Gaussian 09 GINC-KIMIK2123 CBGUSER 000074147 EM64L-G09RevD.01 6-Jun-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 292.1595999999998 0 1 AuxInfo=1/0/N:22,18,20,21,17,16,19,12,11,10,15,9,14,13,8,7,2,1,5,6,3,4/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;s5s6;;;s9;s10;s1s9s10;s2s11s12;s7s9;s10;s12;s11;s8s16;s15;s17s19;s18s20;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4487.inp" -scrdir="/scratch/" chk=000074147.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074147 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 15 16 16 17 17 18 18 19 20 20 21 22 13 14 7 7 8 8 15 19 11 13 15 12 13 16 14 18 14 17 20 19 23 21 24 22 25 21 22 26 27 28 1.2245 1.2248 1.2525 1.2526 1.2546 1.2548 1.4245 1.4201 1.3964 1.4773 1.4 1.3965 1.4773 1.4 1.4772 1.4 1.4771 1.4 1.3952 1.3951 1.0874 1.3952 1.0867 1.3952 1.0867 1.3934 1.3932 1.0877 1.0871 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 5 5 6 11 11 13 12 12 13 9 9 14 10 10 14 1 1 9 2 2 11 7 7 9 10 10 19 12 12 21 11 11 22 8 8 16 15 15 22 17 17 19 18 18 20 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 15 15 6 19 19 13 15 15 13 16 16 14 18 18 14 17 17 9 10 10 11 12 12 9 20 20 19 23 23 21 24 24 22 25 25 16 21 21 22 26 26 19 27 27 20 28 28 122.3942 118.8042 118.8016 122.0431 118.9812 118.9757 120.4743 119.9193 119.6064 120.4726 119.9198 119.6075 120.4828 119.9115 119.6057 120.4816 119.9109 119.6075 122.4895 118.4658 119.0447 120.4751 120.4808 119.044 123.8785 116.1432 119.9783 119.9833 119.475 120.5417 119.9805 121.3033 118.7162 119.9796 121.3408 118.6796 119.9801 119.9212 120.0987 120.1045 121.0157 118.8799 120.1068 117.8798 122.0135 120.1069 119.9226 119.9705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 4 4 5 5 6 6 13 13 15 15 11 11 15 15 11 11 13 13 13 13 16 16 12 12 16 16 12 12 13 13 9 9 18 18 9 9 14 14 10 10 17 17 10 10 14 14 7 7 9 9 10 10 23 23 12 12 24 24 11 11 25 25 8 8 16 16 15 15 26 26 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 15 15 15 19 19 19 19 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 18 18 18 18 14 14 14 14 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 9 20 9 20 16 21 16 21 14 18 14 18 1 10 1 10 7 20 7 20 14 17 14 17 1 9 1 9 19 23 19 23 2 12 2 12 22 25 22 25 2 11 2 11 21 24 21 24 22 26 22 26 8 21 8 21 19 27 19 27 20 28 20 28 17 27 17 27 18 28 18 28 -89.9742 90.0737 90.0081 -89.944 -179.9555 -0.0064 0.0288 179.9779 -0.0164 -179.9935 179.9441 -0.0331 -179.9142 0.0339 0.1253 -179.9267 -179.927 0.0234 0.0338 179.9842 0.035 -179.9779 -179.954 0.0331 179.9068 -0.0434 -0.1041 179.9457 -0.0236 179.9795 179.9873 -0.0096 -179.9044 0.0073 0.0728 179.9844 0.0144 -179.9999 -179.9629 0.0228 179.8949 -0.0168 -0.0923 179.9961 -0.0284 -179.9958 179.9588 -0.0086 179.9591 -0.0388 0.005 -179.9929 179.9584 0.0094 -0.0447 -179.9938 0.0143 -179.9801 179.9825 -0.0119 0.014 179.9952 -179.972 0.0091 -179.9538 0.0403 -0.0047 179.9894 -0.0238 179.9951 179.9742 -0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 10440 NPrTT= 55758 LenC2= 8934 LenP2D= 29610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.30D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01067 0.01068 0.01069 0.01368 0.01426 0.01430 0.01562 0.01634 0.01767 0.01802 0.01859 0.01899 0.01943 0.01954 0.02116 0.02118 0.02120 0.02121 0.02121 0.02157 0.02159 0.02162 0.02165 0.02168 0.08523 0.13523 0.15892 0.16000 0.16000 0.16001 0.16003 0.20215 0.22143 0.22291 0.23404 0.23854 0.24638 0.24730 0.24993 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25089 0.25945 0.27676 0.33314 0.33854 0.34705 0.34986 0.35088 0.35146 0.35186 0.35202 0.35244 0.35421 0.36381 0.40198 0.41915 0.41990 0.42093 0.43979 0.44935 0.45892 0.46026 0.46041 0.46127 0.46376 0.46542 0.47879 0.77208 0.81457 0.81954 0.82297 0.89460 0.93374 RFO step: Lambda=-7.65134730D-06. 1 2 3 0.00114446 0.00000273 0.00000000 0.00000287 0.00000164 0.00000164 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.39499 2.39845 2.42876 2.42879 2.43885 2.43503 2.82174 2.81769 2.69892 2.82633 2.67993 2.69224 2.82817 2.67129 2.83194 2.67406 2.82660 2.67780 2.66056 2.65473 2.06680 2.65537 2.06735 2.66159 2.06734 2.67295 2.66912 2.06796 2.06523 2.06742 2.19948 2.03951 2.03951 2.17537 2.05132 2.05649 2.11235 2.05144 2.11940 2.12126 2.09388 2.06805 2.11479 2.10647 2.06193 2.10940 2.09469 2.07910 2.11857 2.11197 2.05265 2.11435 2.11291 2.05593 2.13441 2.01692 2.13185 2.06967 2.09796 2.11555 2.10227 2.06452 2.11639 2.09942 2.06027 2.12350 2.07411 2.07070 2.13838 2.08262 2.09021 2.11035 2.06747 2.13251 2.08320 2.09458 2.10173 2.08687 -1.61971 1.52195 1.61936 -1.52216 -3.14092 0.00068 -0.00059 3.14101 0.00005 3.14155 -3.14155 -0.00005 -3.14101 0.00005 0.00060 -3.14153 -3.14138 0.00014 0.00020 -3.14147 -0.00011 3.14157 3.14149 -0.00001 3.14104 -0.00002 -0.00056 3.14156 0.00003 -3.14159 -3.14155 0.00001 -3.14127 -0.00017 0.00042 3.14151 -0.00003 -3.14156 3.14147 -0.00006 3.14129 0.00020 -0.00038 -3.14148 -0.00001 3.14157 -3.14152 0.00006 3.14139 -0.00008 -0.00013 3.14159 3.14158 -0.00003 0.00001 -3.14159 0.00001 3.14158 -3.14157 0.00000 0.00004 -3.14158 3.14156 -0.00005 3.14158 0.00002 0.00000 -3.14156 0.00005 -3.14152 3.14151 -0.00006 -0.00011 -0.00008 -0.00095 -0.00096 -0.00094 -0.00109 0.00040 0.00076 0.00016 -0.00037 -0.00037 -0.00006 0.00008 0.00019 -0.00002 0.00003 0.00007 0.00010 -0.00006 -0.00016 -0.00005 -0.00005 -0.00005 0.00002 -0.00003 0.00016 0.00020 -0.00002 -0.00005 -0.00003 -0.00001 0.00001 0.00000 -0.00022 0.00010 0.00011 0.00004 0.00019 -0.00023 0.00000 -0.00006 0.00006 -0.00007 -0.00013 0.00021 -0.00005 0.00007 -0.00002 -0.00017 0.00011 0.00006 -0.00003 -0.00001 0.00003 -0.00024 0.00026 -0.00002 0.00007 -0.00006 -0.00001 -0.00011 0.00007 0.00004 -0.00001 0.00013 -0.00011 0.00002 0.00007 -0.00009 -0.00001 0.00009 -0.00009 0.00012 -0.00015 0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00006 -0.00006 0.00006 0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00004 0.00004 0.00004 0.00007 0.00003 0.00008 0.00002 0.00005 0.00006 -0.00002 0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00020 -0.00009 -0.00009 0.00018 -0.00010 -0.00008 -0.00007 -0.00004 0.00011 -0.00001 -0.00004 0.00005 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00004 0.00008 -0.00009 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00009 0.00010 -0.00008 -0.00007 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00127 -0.00129 -0.00125 -0.00149 0.00145 0.00228 0.00059 -0.00109 -0.00067 -0.00007 0.00026 0.00067 -0.00018 0.00015 0.00013 0.00039 -0.00022 -0.00049 -0.00023 -0.00019 -0.00014 -0.00001 -0.00007 0.00042 0.00056 -0.00011 -0.00017 -0.00010 0.00061 -0.00031 -0.00033 -0.00024 0.00008 0.00017 -0.00006 0.00040 -0.00034 -0.00007 -0.00037 0.00044 -0.00024 -0.00047 0.00071 -0.00032 0.00049 -0.00018 -0.00073 0.00037 0.00036 -0.00024 -0.00009 0.00033 -0.00080 0.00075 0.00005 0.00015 -0.00023 0.00009 -0.00055 0.00015 0.00040 0.00012 0.00061 -0.00073 -0.00003 0.00015 -0.00012 -0.00009 0.00062 -0.00054 0.00041 -0.00056 0.00015 -0.00002 -0.00030 0.00032 -0.00042 -0.00050 -0.00004 -0.00012 -0.00430 -0.00431 0.00426 0.00425 -0.00046 -0.00018 -0.00031 -0.00004 -0.00121 0.00039 -0.00136 0.00024 -0.00018 -0.00009 -0.00003 0.00006 0.00050 0.00026 0.00034 0.00009 0.00118 -0.00042 0.00134 -0.00025 -0.00005 0.00000 -0.00021 -0.00016 -0.00100 0.00052 -0.00126 0.00025 0.00010 -0.00006 0.00037 0.00021 0.00097 -0.00054 0.00122 -0.00029 -0.00004 0.00004 -0.00028 -0.00020 0.00024 0.00005 0.00015 -0.00003 -0.00006 -0.00005 -0.00011 -0.00010 -0.00005 0.00008 -0.00014 0.00000 -0.00004 -0.00004 0.00013 0.00013 0.00011 -0.00002 0.00010 -0.00003 -0.00009 -0.00008 0.00010 0.00011 -0.00003 0.00003 -0.00130 -0.00132 -0.00128 -0.00153 0.00149 0.00232 0.00066 -0.00106 -0.00059 -0.00005 0.00031 0.00073 -0.00020 0.00016 0.00013 0.00042 -0.00022 -0.00051 -0.00026 -0.00019 -0.00014 -0.00002 -0.00007 0.00045 0.00059 -0.00012 -0.00018 -0.00011 0.00080 -0.00040 -0.00042 -0.00007 -0.00003 0.00007 -0.00013 0.00036 -0.00023 -0.00008 -0.00041 0.00049 -0.00022 -0.00046 0.00068 -0.00034 0.00054 -0.00020 -0.00074 0.00033 0.00041 -0.00027 -0.00009 0.00037 -0.00072 0.00065 0.00007 0.00015 -0.00023 0.00009 -0.00059 0.00017 0.00042 0.00014 0.00064 -0.00077 -0.00004 0.00014 -0.00010 -0.00008 0.00064 -0.00057 0.00041 -0.00057 0.00016 -0.00002 -0.00032 0.00034 -0.00033 -0.00041 -0.00012 -0.00019 -0.00428 -0.00430 0.00425 0.00423 -0.00045 -0.00018 -0.00031 -0.00004 -0.00119 0.00039 -0.00134 0.00024 -0.00017 -0.00008 -0.00002 0.00006 0.00050 0.00025 0.00033 0.00009 0.00117 -0.00041 0.00133 -0.00025 -0.00005 0.00000 -0.00020 -0.00016 -0.00099 0.00051 -0.00125 0.00024 0.00010 -0.00006 0.00037 0.00020 0.00097 -0.00053 0.00121 -0.00029 -0.00004 0.00005 -0.00028 -0.00019 0.00022 0.00004 0.00015 -0.00004 -0.00006 -0.00005 -0.00011 -0.00009 -0.00005 0.00009 -0.00014 0.00000 -0.00004 -0.00004 0.00013 0.00012 0.00011 -0.00002 0.00010 -0.00004 -0.00009 -0.00008 0.00010 0.00011 2.39496 2.39849 2.42746 2.42747 2.43757 2.43350 2.82323 2.82001 2.69958 2.82527 2.67933 2.69219 2.82848 2.67202 2.83174 2.67422 2.82672 2.67823 2.66034 2.65422 2.06654 2.65518 2.06721 2.66157 2.06727 2.67340 2.66971 2.06784 2.06506 2.06731 2.20028 2.03911 2.03909 2.17530 2.05129 2.05656 2.11222 2.05180 2.11917 2.12118 2.09347 2.06854 2.11457 2.10601 2.06261 2.10906 2.09523 2.07890 2.11783 2.11230 2.05306 2.11407 2.11281 2.05630 2.13370 2.01758 2.13191 2.06982 2.09773 2.11563 2.10169 2.06469 2.11681 2.09955 2.06091 2.12272 2.07406 2.07084 2.13828 2.08254 2.09086 2.10979 2.06788 2.13194 2.08336 2.09456 2.10141 2.08722 -1.62004 1.52155 1.61924 -1.52236 3.13798 -0.00362 0.00365 -3.13794 -0.00041 3.14137 3.14132 -0.00010 3.14098 0.00044 -0.00074 -3.14129 -3.14155 0.00005 0.00017 -3.14141 0.00039 -3.14136 -3.14136 0.00008 -3.14098 -0.00043 0.00076 3.14131 -0.00002 3.14159 3.14143 -0.00015 3.14093 0.00034 -0.00084 -3.14143 0.00007 3.14156 -3.14135 0.00015 -3.14092 -0.00033 0.00083 3.14142 -0.00005 -3.14157 3.14139 -0.00013 -3.14157 -0.00003 0.00001 3.14155 3.14152 -0.00007 -0.00009 3.14150 -0.00004 -3.14152 3.14148 0.00000 0.00000 3.14156 -3.14149 0.00007 -3.14149 -0.00001 0.00010 3.14159 -0.00004 3.14158 -3.14158 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001087 0.000195 0.006185 0.001144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.897729e-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 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 15 16 16 17 17 18 18 19 20 20 21 22 13 14 7 7 8 8 15 19 11 13 15 12 13 16 14 18 14 17 20 19 23 21 24 22 25 21 22 26 27 28 1.2674 1.2692 1.2852 1.2853 1.2906 1.2886 1.4932 1.4911 1.4282 1.4956 1.4182 