Gaussian 09 GINC-KIMIK2026 CBGUSER 000257592 EM64L-G09RevD.01 22-Feb-2018 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 230.2424999999999 0 1 AuxInfo=1/0/N:15,12,11,10,9,13,7,6,14,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:24SSOO1N2C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s3;s9;s10;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22865.inp" -scrdir="/scratch/" chk=000257592.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 6 6 7 9 9 10 10 11 11 12 13 13 13 15 15 15 6 8 8 13 14 15 14 7 8 7 9 10 11 16 12 17 12 18 19 14 20 21 22 23 24 1.7471 1.7926 1.7342 1.8125 1.3757 1.4541 1.2067 1.4233 1.3053 1.4229 1.3908 1.4035 1.3962 1.0887 1.3931 1.0891 1.4081 1.0896 1.0905 1.4913 1.114 1.114 1.0946 1.0954 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 8 14 7 1 1 7 5 5 6 1 1 2 6 6 11 7 7 12 9 9 12 10 10 11 2 2 2 14 14 20 3 3 4 3 3 3 22 22 23 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 8 13 15 8 7 9 9 6 10 10 2 5 5 11 16 16 12 17 17 12 18 18 11 19 19 14 20 21 20 21 21 4 13 13 22 23 24 23 24 24 89.6551 101.8523 116.4978 111.5179 109.49 129.0562 121.4539 114.5997 125.2437 120.1566 119.3512 114.7374 125.9114 117.871 121.2277 120.9013 118.0799 120.0997 121.8204 121.1115 119.6392 119.2493 121.3271 119.5522 119.1206 104.0015 112.045 112.0396 112.3938 112.3887 104.2161 122.9839 108.988 128.0281 109.6065 102.4051 109.6073 112.0294 110.8258 112.0291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 13 13 8 8 8 15 15 14 14 14 8 8 7 7 1 1 9 9 1 1 7 7 5 5 6 6 6 6 16 16 7 7 17 17 9 9 18 18 2 2 20 20 21 21 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 6 6 8 8 8 8 13 13 13 14 14 15 15 15 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 9 2 5 1 5 14 20 21 4 13 22 23 24 6 10 1 2 5 10 5 10 11 16 11 16 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 19 3 4 3 4 3 4 -0.0057 179.9969 179.9967 0.0082 -179.985 0.002 -179.8918 -58.2518 58.4772 0.0004 179.9931 -60.9324 179.9871 60.9066 0.0035 -179.9971 -0.008 -179.9956 0.0027 -179.9968 -179.9997 0.0008 179.9973 -0.0017 0.0001 -179.9989 179.9993 -0.0002 -0.0012 179.9992 -0.0006 -179.9994 179.9984 -0.0004 0.0008 -179.9998 -179.9997 -0.0003 0.0001 -179.9993 179.999 -0.0005 179.89 -0.1178 58.4823 -121.5255 -58.7115 121.2806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 5701 LenP2D= 18124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.84D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00881 0.00976 0.01147 0.01240 0.01433 0.01554 0.01822 0.01840 0.02013 0.02034 0.02044 0.02078 0.02082 0.02123 0.02147 0.02176 0.06274 0.06295 0.10174 0.10447 0.10660 0.13794 0.14948 0.15967 0.16000 0.16000 0.16000 0.16012 0.16058 0.18082 0.21478 0.22127 0.22584 0.24624 0.24746 0.25000 0.25000 0.25001 0.25568 0.25824 0.27655 0.28610 0.29800 0.32171 0.32184 0.32715 0.34188 0.34283 0.34360 0.34767 0.34874 0.34912 0.34998 0.35211 0.38025 0.39847 0.41507 0.42240 0.43505 0.45549 0.46188 0.48563 0.49113 0.61018 0.96930 RFO step: Lambda=-1.53033988D-06. 1 2 3 0.00259208 0.00000230 0.00000000 0.00000094 0.00000031 0.00000031 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.43831 3.50801 3.40188 3.56959 2.63322 2.80811 2.36162 2.66750 2.48464 2.70948 2.65892 2.67283 2.67260 2.06754 2.66322 2.06741 2.68409 2.06951 2.06943 2.86762 2.08081 2.08084 2.08376 2.07570 2.08375 1.50781 1.68774 2.01798 1.95273 1.92612 2.23336 2.12371 2.01290 2.18346 2.08682 2.05651 2.02522 2.20146 2.05892 2.12098 2.10329 2.07636 2.08188 2.12495 2.11075 2.08164 2.09080 2.10981 2.08731 2.08607 1.89963 1.90291 1.90278 1.93977 1.93969 1.87844 2.16296 1.90156 2.21867 1.92207 1.82648 1.92207 1.94221 1.90774 1.94222 0.00007 3.14159 3.14157 -0.00007 3.14157 0.00003 -3.14108 -1.02251 1.02372 -0.00018 3.14129 -1.05281 3.14138 1.05236 0.00000 -3.14158 0.00005 -3.14159 -0.00006 3.14152 -3.14159 -0.00001 -3.14151 0.00006 0.00000 3.14158 3.14158 -0.00002 0.00000 3.14159 0.00000 3.14159 -3.14157 