Gaussian 09 GINC-KIMIK2076 CBGUSER 000232587 EM64L-G09RevD.01 20-Dec-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 278.15619999999984 0 1 AuxInfo=1/0/N:20,21,18,19,15,17,16,11,12,10,14,9,13,6,8,7,1,4,5,2,3/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s6s9;;s6s11;s1s9s11;s7s9;s10;s8s15;s14s16;s11;s12;s18;s19s20;s6;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2041.inp" -scrdir="/scratch/" chk=000232587.chk nprocshared=4 mem=3GB #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 000232587 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 6 6 7 8 9 9 9 10 11 11 11 12 14 15 15 16 17 18 18 19 19 20 20 21 13 7 7 8 8 10 12 22 14 16 10 13 14 15 12 13 18 19 17 16 23 17 24 20 25 21 26 21 27 28 1.2131 1.2112 1.2112 1.2182 1.2153 1.4005 1.4141 1.0201 1.5137 1.4989 1.4177 1.4992 1.4064 1.4217 1.4088 1.4749 1.412 1.4136 1.3904 1.3844 1.0962 1.4061 1.0982 1.3882 1.097 1.3896 1.0873 1.4072 1.0896 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 2 2 3 4 4 5 10 10 13 6 6 9 12 12 13 6 6 11 1 1 9 7 7 9 10 10 16 8 8 15 14 14 16 11 11 20 12 12 21 18 18 21 19 19 20 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 22 22 3 14 14 5 16 16 13 14 14 9 15 15 13 18 18 11 19 19 9 11 11 9 17 17 16 23 23 15 17 17 16 24 24 20 25 25 21 26 26 21 27 27 20 28 28 121.6871 119.2577 119.0552 127.693 116.0864 116.0866 125.8536 116.8495 117.2969 120.0054 117.7152 122.2795 121.0063 118.3162 120.6775 121.9717 118.7575 119.2708 119.7012 119.3503 120.9486 121.637 122.7346 115.6284 121.4388 115.872 122.6892 118.7139 121.1312 120.1549 118.9542 118.817 122.2288 117.9754 122.1656 119.859 120.5054 118.3165 121.1781 118.8753 120.821 120.3037 120.0301 120.2574 119.7125 120.8831 119.6868 119.43 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 22 22 10 10 22 22 2 2 3 3 4 4 5 5 13 13 14 14 10 10 14 14 10 10 13 13 6 6 9 9 13 13 18 18 12 12 18 18 12 12 13 13 6 6 11 11 7 7 9 9 10 10 23 23 8 8 15 15 11 11 25 25 12 12 26 26 18 18 27 27 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 9 15 9 15 11 19 11 19 9 17 9 17 15 17 15 17 6 15 6 15 1 11 1 11 7 17 7 17 16 23 16 23 6 19 6 19 1 9 1 9 20 25 20 25 21 26 21 26 16 24 16 24 8 17 8 17 14 24 14 24 21 27 21 27 20 28 20 28 19 28 19 28 0.0011 -179.999 179.9994 -0.0007 -0.0019 179.9983 179.9998 0.0 -91.9346 88.065 91.9446 -88.0558 -0.0059 179.9942 179.9922 -0.0077 0.0015 -179.9984 -179.9991 0.0009 179.9991 -0.0031 -0.0002 179.9976 179.9987 -0.0009 -0.002 179.9984 179.9997 -0.0006 -0.0004 179.9994 0.0 179.9998 -179.9997 0.0001 -179.9999 0.0024 -0.0001 -179.9978 -0.0001 179.9999 -179.9999 0.0001 179.9998 -0.0003 -0.0001 179.9998 -179.9993 0.0006 0.0004 -179.9997 179.9998 -0.0002 0.0001 -180.0 -179.9998 0.0003 0.0002 -179.9997 0.0001 179.9999 -179.9999 -0.0001 0.0 179.9999 -179.9998 0.0001 0.0 -180.0 -179.9999 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9870 NPrTT= 52465 LenC2= 8542 LenP2D= 28316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.68D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00384 0.00384 0.00935 0.01172 0.01514 0.01559 0.01593 0.01632 0.01643 0.01721 0.01743 0.01833 0.01851 0.02018 0.02024 0.02037 0.02059 0.02082 0.02109 0.02124 0.02125 0.02167 0.02168 0.08836 0.15723 0.15986 0.16000 0.16000 0.16000 0.16001 0.16012 0.21283 0.22006 0.22575 0.23012 0.23602 0.24072 0.24587 0.24963 0.24997 0.25000 0.25000 0.25000 0.25001 0.25006 0.26327 0.26859 0.27932 0.31780 0.32400 0.33880 0.34012 0.34101 0.34398 0.34514 0.34860 0.35126 0.38039 0.40186 0.40742 0.40854 0.42137 0.43124 0.43522 0.44100 0.44309 0.44617 0.44828 0.46226 0.46503 0.47272 0.47578 0.64478 0.96671 0.98179 0.99089 0.99385 RFO step: Lambda=-1.88530672D-05 EMin= 2.30000028D-03 1 2 3 0.00102954 0.00000140 0.00000000 0.00000128 0.00000055 0.00000055 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 2.40723 2.42668 2.42668 2.43817 2.43313 2.62664 2.64637 1.93099 2.83173 2.82129 2.71415 2.81525 2.68458 2.68484 2.69935 2.79867 2.68530 2.68589 2.64299 2.64250 2.06720 2.67124 2.06356 2.65110 2.06878 2.65369 2.07262 2.69020 2.06771 2.06967 2.15406 2.06483 2.06429 2.20493 2.03627 2.03627 2.17774 2.05363 2.05182 2.10413 2.04504 2.13401 2.08761 2.08661 2.10896 2.11357 2.07638 2.09323 2.08408 2.09887 2.10024 2.12011 2.14016 2.02292 2.11279 2.01634 2.15406 2.06740 2.13178 2.08400 2.06416 2.06972 2.14931 2.04160 2.14080 2.10079 2.10825 2.04819 2.12675 2.08663 2.09545 2.10110 2.08890 2.10128 2.09300 2.10596 2.08494 2.09228 0.00002 -3.14156 3.14158 0.00000 -0.00003 3.14155 -3.14159 -0.00001 -1.62439 1.51720 1.62456 -1.51703 -0.00015 3.14144 -3.14158 0.00002 0.00004 -3.14156 -3.14157 0.00001 -3.14151 -0.00009 0.00010 3.14152 3.14158 -0.00001 -0.00003 3.14156 3.14158 -0.00001 0.00000 -3.14159 -0.00003 3.14157 3.14158 -0.00001 3.14151 0.00009 -0.00010 -3.14152 0.00000 3.14159 -3.14157 0.00001 -3.14158 0.00001 0.00001 3.14159 -3.14158 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14158 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00055 -0.00065 -0.00065 -0.00061 -0.00044 0.00017 0.00018 -0.00009 -0.00074 -0.00074 -0.00052 -0.00031 -0.00032 -0.00034 -0.00034 -0.00047 -0.00021 -0.00023 -0.00035 0.00021 0.00008 -0.00004 0.00013 -0.00026 0.00003 -0.00012 -0.00012 -0.00020 -0.00003 -0.00002 -0.00018 