Gaussian 09 GINC-KIMIK2065 CBGUSER 000287236 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.10939999999988 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,16,17,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1/rA:21OO1O1O1O1NNNNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6;s7;;s10;s1s10;s1s11;s2s6s10;s3s7s11;s4s8s12;s5s9s13;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17147.inp" -scrdir="/scratch/" chk=000287236.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 000287236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 12 13 14 15 16 17 8 14 18 9 15 19 16 20 17 21 11 12 14 13 15 16 17 1.3894 1.3894 1.2093 1.2093 1.212 1.212 1.4002 1.4253 1.0273 1.4002 1.4253 1.0273 1.4092 1.027 1.4092 1.027 1.4286 1.3917 1.4694 1.3917 1.4694 1.4747 1.4747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 14 9 9 15 6 6 16 7 7 17 11 11 12 10 10 13 1 1 10 1 1 11 2 2 6 3 3 7 4 4 8 5 5 9 1 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 13 14 18 18 15 19 19 16 20 20 17 21 21 12 14 14 13 15 15 10 16 16 11 17 17 6 10 10 7 11 11 8 12 12 9 13 13 103.8507 124.7921 115.6263 119.5815 124.7921 115.6263 119.5816 124.0569 116.0902 119.8529 124.0569 116.0901 119.853 105.8222 133.475 120.7028 105.8221 133.475 120.7029 112.2524 122.0715 125.6761 112.2525 122.0716 125.6759 116.2301 130.5709 113.199 116.2301 130.5709 113.199 118.8775 129.5494 111.5731 118.8775 129.5493 111.5732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 14 14 18 18 8 8 18 18 15 15 19 19 9 9 19 19 6 6 20 20 7 7 21 21 12 12 14 14 11 11 14 14 11 11 12 12 10 10 15 15 10 10 13 13 1 1 10 10 1 1 11 11 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 12 12 13 13 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 10 16 11 17 16 20 16 20 2 10 2 10 17 21 17 21 3 11 3 11 4 12 4 12 5 13 5 13 13 15 13 15 1 16 1 16 2 6 2 6 1 17 1 17 3 7 3 7 4 8 4 8 5 9 5 9 0.0009 -179.9955 -0.0031 179.996 -0.0145 179.9929 179.9866 -0.0059 -179.991 0.0012 0.0077 -180.0 0.0226 -179.9967 -179.9906 -0.0099 179.984 -0.0067 -0.0023 -179.993 -179.9933 0.0158 -0.0011 -179.9919 179.9841 -0.0221 0.0041 179.9979 -0.0032 179.9975 -179.9989 0.0018 0.0015 179.9977 179.9978 -0.006 -0.0057 -179.9966 179.9992 0.0083 0.004 -179.9951 -179.9966 0.0044 0.0043 179.9933 -179.995 -0.006 0.0003 179.9899 -179.9956 -0.006 0.0033 -179.9897 -179.9977 0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 126 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 21 21 21 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= 6105 NPrTT= 32754 LenC2= 5458 LenP2D= 18992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.77D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01236 0.01239 0.01243 0.01244 0.01298 0.01298 0.01326 0.01326 0.01370 0.01373 0.01450 0.01451 0.01593 0.01595 0.01642 0.01645 0.01804 0.01839 0.15965 0.16000 0.16000 0.16211 0.19974 0.22441 0.22519 0.24479 0.24996 0.25000 0.25000 0.25000 0.25000 0.25010 0.25205 0.28839 0.34156 0.34287 0.34872 0.35436 0.36124 0.38538 0.39255 0.41122 0.42151 0.43190 0.43215 0.43244 0.43252 0.43472 0.44438 0.44916 0.45808 0.47169 0.48270 0.79810 0.98995 0.99737 1.00299 RFO step: Lambda=-1.77714509D-06. 1 2 0.00040432 0.00000029 0.00000016 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.63726 2.63726 2.38066 2.38066 2.38640 2.38640 2.66977 2.66955 1.93370 2.66977 2.66955 1.93370 2.65203 1.93368 2.65203 1.93368 2.73725 2.64526 2.79799 2.64526 2.79799 2.77421 2.77421 1.83838 2.19897 2.03701 2.04720 2.19897 2.03701 2.04720 2.17892 2.04366 2.06061 2.17892 2.04366 2.06061 1.84972 2.32789 2.10558 1.84972 2.32789 2.10558 1.94348 2.11883 2.22087 1.94348 2.11883 2.22087 2.08990 2.24633 1.94695 2.08990 2.24633 1.94695 2.12911 2.23898 1.91509 2.12911 2.23898 1.91509 0.00001 -3.14156 -0.00003 3.14157 0.00000 3.14156 3.14156 -0.00006 -3.14150 -0.00010 0.00013 3.14153 0.00004 3.14154 3.14153 -0.00015 3.14141 0.00005 -0.00008 -3.14145 3.14153 0.00008 -0.00003 -3.14148 3.14157 -0.00009 0.00007 3.14159 -0.00003 3.14158 -3.14159 0.00002 0.00001 3.14158 3.14158 -0.00004 -0.00013 -3.14151 3.14149 