0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14159 -3.14159 0.00001 3.14008 -0.00165 1.04417 -2.09755 -1.04742 2.09404 -0.00022 0.00009 -0.00037 0.00016 -0.00030 0.00008 -0.00036 0.00019 -0.00016 0.00003 0.00009 -0.00006 0.00000 0.00002 0.00009 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00014 0.00029 0.00006 0.00016 -0.00001 0.00002 -0.00001 -0.00010 0.00008 0.00002 -0.00007 -0.00018 0.00025 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00004 0.00000 -0.00004 -0.00004 -0.00003 -0.00002 0.00008 0.00008 -0.00007 0.00008 0.00002 -0.00011 -0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 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 0.00001 0.00001 -0.00001 -0.00001 0.00024 0.00026 -0.00016 0.00053 -0.00022 0.00014 -0.00010 -0.00004 -0.00039 -0.00011 -0.00012 0.00001 0.00001 -0.00006 -0.00004 -0.00003 -0.00006 -0.00002 -0.00002 -0.00022 0.00002 0.00001 -0.00008 -0.00004 -0.00008 -0.00020 -0.00031 0.00007 0.00012 0.00009 -0.00013 0.00004 -0.00009 0.00005 0.00004 -0.00024 0.00008 0.00016 -0.00004 0.00002 0.00002 -0.00007 0.00006 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00051 -0.00014 -0.00015 0.00030 0.00030 0.00019 -0.00002 0.00018 -0.00015 -0.00012 -0.00030 -0.00012 0.00018 0.00017 0.00018 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00005 0.00002 0.00008 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00001 0.00034 0.00033 -0.00030 -0.00030 -0.00086 0.00024 -0.00127 0.00053 -0.00063 0.00016 -0.00040 0.00053 -0.00021 0.00012 0.00023 -0.00016 -0.00003 0.00007 0.00021 -0.00005 -0.00001 0.00002 0.00005 0.00015 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00061 0.00127 0.00020 0.00066 -0.00004 0.00008 -0.00005 -0.00038 0.00030 0.00008 -0.00022 -0.00085 0.00107 0.00004 0.00007 -0.00011 -0.00013 0.00011 0.00002 -0.00012 0.00021 -0.00008 0.00019 0.00002 -0.00021 -0.00007 -0.00027 -0.00024 0.00066 0.00064 -0.00075 0.00041 0.00003 -0.00043 -0.00019 -0.00009 -0.00019 0.00008 0.00029 0.00008 -0.00015 -0.00008 0.00001 0.00020 0.00008 -0.00013 -0.00023 0.00036 -0.00082 -0.00004 0.00009 -0.00006 0.00000 0.00005 0.00007 0.00010 -0.00019 0.00002 0.00009 0.00005 0.00003 -0.00001 -0.00006 -0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00014 -0.00001 0.00012 0.00006 0.00020 -0.00063 0.00050 -0.00144 0.00106 -0.00085 0.00029 -0.00050 0.00049 -0.00060 0.00001 0.00011 -0.00016 -0.00002 0.00001 0.00018 -0.00008 -0.00007 0.00000 0.00003 -0.00007 0.00004 0.00004 -0.00010 -0.00004 -0.00010 0.00041 0.00096 0.00027 0.00078 0.00006 -0.00005 -0.00001 -0.00047 0.00036 0.00012 -0.00046 -0.00077 0.00123 0.00000 0.00009 -0.00009 -0.00021 0.00017 0.00004 -0.00012 0.00021 -0.00008 0.00022 -0.00001 -0.00021 -0.00058 -0.00042 -0.00039 0.00096 0.00094 -0.00056 0.00038 0.00020 -0.00059 -0.00031 -0.00040 -0.00032 0.00026 0.00045 0.00026 -0.00014 -0.00008 0.00001 0.00019 0.00007 -0.00013 -0.00018 0.00038 -0.00075 -0.00003 0.00010 -0.00008 0.00000 0.00008 0.00006 0.00010 -0.00018 0.00001 0.00008 0.00005 0.00002 -0.00001 -0.00006 -0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00016 0.00032 0.00046 -0.00024 -0.00011 3.43768 3.50851 3.40045 3.57065 2.63237 2.80841 2.36112 2.66799 2.48404 2.70949 2.65903 2.67267 2.67258 2.06755 2.66340 2.06733 2.68402 2.06951 2.06945 2.86756 2.08085 2.08088 2.08366 2.07566 2.08365 1.50822 1.68870 2.01824 1.95351 1.92617 2.23331 2.12370 2.01243 2.18382 2.08694 2.05605 2.02445 2.20268 2.05892 2.12107 2.10320 2.07615 2.08205 2.12499 2.11063 2.08184 2.09072 2.11003 2.08730 2.08585 1.89905 1.90250 1.90239 1.94073 1.94063 1.87788 2.16334 1.90177 2.21808 1.92175 1.82608 1.92176 1.94247 1.90819 1.94248 -0.00007 3.14151 3.14158 0.00012 -3.14154 -0.00010 -3.14126 -1.02213 1.02297 -0.00021 3.14139 -1.05290 3.14137 1.05244 0.00007 -3.14148 -0.00013 -3.14158 0.00002 3.14157 -3.14156 -0.00001 -3.14157 0.00002 0.00002 -3.14158 3.14154 -0.00004 0.00000 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 -0.00001 -0.00001 3.14159 3.14158 0.00000 3.14010 -0.00149 1.04450 -2.09709 -1.04766 2.09393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000085 0.007723 0.002591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.545077e-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 1 1 2 2 3 3 4 5 5 6 6 7 9 9 10 10 11 11 12 13 13 13 15 15 15 6 8 8 13 14 15 14 7 8 7 9 10 11 16 12 17 12 18 19 14 20 21 22 23 24 1.8195 1.8564 1.8002 1.8889 1.3934 1.486 1.2497 1.4116 1.3148 1.4338 1.407 1.4144 1.4143 1.0941 1.4093 1.094 1.4204 1.0951 1.0951 1.5175 1.1011 1.1011 1.1027 1.0984 1.1027 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 8 14 7 1 1 7 5 5 6 1 1 2 6 6 11 7 7 12 9 9 12 10 10 11 2 2 2 14 14 20 3 3 4 3 3 3 22 22 23 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 8 13 15 8 7 9 9 6 10 10 2 5 5 11 16 16 12 17 17 12 18 18 11 19 19 14 20 21 20 21 21 4 13 13 22 23 24 23 24 24 86.3911 96.7001 115.6215 111.8833 110.3583 127.962 121.6797 115.3307 125.103 119.5663 117.8293 116.0366 126.1342 117.9673 121.5232 120.5094 118.9664 119.283 121.7506 120.9369 119.269 119.794 120.8834 119.5939 119.5228 108.8406 109.029 109.0212 111.1407 111.136 107.6268 123.9283 108.9516 127.1201 110.1264 104.6493 110.1267 111.2802 109.3053 111.2811 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 6 6 13 13 8 8 8 15 15 14 14 14 8 8 7 7 1 1 9 9 1 1 7 7 5 5 6 6 6 6 16 16 7 7 17 17 9 9 18 18 2 2 20 20 21 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 6 6 8 8 8 8 13 13 13 14 14 15 15 15 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 7 9 2 5 1 5 14 20 21 4 13 22 23 24 6 10 1 2 5 10 5 10 11 16 11 16 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 19 3 4 3 4 3 0.0038 179.9998 179.9985 -0.004 -180.0012 0.0016 -179.9706 -58.5854 58.6547 -0.01 179.9828 -60.3218 179.9876 60.2958 0.0002 -179.999 0.003 -179.9998 -0.0032 179.996 -179.9996 -0.0003 -179.9955 0.0033 0.0002 -180.001 179.9992 -0.001 0.0001 -180.0001 0.0002 179.9996 -179.9986 0.0008 0.0003 -179.9999 -179.9995 0.0003 -0.0005 179.9997 180.0002 0.0003 179.9132 -0.0943 59.8267 -120.1808 -60.0128 -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 = 0.0|-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 0 230.2424999999999 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6.769877 10.574838 9.098899 11.157288 10.492595 4.114915 2.730065 1.102677 11.286683 8.704341 12.248859 11.167141 4.665617 4.309704 0.000000 8.974819 6.064086 2.059190 3.813041 7.074779 9.442659 8.407224 7.177822 10.791889 8.934587 11.185450 10.342450 4.426769 3.313293 1.098412 11.614952 8.362837 12.266613 10.886292 4.583148 4.584658 1.817020 0.000000 8.432182 5.375685 2.133473 2.736665 6.956398 9.185097 8.346222 6.769195 10.574188 9.099035 11.156947 10.492616 4.115001 2.729881 1.102675 11.285796 8.704838 12.248488 11.167368 4.309935 4.666440 1.798818 1.817027 0.000000 1.2762954 0.1967434 0.1708372 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 5683 LenP2D= 18019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.46D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1386.51600533020 -1386.30043011653 0.215575213671 -1386.74991994113 -0.449489824597 -1386.77260696324 -0.022687022108 -1386.84490860465 -0.072301641411 -1386.84980668059 -0.004898075947 -1386.85086660101 -0.001059920421 -1386.85097987629 -0.000113275271 -1386.85100569085 -0.000025814569 -1386.85100759317 -0.000001902320 -1386.85104101021 -0.000033417039 -1386.85104104593 -0.000000035719 -1386.85104104686 -0.000000000929 -1386.85104118847 -0.000000141607 -1386.85104120980 -0.000000021336 -1386.85104121058 -0.000000000776 -1386.85104121063 -0.000000000046 -1386.85104121064 -0.000000000010 -1386.85104121065 -0.000000000009 -1386.85104121 19 1.382933401824e+03 -5.514706858714e+03 1.622857635014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.50807109e-02 9.44848842e-01 -2.17476261e-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 16 