1.4247 1.4966 1.4136 1.4986 1.4151 1.4958 1.417 1.4079 1.4048 1.0937 1.4052 1.094 1.4085 1.094 1.4145 1.4124 1.0943 1.0929 1.094 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.001|-DE/DX = -0.0009|-DE/DX = -0.0011|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 5 5 6 11 11 13 12 12 13 9 9 14 10 10 14 1 1 9 2 2 11 7 7 9 10 10 19 12 12 21 11 11 22 8 8 16 15 15 22 17 17 19 18 18 20 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 15 15 6 19 19 13 15 15 13 16 16 14 18 18 14 17 17 9 10 10 11 12 12 9 20 20 19 23 23 21 24 24 22 25 25 16 21 21 22 26 26 19 27 27 20 28 28 126.0207 116.8556 116.8556 124.6397 117.532 117.8282 121.0287 117.5387 121.4326 121.5391 119.9706 118.4903 121.1683 120.6917 118.14 120.8595 120.0168 119.1237 121.3851 121.0067 117.6082 121.1432 121.0606 117.7962 122.293 115.5612 122.1458 118.5836 120.2045 121.2119 120.4514 118.2883 121.2603 120.2878 118.0449 121.6673 118.8375 118.6424 122.5201 119.3252 119.7604 120.9144 118.4575 122.184 119.3585 120.0108 120.4202 119.569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 4 4 5 5 6 6 13 13 15 15 11 11 15 15 11 11 13 13 13 13 16 16 12 12 16 16 12 12 13 13 9 9 18 18 9 9 14 14 10 10 17 17 10 10 14 14 7 7 9 9 10 10 23 23 12 12 24 24 11 11 25 25 8 8 16 16 15 15 26 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 15 15 15 19 19 19 19 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 18 18 18 18 14 14 14 14 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 9 20 9 20 16 21 16 21 14 18 14 18 1 10 1 10 7 20 7 20 14 17 14 17 1 9 1 9 19 23 19 23 2 12 2 12 22 25 22 25 2 11 2 11 21 24 21 24 22 26 22 26 8 21 8 21 19 27 19 27 20 28 20 28 17 27 17 27 18 28 18 -92.8024 87.2015 92.7825 -87.2136 180.0383 0.0389 -0.034 -180.0333 0.0028 179.9976 180.0022 -0.003 180.0335 0.0028 0.0342 -179.9965 -179.988 0.0078 0.0114 -179.9928 -0.0061 -180.0013 -180.0056 -0.0008 -180.0318 -0.0012 -0.0323 179.9983 0.0018 180.0001 180.0023 0.0006 180.0187 -0.0099 0.0238 -180.0048 -0.0018 180.0018 -180.0068 -0.0032 -180.0171 0.0115 -0.0219 180.0067 -0.0006 -180.0012 180.0042 0.0036 -180.0116 -0.0043 -0.0077 179.9996 179.9992 -0.0015 0.0008 180.0001 0.0008 -180.0006 180.0014 0.0 0.002 180.0007 -180.0017 -0.003 -180.0005 0.0009 0.0002 180.0016 0.0026 180.0039 -180.0048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1595999999998 AuxInfo=1/0/N:22,18,20,21,17,16,19,12,11,10,15,9,14,13,8,7,2,1,5,6,3,4/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;s5s6;;;s9;s10;s1s9s10;s2s11s12;s7s9;s10;s12;s11;s8s16;s15;s17s19;s18s20;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343710 0.000000 2.980200 6.725004 0.000000 2.983475 6.723269 2.195201 0.000000 6.255860 6.909865 9.093879 9.093024 0.000000 4.860895 7.244214 7.648044 7.647686 2.195236 0.000000 2.632107 6.067953 1.252542 1.252588 8.827670 7.490577 0.000000 5.043067 6.393453 7.892151 7.891643 1.254600 1.254808 7.641237 0.000000 2.371691 3.602935 3.231324 3.231556 7.272144 6.480939 2.492482 6.237814 0.000000 2.325087 3.603008 4.880357 4.880441 4.725985 4.126657 4.401936 3.719133 2.546287 0.000000 3.617326 2.348937 4.471634 4.471021 7.415990 7.030615 3.752543 6.544713 1.396432 2.903993 0.000000 3.587016 2.348952 5.776770 5.776313 4.944733 4.945584 5.219735 4.213928 2.904004 1.396523 2.546082 0.000000 1.224485 4.119806 3.462575 3.463525 6.038382 5.051457 2.925648 4.924687 1.477258 1.477264 2.494938 2.495000 0.000000 4.118923 1.224838 5.638827 5.637986 6.390994 6.396595 4.987233 5.691000 2.494971 2.494984 1.477176 1.477120 2.894968 0.000000 2.832652 4.768387 2.305924 2.305931 8.509439 7.497652 1.424466 7.411117 1.400009 3.824040 2.420804 4.303814 2.487134 3.777706 0.000000 2.756179 4.768488 5.607364 5.607407 3.569876 2.727404 5.267012 2.437885 3.824053 1.400014 4.303809 2.420893 2.487158 3.777720 4.973242 0.000000 4.745239 2.794781 7.109660 7.109052 4.119891 4.721884 6.593830 3.713820 4.303814 2.420780 3.823856 1.400008 3.777709 2.487027 5.703722 2.792950 0.000000 4.790009 2.794694 4.941998 4.940900 8.754282 8.430287 4.215071 7.922850 2.420713 4.303809 1.400014 3.823836 3.777659 2.487057 2.792860 5.703722 4.973038 0.000000 4.150409 4.999389 6.968900 6.968630 2.305929 2.306040 6.627182 1.420124 4.966765 2.420479 5.158848 2.793804 3.769158 4.270884 6.219722 1.395149 2.416355 6.525000 0.000000 4.226206 4.999147 3.124195 3.123199 9.692517 8.818684 2.393095 8.647130 2.420425 4.966711 2.793643 5.158765 3.769112 4.270778 1.395162 6.219690 6.524909 2.416144 7.387189 0.000000 4.966853 4.188798 7.622125 7.621565 2.725285 3.567917 7.195175 2.435670 5.158862 2.793600 4.966606 2.420524 4.270824 3.769087 6.525005 2.416174 1.395245 6.219575 1.393422 7.517370 0.000000 5.030283 4.188662 4.392160 4.390958 9.800684 9.229276 3.684782 8.870581 2.793529 5.158817 2.420475 4.966557 4.270746 3.769074 2.416085 6.524964 6.219535 1.395195 7.517403 1.393226 7.387080 0.000000 2.442502 5.720836 5.304541 5.304896 3.921203 2.431945 5.074318 2.673536 4.154697 2.154222 4.919126 3.402714 2.686233 4.647250 5.082571 1.087413 3.880340 6.301241 2.161200 6.425395 3.404791 6.943072 0.000000 5.715369 2.520034 7.903444 7.902578 4.759078 5.671277 7.354107 4.575198 4.945019 3.414173 4.185456 2.173019 4.665033 2.717801 6.328020 3.879459 1.086738 5.116058 3.391828 6.973432 2.141205 6.458303 4.966871 0.000000 5.753205 2.520623 6.005226 