.447244 2.690486 0.000000 2.513046 2.445633 4.106746 4.659018 2.427496 2.753649 3.854683 1.395876 0.000000 5.044414 6.811067 3.645996 2.474682 2.671673 3.744121 1.503418 3.478753 4.831849 0.000000 4.430183 4.974079 4.832689 4.611245 2.574654 3.851058 3.313069 1.512718 2.528570 3.444149 0.000000 3.049139 5.293281 1.460786 2.497579 3.691257 2.549649 3.603015 4.961254 5.247055 4.943977 6.264107 0.000000 1.532760 1.239657 3.766445 4.718981 2.913542 2.463457 4.311917 2.531256 1.449485 5.573087 3.901485 4.573446 0.000000 3.487407 2.706000 5.200506 5.711140 3.430706 3.846521 4.812730 2.163633 1.093790 5.625610 2.741943 6.324768 2.143549 0.000000 5.433247 7.018213 4.274909 3.213910 3.033823 4.213049 2.169460 3.556608 4.914968 1.105602 3.253141 5.596813 5.792390 5.598087 0.000000 5.707771 7.655884 3.911904 2.537051 3.525509 4.355657 2.137217 4.509963 5.824522 1.102185 4.546023 5.001564 6.431756 6.670933 1.790077 0.000000 5.433337 7.018548 4.274970 3.213878 3.033906 4.213119 2.169456 3.556835 4.915220 1.105604 3.253497 5.596671 5.792510 5.598455 1.784107 1.790072 0.000000 4.932065 5.646194 5.032964 4.626878 2.887030 4.212151 3.311845 2.168103 3.260990 3.170192 1.105991 6.470780 4.552901 3.514293 2.640894 4.225341 3.185499 0.000000 4.940728 4.970083 5.733357 5.649440 3.489798 4.619087 4.384419 2.171880 2.632864 4.533240 1.101865 7.123325 4.082166 2.380742 4.274902 5.633275 4.275203 1.790544 0.000000 4.932161 5.646604 5.033000 4.626780 2.886919 4.212171 3.311648 2.168120 3.261188 3.169882 1.105988 6.470700 4.553008 3.514671 3.184745 4.225117 2.640941 1.777112 1.790555 0.000000 3.798217 5.999591 2.110830 2.799887 4.266115 3.252305 3.993723 5.567461 5.921540 5.204602 6.802011 1.102426 5.290002 6.994371 5.738598 5.124789 6.010452 6.843588 7.693232 7.072261 0.000000 2.626974 4.632441 2.088395 3.392955 4.021588 2.663893 4.293231 5.089491 5.075016 5.733444 6.514949 1.101037 4.133610 6.097438 6.329481 5.929948 6.330572 6.820434 7.253130 6.821508 1.800388 0.000000 3.793643 5.994118 2.111187 2.803315 4.265128 3.249958 3.995387 5.565429 5.917953 5.207424 6.800840 1.102473 5.285168 6.990585 6.013598 5.129159 5.740191 7.072457 7.691324 6.842467 1.795761 1.800299 0.000000 1.0472003 0.7813142 0.4513153 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= 148 148 148 148 148 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= 4573 LenP2D= 15980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.01D-03 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 -607.842193352434 -607.678867765068 0.163325587366 -607.993310599812 -0.314442834743 -607.992060995791 0.001249604021 -608.070191449461 -0.078130453669 -608.114417410105 -0.044225960644 -608.115713337424 -0.001295927319 -608.116038705261 -0.000325367837 -608.116080143945 -0.000041438684 -608.116084196388 -0.000004052443 -608.115973134226 0.000111062162 -608.115971847004 0.000001287223 -608.115973472198 -0.000001625194 -608.115973436643 0.000000035555 -608.115973490087 -0.000000053444 -608.115973491233 -0.000000001146 -608.115973491329 -0.000000000096 -608.115973491344 -0.000000000015 -608.115973491344 0.000000000000 -608.115973491 19 6.058370388511e+02 -2.988242106771e+03 9.895119032919e+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. -1.13276518e+00 -1.04678168e+00 8.06846678e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006097395 0.004843049 0.000014718 0.081053539 0.019847000 -0.000019103 0.020871088 0.003131053 0.000031051 -0.023888587 -0.005409939 0.000004187 -0.006619254 0.018712745 0.000005474 -0.029756727 -0.006338131 0.000014456 0.013598929 0.012585536 -0.000015392 -0.006552456 -0.002450390 -0.000001947 0.016304293 -0.006497430 0.000019618 -0.015029096 -0.007468186 0.000007619 -0.000114134 -0.015431314 0.000001060 -0.002464075 0.002097857 -0.000011593 -0.044658308 -0.004481746 -0.000031538 0.000378292 -0.001055532 -0.000000298 0.000703128 -0.002983269 0.001907664 0.001616145 0.002655436 -0.000001882 0.000699507 -0.002982703 -0.001905473 -0.002174247 -0.000208832 0.001710820 0.003137075 0.000840781 -0.000000252 -0.002176426 -0.000209274 -0.001708171 0.001567155 -0.002371856 -0.001031645 -0.001937973 -0.004504005 -0.000016390 0.001539527 -0.002320847 0.001027016 0.081053539 0.013587668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -608.126544289262 -608.126610593873 -0.000066304611 -608.126550807743 0.000059786130 -608.126676448487 -0.000125640745 -608.126680083503 -0.000003635016 -608.126634129973 0.000045953530 -608.126633732736 0.000000397237 -608.126634278272 -0.000000545535 -608.126634309177 -0.000000030905 -608.126634335294 -0.000000026117 -608.126634338202 -0.000000002908 -608.126634338233 -0.000000000031 -608.126634338254 -0.000000000021 -608.126634338 13 6.053167535143e+02 -2.971235546512e+03 9.813200638195e+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. (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 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 -18.829968 -18.764651 -14.088680 -14.032307 -10.034474 -10.013210 -9.961672 -9.951181 -9.946305 -9.927069 -9.924596 -9.916911 -9.907636 -1.022912 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13243 0.85921 0.95709 0.89706 0.98037 1.19400 1.23316 0.14804 0.38993 0.45657 1.13254 0.85911 0.98109 0.85176 1.08463 1.24471 1.04305 0.24012 0.37294 0.37314 1.15924 0.83096 0.83110 0.71176 0.93049 0.97654 1.14988 0.10119 0.08481 0.40177 1.16011 0.82993 0.91143 0.83558 0.99185 0.88800 0.92811 0.18799 0.03023 0.31153 1.17417 0.81394 0.73704 0.48821 0.90878 0.88391 0.88062 -0.04519 -0.05317 0.26438 1.17430 0.81401 0.77171 0.20696 0.79034 0.91870 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0.136742 0.251958 0.228018 0.255888 0.228021 0.237036 0.239052 0.237035 0.251336 0.255225 0.251268 0.00000 -1.26814203e+00 -1.04808491e+00 2.10275118e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2233 -2.6640 0.0005 4.1817 -92.5109 -61.5380 -76.2213 -7.1828 0.0057 -0.0017 -15.7542 15.2187 0.5354 -7.1828 0.0057 -0.0017 -28.0584 20.2501 0.1626 -14.6347 -31.1432 0.0885 3.4122 5.8370 0.0527 0.0143 -1927.3693 -1251.6413 -95.0043 -45.5372 0.1874 -56.8930 0.1572 0.1838 0.1149 -491.9988 -297.1293 -237.9075 0.1141 0.0903 6.5514 0 -608.1266343 9.525E-9 6.115E-4 -11.7128412,11.3147611,0.3980801,-5.3402263,0.004266,-0.0012585 C01 [X(C9H10N2O2)] -1.268142 -1.0480849 0.0002103 @ 0.002441136 -0.001769060 -0.000022215 0.000067856 -0.000931187 -0.000051875 0.000611972 0.000486873 -0.000009199 -0.000089589 -0.000080546 0.000003746 -0.000357752 0.000239678 -0.000001945 -0.001763874 0.000282739 -0.000005690 -0.000076567 -0.000627220 0.000000370 0.000539472 -0.000465522 -0.000001617 0.000197355 -0.000523729 -0.000037016 0.000247454 0.000070686 -0.000002262 -0.000162602 0.000649355 0.000007630 0.000099252 -0.000213185 0.000000644 -0.001439951 0.002757816 0.000126376 0.000037517 0.000313779 -0.000007607 -0.000133493 0.000021171 -0.000075021 -0.000007741 -0.000217161 0.000000117 -0.000133489 0.000020279 0.000075263 0.000106528 -0.000072627 -0.000095574 -0.000162621 -0.000165137 -0.000000613 0.000108519 -0.000069527 0.000094978 -0.000057771 0.000061522 0.000048509 -0.000010396 0.000172470 -0.000000225 -0.000061215 0.000058532 -0.000046773 168.10849999999994 AuxInfo=1/0/N:11,10,12,9,8,7,13,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;s3;;s1s3s5;s4s5;s5;s8;s7;s8;s3;s1s2s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000201284 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:11,10,12,9,8,7,13,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;s3;;s1s3s5;s4s5;s5;s8;s7;s8;s3;s1s2s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3034.inp" -scrdir="/scratch/" chk=000201284-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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| 0.002758 0.000612 0.012732 0.003866 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.894730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.4721118557 150 352 150 47 47 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 0 168.10849999999994 AuxInfo=1/0/N:11,10,12,9,8,7,13,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;s3;;s1s3s5;s4s5;s5;s8;s7;s8;s3;s1s2s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336894 0.000000 2.411161 4.740280 0.000000 3.594622 5.830213 1.415253 0.000000 2.487014 4.146874 2.259652 2.316001 0.000000 1.359178 3.542267 1.366498 2.288528 1.418128 0.000000 3.594670 5.527327 2.212884 1.364506 1.446121 2.263150 0.000000 2.917468 3.706036 3.600327 3.743824 1.438522 2.447244 2.690486 0.000000 2.513046 2.445633 4.106746 4.659018 2.427496 2.753649 3.854683 1.395877 0.000000 5.044414 6.811067 3.645996 2.474683 2.671674 3.744122 1.503418 3.478753 4.831849 0.000000 4.430183 4.974079 4.832688 4.611245 2.574655 3.851058 3.313068 1.512717 2.528570 3.444149 0.000000 3.049140 5.293280 1.460787 2.497579 3.691257 2.549650 3.603016 4.961254 5.247056 4.943978 6.264107 0.000000 1.532760 1.239657 3.766444 4.718980 2.913542 2.463456 4.311917 2.531257 1.449485 5.573087 3.901485 4.573446 0.000000 3.487406 2.706000 5.200505 5.711139 3.430706 3.846521 4.812730 2.163634 1.093789 5.625610 2.741943 6.324768 2.143549 0.000000 5.433247 7.018213 4.274910 3.213911 3.033823 4.213050 2.169460 3.556608 4.914969 1.105602 3.253141 5.596814 5.792390 5.598088 0.000000 5.707771 7.655884 3.911904 2.537051 3.525509 4.355658 2.137216 4.509963 5.824523 1.102185 4.546023 5.001564 6.431756 6.670933 1.790077 0.000000 5.433336 7.018548 4.274969 3.213878 3.033906 4.213119 2.169456 3.556834 4.915219 1.105604 3.253496 5.596671 5.792510 5.598454 1.784107 1.790073 0.000000 4.932065 5.646194 5.032964 4.626878 2.887031 4.212151 3.311845 2.168102 3.260990 3.170192 1.105990 6.470780 4.552901 3.514293 2.640894 4.225341 3.185499 0.000000 4.940727 4.970082 5.733357 5.649440 3.489799 4.619086 4.384418 2.171879 2.632864 4.533240 1.101865 7.123325 4.082165 2.380741 4.274902 5.633275 4.275202 1.790544 0.000000 4.932161 5.646604 5.033000 4.626781 2.886920 4.212171 3.311648 2.168120 3.261188 3.169883 1.105987 6.470701 4.553008 3.514671 3.184745 4.225118 2.640941 1.777111 1.790554 0.000000 3.798218 5.999591 2.110830 2.799886 4.266114 3.252306 3.993723 5.567461 5.921540 5.204602 6.802010 1.102427 5.290001 6.994371 5.738597 5.124788 6.010451 6.843588 7.693232 7.072261 0.000000 2.626974 4.632440 2.088395 3.392954 4.021588 2.663893 4.293231 5.089491 5.075016 