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005065348 -0.047264052 0.000145748 -0.007281626 -0.037058566 0.000108738 0.011236626 0.015899613 -0.000046183 -0.024794072 -0.063108521 0.000177062 0.012181075 0.021424833 -0.000056180 0.000441260 0.015431362 -0.000048686 -0.017491031 0.005651454 -0.000021150 0.010990661 0.013054070 -0.000057055 0.005769587 -0.010726621 0.000033748 -0.006481250 0.004085492 -0.000012745 0.010647060 0.002370326 -0.000005170 0.008852090 0.008713311 -0.000024224 0.012747159 0.027973015 -0.000098015 0.009254442 0.054252207 -0.000161281 -0.004139008 0.006444482 -0.000006622 0.002304418 -0.003137328 0.000011175 -0.001961615 0.002302094 -0.000008031 0.003730754 -0.000815767 0.000003772 0.001893006 0.002778614 -0.000007716 -0.003101269 -0.006336022 -0.003214614 -0.003085378 -0.006285121 0.003252295 -0.004930868 -0.002880859 -0.003017344 -0.006800235 0.000099830 0.000010460 -0.004916440 -0.002867845 0.003042020 0.063108521 0.014409543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1386.86696459202 -1386.86697892398 -0.000014331959 -1386.86697728607 0.000001637908 -1386.86697977586 -0.000002489789 -1386.86697992382 -0.000000147958 -1386.86697993341 -0.000000009587 -1386.86697993678 -0.000000003373 -1386.86697993717 -0.000000000392 -1386.86697993723 -0.000000000060 -1386.86697993723 0.000000000005 -1386.86697994 10 1.381992206031e+03 -5.473175207893e+03 1.602716023379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -88.127091 -88.121576 -18.822917 -18.778449 -14.018730 -10.049318 -9.996594 -9.961506 -9.956008 -9.953987 -9.951849 -9.925583 -9.919090 -9.918489 -9.917066 -7.728110 -7.722277 -5.750195 -5.746148 -5.745817 -5.740319 -5.738731 -5.731299 -1.024989 -0.948258 -0.902682 -0.788452 -0.759816 -0.738314 -0.700459 -0.681441 -0.665035 -0.629251 -0.563655 -0.550840 -0.525916 -0.507784 -0.469389 -0.450296 -0.449516 -0.445169 -0.431904 -0.418868 -0.411133 -0.401581 -0.389649 -0.386898 -0.365706 -0.361778 -0.348422 -0.336063 -0.320749 -0.319575 -0.317997 -0.310419 -0.276027 -0.273023 -0.253414 -0.250442 -0.238549 -0.218657 -0.204146 -0.071443 -0.061046 -0.046907 -0.037524 -0.028498 -0.013635 0.003912 0.041862 0.076369 0.088542 0.095580 0.104041 0.112713 0.125773 0.134884 0.139688 0.145349 0.157516 0.162729 0.178382 0.179096 0.205344 0.208933 0.217490 0.220224 0.231102 0.253940 0.261113 0.266093 0.269272 0.272123 0.280935 0.294748 0.311263 0.320492 0.325655 0.326933 0.341991 0.344160 0.350723 0.358964 0.366169 0.372929 0.377875 0.395704 0.396696 0.411547 0.414023 0.416470 0.424545 0.438056 0.469411 0.488799 0.489016 0.496264 0.516568 0.545256 0.572502 0.575018 0.586296 0.595387 0.602399 0.608600 0.611741 0.622940 0.648693 0.672686 0.684498 0.691784 0.710422 0.719309 0.742906 0.785848 0.806962 0.828756 0.841966 0.876955 0.882856 0.912963 0.921851 0.939647 0.978769 0.990709 1.007482 1.030886 1.033454 1.058920 1.078408 1.084130 1.126809 1.131307 1.148418 1.186284 1.266962 1.301403 1.438508 1.478175 1.619114 1.680460 5.078939 5.094054 5.102198 5.129028 5.197422 5.243903 7.393680 7.503204 22.283730 22.386514 22.440926 22.489463 22.525031 22.561694 22.589151 22.634160 22.653878 22.761173 31.539785 41.482010 41.512917 191.646688 191.776699 121.095879 121.096029 29.116147 29.117115 22.045413 15.957065 15.954871 15.958603 15.954837 15.954424 15.953445 15.955407 15.956411 15.954860 15.956343 18.392855 18.393201 17.454906 17.459857 17.452719 17.461340 17.472033 17.473979 2.493847 2.822886 1.855778 1.607734 1.876535 2.003378 1.738386 1.779254 1.812899 1.850884 1.712463 1.602387 1.783017 1.758321 1.436580 1.204348 1.691574 1.389336 1.474041 2.105314 1.094204 1.265349 1.639295 1.128312 1.731816 1.686620 1.561465 1.498765 1.144548 2.195436 1.910429 1.702577 1.461113 2.278131 1.450767 2.213576 2.212723 1.521704 1.712571 1.730672 2.281090 1.490599 2.046014 2.347325 1.761641 2.532316 2.087791 2.080026 1.832068 1.810878 1.274894 1.308989 1.165774 1.294077 