0.00011 0.00004 -3.14156 -3.14157 0.00002 0.00017 3.14151 -3.14141 -0.00007 0.00007 3.14151 -3.14150 -0.00006 -0.00002 -3.14154 3.14158 0.00007 -0.00013 -0.00013 -0.00014 -0.00014 -0.00029 -0.00029 0.00028 -0.00008 -0.00002 0.00028 -0.00008 -0.00002 -0.00009 -0.00007 -0.00009 -0.00007 -0.00027 0.00028 -0.00002 0.00028 -0.00002 0.00005 0.00005 0.00000 -0.00012 0.00008 0.00005 -0.00012 0.00008 0.00005 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00011 -0.00009 -0.00002 0.00011 -0.00009 0.00002 0.00009 -0.00011 0.00002 0.00009 -0.00011 0.00000 -0.00021 0.00021 0.00000 -0.00021 0.00021 0.00004 -0.00019 0.00015 0.00004 -0.00019 0.00015 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 0.00000 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 0.00001 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 0.00002 0.00002 0.00021 0.00021 0.00021 0.00021 -0.00004 -0.00033 -0.00001 -0.00004 -0.00033 -0.00001 -0.00021 -0.00001 -0.00021 -0.00001 -0.00012 -0.00002 -0.00008 -0.00002 -0.00008 -0.00010 -0.00010 -0.00008 -0.00003 0.00007 -0.00004 -0.00003 0.00007 -0.00004 -0.00013 0.00007 0.00007 -0.00013 0.00007 0.00007 0.00001 0.00014 -0.00015 0.00001 0.00014 -0.00015 0.00003 0.00008 -0.00011 0.00003 0.00008 -0.00011 -0.00005 -0.00016 0.00021 -0.00005 -0.00016 0.00021 -0.00013 -0.00008 0.00021 -0.00013 -0.00008 0.00021 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 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00030 -0.00022 -0.00022 -0.00036 -0.00036 0.00063 -0.00004 -0.00004 0.00063 -0.00004 -0.00004 -0.00009 -0.00016 -0.00009 -0.00016 -0.00054 0.00063 0.00005 0.00063 0.00005 0.00020 0.00020 -0.00001 -0.00053 0.00033 0.00020 -0.00053 0.00033 0.00020 -0.00008 0.00017 -0.00008 -0.00008 0.00017 -0.00008 -0.00006 0.00038 -0.00032 -0.00006 0.00038 -0.00032 0.00007 0.00028 -0.00034 0.00007 0.00028 -0.00034 -0.00001 -0.00075 0.00076 -0.00001 -0.00075 0.00076 0.00022 -0.00074 0.00052 0.00022 -0.00074 0.00052 -0.00004 -0.00007 0.00009 0.00008 -0.00002 -0.00001 -0.00001 0.00000 -0.00035 0.00034 -0.00035 0.00033 0.00004 0.00004 0.00004 0.00005 0.00044 -0.00032 0.00043 -0.00033 0.00021 -0.00028 0.00020 -0.00029 -0.00009 0.00023 -0.00009 0.00023 0.00007 0.00005 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00005 0.00047 -0.00029 0.00042 -0.00034 -0.00010 -0.00009 -0.00008 -0.00007 -0.00050 0.00035 -0.00052 0.00033 -0.00023 0.00030 -0.00026 0.00027 0.00014 -0.00021 0.00013 -0.00021 -0.00028 -0.00028 -0.00001 -0.00001 -0.00015 -0.00015 0.00059 -0.00036 -0.00004 0.00059 -0.00036 -0.00004 -0.00030 -0.00017 -0.00030 -0.00017 -0.00066 0.00061 -0.00003 0.00061 -0.00003 0.00010 0.00010 -0.00009 -0.00056 0.00040 0.00016 -0.00056 0.00040 0.00016 -0.00021 0.00023 -0.00002 -0.00021 0.00023 -0.00002 -0.00005 0.00052 -0.00047 -0.00005 0.00052 -0.00047 0.00010 0.00036 -0.00046 0.00010 0.00036 -0.00046 -0.00006 -0.00091 0.00097 -0.00006 -0.00091 0.00097 0.00009 -0.00082 0.00073 0.00009 -0.00082 0.00073 -0.00004 -0.00007 0.00008 0.00008 -0.00001 0.00000 -0.00001 0.00000 -0.00034 0.00033 -0.00034 0.00033 0.00003 0.00004 0.00004 0.00005 0.00043 -0.00032 0.00043 -0.00032 0.00020 -0.00028 0.00020 -0.00029 -0.00008 0.00024 -0.00009 0.00023 0.00007 0.00005 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00005 0.00046 -0.00029 0.00042 -0.00033 -0.00009 -0.00009 -0.00008 -0.00007 -0.00049 0.00035 -0.00051 0.00032 -0.00023 0.00030 -0.00026 0.00027 0.00014 -0.00021 0.00013 -0.00021 2.63698 2.63698 2.38065 2.38065 2.38625 2.38625 2.67036 2.66918 1.93366 2.67036 2.66918 1.93366 2.65173 1.93351 2.65173 1.93351 2.73659 2.64587 2.79795 2.64587 2.79795 2.77431 2.77431 1.83829 2.19841 2.03742 2.04736 2.19841 2.03742 2.04736 2.17870 2.04389 2.06059 2.17870 2.04389 2.06059 1.84967 2.32841 2.10511 1.84967 2.32841 2.10511 1.94358 2.11919 2.22042 1.94358 2.11919 2.22042 2.08985 2.24542 1.94792 2.08985 2.24542 1.94792 2.12920 2.23816 1.91582 2.12920 2.23816 1.91582 -0.00003 3.14156 0.00005 -3.14154 -0.00001 3.14156 3.14155 -0.00007 3.14134 0.00023 -0.00022 -3.14133 0.00007 3.14158 3.14157 -0.00010 -3.14134 -0.00027 0.00034 3.14141 -3.14145 -0.00020 0.00017 3.14142 3.14149 0.00014 -0.00002 -3.14136 0.00004 -3.14156 -3.14156 0.00002 -0.00001 3.14159 -3.14159 0.00001 0.00033 3.14139 -3.14128 -0.00022 -0.00006 3.14153 3.14154 -0.00006 -0.00032 -3.14133 3.14127 0.00025 -0.00016 -3.14138 3.14142 0.00020 0.00011 3.14144 -3.14148 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000097 0.000945 0.000404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.569827e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 12 13 14 15 16 17 8 14 18 9 15 19 16 20 17 21 11 12 14 13 15 16 17 1.3956 1.3956 1.2598 1.2598 1.2628 1.2628 1.4128 1.4127 1.0233 1.4128 1.4127 1.0233 1.4034 1.0233 1.4034 1.0233 1.4485 1.3998 1.4806 1.3998 1.4806 1.468 1.468 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 12 8 8 14 9 9 15 6 6 16 7 7 17 11 11 12 10 10 13 1 1 10 1 1 11 2 2 6 3 3 7 4 4 8 5 5 9 1 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 13 14 18 18 15 19 19 16 20 20 17 21 21 12 14 14 13 15 15 10 16 16 11 17 17 6 10 10 7 11 11 8 12 12 9 13 13 105.3316 125.9917 116.7123 117.296 125.9917 116.7123 117.296 124.8429 117.0929 118.0642 124.8429 117.0929 118.0642 105.981 133.3784 120.6406 105.981 133.3784 120.6406 111.3532 121.4002 127.2466 111.3532 121.4002 127.2466 119.7426 128.7055 111.5519 119.7426 128.7055 111.5519 121.9893 128.2844 109.7264 121.9893 128.2844 109.7264 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 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 13 13 12 12 14 14 18 18 8 8 18 18 15 15 19 19 9 9 19 19 6 6 20 20 7 7 21 21 12 12 14 14 11 11 14 14 11 11 12 12 10 10 15 15 10 10 13 13 1 1 10 10 1 1 11 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 12 12 13 13 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 10 16 11 17 16 20 16 20 2 10 2 10 17 21 17 21 3 11 3 11 4 12 4 12 5 13 5 13 13 15 13 15 1 16 1 16 2 6 2 6 1 17 1 17 3 7 3 7 4 8 4 8 5 9 5 0.0007 180.0019 -0.0017 -180.0013 0.0 179.9982 179.9981 -0.0037 180.0054 -0.0057 0.0073 -180.0038 0.0024 179.9972 179.9967 -0.0086 -180.0106 0.0026 -0.0048 180.0084 -180.0035 0.0047 -0.0016 180.0065 179.9989 -0.0053 0.0042 -180.0 -0.0015 -180.0006 -179.9999 0.001 0.0005 179.9992 -180.0009 -0.0022 -0.0077 180.0047 -180.0059 0.0065 0.002 180.0016 180.0013 0.0009 0.0097 -180.0049 180.0107 -0.004 0.0038 -180.0049 180.0052 -0.0035 -0.0013 180.0033 -180.0008 -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 0 232.10939999999988 AuxInfo=1/0/N:10,11,12,13,14,15,16,17,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1/rA:21OO1O1O1O1NNNNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6;s7;;s10;s1s10;s1s11;s2s6s10;s3s7s11;s4s8s12;s5s9s13;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.742769 0.000000 4.742768 3.199691 0.000000 2.994092 5.405991 6.907570 0.000000 2.994092 6.907571 5.405990 5.778617 0.000000 4.127941 2.239942 4.961238 3.557490 6.931590 0.000000 4.127940 4.961238 2.239941 6.931590 3.557490 6.124512 0.000000 3.693985 3.550260 5.869148 2.259332 6.674734 1.400237 6.615844 0.000000 3.693983 5.869148 3.550259 6.674733 2.259331 6.615843 1.400238 6.826458 0.000000 2.309025 2.435709 3.240956 3.690060 4.676746 2.416705 3.819688 2.810259 4.201180 0.000000 2.309026 3.240957 2.435707 4.676747 3.690060 3.819689 2.416704 4.201182 2.810257 1.428614 0.000000 1.389401 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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 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13243 0.85915 0.96726 0.89386 0.99091 1.20881 1.21367 0.16452 0.31380 0.42248 1.13244 0.85920 0.97266 0.84723 1.30610 1.06331 1.04102 0.43708 0.17738 0.35529 1.13244 0.85920 0.97266 0.84723 1.30611 1.06331 1.04102 0.43709 0.17738 0.35529 1.13244 0.85922 0.97149 0.85045 1.27205 1.08809 1.04980 0.40572 0.22128 0.36189 1.13244 0.85922 0.97149 0.85045 1.27205 1.08809 1.04980 0.40573 0.22128 0.36189 1.15923 0.83107 0.83287 0.73353 0.99131 0.86725 1.21465 0.17021 0.09356 0.47086 1.15923 0.83107 0.83287 0.73353 0.99131 0.86725 1.21465 0.17021 0.09356 0.47086 1.15921 0.83111 0.83300 0.72272 