6.003868 9.108001 9.025667 5.300726 8.392836 3.414267 4.945488 2.173350 4.186005 4.665279 2.718424 3.879278 6.328515 5.116704 1.086661 6.974117 3.391277 6.458977 2.140698 7.041686 5.026392 0.000000 4.907881 6.062182 3.180616 3.179366 10.654952 9.657510 2.606421 9.572287 3.413316 5.942307 3.881241 6.222755 4.651506 5.358305 2.166464 7.134801 7.597989 3.394008 8.356184 1.087736 8.557451 2.141987 7.235205 8.060728 4.274592 0.000000 6.038496 4.822844 8.699230 8.698502 2.456609 3.943280 8.281169 2.695859 6.209645 3.880199 5.916350 3.391334 5.357463 4.618604 7.587054 3.414292 2.132382 7.102914 2.174733 8.539140 1.087105 8.328804 4.322140 2.425755 7.230789 9.591530 0.000000 6.096824 4.850945 5.191228 5.189776 10.819065 10.304503 4.545093 9.918043 3.879810 6.217290 3.404753 5.932287 5.357024 4.639209 3.400092 7.593291 7.122775 2.153742 8.550228 2.152481 8.345747 1.086281 8.028303 7.254747 2.458593 2.461258 9.249905 0.000000 0.5325053 0.1856830 0.1406288 -18.79790 -14.23768 -14.23528 -10.03319 -10.03278 -10.00885 -10.00354 -9.98090 -9.97341 -9.97182 -9.97037 -9.97014 -9.96567 -9.96433 -9.96406 -9.96006 -9.95962 -1.16731 -1.16528 -1.02295 -1.02093 -0.99592 -0.99438 -0.87130 -0.86344 -0.80932 -0.79061 -0.76801 -0.74720 -0.70248 -0.69378 -0.65396 -0.64269 -0.60793 -0.58742 -0.54933 -0.54535 -0.53373 -0.51179 -0.51160 -0.50426 -0.49376 -0.48579 -0.47677 -0.46881 -0.46155 -0.45577 -0.44957 -0.44107 -0.43544 -0.41980 -0.40964 -0.40874 -0.40042 -0.39447 -0.38291 -0.37584 -0.36659 -0.35921 -0.30353 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2.554994 7.258858 9.712193 0.000000 6.196808 4.891951 5.236537 5.236517 10.946076 10.428393 4.626304 10.046562 3.948417 6.282160 3.442381 5.983691 5.444042 4.676284 3.424560 7.672813 7.184512 2.177399 8.607875 2.171857 8.424211 1.094032 8.126847 7.255219 2.536761 2.514556 9.368299 0.000000 0.5123376 0.1796859 0.1360349 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= 223 223 223 223 223 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 10440 NPrTT= 55758 LenC2= 8893 LenP2D= 29342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.47D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 223 223 223 223 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1095.84651148146 -1095.89834589425 -0.051834412793 -1085.76045454632 10.137891347928 -1095.73356399125 -9.973109444933 -1093.10280319820 2.630760793050 -1096.37085540571 -3.268052207508 -1096.34868721567 0.022168190041 -1096.38012400467 -0.031436788996 -1096.42096415825 -0.040840153585 -1096.42331495742 -0.002350799163 -1096.42372640871 -0.000411451293 -1096.42375782212 -0.000031413414 -1096.42376684208 -0.000009019957 -1096.42377946608 -0.000012624004 -1096.42378307663 -0.000003610548 -1096.42384832404 -0.000065247409 -1096.42384738480 0.000000939237 -1096.42384872091 -0.000001336105 -1096.42384856988 0.000000151028 -1096.42384876006 -0.000000190182 -1096.42384878436 -0.000000024299 -1096.42384878500 -0.000000000646 -1096.42384878507 -0.000000000064 -1096.42384878509 -0.000000000018 -1096.42384878508 0.000000000008 -1096.42384879 25 1.093316909120e+03 -5.933010160779e+03 2.058647676583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777784. IVT= 183326 IEndB= 183326 NGot= 4160749568 MDV= 3795296337 LenX= 3795296337 LenY= 3795242072 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56007041e+00 -2.54823739e+00 1.35957572e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.008298754 0.064055839 0.000039965 0.002774645 -0.065403505 -0.000042960 -0.005785193 0.011113985 0.046738035 -0.005725797 0.011021795 -0.046746345 0.039851638 -0.031582028 -0.000021767 -0.011131285 0.048356581 0.000006447 0.010879356 0.017287858 0.000039883 0.007228539 0.007293558 -0.000006921 0.008716879 0.015867092 -0.000057457 0.002079021 -0.001061518 -0.000044879 -0.002720285 -0.005461554 0.000053880 -0.000828467 -0.007494805 0.000066639 0.010776211 -0.037320764 0.000031601 -0.001567402 0.037329833 -0.000051219 -0.008582880 -0.029563842 -0.000019307 -0.001330094 0.013634054 0.000035133 0.006725625 -0.004033343 -0.000030672 -0.004821710 -0.011139272 -0.000002898 -0.029716981 -0.012974487 -0.000024353 -0.013034917 0.005710773 0.000010725 0.007677711 -0.020237894 0.000025457 -0.003465546 -0.007173325 -0.000003783 -0.000213656 0.004450599 0.000000873 -0.004435820 -0.004584203 0.000008354 0.006025331 -0.004521228 0.000004421 -0.002873793 0.005138478 -0.000005251 0.006487306 0.003429379 -0.000001889 -0.004689682 -0.002138055 -0.000001711 0.065403505 0.017390306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1096.44886204673 -1096.44893933126 -0.000077284532 -1096.44891853595 0.000020795304 -1096.44894127466 -0.000022738707 -1096.44894452896 -0.000003254300 -1096.44901881092 -0.000074281962 -1096.44901852123 0.000000289695 -1096.44901876809 -0.000000246856 -1096.44901866577 0.000000102312 -1096.44901912563 -0.000000459858 -1096.44901916854 -0.000000042913 -1096.44901916933 -0.000000000784 -1096.44901916936 -0.000000000030 -1096.44901916941 -0.000000000051 -1096.44901916938 0.000000000035 -1096.44901917 15 1.091683467309e+03 -5.871109277802e+03 2.028848653898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777784. IVT= 183326 IEndB= 183326 NGot= 4160749568 MDV= 3795296337 LenX= 3795296337 LenY= 3795242072 