0.00006 0.00011 -0.00056 0.00028 0.00027 -0.00107 0.00032 0.00075 0.00000 0.00015 -0.00015 0.00003 -0.00008 0.00005 0.00001 0.00004 -0.00005 -0.00002 -0.00007 0.00010 -0.00011 -0.00006 0.00017 -0.00004 0.00024 -0.00021 0.00013 -0.00014 0.00001 0.00019 0.00033 -0.00052 0.00039 -0.00030 -0.00009 -0.00007 0.00010 -0.00003 -0.00013 0.00010 0.00004 0.00003 -0.00004 0.00001 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00007 0.00007 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00031 0.00031 0.00026 0.00027 -0.00023 -0.00036 0.00008 -0.00070 -0.00053 0.00007 -0.00075 -0.00004 -0.00019 0.00003 -0.00057 -0.00018 -0.00020 -0.00025 -0.00012 0.00001 -0.00012 -0.00005 -0.00016 0.00002 -0.00015 0.00007 -0.00006 -0.00001 -0.00002 0.00023 -0.00012 -0.00011 -0.00092 0.00050 0.00050 -0.00113 0.00051 0.00062 0.00009 -0.00010 0.00001 -0.00036 0.00040 -0.00004 -0.00021 0.00016 0.00005 -0.00005 0.00027 -0.00022 -0.00003 -0.00026 0.00029 -0.00018 -0.00022 0.00039 -0.00024 0.00025 -0.00001 -0.00043 -0.00017 0.00060 -0.00061 0.00027 0.00034 -0.00004 -0.00014 0.00018 0.00013 -0.00020 0.00007 -0.00004 -0.00002 0.00006 0.00000 -0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00040 -0.00040 -0.00040 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00079 -0.00103 -0.00103 -0.00098 -0.00082 0.00071 0.00091 -0.00029 -0.00160 -0.00176 -0.00125 -0.00013 -0.00070 -0.00052 -0.00071 -0.00061 -0.00024 -0.00025 -0.00035 0.00063 0.00020 0.00011 0.00042 -0.00034 0.00006 -0.00008 -0.00041 -0.00037 -0.00008 -0.00003 -0.00086 0.00029 0.00057 -0.00111 0.00044 0.00044 -0.00255 0.00056 0.00198 -0.00014 0.00060 -0.00046 0.00057 -0.00072 0.00016 0.00019 -0.00005 -0.00014 0.00006 -0.00065 0.00059 -0.00038 0.00019 0.00019 0.00017 0.00130 -0.00147 0.00093 -0.00095 0.00002 0.00123 0.00142 -0.00265 0.00243 -0.00180 -0.00063 -0.00025 0.00065 -0.00040 -0.00066 0.00067 -0.00001 0.00018 -0.00016 -0.00002 0.00019 0.00019 -0.00038 -0.00007 -0.00011 0.00002 -0.00002 0.00007 0.00011 -0.00003 0.00001 -0.00137 -0.00139 0.00082 0.00080 0.00205 0.00205 -0.00188 -0.00188 -0.00008 -0.00005 -0.00005 -0.00002 -0.00042 0.00023 -0.00045 0.00020 -0.00002 0.00000 0.00001 0.00003 0.00006 0.00003 0.00002 -0.00001 0.00010 0.00006 0.00006 0.00003 0.00042 -0.00023 0.00045 -0.00020 -0.00002 0.00000 -0.00005 -0.00003 -0.00005 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00061 -0.00072 -0.00072 -0.00072 -0.00055 0.00047 0.00055 -0.00021 -0.00230 -0.00230 -0.00118 -0.00088 -0.00074 -0.00071 -0.00068 -0.00118 -0.00043 -0.00045 -0.00060 0.00051 0.00021 -0.00001 0.00037 -0.00050 0.00009 -0.00023 -0.00034 -0.00043 -0.00009 -0.00004 -0.00063 0.00017 0.00046 -0.00203 0.00095 0.00094 -0.00368 0.00107 0.00260 -0.00006 0.00050 -0.00044 0.00021 -0.00033 0.00012 -0.00002 0.00011 -0.00009 0.00001 -0.00038 0.00036 -0.00041 -0.00007 0.00048 -0.00001 0.00109 -0.00108 0.00070 -0.00070 0.00001 0.00080 0.00125 -0.00205 0.00182 -0.00152 -0.00029 -0.00029 0.00051 -0.00022 -0.00052 0.00046 0.00006 0.00015 -0.00019 0.00004 0.00020 0.00008 -0.00027 -0.00007 -0.00011 0.00002 -0.00002 0.00007 0.00011 -0.00003 0.00001 -0.00097 -0.00099 0.00042 0.00040 0.00206 0.00205 -0.00188 -0.00188 -0.00009 -0.00005 -0.00006 -0.00002 -0.00042 0.00023 -0.00046 0.00020 -0.00002 0.00000 0.00001 0.00003 0.00006 0.00003 0.00002 -0.00001 0.00010 0.00006 0.00007 0.00003 0.00043 -0.00024 0.00046 -0.00021 -0.00002 0.00000 -0.00005 -0.00003 -0.00005 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 2.40662 2.42596 2.42597 2.43746 2.43258 2.62712 2.64692 1.93079 2.82943 2.81900 2.71297 2.81438 2.68384 2.68413 2.69867 2.79749 2.68487 2.68544 2.64239 2.64301 2.06741 2.67123 2.06393 2.65060 2.06887 2.65346 2.07227 2.68977 2.06761 2.06963 2.15343 2.06500 2.06475 2.20290 2.03722 2.03721 2.17406 2.05470 2.05442 2.10408 2.04554 2.13357 2.08782 2.08628 2.10908 2.11355 2.07649 2.09314 2.08409 2.09849 2.10060 2.11970 2.14008 2.02340 2.11278 2.01743 2.15298 2.06810 2.13108 2.08401 2.06495 2.07097 2.14726 2.04341 2.13927 2.10050 2.10795 2.04870 2.12654 2.08611 2.09591 2.10116 2.08905 2.10109 2.09304 2.10616 2.08502 2.09200 -0.00005 3.14151 -3.14158 -0.00001 0.00004 -3.14152 3.14157 0.00001 -1.62536 1.51621 1.62499 -1.51663 0.00190 -3.13969 3.13973 -0.00186 -0.00005 3.14158 3.14156 -0.00001 3.14125 0.00014 -0.00036 -3.14146 3.14156 -0.00001 -0.00002 -3.14159 -3.14154 0.00002 0.00002 3.14158 0.00007 -3.14156 -3.14154 0.00002 -3.14125 -0.00015 0.00036 3.14146 -0.00002 3.14159 3.14156 -0.00002 3.14155 -0.00003 -0.00001 -3.14159 -3.14156 0.00003 0.00001 -3.14159 3.14157 -0.00002 0.00001 -3.14158 -3.14159 0.00001 0.00001 -3.14158 0.00001 -3.14158 3.14158 -0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001068 0.000224 0.004234 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048371e-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 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 6 6 7 8 9 9 9 10 11 11 11 12 14 15 15 16 17 18 18 19 19 20 20 21 13 7 7 8 8 10 12 22 14 16 10 13 14 15 12 13 18 19 17 16 23 17 24 20 25 21 26 21 27 28 1.2739 1.2841 1.2841 1.2902 1.2876 1.39 1.4004 1.0218 1.4985 1.493 1.4363 1.4898 1.4206 1.4208 1.4284 1.481 1.421 1.4213 1.3986 1.3984 1.0939 1.4136 1.092 1.4029 1.0948 1.4043 1.0968 