1.554526 1.749031 1.077737 1.407223 1.794207 1.458288 1.428189 1.546254 1.218319 1.368941 1.366176 1.333349 1.235478 1.577073 1.690225 1.195278 1.977985 1.335208 1.889251 1.916188 1.364841 1.162958 1.320616 2.265993 2.054802 1.417661 2.183020 1.844783 1.905153 1.982089 1.542015 2.335190 1.582646 2.242001 2.157258 2.153726 2.632059 1.618831 3.100938 2.756356 2.789141 2.433779 2.067813 2.432178 2.655723 2.200912 3.051257 2.168901 1.993888 2.731888 2.256438 2.183003 2.739138 2.947107 2.407807 2.529299 2.611964 2.645556 2.678553 2.919885 2.630130 2.923761 2.958851 2.920123 2.813454 2.992173 3.040637 2.851423 3.017085 2.500748 2.709151 2.969920 2.686741 2.578030 2.831451 2.808178 2.863784 2.626228 2.673772 2.863229 2.993674 4.048087 5.063938 5.315276 13.839413 13.886188 13.834547 13.877994 13.878924 13.870518 29.765521 29.832885 57.409098 57.406401 57.402680 57.390933 57.409100 57.404788 57.386984 57.394535 57.396669 57.382178 80.068497 105.849743 105.842845 495.229692 495.375135 1.381992206031D+03 PT721.700S 2018-02-22T23:50:21.000+01:00 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 S S O O N C C C C C C C C C C H H H H H H H H H 0.348804 0.378598 -0.252424 -0.191579 0.022892 -0.367046 0.341686 -0.572276 -0.267932 -0.344013 -0.241129 -0.210595 -0.759118 0.286916 -0.504728 0.250190 0.259336 0.234502 0.234074 0.315126 0.315034 0.243528 0.236613 0.243540 0.00000 -10.04932 -9.99659 -9.96151 -9.95601 -9.95399 -9.95185 -9.92558 -9.91909 -9.91849 -9.91707 -7.72811 -7.72228 -5.75019 -5.74615 -5.74582 -5.74032 -5.73873 -5.73130 -1.02499 -0.94826 -0.90268 -0.78845 -0.75982 -0.73831 -0.70046 -0.68144 -0.66504 -0.62925 -0.56366 -0.55084 -0.52592 -0.50778 -0.46939 -0.45030 -0.44952 -0.44517 -0.43190 -0.41887 -0.41113 -0.40158 -0.38965 -0.38690 -0.36571 -0.36178 -0.34842 -0.33606 -0.32075 -0.31957 -0.31800 -0.31042 -0.27603 -0.27302 -0.25341 -0.25044 -0.23855 -0.21866 -0.20415 -0.07144 -0.06105 -0.04691 -0.03752 -0.02850 -0.01363 0.00391 0.04186 0.07637 0.08854 0.09558 0.10404 0.11271 0.12577 0.13488 0.13969 0.14535 0.15752 0.16273 0.17838 0.17910 0.20534 0.20893 0.21749 0.22022 0.23110 0.25394 0.26111 0.26609 0.26927 0.27212 0.28094 0.29475 0.31126 0.32049 0.32565 0.32693 0.34199 0.34416 0.35072 0.35896 0.36617 0.37293 0.37788 0.39570 0.39670 0.41155 0.41402 0.41647 0.42454 0.43806 0.46941 0.48880 0.48902 0.49626 0.51657 0.54526 0.57250 0.57502 0.58630 0.59539 0.60240 0.60860 0.61174 0.62294 0.64869 0.67269 0.68450 0.69178 0.71042 0.71931 0.74291 0.78585 0.80696 0.82876 0.84197 0.87696 0.88286 0.91296 0.92185 0.93965 0.97877 0.99071 1.00748 1.03089 1.03345 1.05892 1.07841 1.08413 1.12681 1.13131 1.14842 1.18628 1.26696 1.30140 1.43851 1.47817 1.61911 1.68046 5.07894 5.09405 5.10220 5.12903 5.19742 5.24390 7.39368 7.50320 22.28373 22.38651 22.44093 22.48946 22.52503 22.56169 22.58915 22.63416 22.65388 22.76117 31.53979 41.48201 41.51292 191.64669 191.77670 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74109 1.22727 0.97895 1.00615 1.09306 0.86419 1.78962 1.79672 1.80809 0.21173 0.21057 0.20935 0.59167 0.68445 0.82234 0.29802 0.49948 0.87674 0.74110 1.22726 0.97896 1.00645 1.09685 0.85706 1.78812 1.79476 1.81106 0.21207 0.21124 0.20882 0.57231 0.65610 0.86222 0.27722 0.47417 0.90021 1.13242 0.85927 0.95392 0.88885 1.02018 1.13257 1.25884 0.21562 0.32458 0.47424 1.13256 0.85913 0.97971 0.85658 1.25174 1.10944 1.00888 0.37473 0.27283 0.37749 1.15971 0.83033 0.87996 0.75707 0.99598 1.03924 0.90240 0.06539 0.04464 0.29961 1.17441 0.81389 0.74215 0.67480 0.92771 0.83286 0.82615 0.04869 0.02833 0.28351 1.17438 0.81399 0.76967 0.30922 0.83506 0.93146 0.82255 0.02284 -0.25863 0.20805 1.17455 0.81401 0.76789 0.69816 0.86589 0.85367 0.81037 0.11490 0.12827 0.28598 1.17437 0.81412 0.75115 0.54534 0.90185 0.94172 0.77528 0.02652 0.11396 0.22841 1.17438 0.81410 0.75364 0.54318 0.92513 0.92827 0.76284 0.04659 0.15197 0.23556 1.17442 0.81418 0.75593 0.52924 0.93940 