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825800 -18.825796 -18.824533 -18.824323 -18.802785 -18.802252 -14.234651 -14.234539 -10.039830 -10.039194 -10.013828 -10.010384 -9.987703 -9.980692 -9.980339 -9.979902 -9.974911 -9.972333 -9.970312 -9.969655 -9.966259 -9.963904 -1.134096 -1.133815 -0.998994 -0.996702 -0.980057 -0.979301 -0.859861 -0.852701 -0.794567 -0.773712 -0.759072 -0.745454 -0.692761 -0.683996 -0.649895 -0.637962 -0.603530 -0.584737 -0.548336 -0.544009 -0.530161 -0.506497 -0.501537 -0.492606 -0.488466 -0.479813 -0.473514 -0.465653 -0.456831 -0.455133 -0.439433 -0.438246 -0.437505 -0.420227 -0.407938 -0.401100 -0.397553 -0.389699 -0.383182 -0.374822 -0.360822 -0.360466 -0.301608 -0.294927 -0.293240 -0.291165 -0.288584 -0.284288 -0.279289 -0.273381 -0.261614 -0.257736 -0.254161 -0.250696 -0.182269 -0.159673 -0.146923 -0.131603 -0.097057 -0.088215 -0.036403 -0.031586 0.024843 0.034182 0.043189 0.075717 0.084047 0.090260 0.096842 0.103522 0.103830 0.113215 0.123680 0.126258 0.139367 0.147483 0.150797 0.164280 0.170338 0.185526 0.193253 0.198617 0.205900 0.209964 0.216109 0.218957 0.226161 0.232761 0.240643 0.251688 0.257934 0.260750 0.267257 0.271930 0.283712 0.289976 0.295683 0.301444 0.307136 0.314505 0.317457 0.318973 0.331173 0.332379 0.336039 0.339910 0.345328 0.354981 0.360718 0.370234 0.371927 0.380545 0.384564 0.409611 0.416516 0.416554 0.439294 0.455345 0.458397 0.461912 0.464998 0.473801 0.491654 0.503051 0.506525 0.514605 0.522255 0.526894 0.529668 0.542695 0.562967 0.566971 0.572935 0.575359 0.583194 0.602915 0.614761 0.629800 0.637645 0.645680 0.659545 0.667775 0.682437 0.696513 0.714950 0.718559 0.723723 0.745859 0.747125 0.761057 0.779265 0.785319 0.803469 0.832056 0.837376 0.847118 0.857165 0.878513 0.891132 0.902787 0.916304 0.931426 0.961408 0.973492 1.001519 1.009645 1.025582 1.059205 1.071498 1.102802 1.114660 1.131293 1.148448 1.172835 1.190210 1.220160 1.240361 1.286362 1.334876 1.358356 1.411096 1.431335 1.529023 1.599951 1.656074 1.670657 1.737718 1.752484 22.174571 22.391082 22.455280 22.511794 22.534192 22.545732 22.569173 22.616173 22.650647 22.664917 22.671085 22.689375 22.739692 22.741020 31.303297 31.319769 41.425634 41.463224 41.497906 41.504004 41.532759 41.536052 29.116166 29.116715 29.116561 29.116706 29.116835 29.116406 22.046699 22.047219 15.953573 15.953930 15.952867 15.953936 15.951829 15.951740 15.951698 15.951994 15.954038 15.953754 15.952370 15.955210 15.953514 15.953546 2.507181 2.500795 2.589902 2.621105 2.834562 2.819587 1.619789 1.573937 1.750372 1.812392 1.725841 1.687871 1.923298 1.952399 1.863474 1.569639 1.823900 1.602799 1.987226 1.479004 2.107913 1.990777 2.088495 1.700471 1.684553 1.557421 1.683584 2.498855 2.248069 1.629419 1.190009 1.520716 1.445309 1.837073 2.265179 1.776477 1.552203 1.075427 1.472267 1.646718 1.407902 1.743364 1.464446 1.836091 1.816968 1.676568 2.064200 1.863018 2.394571 2.426234 2.587383 2.399978 2.384546 2.423151 2.004453 2.281340 2.847936 1.747136 1.570912 1.718991 2.015132 1.855451 2.820031 3.001978 1.915268 1.780823 1.922825 1.419801 2.191167 1.523243 1.791594 1.857729 1.828133 1.716726 2.295786 2.101023 2.107162 1.601980 1.955003 1.894620 1.946943 1.435830 1.253353 1.792305 3.209765 2.396064 1.645089 1.329350 2.458871 1.332731 1.449216 1.325759 1.809221 2.349534 2.015046 1.947404 1.449690 1.785190 2.011937 1.433800 2.037399 1.701111 2.010969 1.471973 1.599306 1.685958 1.851733 1.942243 2.331419 1.517002 2.449608 2.072453 1.606502 2.466321 1.656272 1.975476 2.114765 1.600077 2.431842 2.955103 2.841802 2.164529 2.121950 2.438519 2.345903 1.922475 1.814776 2.420081 2.429559 2.486938 2.899021 1.823915 2.538742 2.661841 2.925182 2.512104 2.647513 2.567849 2.540557 2.695593 2.603617 2.417394 2.229277 2.541060 2.320803 2.619876 2.236962 2.606743 2.305997 2.241451 2.578821 2.322402 2.277635 2.370422 2.583682 2.629416 2.561723 2.531912 2.703673 2.739625 2.804161 2.816336 2.627313 2.888059 2.835930 2.832133 2.530295 2.894517 2.985003 3.071917 2.706542 3.106187 3.046647 2.885696 2.997510 3.136898 2.778487 3.117483 3.303899 3.972291 3.027144 3.174025 4.836957 5.021521 5.278917 5.179331 5.354749 5.288277 57.415068 57.407055 57.414193 57.407861 57.404701 57.410095 57.411044 57.404550 57.403577 57.396181 57.394720 57.395726 57.388559 57.380249 80.066815 80.066910 105.851553 105.848212 105.840903 105.843203 105.838903 105.837987 1.091683467309D+03 PT1923.500S Tue Jun 6 20:07:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N N C C C C C C C C C C C C C C H H H H H H -0.143077 -0.147321 -0.143856 -0.144067 -0.185174 -0.177545 -0.007332 0.028136 0.052711 0.303265 0.317386 0.279840 -0.151604 -0.210819 0.328496 -0.523030 -0.351876 -0.394184 0.420820 -0.333520 -0.398334 -0.204529 0.346416 0.300770 0.300335 0.273638 0.303363 0.261091 0.00000 -18.80225 -14.23465 -14.23454 -10.03983 -10.03919 -10.01383 -10.01038 -9.98770 -9.98069 -9.98034 -9.97990 -9.97491 -9.97233 -9.97031 -9.96965 -9.96626 -9.96390 -1.13410 -1.13382 -0.99899 -0.99670 -0.98006 -0.97930 -0.85986 -0.85270 -0.79457 -0.77371 -0.75907 -0.74545 -0.69276 -0.68400 -0.64989 -0.63796 -0.60353 -0.58474 -0.54834 -0.54401 -0.53016 -0.50650 -0.50154 -0.49261 -0.48847 -0.47981 -0.47351 -0.46565 -0.45683 -0.45513 -0.43943 -0.43825 -0.43750 -0.42023 -0.40794 -0.40110 -0.39755 -0.38970 -0.38318 -0.37482 -0.36082 -0.36047 -0.30161 -0.29493 -0.29324 -0.29117 -0.28858 -0.28429 -0.27929 -0.27338 -0.26161 -0.25774 -0.25416 -0.25070 -0.18227 -0.15967 -0.14692 -0.13160 -0.09706 -0.08822 -0.03640 -0.03159 0.02484 0.03418 0.04319 0.07572 0.08405 0.09026 0.09684 0.10352 0.10383 0.11321 0.12368 0.12626 0.13937 0.14748 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13257 0.85907 0.98060 0.87825 1.35086 1.05639 0.94471 0.42127 0.19582 0.33858 1.13256 0.85911 0.97947 0.86916 1.35277 1.05562 0.94675 0.42699 0.20596 0.34269 1.13281 0.85873 0.99886 0.92363 1.03151 1.26738 0.97191 0.35491 0.39112 0.22358 1.13281 0.85873 0.99886 0.92363 1.03155 1.26747 0.97177 0.35494 0.39119 0.22351 1.13278 0.85880 0.99347 0.93039 1.00734 1.24199 1.03224 0.25039 0.37715 0.36555 1.13278 0.85879 0.99471 0.92986 1.37403 0.87725 1.02880 0.44326 0.17861 0.36109 1.15967 0.83051 0.89109 0.66961 0.96836 0.99465 0.94151 0.30643 0.17638 0.05986 1.15966 0.83046 0.89490 0.64644 0.98604 0.96029 0.96207 0.14144 0.08325 0.31078 1.17432 0.81368 0.74913 0.52032 0.90199 0.92118 0.79181 0.00502 -0.20316 0.22493 1.17433 0.81368 0.75008 0.50797 0.91552 0.91946 0.77681 -0.09408 -0.30963 0.23060 1.17435 0.81370 0.75214 0.50130 0.92035 0.91188 0.77474 -0.08215 -0.29502 0.22865 1.17436 0.81368 0.75441 0.50350 0.92271 0.91887 0.76122 -0.03057 -0.31766 0.21843 1.17453 0.81360 0.78450 0.38239 0.93295 0.86538 0.69898 0.25709 0.07070 0.17519 1.17455 0.81360 0.78482 0.39651 0.93731 0.86503 0.68758 0.29538 0.07649 0.18344 1.17438 0.81374 0.76737 0.36949 0.95402 0.78877 0.82419 -0.10912 -0.08061 0.19197 1.17436 0.81387 0.75503 0.61211 0.90733 0.99425 0.71510 0.13673 0.21227 0.17879 1.17438 0.81395 0.75529 0.57958 0.90854 0.97693 0.72579 0.02180 0.18287 0.20567 1.17439 0.81395 0.75706 0.57983 0.91239 0.97552 0.72126 0.06214 0.19410 0.19857 1.17442 0.81389 0.76911 0.38437 0.83159 0.90934 0.82449 -0.11323 -0.22630 0.22445 1.17439 0.81402 0.75790 0.56541 0.93915 0.92868 0.74516 0.12427 0.04509 0.21946 1.17439 0.81398 0.75634 0.59215 0.97532 0.90972 0.72422 0.16359 0.06291 0.20590 1.17442 0.81410 0.75893 0.54275 0.95048 0.91997 0.73184 0.09840 -0.00771 0.22757 0.49852 0.15886 0.50718 0.19187 0.50762 0.19108 0.50898 0.21881 0.50447 0.19400 0.51238 0.22959 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N N C C C C C C C C C C C C C C H H H H H H -0.158134 -0.171081 -0.154425 -0.154463 -0.190095 -0.179169 0.001929 0.024672 0.100785 0.315247 0.300051 0.281031 -0.155315 -0.214703 0.305799 -0.499853 -0.344797 -0.389212 0.407871 -0.313525 -0.378517 -0.210751 0.342623 0.300954 0.301309 0.272205 0.301536 0.258028 0.00000 -1.40506127e+00 -2.47998145e+00 4.48929994e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5713 -6.3035 0.0011 7.2449 -124.7428 -143.4214 -126.3855 4.1968 0.0077 -0.0005 6.7738 -11.9048 5.1310 4.1968 0.0077 -0.0005 -249.3544 -26.3487 0.0457 16.2147 -114.9532 0.0340 21.5946 -2.0088 0.0204 -0.0011 -7123.8130 -2552.1207 -208.9894 -79.1532 0.0373 80.5704 -0.0097 -0.2495 0.0231 -1566.5356 -1196.6047 -442.8219 0.0506 -0.0658 35.8057 0 -1096.4490192 4.327E-9 3.344E-4 5.0361319,-8.8509327,3.8148008,3.1202322,0.0057053,-0.00038 C01 [X(C14H6N2O6)] -1.4050613 -2.4799815 0.0004489 @ -0.000116277 -0.000115016 -0.000026858 -0.000007443 0.000079974 0.000023174 0.000096480 -0.000415488 -0.000848537 0.000104898 -0.000422206 0.000856660 -0.000746781 0.000593791 0.000056829 0.000214665 -0.001068213 0.000056449 -0.000089631 0.001241958 0.000000313 0.001158334 0.000913495 -0.000160580 -0.000135932 0.000438785 -0.000024376 -0.000204922 -0.000124697 -0.000022149 0.000113681 -0.000319721 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AuxInfo=1/0/N:22,18,20,21,17,16,19,12,11,10,15,9,14,13,8,7,2,1,5,6,3,4/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;s5s6;;;s9;s10;s1s9s10;s2s11s12;s7s9;s10;s12;s11;s8s16;s15;s17s19;s18s20;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000074147 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H6N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.1595999999998 0 1 AuxInfo=1/0/N:22,18,20,21,17,16,19,12,11,10,15,9,14,13,8,7,2,1,5,6,3,4/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;s5s6;;;s9;s10;s1s9s10;s2s11s12;s7s9;s10;s12;s11;s8s16;s15;s17s19;s18s20;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1757.inp" -scrdir="/scratch/" chk=000074147-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074147 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001250 0.000334 0.005378 0.001517 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.537690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.1281695020 232 552 232 76 76 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1595999999998 AuxInfo=1/0/N:22,18,20,21,17,16,19,12,11,10,15,9,14,13,8,7,2,1,5,6,3,4/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;s5s6;;;s9;s10;s1s9s10;s2s11s12;s7s9;s10;s12;s11;s8s16;s15;s17s19;s18s20;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511322 0.000000 3.077296 6.877099 0.000000 3.077797 6.876707 2.290550 0.000000 6.399688 7.013505 9.320666 9.320182 0.000000 4.939573 7.380263 7.831355 7.830977 2.283974 0.000000 2.672820 6.216056 1.285245 1.285262 8.998137 7.611480 0.000000 5.158269 6.517919 8.095984 8.095733 1.290585 1.288560 7.788614 0.000000 2.411945 3.701981 3.302031 