1.4236 1.0942 1.0952 -DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 10 10 12 2 2 3 4 4 5 10 10 13 6 6 9 12 12 13 6 6 11 1 1 9 7 7 9 10 10 16 8 8 15 14 14 16 11 11 20 12 12 21 18 18 21 19 19 20 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 22 22 3 14 14 5 16 16 13 14 14 9 15 15 13 18 18 11 19 19 9 11 11 9 17 17 16 23 23 15 17 17 16 24 24 20 25 25 21 26 26 21 27 27 20 28 28 123.4186 118.3062 118.2752 126.333 116.6697 116.6697 124.7752 117.6643 117.5606 120.558 117.172 122.2699 119.6113 119.5539 120.8348 121.0985 118.968 119.9335 119.4089 120.2562 120.3348 121.4733 122.622 115.9047 121.0539 115.5277 123.4184 118.4534 122.1422 119.4043 118.2674 118.5861 123.1465 116.9749 122.6585 120.3666 120.7937 117.3524 121.854 119.5552 120.0606 120.3842 119.6854 120.3945 119.9201 120.6628 119.4584 119.8787 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = 0.0008|-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 = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 12 12 22 22 10 10 22 22 2 2 3 3 4 4 5 5 13 13 14 14 10 10 14 14 10 10 13 13 6 6 9 9 13 13 18 18 12 12 18 18 12 12 13 13 6 6 11 11 7 7 9 9 10 10 23 23 8 8 15 15 11 11 25 25 12 12 26 26 18 18 27 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 9 15 9 15 11 19 11 19 9 17 9 17 15 17 15 17 6 15 6 15 1 11 1 11 7 17 7 17 16 23 16 23 6 19 6 19 1 9 1 9 20 25 20 25 21 26 21 26 16 24 16 24 8 17 8 17 14 24 14 24 21 27 21 27 20 28 20 28 19 28 19 0.0014 180.002 -180.0004 0.0002 -0.0017 -180.0022 180.0001 -0.0004 -93.0707 86.9292 93.0806 -86.9195 -0.0088 -180.0086 180.0009 0.0011 0.0023 180.0017 180.0012 0.0006 180.0045 -0.0053 0.0057 -180.0042 179.9992 -0.0008 -0.0019 -180.0019 -180.0008 -0.0005 -0.0002 180.0002 -0.0017 -180.0012 -180.0009 -0.0004 -180.005 0.005 -0.0058 180.0042 0.0003 179.9999 180.001 0.0007 180.0008 0.0004 0.0003 -180.0 -179.9995 0.0005 0.0005 -179.9996 180.0001 -0.0001 -0.0003 -180.0004 -180.0002 -0.0002 0.0 -180.0 0.0001 -180.0001 180.0005 0.0003 0.0 -180.0001 180.0003 0.0002 -0.0002 180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 0 278.15619999999984 AuxInfo=1/0/N:20,21,18,19,15,17,16,11,12,10,14,9,13,6,8,7,1,4,5,2,3/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s6s9;;s6s11;s1s9s11;s7s9;s10;s8s15;s14s16;s11;s12;s18;s19s20;s6;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.043869 0.000000 3.043973 2.174410 0.000000 7.316389 6.586837 6.586742 0.000000 7.009642 5.495347 5.495289 2.166825 0.000000 4.103529 5.601361 5.601459 4.995919 5.963823 0.000000 2.683767 1.211214 1.211213 6.028489 5.028513 4.999184 0.000000 6.534427 5.509818 5.509741 1.218220 1.215251 4.907281 4.961048 0.000000 2.372116 3.230916 3.230989 4.982961 4.981048 2.452872 2.547525 4.309004 0.000000 3.633252 4.481742 4.481805 4.142689 4.735988 1.400462 3.825829 3.787717 1.417674 0.000000 2.362597 4.933359 4.933511 6.990406 7.396583 2.440970 4.465765 6.571788 2.517068 2.847901 0.000000 3.631047 5.803102 5.803244 6.383686 7.191257 1.414073 5.272576 6.203852 2.873560 2.457921 1.408774 0.000000 1.213076 3.510054 3.510166 6.451479 6.455447 2.890465 2.996635 5.808105 1.499174 2.526462 1.474901 2.521978 0.000000 2.890785 2.317463 2.317465 4.715199 4.126288 3.712379 1.513677 3.767013 1.406391 2.417081 3.832262 4.278162 2.545087 0.000000 4.835750 4.961080 4.961093 2.722150 3.561381 2.423094 4.309284 2.484439 2.467325 1.421704 4.268531 3.737017 3.837105 2.797204 0.000000 5.059977 4.387818 4.387777 2.319497 2.322531 3.681971 3.758487 1.498874 2.810148 2.414365 5.112876 4.871403 4.309233 2.396754 1.384437 0.000000 4.280150 3.113674 3.113606 3.579478 2.738164 4.218038 2.461945 2.501081 2.454251 2.817925 4.969993 5.122682 3.832971 1.390399 2.443359 1.406080 0.000000 2.829161 5.726684 5.726861 8.401642 8.768469 3.722769 5.374309 7.973607 3.819831 4.259556 1.412017 2.427442 2.491112 5.027109 5.679541 6.504563 6.261526 0.000000 4.816969 7.163800 7.163963 7.357907 8.402749 2.440804 6.667365 7.344697 4.286550 3.735701 2.455870 1.413627 3.817890 5.690070 4.862111 6.108609 6.488796 2.815200 0.000000 4.215996 7.075484 7.075675 9.150953 9.769038 4.208779 6.721786 8.874285 4.947987 5.087638 2.431198 2.794709 3.770464 6.249035 6.460614 7.458658 7.399604 1.388153 2.432826 0.000000 5.032163 7.697233 7.697418 8.684767 9.601632 3.703446 7.272645 8.593221 5.129620 4.871385 2.809169 2.413815 4.283858 6.521460 6.112378 7.283735 7.491278 2.421246 1.389590 1.407216 0.000000 5.123621 6.489076 6.489169 4.806321 6.119014 1.020093 5.886446 4.969662 3.368170 2.097215 3.357677 2.107436 3.910554 4.512878 2.598672 3.975164 4.785454 4.531232 2.624544 4.786652 4.005440 0.000000 5.799237 6.034460 6.034473 2.405236 3.889380 2.669049 5.404960 2.685475 3.465411 2.198749 4.899365 4.081885 4.723448 3.893344 1.096240 2.154805 3.431808 6.279909 4.965240 6.875780 6.309992 2.401994 0.000000 4.977940 3.174766 3.174640 3.905856 2.422205 5.315817 2.670769 2.699531 3.455990 3.915924 5.964494 6.202020 4.727065 2.182873 3.428064 2.172688 1.098173 7.202604 7.577609 8.394206 8.552234 5.862252 4.322186 0.000000 2.506208 5.447353 5.447528 9.001298 9.127742 4.597764 5.188136 8.447117 4.155799 4.892042 2.160290 3.414150 2.672849 5.158511 6.302974 6.951476 6.491634 1.097046 3.912134 2.169621 3.424859 5.481848 7.022248 