0.90193 0.75975 0.15365 -0.03665 0.24759 1.17441 0.81418 0.75595 0.51768 0.91454 0.93124 0.75942 0.00257 0.08990 0.25023 1.17426 0.81414 0.71946 0.82553 0.85187 0.83642 0.98403 0.09357 0.12862 0.28821 1.17464 0.81396 0.80413 0.23971 0.90104 0.80874 0.72451 0.02677 0.06014 0.16097 1.17437 0.81434 0.75270 0.67363 0.66001 0.98590 0.98165 0.05340 0.20207 0.20157 0.51374 0.23909 0.51234 0.23278 0.51494 0.25308 0.51512 0.25261 0.49947 0.18610 0.49948 0.18613 0.50948 0.24413 0.51254 0.24898 0.50947 0.24411 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 S S O O N C C C C C C C C C C H H H H H H H H H 0.290512 0.324022 -0.260486 -0.223101 0.025666 -0.352495 0.371404 -0.513686 -0.272707 -0.335636 -0.239423 -0.210124 -0.716110 0.285384 -0.499636 0.247174 0.254875 0.231978 0.232270 0.314424 0.314398 0.246399 0.238483 0.246417 0.00000 8.96745624e-02 1.09475565e+00 -2.24310357e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2279 2.7826 -0.0057 2.7919 -75.1703 -101.5445 -104.2706 -11.9029 0.0152 -0.0060 18.4915 -7.8827 -10.6087 -11.9029 0.0152 -0.0060 -30.7719 88.0514 -0.6910 32.7059 95.4012 -0.2738 -16.1260 24.8765 -0.2592 -0.1495 -5258.7237 -1099.1862 -127.4344 -347.5141 0.8853 52.8475 1.1293 0.6949 1.4347 -1241.8986 -1163.2411 -225.9743 0.3587 0.1754 10.6858 0 -1386.8669799 7.087E-9 1.534E-4 13.7479651,-5.8606228,-7.8873424,-8.8494902,0.0112713,-0.0044745 C01 [X(C10H9N1O2S2)] 0.0896746 1.0947556 -0.0022431 @ 0.000209362 0.000191662 -0.000004708 0.000493500 0.000008963 0.000000494 0.000211491 -0.000288774 -0.000000069 0.000246116 0.000269770 0.000001976 -0.000002585 -0.000367281 -0.000003578 -0.000214494 -0.000253307 0.000003773 0.000233048 0.000245684 -0.000001626 -0.000636448 0.000116017 0.000006593 0.000048218 0.000029407 0.000000329 -0.000135992 -0.000011744 -0.000000368 0.000044725 -0.000018793 -0.000000006 0.000044568 -0.000060428 0.000000474 -0.000263464 0.000078684 -0.000000321 -0.000423146 -0.000007911 -0.000004391 -0.000156488 0.000000458 0.000000286 0.000018729 -0.000010238 -0.000000106 0.000015566 -0.000012297 -0.000000091 0.000004960 0.000018140 -0.000000309 0.000021827 0.000004520 -0.000000245 0.000082036 0.000016217 -0.000034154 0.000079454 0.000019268 0.000035908 0.000031396 0.000013341 -0.000005061 0.000016158 0.000005142 0.000000028 0.000031462 0.000013499 0.000005173 230.2424999999999 AuxInfo=1/0/N:15,12,11,10,9,13,7,6,14,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:24SSOO1N2C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s3;s9;s10;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000257592 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.2424999999999 0 1 AuxInfo=1/0/N:15,12,11,10,9,13,7,6,14,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:24SSOO1N2C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s3;s9;s10;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23278.inp" -scrdir="/scratch/" chk=000257592-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000620 0.000152 0.004578 0.001925 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.843041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.6000173502 184 420 184 62 62 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 24 24 24 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 0 230.2424999999999 AuxInfo=1/0/N:15,12,11,10,9,13,7,6,14,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:24SSOO1N2C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s3;s9;s10;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.131607 0.000000 6.915811 4.037526 0.000000 6.115987 2.988336 2.333970 0.000000 2.705092 2.785841 5.107856 5.235988 0.000000 1.819473 4.275679 7.437324 7.175756 2.404196 0.000000 2.679806 4.007846 6.480271 6.627948 1.411582 1.433792 0.000000 1.856359 1.800199 5.125637 4.659923 1.314814 2.516217 2.259381 0.000000 2.905139 5.662243 8.806841 8.580189 3.718443 1.407039 2.480822 3.920321 0.000000 4.032840 5.276761 7.154915 7.671933 