3.301899 7.362959 6.543257 2.550187 6.316072 0.000000 2.408369 3.693154 5.010066 5.009846 4.803468 4.184602 4.489952 3.785668 2.559561 0.000000 3.698578 2.413308 4.550458 4.550242 7.504193 7.111754 3.829706 6.631540 1.428207 2.927175 0.000000 3.697506 2.409813 5.910404 5.910112 5.014330 5.023949 5.324923 4.288461 2.937033 1.424672 2.563928 0.000000 1.267373 4.243968 3.571598 3.571487 6.127377 5.098578 2.995892 4.994057 1.495631 1.496603 2.545356 2.549530 0.000000 4.242115 1.269207 5.761293 5.761051 6.474884 6.493981 5.098581 5.784072 2.549709 2.540301 1.498597 1.495770 2.974761 0.000000 2.898057 4.847028 2.369685 2.369700 8.643738 7.606805 1.493201 7.533090 1.418155 3.874289 2.433894 4.354788 2.541712 3.824531 0.000000 2.828086 4.866360 5.754745 5.754544 3.645158 2.771665 5.360705 2.493472 3.846531 1.413588 4.340580 2.457647 2.501272 3.832984 5.039629 0.000000 4.869003 2.844268 7.262782 7.262445 4.171814 4.804591 6.715997 3.782176 4.354005 2.461201 3.858867 1.417033 3.842902 2.511667 5.771593 2.839715 0.000000 4.881349 2.826997 5.008375 5.008195 8.850294 8.526196 4.297365 8.021790 2.470878 4.341822 1.415050 3.848306 3.844089 2.499684 2.806451 5.755355 5.009929 0.000000 4.231558 5.056726 7.118972 7.118701 2.380732 2.382742 6.724040 1.491056 4.982761 2.423214 5.175891 2.797415 3.786160 4.293071 6.277422 1.404821 2.422677 6.553030 0.000000 4.305487 5.077393 3.158319 3.158429 9.836088 8.941998 2.454797 8.782133 2.473477 5.032634 2.828574 5.221801 3.844257 4.326498 1.407908 6.300439 6.603024 2.443097 7.455603 0.000000 5.096730 4.249014 7.800245 7.799915 2.767332 3.653074 7.331191 2.499173 5.216632 2.841965 5.013566 2.449641 4.338396 3.808373 6.612368 2.471985 1.405164 6.270611 1.414464 7.613706 0.000000 5.124535 4.235267 4.444505 4.444461 9.923607 9.345788 3.765354 8.992825 2.854401 5.216267 2.448764 5.012497 4.350031 3.802754 2.434145 6.597198 6.277443 1.408452 7.569366 1.412438 7.462048 0.000000 2.505320 5.832283 5.469472 5.469349 3.995619 2.454732 5.175999 2.716183 4.187577 2.179451 4.970382 3.450814 2.703173 4.716943 5.167823 1.093703 3.933409 6.369518 2.182225 6.523898 3.463018 7.034046 0.000000 5.821457 2.493456 8.015744 8.015385 4.851187 5.786461 7.440370 4.678693 4.960339 3.440843 4.173093 2.161974 4.709318 2.685508 6.349680 3.933327 1.093992 5.096213 3.428226 6.998621 2.183285 6.457532 5.027024 0.000000 5.824631 2.458794 6.078507 6.078299 9.132563 9.067515 5.391328 8.429337 3.446634 4.934514 2.157512 4.146469 4.701765 2.660104 3.900045 6.328527 5.081126 1.093990 6.939254 3.445644 6.437213 2.190521 7.063090 4.929769 0.000000 4.958425 6.150707 3.165230 3.165459 10.794458 9.768083 2.625577 9.699277 3.456337 6.001616 3.922797 6.286728 4.711244 5.420811 2.170082 7.206325 7.678348 3.440440 8.419941 1.094316 8.653346 2.186478 7.321532 8.091697 4.362263 0.000000 6.159073 4.934688 8.879793 8.879444 2.414318 3.967829 8.423868 2.688680 6.289504 3.934268 6.000809 3.453533 5.430405 4.701774 7.692048 3.447718 2.191980 7.196989 2.170448 8.661646 1.092875 8.440165 4.346574 2.554994 7.258858 9.712192 0.000000 6.196808 4.891950 5.236537 5.236517 10.946076 10.428392 4.626305 10.046562 3.948417 6.282160 3.442381 5.983690 5.444042 4.676284 3.424560 7.672813 7.184512 2.177398 8.607875 2.171857 8.424210 1.094033 8.126847 7.255218 2.536760 2.514556 9.368298 0.000000 C14H6N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1595999999998 AuxInfo=1/0/N:22,18,20,21,17,16,19,12,11,10,15,9,14,13,8,7,2,1,5,6,3,4/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;s5s6;;;s9;s10;s1s9s10;s2s11s12;s7s9;s10;s12;s11;s8s16;s15;s17s19;s18s20;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5123376 0.1796859 0.1360349 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= 10440 NPrTT= 55758 LenC2= 8893 LenP2D= 29342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.47D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 223 223 223 223 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1095.83508272941 -1095.87903604635 -0.043953316938 -1086.15483901071 9.724197035641 -1095.63885642445 -9.484017413747 -1092.91652550112 2.722330923339 -1096.39667168674 -3.480146185628 -1096.35553795351 0.041133733233 -1096.39094186616 -0.035403912647 -1096.44631168434 -0.055369818180 -1096.44824724984 -0.001935565505 -1096.44883831291 -0.000591063072 -1096.44888821935 -0.000049906440 -1096.44889234173 -0.000004122380 -1096.44889499599 -0.000002654260 -1096.44890326893 -0.000008272931 -1096.44902819918 -0.000124930255 -1096.44902560604 0.000002593143 -1096.44902863507 -0.000003029030 -1096.44902847479 0.000000160278 -1096.44902872116 -0.000000246366 -1096.44902875820 -0.000000037044 -1096.44902876109 -0.000000002894 -1096.44902876114 -0.000000000041 -1096.44902876126 -0.000000000126 -1096.44902876126 -0.000000000002 -1096.44902876129 -0.000000000025 -1096.44902876 26 1.091683441902e+03 -5.871109326338e+03 2.028848686173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778160. IVT= 183702 IEndB= 183702 NGot= 4160749568 MDV= 3795295961 LenX= 3795295961 LenY= 3795241696 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603079. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.36D-14 1.15D-09 XBig12= 9.56D+02 1.66D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.36D-14 1.15D-09 XBig12= 7.03D+02 7.64D+00. 