7.331104 0.000000 5.775285 7.924434 7.924589 7.220530 8.517551 2.680529 7.401879 7.387554 4.912695 4.078678 3.442692 2.180740 4.699930 6.280033 4.962600 6.302364 6.896294 3.902493 1.087311 3.418430 2.153595 2.428545 4.822710 7.994423 4.999444 0.000000 4.885856 7.797331 7.797530 10.234946 10.806426 5.298332 7.503066 9.936239 5.923829 6.154435 3.420421 3.884273 4.643738 7.172651 7.538098 8.505787 8.377140 2.153714 3.413707 1.089601 2.165052 5.858880 7.965343 9.341457 2.505129 4.309753 0.000000 6.102233 8.779686 8.779878 9.495607 10.543123 4.588514 8.365044 9.494947 6.194925 5.841964 3.901720 3.407769 5.376312 7.593150 7.011393 8.238618 8.524446 3.405934 2.151418 2.164483 1.092599 4.716107 7.095229 9.595865 4.322862 2.479371 2.484141 0.000000 0.5128518 0.2186058 0.1568705 -14.24637 -14.23575 -14.08971 -10.01297 -10.00864 -9.99998 -9.99730 -9.99554 -9.96659 -9.96425 -9.95948 -9.94278 -9.94226 -9.94167 -9.93321 -9.93018 -1.19847 -1.18807 -1.03026 -1.02208 -0.99751 -0.93677 -0.85502 -0.81611 -0.78814 -0.75768 -0.73594 -0.71057 -0.68430 -0.66972 -0.62717 -0.60270 -0.59648 -0.55465 -0.54048 -0.53543 -0.52673 -0.52287 -0.51050 -0.49738 -0.49212 -0.47349 -0.47005 -0.45812 -0.45423 -0.44310 -0.43541 -0.43017 -0.41863 -0.41359 -0.39505 -0.38144 -0.37886 -0.37844 -0.35089 -0.33942 -0.33746 -0.30246 -0.29758 -0.28734 -0.28486 -0.27800 -0.26802 -0.26343 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85922 0.97074 0.84984 1.33558 1.08601 0.98887 0.43586 0.18244 0.34292 1.13264 0.85884 0.98996 0.89602 1.03686 1.28890 1.01259 0.33795 0.37154 0.20393 1.13264 0.85884 0.98996 0.89602 1.03686 1.28882 1.01268 0.33795 0.37148 0.20399 1.13260 0.85892 0.98341 0.90384 1.37938 0.92564 1.04446 0.42953 0.16236 0.35118 1.13261 0.85891 0.98471 0.90464 1.08490 1.22437 1.03832 0.25048 0.33430 0.34536 1.15907 0.83118 0.81597 0.77352 0.96695 0.98600 1.17692 0.13404 0.20316 0.46599 1.15950 0.83057 0.89732 0.58146 0.98981 1.02003 0.96706 0.29355 0.18894 0.05791 1.15950 0.83051 0.90127 0.55869 1.01741 0.98107 0.98405 0.16392 0.08072 0.29032 1.17425 0.81373 0.74767 0.49620 0.92211 0.90316 0.81769 -0.00164 -0.10816 0.23680 1.17434 0.81381 0.76166 0.33775 0.87288 0.91725 0.79767 -0.07645 -0.17821 0.18894 1.17424 0.81379 0.75039 0.44511 0.93286 0.90132 0.81795 -0.08022 -0.18375 0.24628 1.17436 0.81381 0.76532 0.32697 0.84353 0.94126 0.79908 0.00772 -0.12204 0.18635 1.17442 0.81365 0.78393 0.28583 0.93006 0.88595 0.73239 0.04010 0.08477 0.16421 1.17435 0.81367 0.76439 0.39280 0.95724 0.80033 0.82023 -0.15531 -0.07919 0.19621 1.17426 0.81401 0.74325 0.60093 0.90716 0.95987 0.78697 0.23423 0.19433 0.22384 1.17438 0.81388 0.77004 0.36854 0.82296 0.92541 0.83368 -0.11852 -0.26918 0.22066 1.17427 0.81400 0.74484 0.61040 0.95366 0.91655 0.78357 0.18693 0.16586 0.21385 1.17437 0.81398 0.75540 0.56369 0.91853 0.97261 0.72781 0.04033 0.17873 0.20706 1.17429 0.81408 0.74731 0.52471 0.91628 0.93518 0.79917 0.05579 0.17340 0.25535 1.17436 0.81412 0.75277 0.53575 0.95048 0.91574 0.76414 0.14041 -0.03020 0.23888 1.17441 0.81409 0.75973 0.53404 0.93984 0.93443 0.73567 0.06637 0.01757 0.22669 0.49281 0.18219 0.50438 0.20415 0.49958 0.19369 0.50826 0.20867 0.51763 0.23765 0.51666 0.23837 0.51599 0.24359 5.5592 -6.7452 -0.0005 8.7409 -117.9923 -127.5974 -123.3402 -12.6215 -0.0004 -0.0019 4.9843 -4.6207 -0.3636 -12.6215 -0.0004 -0.0019 190.5183 -81.2949 -0.0325 51.8638 32.6520 0.0032 -16.3161 -6.0944 -0.0120 0.0079 -5666.3951 -2415.6736 -198.7011 -272.3798 -0.0939 -94.9106 -0.1311 -0.1080 -0.1247 -1363.8645 -1027.2504 -452.9828 -0.0532 -0.0613 43.9096 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 0 278.15619999999984 AuxInfo=1/0/N:20,21,18,19,15,17,16,11,12,10,14,9,13,6,8,7,1,4,5,2,3/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s6s9;;s6s11;s1s9s11;s7s9;s10;s8s15;s14s16;s11;s12;s18;s19s20;s6;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073557 0.000000 3.073747 2.291742 0.000000 7.414612 6.685767 6.685639 0.000000 7.075850 5.532518 5.532383 2.284182 0.000000 4.155248 5.645124 5.645222 5.028877 6.036212 0.000000 2.670870 1.284145 1.284145 6.086948 5.043136 4.982977 0.000000 6.566407 5.537242 5.537156 1.290226 1.287558 4.910982 4.949616 0.000000 2.413243 3.291000 3.291073 5.045051 5.043969 2.442886 2.541624 4.316137 0.000000 3.704187 4.548795 4.548852 4.176041 4.801693 1.389960 3.831556 3.783606 1.436264 0.000000 2.418701 4.987995 4.988170 7.044311 7.467389 2.442555 4.464835 6.582992 2.518041 2.868576 0.000000 3.703222 5.861599 5.861751 6.409164 7.257157 1.400398 5.272166 6.201453 2.872018 2.457067 1.428436 0.000000 1.273853 3.563467 3.563581 6.503002 6.505632 2.881438 2.989099 5.805880 1.489768 2.541251 1.480992 2.533599 0.000000 2.915586 2.371056 2.371057 4.780841 4.163556 3.714162 1.498489 3.764415 1.420616 2.438142 3.847142 4.290281 2.549015 0.000000 4.895844 5.017951 5.017955 2.755677 3.633044 2.428714 4.310740 2.482285 2.484606 1.420758 4.288644 3.738187 3.847274 2.813580 0.000000 5.098897 4.424405 4.424353 2.383760 2.380246 3.692391 3.746292 1.492965 2.823174 2.422202 5.131191 4.878830 4.312924 2.397460 1.398352 0.000000 4.314021 3.150243 3.150164 3.653378 2.766859 4.238881 2.451112 2.499331 2.482502 2.848927 4.999569 5.147164 3.848183 