0.99725 0.87505 1.20909 0.18589 0.06079 0.46276 1.15921 0.83111 0.83300 0.72272 0.99726 0.87505 1.20909 0.18589 0.06079 0.46276 1.17425 0.81380 0.75162 0.45843 0.91538 0.91470 0.82157 -0.10971 -0.07601 0.23088 1.17425 0.81380 0.75162 0.45843 0.91538 0.91470 0.82157 -0.10971 -0.07601 0.23088 1.17434 0.81381 0.76660 0.39951 0.84559 0.86700 0.85188 0.00499 0.03487 0.20402 1.17434 0.81381 0.76660 0.39951 0.84559 0.86700 0.85188 0.00499 0.03487 0.20402 1.17440 0.81393 0.78737 0.18310 0.84781 0.90067 0.79581 0.08340 0.10457 0.15110 1.17440 0.81393 0.78737 0.18310 0.84781 0.90067 0.79581 0.08340 0.10457 0.15110 1.17436 0.81405 0.78727 0.13201 0.88852 0.86423 0.80648 0.13340 0.04623 0.15482 1.17436 0.81405 0.78727 0.13201 0.88852 0.86423 0.80648 0.13340 0.04623 0.15482 0.48268 0.17559 0.48268 0.17559 0.48229 0.16935 0.48229 0.16935 0.0000 -2.1299 0.0008 2.1299 -52.3885 -135.0187 -94.0638 -0.0006 -0.0009 0.0011 41.4351 -41.1950 -0.2402 -0.0006 -0.0009 0.0011 -0.0013 2.6543 -0.0194 0.0019 -81.5445 0.0206 0.0004 2.2540 -0.0062 0.0021 -1887.2054 -1930.7738 -86.8068 -0.0050 0.0017 0.0066 0.0303 0.0207 0.0191 -908.3384 -545.5833 -264.3865 0.0059 0.0052 0.0022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.10939999999988 AuxInfo=1/0/N:10,11,12,13,14,15,16,17,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1/rA:21OO1O1O1O1NNNNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6;s7;;s10;s1s10;s1s11;s2s6s10;s3s7s11;s4s8s12;s5s9s13;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.780393 0.000000 4.780393 3.135324 0.000000 2.984273 5.558945 6.982587 0.000000 2.984273 6.982588 5.558945 5.694679 0.000000 4.103937 2.312679 4.948737 3.642423 6.930650 0.000000 4.103937 4.948737 2.312679 6.930650 3.642423 6.105115 0.000000 3.665250 3.637117 5.876912 2.332805 6.644270 1.412782 6.594684 0.000000 3.665250 5.876912 3.637117 6.644270 2.332805 6.594684 1.412782 6.796580 0.000000 2.308624 2.472272 3.263988 3.745532 4.719927 2.392609 3.816777 2.796618 4.203078 0.000000 2.308624 3.263989 2.472272 4.719927 3.745532 3.816777 2.392609 4.203078 2.796618 1.448492 0.000000 1.395578 3.698144 4.542513 2.459090 4.322639 2.715188 4.573970 2.348504 4.538611 1.399811 2.274661 0.000000 1.395578 4.542513 3.698144 4.322639 2.459090 4.573970 2.715188 4.538611 2.348504 2.274661 1.399811 2.219280 0.000000 3.703123 1.259791 3.536283 4.306359 6.194793 1.412663 4.822408 2.517397 5.477700 1.480631 2.690054 2.502868 3.740669 0.000000 3.703123 3.536283 1.259790 6.194793 4.306359 4.822408 1.412663 5.477700 2.517397 2.690054 1.480631 3.740669 2.502868 3.482327 0.000000 2.497536 4.299539 5.832924 1.262828 5.460263 2.496197 6.040252 1.403394 5.970735 2.569474 3.712161 1.468050 3.626668 3.044769 5.150451 0.000000 2.497536 5.832924 4.299539 5.460263 1.262828 6.040251 2.496197 5.970735 1.403394 3.712161 2.569474 3.626668 1.468050 5.150451 3.044769 4.955458 0.000000 5.127065 2.513690 5.505614 4.416172 7.942371 1.023269 6.911341 2.083916 7.506911 3.333529 4.711374 3.737124 5.563200 2.090097 5.569300 3.379494 7.024440 0.000000 5.127064 5.505614 2.513691 7.942371 4.416173 6.911341 1.023269 7.506911 2.083916 4.711374 3.333529 5.563200 3.737124 5.569300 2.090097 7.024440 3.379494 7.652526 0.000000 4.542109 4.400690 6.850503 2.559321 7.524181 2.088013 7.617822 1.023257 7.797262 3.817959 5.225976 3.299447 5.513305 3.399613 6.493941 2.089920 6.923315 2.338781 8.529065 0.000000 4.542109 6.850504 4.400690 7.524181 2.559321 7.617822 2.088013 7.797262 1.023257 5.225976 3.817959 5.513305 3.299447 6.493941 3.399613 6.923315 2.089920 8.529065 2.338781 8.791221 0.000000 0.7393889 0.4033181 0.2609671 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= 172 172 172 173 173 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 6105 NPrTT= 32754 LenC2= 5460 LenP2D= 18950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.22D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -900.753846496771 -900.615575949334 0.138270547437 -901.132297119975 -0.516721170641 -901.168065641164 -0.035768521189 -901.223229241591 -0.055163600427 -901.248174307253 -0.024945065662 -901.249707868058 -0.001533560805 -901.249862515460 -0.000154647402 -901.249895405162 -0.000032889702 -901.249898443717 -0.000003038554 -901.249880630242 0.000017813474 -901.249880419018 0.000000211225 -901.249880771041 -0.000000352024 -901.249880853388 -0.000000082347 -901.249880900476 -0.000000047088 -901.249880902184 -0.000000001708 -901.249880902322 -0.000000000138 -901.249880902373 -0.000000000051 -901.249880902371 0.000000000003 -901.249880902 19 8.984025032072e+02 -4.472189792476e+03 1.491852435965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.80905224e-06 -8.37973327e-01 3.01611602e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 0.000000558 -0.000971115 0.000003897 -0.021172873 -0.077341316 -0.000005040 0.021171918 -0.077343374 -0.000006603 0.016300281 0.076503197 -0.000006008 -0.016298966 0.076502992 -0.000005267 -0.002887606 0.003788376 -0.000002606 0.002887513 0.003788629 -0.000001332 -0.002575824 -0.002275980 -0.000008154 0.002575010 -0.002277220 -0.000008529 0.008137034 0.001363234 -0.000013221 -0.008136605 0.001364294 -0.000002400 0.018929615 0.000709495 -0.000001627 -0.018930305 0.000708541 -0.000006116 0.029587643 0.052517921 0.000017642 -0.029587133 0.052519731 0.000022063 -0.008976469 -0.057788303 0.000016040 0.008976101 -0.057786957 0.000011754 -0.007528986 -0.001607236 0.000000542 0.007529042 -0.001607329 -0.000000039 -0.005336549 0.004616125 -0.000002312 0.005336602 0.004616296 -0.000002684 0.077343374 0.025306430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -901.269855679538 -901.269794539050 0.000061140488 -901.269836912872 -0.000042373822 -901.269933896453 -0.000096983581 -901.269940195307 -0.000006298854 -901.269940712169 -0.000000516862 -901.269940803292 -0.000000091124 -901.269940803767 -0.000000000474 -901.269940804223 -0.000000000456 -901.269940804256 -0.000000000033 -901.269940804277 -0.000000000021 -901.269940804 11 8.975602842747e+02 -4.454062853145e+03 1.483260659978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 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 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 -18.890264 -18.768380 -18.768380 -18.762920 -18.762918 -14.112568 -14.112567 -14.107896 -14.107892 -10.050437 -10.050420 -10.046833 -10.046814 -10.023045 -10.023029 -9.982016 -9.981806 -1.087584 -1.010018 -1.008883 -0.978410 -0.977582 -0.946465 -0.945838 -0.814863 -0.806506 -0.805650 -0.780495 -0.687776 -0.670664 -0.627742 -0.617619 -0.582339 -0.577654 -0.544263 -0.543920 -0.519184 -0.478923 -0.477710 -0.461273 -0.445801 -0.437223 -0.421974 -0.401242 -0.388864 -0.388714 -0.388524 -0.382621 -0.372371 -0.362486 -0.325995 -0.325042 -0.291654 -0.264358 -0.248289 -0.245953 -0.244767 -0.228096 -0.219328 -0.218428 -0.131863 -0.109955 -0.051879 -0.036431 0.002281 0.007540 0.013897 0.015704 0.030462 0.034492 0.077028 0.088963 0.098982 0.103626 0.105932 0.132091 0.141009 0.147473 0.164444 0.177969 0.193173 0.210477 0.218692 0.223890 0.236890 0.247895 0.249706 0.257625 0.279395 0.289688 0.292445 0.303924 0.305834 0.315587 0.315745 0.338857 0.345851 0.361361 0.374031 0.385470 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13243 0.85915 0.96708 0.89517 0.98656 1.21085 1.21180 0.16591 0.31981 0.42355 1.13256 0.85911 0.97859 0.86704 1.29732 1.02682 1.04095 0.44699 0.19909 0.37004 1.13256 0.85911 0.97859 0.86704 1.29733 1.02681 1.04095 0.44699 0.19909 0.37004 1.13256 0.85912 0.97757 0.86971 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0.03330 0.16482 1.17441 0.81408 0.78480 0.17233 0.87961 0.85650 0.79586 0.14406 0.03330 0.16482 0.48334 0.16979 0.48334 0.16979 0.48295 0.16438 0.48295 0.16438 Mulliken charges: 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 N C C C C C C C C H H H H -0.172317 -0.218502 -0.218502 -0.236799 -0.236799 -0.348587 -0.348587 -0.319926 -0.319926 0.121799 0.121799 0.068309 0.068309 0.140102 0.140102 0.180236 0.180236 0.346865 0.346865 0.352662 0.352662 0.00000 -6.71908691e-06 -8.65592472e-01 7.16538778e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -2.2001 