2.507848 2.461218 1.414400 3.608646 2.870823 0.000000 4.168314 6.601410 9.292110 9.390233 4.230249 2.417930 2.823424 4.803012 1.414279 2.461408 0.000000 4.608767 6.440422 8.560388 8.991757 3.763261 2.804438 2.432577 4.679841 2.466375 1.409316 1.420357 0.000000 4.550847 1.888947 2.370208 2.480619 2.912033 5.129153 4.323045 2.757232 6.521181 5.242733 7.141376 6.598900 0.000000 5.815911 2.778889 1.393441 1.249716 4.426966 6.589624 5.838493 4.134945 7.991532 6.744010 8.653714 8.110111 1.517481 0.000000 8.234085 5.215145 1.485989 2.750287 6.573758 8.873744 7.956126 6.498668 10.255225 8.639159 10.772123 10.045365 3.754495 2.437340 0.000000 3.138694 6.172969 9.595274 9.150273 4.591835 2.187827 3.478320 4.546098 1.094098 3.964891 2.183658 3.458196 7.258961 8.679409 11.013228 0.000000 4.845421 5.512461 6.727030 7.569633 2.768519 3.450419 2.170518 4.042452 3.964742 1.094026 3.462019 2.192203 5.090171 6.525419 8.189075 5.058833 0.000000 5.068709 7.654852 10.383447 10.472490 5.325194 3.411920 3.918500 5.862226 2.171172 3.448171 1.095138 2.182323 8.235957 9.747630 11.864481 2.505187 4.363359 0.000000 5.702789 7.410881 9.209633 9.838552 4.667842 3.899431 3.426166 5.685377 3.451341 2.170194 2.179351 1.095093 7.396966 8.887206 10.683212 4.353514 2.525922 2.504144 0.000000 4.691139 2.477277 2.652256 3.193620 2.756267 5.026431 4.091178 2.895132 6.370966 4.867736 6.871883 6.233244 1.101117 2.172666 4.062956 7.173004 4.629465 7.958082 6.971224 0.000000 4.691592 2.477183 2.653628 3.192606 2.757253 5.027193 4.092155 2.895685 6.371756 4.868846 6.872818 6.234305 1.101135 2.172620 4.063768 7.173692 4.630657 7.959010 6.972330 1.777435 0.000000 8.433289 5.376655 2.133471 2.737130 6.956575 9.185734 8.346438 6.769877 10.574838 9.098899 11.157288 10.492596 4.114916 2.730065 1.102677 11.286683 8.704341 12.248859 11.167142 4.665617 4.309704 0.000000 8.974818 6.064085 2.059189 3.813041 7.074779 9.442659 8.407224 7.177821 10.791888 8.934586 11.185449 10.342450 4.426768 3.313293 1.098412 11.614952 8.362836 12.266613 10.886292 4.583147 4.584657 1.817020 0.000000 8.432182 5.375685 2.133473 2.736665 6.956398 9.185097 8.346222 6.769194 10.574187 9.099035 11.156947 10.492615 4.115001 2.729881 1.102675 11.285796 8.704838 12.248488 11.167368 4.309935 4.666439 1.798817 1.817027 0.000000 C10H9NO2S2 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 0 230.2424999999999 AuxInfo=1/0/N:15,12,11,10,9,13,7,6,14,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:24SSOO1N2C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s3;s9;s10;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2762956 0.1967434 0.1708372 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= 6786 NPrTT= 33751 LenC2= 5683 LenP2D= 18019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.46D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 171 171 171 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1386.53400525774 -1386.11425644924 0.419748808497 -1386.74251216214 -0.628255712894 -1386.77988118781 -0.037369025676 -1386.84058441168 -0.060703223870 -1386.86039699166 -0.019812579981 -1386.86668269538 -0.006285703711 -1386.86700597074 -0.000323275367 -1386.86705772181 -0.000051751064 -1386.86706131822 -0.000003596414 -1386.86697640005 0.000084918176 -1386.86697605484 0.000000345208 -1386.86697657445 -0.000000519613 -1386.86697668568 -0.000000111227 -1386.86697675533 -0.000000069652 -1386.86697675790 -0.000000002573 -1386.86697675810 -0.000000000196 -1386.86697675817 -0.000000000067 -1386.86697675814 0.000000000023 -1386.86697676 19 1.381992172565e+03 -5.473175142564e+03 1.602715975891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021826. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.01D-14 1.33D-09 XBig12= 5.04D+02 1.62D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.01D-14 1.33D-09 XBig12= 2.09D+02 3.22D+00. 72 vectors produced by pass 2 Test12= 1.01D-14 1.33D-09 XBig12= 1.21D+00 1.27D-01. 