1.398611 2.472880 1.413559 0.000000 2.881156 5.788233 5.788452 8.463931 8.847414 3.732462 5.387760 7.994290 3.831902 4.288921 1.420998 2.454755 2.512534 5.053074 5.708326 6.532385 6.300680 0.000000 4.889329 7.226314 7.226491 7.384281 8.481631 2.446841 6.673743 7.353281 4.292971 3.742754 2.472107 1.421309 3.833996 5.710219 4.872399 6.127122 6.522932 2.834539 0.000000 4.283301 7.150095 7.150327 9.216001 9.864817 4.231752 6.748815 8.907009 4.972931 5.125005 2.455306 2.831384 3.804868 6.288697 6.498752 7.499469 7.453174 1.402902 2.457157 0.000000 5.111299 7.773978 7.774192 8.731111 9.695790 3.723009 7.297198 8.618783 5.151704 4.898158 2.835441 2.441537 4.316390 6.558544 6.140700 7.319044 7.542068 2.443948 1.404271 1.423592 0.000000 5.177086 6.532327 6.532415 4.824897 6.194687 1.021837 5.871304 4.973515 3.360553 2.079211 3.359262 2.088300 3.903272 4.515226 2.597136 3.985399 4.806294 4.539361 2.621178 4.805171 4.016795 0.000000 5.871008 6.085738 6.085744 2.394215 3.945144 2.703173 5.403257 2.667150 3.487852 2.206563 4.937306 4.102927 4.744899 3.906911 1.093912 2.157332 3.449616 6.326232 4.997705 6.933416 6.358731 2.432696 0.000000 4.999061 3.203422 3.203283 3.985230 2.433142 5.330560 2.668987 2.705202 3.479353 3.940660 5.988177 6.220819 4.738365 2.190177 3.452335 2.179737 1.091989 7.236369 7.605719 8.442136 8.597306 5.877704 4.332895 0.000000 2.527345 5.493691 5.493915 9.055697 9.186510 4.595138 5.191494 8.453329 4.154219 4.910529 2.155743 3.432220 2.681109 5.169825 6.319501 6.964012 6.514138 1.094752 3.928834 2.188082 3.450678 5.479695 7.054599 7.349215 0.000000 5.853295 7.986578 7.986740 7.227387 8.591651 2.688957 7.407038 7.388680 4.919293 4.078117 3.465444 2.187413 4.718278 6.298150 4.963952 6.315232 6.926572 3.931322 1.096783 3.452722 2.175532 2.423478 4.845488 8.018499 5.025586 0.000000 4.949989 7.874278 7.874527 10.305201 10.905349 5.325918 7.536379 9.973374 5.953268 6.196809 3.447992 3.925536 4.683455 7.216784 7.580928 8.550824 8.434563 2.172250 3.444062 1.094183 2.185807 5.882618 8.027546 9.393463 2.534304 4.351124 0.000000 6.185173 8.858457 8.858680 9.531375 10.635450 4.607330 8.391867 9.516746 6.217231 5.865011 3.930662 3.433171 5.411600 7.630518 7.035142 8.271292 8.574271 3.434938 2.164309 2.186221 1.095224 4.725427 7.138925 9.640128 4.359531 2.497652 2.514965 0.000000 0.5013770 0.2157841 0.1547378 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= 216 216 216 216 216 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= 9870 NPrTT= 52465 LenC2= 8528 LenP2D= 28195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.90D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1037.96195398021 -1038.02818090836 -0.066226928154 -1031.79490888802 6.233272020341 -1038.06286077636 -6.267951888346 -1035.99271346210 2.070147314268 -1038.47033520051 -2.477621738412 -1038.50127872852 -0.030943528010 -1038.51342537855 -0.012146650035 -1038.51784066781 -0.004415289258 -1038.51977744206 -0.001936774252 -1038.51997303897 -0.000195596910 -1038.51998173757 -0.000008698602 -1038.52007347430 -0.000091736722 -1038.52005179369 0.000021680607 -1038.52007567722 -0.000023883536 -1038.52007665875 -0.000000981521 -1038.52007670005 -0.000000041305 -1038.52007673828 -0.000000038229 -1038.52007674366 -0.000000005378 -1038.52007674449 -0.000000000834 -1038.52007674463 -0.000000000136 -1038.52007674468 -0.000000000049 -1038.52007674463 0.000000000047 -1038.52007674 23 1.035351934391e+03 -5.588863839192e+03 1.934208030751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 402653184 MDV= 84948763 LenX= 84948763 LenY= 84898146 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18717014e+00 -2.65378238e+00 -1.78973215e-04 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.006790063 0.084054476 0.000005608 -0.003634826 0.044284280 0.089455749 -0.003644065 0.044307441 -0.089445113 0.000888781 -0.096580735 -0.000021150 -0.078851146 0.058153962 0.000013021 0.002952740 0.015609227 0.000002449 0.008127541 -0.083121797 -0.000009827 0.068857069 0.032733361 0.000008624 0.012854182 0.002947484 -0.000000717 0.000557971 -0.019354115 -0.000002053 0.000202788 0.004737090 -0.000001038 -0.014900853 -0.017738208 -0.000003043 -0.012696407 -0.073251108 -0.000001726 -0.003745970 -0.000581551 -0.000000609 0.007815252 -0.009004559 -0.000001260 0.001917143 0.006411145 -0.000000558 -0.011774010 0.007555102 0.000000829 -0.001389616 0.011029575 0.000000969 -0.003890040 -0.001498653 -0.000000352 0.010724052 0.005210467 0.000000988 0.010573570 -0.007783297 -0.000000033 -0.000368864 -0.000213454 -0.000000171 -0.000896662 0.001344176 0.000000062 0.002598270 -0.001848142 -0.000000008 -0.001665166 -0.001456562 -0.000000247 -0.001664505 -0.005713701 -0.000000689 0.002976307 0.001308798 0.000000383 0.001286400 -0.001540698 -0.000000088 0.096580735 0.028155283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1038.55039275931 -1038.55109762478 -0.000704865470 -1038.55067103806 0.000426586724 -1038.55121331144 -0.000542273380 -1038.55125848432 -0.000045172882 -1038.55126439100 -0.000005906683 -1038.55126751011 -0.000003119109 -1038.55134401800 -0.000076507890 -1038.55134434579 -0.000000327791 -1038.55134414158 0.000000204213 -1038.55134439623 -0.000000254650 -1038.55134442693 -0.000000030700 -1038.55134443036 -0.000000003433 -1038.55134443087 -0.000000000513 -1038.55134443100 -0.000000000121 -1038.55134443095 0.000000000045 -1038.55134443096 -0.000000000005 -1038.55134443 17 1.033996106303e+03 -5.552847136761e+03 1.917168878853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 402653184 MDV= 84948763 LenX= 84948763 LenY= 84898146 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= 25200 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 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 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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 N 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13255 0.85912 0.97611 0.87479 1.32938 1.04253 0.98847 0.44778 0.20692 0.35812 1.13280 0.85873 0.99867 0.92339 1.02686 1.27443 0.97071 0.35346 0.39342 0.22351 1.13280 0.85873 0.99867 0.92339 1.02685 1.27435 0.97081 0.35346 0.39337 0.22356 1.13277 0.85881 0.99300 0.92825 1.37433 0.87209 1.03752 0.44921 0.18012 0.36766 1.13278 0.85879 0.99450 0.92929 1.04857 1.20320 1.02945 0.26919 0.35266 0.36122 1.15906 0.83118 0.81781 0.76343 0.97358 0.99226 1.17266 0.11676 0.20755 0.45880 1.15967 0.83052 0.89129 0.67031 0.96823 0.99304 0.94187 0.31038 0.17155 0.05631 1.15966 0.83046 0.89492 0.64629 0.99068 0.95532 0.96203 0.15235 0.07725 0.31051 1.17428 0.81375 0.74789 0.50898 0.91601 0.89687 0.81352 -0.02214 -0.10153 0.23770 1.17434 0.81382 0.76146 0.34176 0.87424 0.91304 0.79833 -0.08040 -0.16715 0.18871 1.17428 0.81382 0.74926 0.46282 0.92796 0.89154 0.81250 -0.08702 -0.19207 0.24765 1.17436 0.81384 0.76439 0.33680 0.84450 0.93692 0.79757 0.00896 -0.11532 0.18733 1.17449 0.81369 0.78031 0.33336 0.92083 0.86877 0.72395 0.04470 0.06539 0.18007 1.17437 0.81372 0.76429 0.39961 0.95429 0.79036 0.82304 -0.14823 -0.11698 0.19851 1.17427 0.81402 0.74393 0.60306 0.90130 0.96083 0.78578 0.22324 0.19015 0.22332 1.17441 0.81393 0.77009 0.37373 0.81432 0.92152 0.83286 -0.14150 -0.26313 0.22018 1.17429 0.81399 0.74747 0.61123 0.95359 0.91238 0.77751 0.18418 0.16316 0.20893 1.17439 0.81399 0.75620 0.57143 0.91100 0.97230 0.72370 0.03941 0.17775 0.20748 1.17432 0.81411 0.74647 0.53739 0.90916 0.92843 0.79753 0.05098 0.16436 0.25826 1.17439 0.81414 0.75300 0.54750 0.94568 0.90759 0.75830 0.13755 -0.02499 0.24148 1.17445 0.81411 0.75996 0.54592 0.93380 0.92822 0.73069 0.06777 0.01918 0.22928 0.49223 0.17959 0.50373 0.19982 0.50027 0.18400 0.50836 0.20538 0.51355 0.24807 0.51399 0.24227 0.51421 0.24588 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 N N N C C C C C C C C C C C C C H H H H H H H -0.215749 -0.155979 -0.155983 -0.193751 -0.179635 -0.493087 0.006829 0.020525 0.014677 0.381849 0.199254 0.250645 0.094432 0.347020 -0.619899 0.483601 -0.546731 -0.347650 -0.381007 -0.254653 -0.203375 0.328185 0.296449 0.315732 0.286263 0.238383 0.243742 0.239912 0.00000 2.41333745e+00 -2.85081904e+00 -1.49860933e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1341 -7.2461 -0.0004 9.4938 -118.7579 -129.5256 -123.9810 -13.4872 -0.0015 -0.0024 5.3303 -5.4375 0.1072 -13.4872 -0.0015 -0.0024 209.7105 -89.1768 -0.0314 56.5589 34.6226 0.0099 -15.5505 -6.2543 -0.0132 0.0084 -5739.5947 -2484.4424 -208.4181 -299.5850 -0.1161 -93.8876 -0.1350 -0.1120 -0.1259 -1394.8457 -1047.2332 -462.9516 -0.0581 -0.0636 42.9085 0 -1038.5513444 5.789E-9 3.813E-4 3.9629488,-4.0426336,0.0796847,-10.027422,-0.0011054,-0.0017489 C01 [X(C13H7N3O5)] 2.4133375 -2.850819 -0.0001499 @ -0.000064069 -0.000548696 -0.000008839 -0.000051216 0.000012936 -0.000741723 -0.000049878 0.000013170 0.000740546 -0.000564577 0.000615399 0.000008077 -0.000067155 -0.000867001 0.000007196 -0.000028058 -0.000486800 -0.000000341 0.000238081 -0.000765302 0.000001644 0.001240190 0.000680968 -0.000021664 -0.000194917 -0.000328589 -0.000006603 -0.000260618 0.000525706 -0.000000186 -0.000175248 -0.000002963 -0.000006374 0.000455376 0.000500329 -0.000000261 0.000148337 0.000034757 0.000021725 -0.000274775 0.000964695 -0.000000741 0.000567203 0.000426298 0.000001308 -0.001458392 -0.000519802 0.000005319 0.001058379 -0.000445546 0.000001243 -0.000059444 -0.000144261 -0.000000785 -0.000171100 -0.000111153 0.000000410 -0.000196770 -0.000080526 0.000000308 -0.000145388 0.000181213 0.000000014 -0.000017529 0.000092757 -0.000000146 0.000061559 -0.000087171 -0.000000307 -0.000060627 0.000156840 0.000000077 0.000064145 0.000028387 0.000000181 0.000041129 0.000115762 -0.000000029 -0.000038644 0.000006891 0.000000050 0.000004006 0.000031706 -0.000000101 278.15619999999984 AuxInfo=1/0/N:20,21,18,19,15,17,16,11,12,10,14,9,13,6,8,7,1,4,5,2,3/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s6s9;;s6s11;s1s9s11;s7s9;s10;s8s15;s14s16;s11;s12;s18;s19s20;s6;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000232587 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H7N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.15619999999984 0 1 AuxInfo=1/0/N:20,21,18,19,15,17,16,11,12,10,14,9,13,6,8,7,1,4,5,2,3/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s6s9;;s6s11;s1s9s11;s7s9;s10;s8s15;s14s16;s11;s12;s18;s19s20;s6;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2561.inp" -scrdir="/scratch/" chk=000232587-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 