0.0002 2.2001 -50.4473 -138.1733 -94.6059 -0.0007 -0.0004 0.0004 43.9616 -43.7645 -0.1971 -0.0007 -0.0004 0.0004 -0.0013 3.7438 -0.0238 0.0018 -80.4939 0.0093 0.0004 2.5762 -0.0129 0.0016 -1854.4875 -2040.0327 -87.8401 -0.0062 0.0123 0.0057 0.0223 0.0237 0.0146 -921.3184 -542.0801 -278.0165 -0.0089 0.0093 0.0021 0 -901.2699408 5.787E-9 2.108E-4 32.6843453,-32.5378022,-0.1465431,-0.0005029,-0.0002983,0.0003193 C01 [X(C8H4N4O5)] -0.0000067 -0.8655925 0.0000717 @ 0.000000047 -0.000197069 0.000002950 -0.000067330 0.000153703 -0.000009791 0.000067336 0.000153688 -0.000011672 -0.000174206 -0.000246085 -0.000005871 0.000174207 -0.000246142 -0.000002841 -0.000016518 -0.000444276 -0.000005659 0.000016511 -0.000444254 -0.000005506 0.000088802 0.000381554 -0.000004674 -0.000088794 0.000381533 -0.000004155 -0.000474682 -0.000438031 -0.000010265 0.000474696 -0.000438059 -0.000005971 -0.000149130 0.000532572 -0.000004653 0.000149061 0.000532526 -0.000005972 0.000237542 0.000170926 0.000023953 -0.000237559 0.000170948 0.000028123 0.000306244 -0.000017375 0.000015262 -0.000306230 -0.000017290 0.000008019 -0.000027198 0.000002251 -0.000000002 0.000027201 0.000002246 0.000000152 -0.000077192 0.000003319 -0.000000775 0.000077193 0.000003314 -0.000000653 232.10939999999988 AuxInfo=1/0/N:10,11,12,13,14,15,16,17,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1/rA:21OO1O1O1O1NNNNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6;s7;;s10;s1s10;s1s11;s2s6s10;s3s7s11;s4s8s12;s5s9s13;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000287236 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H4N4O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.10939999999988 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,16,17,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1/rA:21OO1O1O1O1NNNNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6;s7;;s10;s1s10;s1s11;s2s6s10;s3s7s11;s4s8s12;s5s9s13;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17512.inp" -scrdir="/scratch/" chk=000287236-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 000287236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000533 0.000211 0.001497 0.000590 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -2.157177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1171.9719549001 178 424 178 60 60 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 21 21 21 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 0 232.10939999999988 AuxInfo=1/0/N:10,11,12,13,14,15,16,17,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1/rA:21OO1O1O1O1NNNNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6;s7;;s10;s1s10;s1s11;s2s6s10;s3s7s11;s4s8s12;s5s9s13;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.780393 0.000000 4.780393 3.135324 0.000000 2.984273 5.558945 6.982588 0.000000 2.984272 6.982587 5.558945 5.694679 0.000000 4.103937 2.312678 4.948737 3.642423 6.930650 0.000000 4.103937 4.948737 2.312679 6.930651 3.642422 6.105115 0.000000 3.665250 3.637117 5.876913 2.332806 6.644270 1.412782 6.594685 0.000000 3.665249 5.876912 3.637117 6.644270 2.332805 6.594683 1.412782 6.796580 0.000000 2.308624 2.472272 3.263989 3.745533 4.719926 2.392609 3.816777 2.796619 4.203078 0.000000 2.308624 3.263988 2.472272 4.719927 3.745532 3.816777 2.392609 4.203079 2.796618 1.448492 0.000000 1.395578 3.698143 4.542514 2.459090 4.322639 2.715188 4.573971 2.348505 4.538611 1.399812 2.274661 0.000000 1.395577 4.542513 3.698144 4.322639 2.459090 4.573970 2.715188 4.538611 2.348504 2.274660 1.399811 2.219280 0.000000 3.703123 1.259790 3.536283 4.306359 6.194792 1.412663 4.822409 2.517397 5.477700 1.480631 2.690054 2.502868 3.740669 0.000000 3.703123 3.536283 1.259790 6.194794 4.306358 4.822408 1.412663 5.477701 2.517396 2.690054 1.480631 3.740670 2.502868 3.482327 0.000000 2.497536 4.299539 5.832924 1.262828 5.460263 2.496197 6.040252 1.403394 5.970735 2.569474 3.712161 1.468050 3.626668 3.044770 5.150452 0.000000 2.497535 5.832924 4.299540 5.460264 1.262828 6.040251 2.496197 5.970736 1.403394 3.712161 2.569474 