5.733444 6.514949 1.101037 4.133609 6.097437 6.329481 5.929948 6.330571 6.820434 7.253129 6.821508 1.800388 0.000000 3.793644 5.994117 2.111188 2.803314 4.265128 3.249958 3.995387 5.565429 5.917953 5.207425 6.800840 1.102473 5.285167 6.990585 6.013599 5.129159 5.740190 7.072458 7.691323 6.842468 1.795761 1.800300 0.000000 C9H10N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:11,10,12,9,8,7,13,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;s3;;s1s3s5;s4s5;s5;s8;s7;s8;s3;s1s2s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0472003 0.7813143 0.4513154 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= 4573 LenP2D= 15980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.01D-03 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 -607.858727663850 -607.619936370574 0.238791293276 -607.980258819639 -0.360322449065 -607.998050883061 -0.017792063422 -608.103517399617 -0.105466516556 -608.124515636965 -0.020998237348 -608.126383912114 -0.001868275149 -608.126628268365 -0.000244356251 -608.126676924710 -0.000048656346 -608.126679600462 -0.000002675751 -608.126633977633 0.000045622828 -608.126632082174 0.000001895460 -608.126634262786 -0.000002180612 -608.126634255369 0.000000007417 -608.126634300203 -0.000000044834 -608.126634301543 -0.000000001340 -608.126634301651 -0.000000000108 -608.126634301659 -0.000000000009 -608.126634301674 -0.000000000015 -608.126634302 19 6.053167548057e+02 -2.971235584610e+03 9.813200836469e+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= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. 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= 6.72D-15 1.39D-09 XBig12= 5.37D+02 1.82D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 2.26D+02 2.40D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 1.64D+00 1.98D-01. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 1.22D-03 4.19D-03. 48 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 1.92D-07 4.19D-05. 9 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 2.32D-11 4.01D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.84D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 335 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.139 -1.883 134.730 -0.004 -0.007 61.456 383.230 -14.840 246.367 -0.019 -0.001 97.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT865.400S Sat Nov 4 04:05:29 2017 -18.82997 -18.76465 -14.08868 -14.03231 -10.03447 -10.01321 -9.96167 -9.95118 -9.94631 -9.92707 -9.92460 -9.91691 -9.90764 -1.02291 -0.97532 -0.95106 -0.80139 -0.77307 -0.71973 -0.68764 -0.67068 -0.63686 -0.58036 -0.57557 -0.52504 -0.50055 -0.48144 -0.44961 -0.44751 -0.40664 -0.40287 -0.39403 -0.39315 -0.38463 -0.38058 -0.37458 -0.36433 -0.36376 -0.35254 -0.34369 -0.31577 -0.31046 -0.28175 -0.25758 -0.23780 -0.22305 -0.20640 -0.09357 -0.03250 -0.00761 0.02883 0.06146 0.06798 0.07720 0.09851 0.10281 0.10810 0.11400 0.12822 0.13875 0.14179 0.15003 0.15197 0.15724 0.16087 0.17290 0.18569 0.19697 0.21304 0.22189 0.22644 0.22731 0.23143 0.23998 0.25557 0.26734 0.27049 0.27588 0.28907 0.30926 0.32219 0.32710 0.34314 0.35243 0.36313 0.38257 0.39257 0.40200 0.41366 0.42174 0.42180 0.43351 0.44813 0.46329 0.47481 0.49575 0.51908 0.52990 0.54378 0.56462 0.56959 0.57688 0.63526 0.66826 0.68853 0.70203 0.72295 0.75233 0.75639 0.80146 0.81466 0.84299 0.84808 0.87419 0.92286 0.93568 0.95541 0.98491 0.98787 1.00110 1.04149 1.05530 1.08417 1.08474 1.10508 1.12371 1.14452 1.14571 1.16529 