000232587 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001459 0.000381 0.004211 0.001325 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.333145e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1563.1308085622 224 532 224 73 73 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 0 278.15619999999984 AuxInfo=1/0/N:20,21,18,19,15,17,16,11,12,10,14,9,13,6,8,7,1,4,5,2,3/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s6s9;;s6s11;s1s9s11;s7s9;s10;s8s15;s14s16;s11;s12;s18;s19s20;s6;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073558 0.000000 3.073747 2.291742 0.000000 7.414612 6.685767 6.685640 0.000000 7.075850 5.532518 5.532383 2.284182 0.000000 4.155248 5.645124 5.645221 5.028877 6.036212 0.000000 2.670870 1.284145 1.284145 6.086948 5.043137 4.982977 0.000000 6.566407 5.537242 5.537157 1.290225 1.287558 4.910982 4.949616 0.000000 2.413243 3.291001 3.291073 5.045051 5.043969 2.442886 2.541624 4.316137 0.000000 3.704188 4.548795 4.548852 4.176040 4.801693 1.389961 3.831556 3.783605 1.436265 0.000000 2.418701 4.987996 4.988169 7.044311 7.467389 2.442554 4.464835 6.582991 2.518041 2.868576 0.000000 3.703221 5.861599 5.861751 6.409164 7.257157 1.400398 5.272166 6.201453 2.872018 2.457067 1.428435 0.000000 1.273853 3.563468 3.563581 6.503002 6.505633 2.881438 2.989100 5.805880 1.489769 2.541253 1.480992 2.533599 0.000000 2.915586 2.371057 2.371057 4.780841 4.163556 3.714161 1.498490 3.764415 1.420616 2.438142 3.847141 4.290281 2.549015 0.000000 4.895844 5.017951 5.017955 2.755678 3.633044 2.428714 4.310740 2.482285 2.484606 1.420757 4.288644 3.738187 3.847275 2.813579 0.000000 5.098897 4.424405 4.424353 2.383760 2.380246 3.692391 3.746292 1.492965 2.823175 2.422202 5.131191 4.878830 4.312925 2.397460 1.398352 0.000000 4.314021 3.150243 3.150165 3.653377 2.766859 4.238881 2.451112 2.499330 2.482502 2.848927 4.999568 5.147164 3.848184 1.398611 2.472879 1.413559 0.000000 2.881155 5.788234 5.788452 8.463931 8.847414 3.732462 5.387761 7.994290 3.831902 4.288922 1.420999 2.454755 2.512534 5.053074 5.708326 6.532385 6.300680 0.000000 4.889329 7.226314 7.226491 7.384281 8.481631 2.446841 6.673743 7.353281 4.292970 3.742754 2.472107 1.421309 3.833996 5.710219 4.872399 6.127122 6.522932 2.834539 0.000000 4.283301 7.150095 7.150326 9.216001 9.864818 4.231752 6.748816 8.907009 4.972931 5.125005 2.455306 2.831384 3.804868 6.288697 6.498752 7.499469 7.453173 1.402902 2.457157 0.000000 5.111299 7.773978 7.774191 8.731111 9.695789 3.723009 7.297198 8.618782 5.151704 4.898158 2.835440 2.441537 4.316389 6.558543 6.140699 7.319043 7.542067 2.443948 1.404270 1.423592 0.000000 5.177086 6.532327 6.532415 4.824897 6.194687 1.021838 5.871304 4.973514 3.360553 2.079211 3.359262 2.088301 3.903272 4.515226 2.597136 3.985399 4.806294 4.539361 2.621179 4.805172 4.016795 0.000000 5.871008 6.085738 6.085744 2.394215 3.945144 2.703174 5.403257 2.667149 3.487852 2.206563 4.937306 4.102927 4.744900 3.906910 1.093912 2.157332 3.449615 6.326233 4.997706 6.933417 6.358731 2.432696 0.000000 4.999060 3.203422 3.203283 3.985231 2.433142 5.330560 2.668987 2.705202 3.479353 3.940660 5.988176 6.220819 4.738365 2.190177 3.452335 2.179738 1.091990 7.236369 7.605719 8.442136 8.597305 5.877704 4.332895 0.000000 2.527344 5.493691 5.493914 9.055697 9.186509 4.595138 5.191493 8.453328 4.154218 4.910529 2.155744 3.432220 2.681108 5.169824 6.319500 6.964012 6.514138 1.094751 3.928833 2.188082 3.450677 5.479695 7.054598 7.349214 0.000000 5.853295 7.986578 7.986740 7.227387 8.591651 2.688957 7.407038 7.388680 4.919292 4.078117 3.465444 2.187413 4.718278 6.298150 4.963951 6.315231 6.926572 3.931322 1.096784 3.452723 2.175533 2.423478 4.845488 8.018499 5.025587 0.000000 4.949990 7.874279 7.874527 10.305201 10.905349 5.325919 7.536380 9.973374 5.953268 6.196810 3.447993 3.925537 4.683455 7.216784 7.580928 8.550825 8.434564 2.172250 3.444062 1.094183 2.185808 5.882619 8.027547 9.393463 2.534305 4.351125 0.000000 6.185173 8.858458 8.858679 9.531375 10.635450 4.607330 8.391867 9.516746 6.217230 5.865011 3.930662 3.433171 5.411600 7.630517 7.035142 8.271292 8.574270 3.434938 2.164309 2.186221 1.095224 4.725427 7.138925 9.640128 4.359531 2.497652 2.514965 0.000000 C13H7N3O5 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 0 278.15619999999984 AuxInfo=1/0/N:20,21,18,19,15,17,16,11,12,10,14,9,13,6,8,7,1,4,5,2,3/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s6s9;;s6s11;s1s9s11;s7s9;s10;s8s15;s14s16;s11;s12;s18;s19s20;s6;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5013770 0.2157841 0.1547378 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= 9870 NPrTT= 52465 LenC2= 8528 LenP2D= 28195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.90D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1037.94657662680 -1038.01301417521 -0.066437548415 -1031.96269832493 6.050315850283 -1038.02279870173 -6.060100376800 -1035.93147674856 2.091321953163 -1038.49958996743 -2.568113218864 -1038.52143123029 -0.021841262865 -1038.53248502194 -0.011053791644 -1038.54796163566 -0.015476613722 -1038.55098943502 -0.003027799356 -1038.55120184287 -0.000212407856 -1038.55122119545 -0.000019352576 -1038.55123225543 -0.000011059984 -1038.55124137899 -0.000009123561 -1038.55124986262 -0.000008483630 -1038.55125966172 -0.000009799102 -1038.55134338089 -0.000083719165 -1038.55133853081 0.000004850075 -1038.55134411001 -0.000005579197 -1038.55134405783 0.000000052186 -1038.55134413918 -0.000000081352 -1038.55134421666 -0.000000077481 -1038.55134422285 -0.000000006195 -1038.55134422293 -0.000000000071 -1038.55134422305 -0.000000000120 -1038.55134422311 -0.000000000070 -1038.55134422 26 1.033996108438e+03 -5.552847137656e+03 1.917168876433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 402653184 MDV= 84948399 LenX= 84948399 LenY= 84897782 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= 25200 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236377. 