3.626668 1.468050 5.150451 3.044770 4.955458 0.000000 5.127065 2.513690 5.505614 4.416173 7.942371 1.023270 6.911341 2.083916 7.506911 3.333530 4.711374 3.737124 5.563200 2.090097 5.569301 3.379495 7.024440 0.000000 5.127065 5.505615 2.513691 7.942372 4.416172 6.911341 1.023269 7.506912 2.083916 4.711374 3.333529 5.563201 3.737124 5.569300 2.090097 7.024440 3.379495 7.652527 0.000000 4.542110 4.400690 6.850504 2.559321 7.524181 2.088013 7.617822 1.023257 7.797262 3.817959 5.225976 3.299447 5.513305 3.399613 6.493942 2.089920 6.923315 2.338781 8.529065 0.000000 4.542109 6.850504 4.400691 7.524181 2.559320 7.617822 2.088013 7.797262 1.023258 5.225976 3.817959 5.513305 3.299447 6.493941 3.399613 6.923315 2.089920 8.529065 2.338781 8.791221 0.000000 C8H4N4O5 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 0 232.10939999999988 AuxInfo=1/0/N:10,11,12,13,14,15,16,17,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1/rA:21OO1O1O1O1NNNNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s6;s7;;s10;s1s10;s1s11;s2s6s10;s3s7s11;s4s8s12;s5s9s13;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7393889 0.4033181 0.2609671 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= 6105 NPrTT= 32754 LenC2= 5460 LenP2D= 18950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.22D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -900.741563924411 -900.481331765074 0.260232159337 -901.149309431176 -0.667977666102 -901.212909977596 -0.063600546419 -901.239323934017 -0.026413956421 -901.267897611412 -0.028573677395 -901.269732525561 -0.001834914149 -901.269897885252 -0.000165359691 -901.269920312576 -0.000022427324 -901.269924681512 -0.000004368936 -901.269940349363 -0.000015667851 -901.269936161137 0.000004188226 -901.269940680631 -0.000004519494 -901.269940739950 -0.000000059319 -901.269940800612 -0.000000060662 -901.269940804224 -0.000000003613 -901.269940804351 -0.000000000126 -901.269940804425 -0.000000000075 -901.269940804421 0.000000000005 -901.269940804 19 8.975602849745e+02 -4.454062831842e+03 1.483260651163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 402653184 MDV= 275630771 LenX= 275630771 LenY= 275598646 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= 15931 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780493. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.07D-14 1.52D-09 XBig12= 6.33D+02 1.16D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.07D-14 1.52D-09 XBig12= 2.85D+02 4.13D+00. 63 vectors produced by pass 2 Test12= 1.07D-14 1.52D-09 XBig12= 1.47D+00 1.88D-01. 63 vectors produced by pass 3 Test12= 1.07D-14 1.52D-09 XBig12= 2.27D-03 6.91D-03. 61 vectors produced by pass 4 Test12= 1.07D-14 1.52D-09 XBig12= 9.89D-07 1.41D-04. 25 vectors produced by pass 5 Test12= 1.07D-14 1.52D-09 XBig12= 1.28D-10 1.33D-06. 3 vectors produced by pass 6 Test12= 1.07D-14 1.52D-09 XBig12= 3.56D-14 2.09D-08. 1 vectors produced by pass 7 Test12= 1.07D-14 1.52D-09 XBig12= 9.38D-17 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.126 0.000 169.804 -0.002 -0.003 50.379 330.487 0.000 485.902 -0.003 -0.012 75.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1001.600S 2018-04-15T15:15:02.000+02:00 -18.89026 -18.76838 -18.76838 -18.76292 -18.76292 -14.11257 -14.11257 -14.10790 -14.10789 -10.05044 -10.05042 -10.04683 -10.04681 -10.02305 -10.02303 -9.98202 -9.98181 -1.08758 -1.01002 -1.00888 -0.97841 -0.97758 -0.94647 -0.94584 -0.81486 -0.80651 -0.80565 -0.78049 -0.68778 -0.67066 -0.62774 -0.61762 -0.58234 -0.57765 -0.54426 -0.54392 -0.51918 -0.47892 -0.47771 -0.46127 -0.44580 -0.43722 -0.42197 -0.40124 -0.38886 -0.38871 -0.38852 -0.38262 -0.37237 -0.36249 -0.32599 -0.32504 -0.29165 -0.26436 -0.24829 -0.24595 -0.24477 -0.22810 -0.21933 -0.21843 -0.13186 -0.10995 -0.05188 -0.03643 0.00228 0.00754 0.01390 0.01570 0.03046 0.03449 0.07703 0.08896 0.09898 0.10363 0.10593 0.13209 0.14101 0.14747 0.16444 0.17797 0.19317 0.21048 0.21869 0.22389 0.23689 0.24789 0.24971 0.25762 0.27939 0.28969 0.29244 0.30392 0.30583 0.31559 0.31575 0.33886 0.34585 0.36136 0.37403 