84 vectors produced by pass 2 Test12= 1.36D-14 1.15D-09 XBig12= 1.98D+00 3.36D-01. 84 vectors produced by pass 3 Test12= 1.36D-14 1.15D-09 XBig12= 2.98D-03 5.35D-03. 83 vectors produced by pass 4 Test12= 1.36D-14 1.15D-09 XBig12= 7.70D-07 9.21D-05. 33 vectors produced by pass 5 Test12= 1.36D-14 1.15D-09 XBig12= 1.08D-10 9.72D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.15D-09 XBig12= 3.86D-14 2.22D-08. 2 vectors produced by pass 7 Test12= 1.36D-14 1.15D-09 XBig12= 2.28D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 457 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.175 -1.609 224.560 -0.008 0.005 83.919 571.454 33.677 642.702 0.011 0.058 204.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1729.600S Tue Jun 6 20:11:39 2017 -18.82580 -18.82580 -18.82453 -18.82432 -18.80278 -18.80225 -14.23465 -14.23454 -10.03983 -10.03919 -10.01383 -10.01038 -9.98770 -9.98069 -9.98034 -9.97990 -9.97491 -9.97233 -9.97031 -9.96965 -9.96626 -9.96390 -1.13410 -1.13382 -0.99899 -0.99670 -0.98006 -0.97930 -0.85986 -0.85270 -0.79457 -0.77371 -0.75907 -0.74545 -0.69276 -0.68400 -0.64989 -0.63796 -0.60353 -0.58474 -0.54834 -0.54401 -0.53016 -0.50650 -0.50154 -0.49261 -0.48847 -0.47981 -0.47351 -0.46565 -0.45683 -0.45513 -0.43943 -0.43825 -0.43750 -0.42023 -0.40794 -0.40110 -0.39755 -0.38970 -0.38318 -0.37482 -0.36082 -0.36047 -0.30161 -0.29493 -0.29324 -0.29116 -0.28859 -0.28429 -0.27929 -0.27338 -0.26161 -0.25774 -0.25416 -0.25070 -0.18227 -0.15967 -0.14692 -0.13160 -0.09706 -0.08822 -0.03640 -0.03159 0.02484 0.03418 0.04319 0.07572 0.08405 0.09026 0.09684 0.10352 0.10383 0.11322 0.12368 0.12626 0.13937 0.14748 0.15080 0.16428 0.17034 0.18553 0.19325 0.19862 0.20590 0.20997 0.21611 0.21896 0.22617 0.23276 0.24064 0.25169 0.25794 0.26075 0.26726 0.27193 0.28371 0.28998 0.29569 0.30145 0.30714 0.31451 0.31746 0.31897 0.33117 0.33238 0.33604 0.33991 0.34533 0.35499 0.36072 0.37024 0.37193 0.38055 0.38456 0.40961 0.41652 0.41656 0.43929 0.45534 0.45840 0.46191 0.46500 0.47380 0.49165 0.50305 0.50652 0.51461 0.52226 0.52689 0.52967 0.54270 0.56297 0.56697 0.57293 0.57536 0.58320 0.60291 0.61476 0.62980 0.63764 0.64568 0.65954 0.66777 0.68243 0.69651 0.71495 0.71856 0.72372 0.74586 0.74712 0.76106 0.77926 0.78532 0.80347 0.83206 0.83738 0.84712 0.85716 0.87851 0.89113 0.90279 0.91630 0.93143 0.96141 0.97349 1.00151 1.00964 1.02558 1.05920 1.07149 1.10281 1.11466 1.13129 1.14845 1.17283 1.19021 1.22016 1.24036 1.28636 1.33488 1.35836 1.41110 1.43134 1.52903 1.59995 1.65607 1.67066 1.73772 1.75248 22.17457 22.39108 22.45528 22.51179 22.53419 22.54573 22.56917 22.61617 22.65065 22.66492 22.67109 22.68937 22.73969 22.74102 31.30330 31.31977 41.42563 41.46322 41.49791 41.50400 41.53276 41.53605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N N C C C C C C C C C C C C C C H H H H H H -0.158132 -0.171084 -0.154426 -0.154464 -0.190092 -0.179168 0.001927 0.024667 0.100880 0.315216 0.299987 0.281021 -0.155308 -0.214670 0.305794 -0.499836 -0.344796 -0.389196 0.407866 -0.313561 -0.378513 -0.210756 0.342615 0.300951 0.301306 0.272208 0.301535 0.258027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O N N C C C C C C C C C C C C C C -0.158132 -0.171084 -0.154426 -0.154464 -0.190092 -0.179168 0.001927 0.024667 0.100880 0.315216 0.299987 0.281021 -0.155308 -0.214670 0.305794 -0.157221 -0.043845 -0.087890 0.407866 -0.041352 -0.076978 0.047271 0.00000 -1.37248440e+00 2.49815616e+00 -4.49139189e-04 3.02175207e+02 -1.60942893e+00 2.24559854e+02 -8.21166073e-03 5.41977408e-03 8.39194109e+01 -0.0007 0.0005 0.0007 2.6828 5.4995 6.0884 21.2333 41.5100 53.0767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9926 41.4859 53.0274 86.7242 89.2555 102.0803 147.6450 160.0044 167.9707 181.6824 251.4088 262.0673 282.7101 303.4913 315.5424 353.3030 369.4448 418.6571 421.2591 435.0608 458.1043 496.2095 500.9850 516.3662 577.7358 621.8673 642.4034 647.0166 659.4650 683.0254 703.6590 704.3276 715.0292 747.8748 768.4452 811.8916 815.8898 832.1638 862.5536 905.5146 939.6696 952.6190 969.6948 986.4824 1012.2101 1019.7386 1064.2975 1075.3463 1110.7686 1139.3984 1162.9838 1181.9157 1198.3436 1210.7892 1242.3790 1249.9609 1275.4225 1303.2048 1372.5847 1388.1649 1389.0616 1409.0829 1423.7513 1439.5158 1445.4192 1464.1359 1543.2528 1553.9360 1572.4845 1596.2720 1600.9946 1618.0113 3154.7447 3165.1818 3166.6137 3177.6089 3180.3684 3187.6549 13.7998 7.7090 14.8403 8.2175 11.8682 13.4715 6.4143 6.6357 12.0546 6.2636 8.5582 6.4913 11.4454 10.0414 7.7695 6.2420 11.3629 8.4657 4.7824 3.7608 11.7227 8.8639 4.7296 8.3964 5.3533 8.5047 7.2508 5.4859 9.6401 7.9189 10.0288 4.8940 3.3656 9.8235 7.3283 8.6869 1.5520 8.4488 2.0961 2.1459 6.7195 1.4716 6.0877 1.5064 1.3693 1.3774 2.0469 2.1455 2.2518 3.3015 1.7291 2.2878 1.6079 6.9115 1.8996 3.9536 2.6582 4.2402 10.7955 14.6452 10.3337 6.7886 5.5398 3.5691 2.7652 2.8768 10.8122 9.1812 7.5888 7.0173 9.1573 8.1532 1.0878 1.0905 1.0927 1.0925 1.1000 1.0961 0.0036 0.0078 0.0246 0.0364 0.0557 0.0827 0.0824 0.1001 0.2004 0.1218 0.3187 0.2627 0.5390 0.5449 0.4558 0.4591 0.9138 0.8742 0.5000 0.4194 1.4495 1.2859 0.6994 1.3190 1.0528 1.9378 1.7630 1.3531 2.4701 2.1767 2.9257 1.4304 1.0138 3.2372 2.5496 3.3737 0.6087 3.4472 0.9188 1.0367 3.4957 0.7869 3.3726 0.8637 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