1.20554 1.23585 1.30290 1.32678 1.40884 1.46578 1.68479 1.72368 22.29244 22.46323 22.52827 22.55766 22.57203 22.60116 22.63400 22.69570 22.73696 31.47047 31.51496 41.50306 41.54445 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 O N N C C C C C C C C C H H H H H H H H H H -0.247854 -0.183100 -0.177732 -0.074755 -0.052682 0.267446 0.096485 0.442213 -0.488130 -0.757601 -0.786223 -0.609646 0.136743 0.251958 0.228018 0.255888 0.228021 0.237036 0.239052 0.237035 0.251336 0.255225 0.251268 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 O N N C C C C C C C C C -0.247854 -0.183100 -0.177732 -0.074755 -0.052682 0.267446 0.096485 0.442213 -0.236172 -0.045674 -0.073101 0.148183 0.136743 0.00000 -1.26854118e+00 1.04760341e+00 3.53117370e-04 1.65139420e+02 -1.88324332e+00 1.34729604e+02 -4.23610527e-03 -7.36010839e-03 6.14555274e+01 -11.0594 -9.8880 -0.0009 -0.0008 -0.0007 4.4520 67.5679 75.6301 96.9442 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 67.5641 75.6086 96.9283 122.7749 158.3589 183.6795 190.3762 207.1941 243.3789 255.1474 290.9035 372.6449 383.7393 424.3684 517.4638 537.4160 546.0625 598.0169 617.6098 623.6529 657.7873 677.0248 739.7799 745.2545 847.8248 899.8415 963.5342 991.9303 1016.1606 1036.7590 1046.0962 1095.0483 1106.2791 1128.6365 1195.2691 1219.2985 1249.7752 1357.7205 1392.0419 1396.8762 1410.1264 1433.5264 1453.8914 1457.3939 1464.5356 1469.7047 1469.7910 1475.7428 1483.1176 1533.0397 1551.4661 1584.8008 1718.5418 2982.7247 2984.8084 3008.5466 3060.8635 3063.1000 3101.8904 3103.0293 3105.2312 3128.0039 3168.2846 1.2074 2.2577 1.1404 3.8850 1.1264 3.2847 3.4565 3.4262 2.6871 5.4619 3.0806 6.1145 6.0984 7.4732 5.2404 6.3947 4.0035 4.3465 4.9756 7.5407 4.4465 5.6962 9.1991 6.8090 1.3679 6.0436 2.2942 1.6556 2.3371 1.5251 1.5454 5.2628 3.1136 1.3105 2.6949 3.5889 1.9411 3.0951 1.2196 1.3588 3.1918 1.3831 1.5245 1.0466 1.0416 1.6663 1.0460 1.4630 1.3019 3.6354 7.7918 6.6015 11.6063 1.0377 1.0372 1.0331 1.0977 1.0969 1.1027 1.0991 1.0981 1.1018 1.0908 0.0032 0.0076 0.0063 0.0345 0.0166 0.0653 0.0738 0.0867 0.0938 0.2095 0.1536 0.5003 0.5291 0.7929 0.8268 1.0882 0.7033 0.9158 1.1182 1.7280 1.1335 1.5383 2.9662 2.2281 0.5793 2.8832 1.2549 0.9598 1.4218 0.9658 0.9964 3.7182 2.2451 0.9836 2.2684 3.1437 1.7863 3.3616 1.3925 1.5622 3.7394 1.6746 1.8986 1.3098 1.3163 2.1206 1.3314 1.8772 1.6872 5.0340 11.0503 9.7688 20.1959 5.4392 5.4446 5.5096 6.0595 6.0637 6.2513 6.2356 6.2388 6.3518 6.4515 0.8086 2.1338 0.0506 3.2392 3.0379 5.8294 0.7074 0.0766 3.1169 0.0344 0.7556 1.4634 0.8213 3.4974 26.4594 17.8266 5.0961 37.5152 8.4490 0.0067 0.5747 28.7337 21.5225 3.2837 31.6258 2.0106 0.4771 20.4684 6.6051 1.9741 12.0207 6.9592 47.6560 0.9788 3.7216 11.7778 0.9450 11.0334 6.0747 41.2101 4.3906 33.7453 34.9645 2.9250 17.1813 12.8305 34.6257 31.7788 9.2087 18.3314 268.9433 211.4313 587.1765 4.7145 30.7695 37.8697 5.5226 24.6627 16.2139 32.6915 0.6692 4.3556 1.0676 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.03 0.09 0.00 0.00 0.05 0.00 -0.03 0.09 0.03 -0.03 -0.10 0.00 0.00 -0.06 -0.03 0.03 -0.10 0.48 -0.03 -0.36 0.00 0.00 0.47 -0.48 0.03 -0.36 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 -0.03 0.02 0.13 0.28 0.00 0.00 0.10 -0.02 -0.13 0.28 0.17 -0.05 -0.30 0.00 0.00 -0.03 -0.17 0.05 -0.30 -0.32 0.08 0.10 0.00 0.00 -0.47 0.32 -0.08 0.09 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.04 0.00 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