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= 25200 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= 1.27D-14 1.15D-09 XBig12= 1.01D+03 1.61D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.27D-14 1.15D-09 XBig12= 6.92D+02 9.86D+00. 84 vectors produced by pass 2 Test12= 1.27D-14 1.15D-09 XBig12= 1.81D+00 3.70D-01. 84 vectors produced by pass 3 Test12= 1.27D-14 1.15D-09 XBig12= 1.80D-03 8.26D-03. 82 vectors produced by pass 4 Test12= 1.27D-14 1.15D-09 XBig12= 6.62D-07 1.09D-04. 29 vectors produced by pass 5 Test12= 1.27D-14 1.15D-09 XBig12= 7.24D-11 1.32D-06. 3 vectors produced by pass 6 Test12= 1.27D-14 1.15D-09 XBig12= 1.56D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 450 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.386 -9.623 217.306 0.010 0.015 82.885 590.674 -44.304 604.193 0.021 0.049 201.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2327.300S 2017-12-20T02:30:10.000+01:00 -18.82724 -18.82655 -18.81535 -18.81534 -18.76644 -14.23755 -14.22502 -14.09764 -10.02057 -10.01269 -10.01151 -10.00841 -10.00251 -9.97684 -9.97158 -9.96682 -9.95182 -9.94950 -9.94908 -9.93903 -9.93783 -1.13667 -1.12408 -0.98246 -0.97051 -0.96497 -0.94578 -0.85591 -0.81472 -0.78947 -0.76225 -0.73760 -0.71225 -0.68807 -0.67477 -0.63153 -0.60789 -0.60189 -0.55934 -0.53962 -0.53893 -0.52734 -0.50198 -0.49486 -0.49323 -0.48642 -0.47618 -0.46332 -0.45580 -0.44453 -0.44181 -0.43716 -0.43267 -0.42046 -0.41268 -0.39984 -0.38049 -0.37447 -0.37211 -0.35486 -0.34086 -0.33749 -0.29970 -0.29286 -0.28275 -0.28138 -0.27812 -0.26475 -0.26212 -0.26200 -0.24712 -0.22664 -0.22623 -0.16730 -0.13601 -0.12201 -0.09145 -0.07812 -0.05676 -0.01614 0.00638 0.01610 0.05072 0.05781 0.06609 0.09121 0.10010 0.10191 0.10760 0.10943 0.11976 0.12419 0.12646 0.14088 0.15694 0.17006 0.17277 0.18162 0.19087 0.19962 0.20427 0.20852 0.21418 0.22682 0.23735 0.24107 0.24201 0.24920 0.25859 0.26960 0.26961 0.27243 0.27807 0.28533 0.29973 0.30164 0.31556 0.32484 0.32767 0.33383 0.33727 0.33752 0.34726 0.35545 0.35649 0.36831 0.36872 0.37727 0.38699 0.39342 0.39714 0.40662 0.42120 0.43729 0.43755 0.45962 0.46231 0.48276 0.49179 0.50029 0.50891 0.51991 0.52216 0.53125 0.53568 0.54598 0.55982 0.56646 0.58100 0.58380 0.59424 0.61197 0.61707 0.62403 0.63968 0.64294 0.64752 0.65898 0.66759 0.68750 0.68905 0.71266 0.73007 0.73792 0.75974 0.76213 0.77801 0.77813 0.79921 0.84061 0.84549 0.84707 0.85772 0.89600 0.90475 0.91382 0.92088 0.93498 0.95935 0.97078 0.98243 1.03531 1.04667 1.05872 1.08347 1.11269 1.11977 1.14229 1.15235 1.18251 1.20316 1.25494 1.27384 1.32831 1.34826 1.40257 1.44593 1.45854 1.53190 1.64165 1.67062 1.73825 1.78320 22.19333 22.39700 22.48073 22.51246 22.53964 22.55655 22.59183 22.64135 22.64362 22.67018 22.69039 22.74424 22.74858 31.30121 31.32885 31.47098 41.42351 41.47952 41.50988 41.53779 41.56084 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 N N N C C C C C C C C C C C C C H H H H H H H -0.215749 -0.155978 -0.155983 -0.193751 -0.179634 -0.493088 0.006826 0.020526 0.014709 0.381841 0.199248 0.250655 0.094428 0.347021 -0.619895 0.483586 -0.546741 -0.347649 -0.381010 -0.254655 -0.203373 0.328184 0.296448 0.315734 0.286263 0.238383 0.243742 0.239911 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 O O O O O N N N C C C C C C C C C C C C C -0.215749 -0.155978 -0.155983 -0.193751 -0.179634 -0.164904 0.006826 0.020526 0.014709 0.381841 0.199248 0.250655 0.094428 0.347021 -0.323447 0.483586 -0.231007 -0.061387 -0.142627 -0.010913 0.036538 0.00000 2.40091182e+00 -2.86129219e+00 -1.48961299e-04 3.09385607e+02 -9.62337329e+00 2.17306466e+02 1.02609568e-02 1.47177385e-02 8.28847761e+01 -0.0010 -0.0004 0.0000 5.7907 7.1205 9.9265 25.6377 52.9064 63.1869 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 25.5401 52.8980 63.1687 91.9196 119.0991 129.3351 141.5048 142.1423 198.5832 255.7044 262.2883 277.8122 287.5389 309.4310 323.0966 361.6173 421.9862 440.7043 479.6178 505.6242 523.0517 531.3064 550.8490 590.3620 611.0758 633.4166 641.2629 661.9104 668.5080 690.7334 708.7878 711.8459 739.8941 742.8037 774.6465 815.1283 860.6872 867.1178 879.5753 897.7864 920.1246 926.5714 974.2107 992.1355 1004.8793 1033.3996 1083.0911 1109.3756 1154.7322 1176.0700 1184.4900 1206.2978 1231.2163 1249.1711 1267.8905 1289.5729 1305.1730 1370.6776 1390.8302 1394.9479 1406.3920 1426.5039 1441.1077 1460.7536 1479.8842 1516.5952 1545.5051 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