72 vectors produced by pass 3 Test12= 1.01D-14 1.33D-09 XBig12= 2.05D-03 6.83D-03. 62 vectors produced by pass 4 Test12= 1.01D-14 1.33D-09 XBig12= 7.44D-07 8.99D-05. 16 vectors produced by pass 5 Test12= 1.01D-14 1.33D-09 XBig12= 7.11D-11 1.23D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.33D-09 XBig12= 6.28D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 368 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.832 -14.020 162.218 0.010 0.013 65.650 426.692 -40.566 393.810 0.038 0.037 98.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT965.900S 2018-02-22T23:54:30.000+01:00 -88.12710 -88.12158 -18.82292 -18.77845 -14.01873 -10.04932 -9.99659 -9.96151 -9.95601 -9.95399 -9.95185 -9.92558 -9.91909 -9.91849 -9.91707 -7.72811 -7.72228 -5.75020 -5.74615 -5.74582 -5.74032 -5.73873 -5.73130 -1.02499 -0.94826 -0.90268 -0.78845 -0.75982 -0.73832 -0.70046 -0.68144 -0.66503 -0.62925 -0.56366 -0.55084 -0.52592 -0.50779 -0.46939 -0.45030 -0.44952 -0.44517 -0.43190 -0.41887 -0.41113 -0.40158 -0.38965 -0.38690 -0.36571 -0.36178 -0.34842 -0.33606 -0.32075 -0.31957 -0.31800 -0.31042 -0.27603 -0.27302 -0.25341 -0.25044 -0.23855 -0.21866 -0.20415 -0.07144 -0.06104 -0.04691 -0.03752 -0.02850 -0.01364 0.00391 0.04186 0.07637 0.08854 0.09558 0.10404 0.11271 0.12577 0.13488 0.13969 0.14535 0.15752 0.16273 0.17838 0.17910 0.20534 0.20893 0.21750 0.22022 0.23110 0.25394 0.26111 0.26609 0.26927 0.27212 0.28094 0.29474 0.31126 0.32049 0.32565 0.32692 0.34199 0.34416 0.35072 0.35897 0.36617 0.37293 0.37788 0.39570 0.39669 0.41154 0.41402 0.41647 0.42455 0.43806 0.46941 0.48880 0.48902 0.49625 0.51656 0.54526 0.57250 0.57502 0.58630 0.59538 0.60240 0.60860 0.61174 0.62294 0.64869 0.67269 0.68450 0.69178 0.71042 0.71931 0.74289 0.78584 0.80696 0.82876 0.84196 0.87696 0.88286 0.91296 0.92185 0.93965 0.97876 0.99071 1.00749 1.03089 1.03345 1.05893 1.07841 1.08413 1.12679 1.13129 1.14842 1.18629 1.26696 1.30141 1.43851 1.47816 1.61913 1.68047 5.07893 5.09406 5.10219 5.12904 5.19741 5.24390 7.39368 7.50320 22.28373 22.38652 22.44093 22.48946 22.52503 22.56169 22.58915 22.63416 22.65388 22.76117 31.53978 41.48201 41.51292 191.64669 191.77670 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 S S O O N C C C C C C C C C C H H H H H H H H H 0.290532 0.324030 -0.260494 -0.223123 0.025679 -0.352484 0.371377 -0.513686 -0.272716 -0.335654 -0.239433 -0.210113 -0.716133 0.285438 -0.499632 0.247179 0.254877 0.231981 0.232269 0.314423 0.314396 0.246394 0.238482 0.246411 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 S S O O N C C C C C C C C C C 0.290532 0.324030 -0.260494 -0.223123 0.025679 -0.352484 0.371377 -0.513686 -0.025537 -0.080776 -0.007453 0.022156 -0.087314 0.285438 0.231654 0.00000 -5.90413753e-02 1.09685666e+00 -3.97531193e-04 2.52831593e+02 -1.40203344e+01 1.62217588e+02 9.55496801e-03 1.26249017e-02 6.56504240e+01 -4.8977 -3.8236 -0.6675 -0.0032 -0.0027 -0.0020 18.9200 29.3676 52.9746 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 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 18.8755 29.3593 52.9744 62.5777 98.5961 104.8116 147.7733 165.0291 184.6212 190.2414 271.3233 287.6895 343.5221 383.6632 388.4142 428.9051 485.4086 510.4361 547.0898 573.0902 581.4310 610.1851 655.2612 677.4480 731.6642 732.8701 765.3476 834.2186 840.8157 862.3489 898.9811 914.5878 945.3533 965.6825 983.8941 1017.2875 1039.3937 1112.9238 1118.2291 1135.8970 1136.1147 1150.4477 1169.0359 1223.5489 1272.4865 1285.9742 1375.5111 1414.1825 1423.8981 1431.7007 1442.9623 1454.4768 1463.3068 1467.6071 1568.9141 1601.4943 1649.4896 3008.2874 3053.2035 3111.8956 3120.9762 3137.1911 3151.1456 3155.6285 3165.3234 3175.7539 5.3990 6.1005 5.6744 3.4283 1.1897 4.7196 5.9913 3.0029 5.7706 8.6091 5.1259 6.6620 8.3693 11.4628 9.8570 3.1303 8.9898 6.3302 2.8249 9.8467 4.8982 8.8856 5.6575 7.1498 2.6044 6.8857 1.5553 6.6462 6.8497 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