0.38547 0.39978 0.40321 0.41265 0.41907 0.44135 0.44456 0.44962 0.45283 0.45867 0.47714 0.48979 0.49352 0.49723 0.50219 0.52764 0.57939 0.60893 0.61095 0.61558 0.62691 0.64652 0.67400 0.68575 0.72526 0.74698 0.74797 0.75183 0.76493 0.76682 0.78456 0.79367 0.80821 0.81174 0.81223 0.82534 0.82822 0.84133 0.84773 0.85731 0.94539 0.95372 0.97396 0.98612 1.01306 1.01885 1.03640 1.07270 1.08387 1.09816 1.18487 1.19388 1.23052 1.25651 1.29996 1.38085 1.42204 1.64563 1.65759 1.69914 1.72890 1.76066 22.19960 22.43511 22.48181 22.52380 22.52846 22.56261 22.62312 22.72935 31.34237 31.36368 31.42182 31.44193 41.47360 41.51827 41.52575 41.55821 41.56118 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 O O O O O N N N N C C C C C C C C H H H H -0.172317 -0.218502 -0.218502 -0.236799 -0.236799 -0.348587 -0.348587 -0.319926 -0.319926 0.121798 0.121799 0.068309 0.068308 0.140103 0.140102 0.180236 0.180236 0.346865 0.346865 0.352662 0.352662 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 O O O O O N N N N C C C C C C C C -0.172317 -0.218502 -0.218502 -0.236799 -0.236799 -0.001722 -0.001722 0.032736 0.032736 0.121798 0.121799 0.068309 0.068308 0.140103 0.140102 0.180236 0.180236 0.00000 -1.43503920e-06 -8.65591866e-01 7.11182664e-05 1.80126051e+02 3.13356383e-05 1.69803718e+02 -1.67672730e-03 -2.80596518e-03 5.03792422e+01 -0.0010 -0.0010 0.0006 1.7231 3.9150 7.8927 45.0309 81.8337 95.0505 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 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 45.0303 81.8331 95.0505 117.6612 140.3209 198.5299 221.9402 237.1204 264.0441 267.1387 269.0529 343.4806 348.7576 372.7184 425.1516 461.9319 478.9874 505.8741 547.2087 559.8814 560.4717 578.8118 581.4892 594.1713 646.5159 688.0245 692.8769 712.9753 729.8980 751.9845 782.0171 837.2650 978.5553 1029.8280 1033.3301 1098.9936 1168.3410 1182.8948 1244.5569 1276.1739 1314.8354 1325.6228 1370.7915 1372.3001 1447.0528 1460.5884 1475.7997 1486.1057 1510.0454 1624.2519 1637.4311 1655.4944 1674.0650 3538.6562 3538.7279 3547.9981 3548.6953 10.9006 6.1669 10.8178 13.3561 11.7611 4.9606 12.4783 7.8620 14.1699 4.9809 14.5201 1.1733 13.3133 1.3191 10.6429 11.0665 9.8123 11.3821 1.6388 1.4042 7.6167 2.8046 3.9294 6.9425 5.7554 9.1020 10.3225 10.0039 12.0666 8.9193 12.0576 10.3532 9.1178 5.4433 4.3135 3.9595 4.5088 6.1742 7.3794 12.4501 7.0602 8.4115 1.3761 1.3691 2.3570 1.8378 9.3857 4.8428 10.9767 5.9927 6.2642 7.8209 7.8954 1.0800 1.0800 1.0796 1.0797 0.0130 0.0243 0.0576 0.1089 0.1364 0.1152 0.3621 0.2604 0.5821 0.2094 0.6193 0.0816 0.9541 0.1080 1.1334 1.3913 1.3264 1.7162 0.2891 0.2593 1.4097 0.5536 0.7828 1.4441 1.4174 2.5386 2.9198 2.9962 3.7876 2.9716 4.3445 4.2761 5.1441 3.4013 2.7137 2.8176 3.6262 5.0900 6.7344 11.9466 7.1914 8.7089 1.5235 1.5191 2.9079 2.3100 12.0441 6.3016 14.7469 9.3150 9.8956 12.6288 13.0368 7.9681 7.9687 8.0071 8.0112 0.0000 17.8652 0.0000 3.6885 2.6962 0.4766 0.0000 0.0177 0.7878 0.0000 0.1493 0.0000 33.3630 1.8770 1.5907 1.9246 6.8666 0.0540 268.4572 0.0000 0.6229 226.5993 0.0000 1.1030 1.2491 105.2189 0.0000 0.0773 0.0908 0.1744 0.0000 5.2804 3.6728 199.4169 8.0541 89.6148 133.2703 7.4692 2.6647 69.4553 0.4491 1.0231 0.2101 0.9908 3.0979 0.0032 15.3063 32.8583 8.7461 75.4907 1134.5198 53.5032 0.5218 7.9839 16.1130 335.2804 19.9425 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.46 0.00 0.00 -0.46 0.00 0.00 -0.27 0.00 0.00 0.27 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.18 0.00 0.00 -0.18 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.31 0.00 0.00 -0.31 0.00 0.00 -0.25 0.00 0.00 0.25 0.00 0.00 -0.21 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 0.24 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.28 0.00 0.00 0.47 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.00 -0.25 0.00 0.00 0.37 0.00 0.00 -0.37 0.00 0.00 -0.30 0.00 0.00 0.30 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.32 0.00 0.00 0.32 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 -0.34 0.00 0.00 0.28 0.00 0.00 0.28 0.00 0.00 0.41 0.00 0.00 0.41 0.00 0.00 -0.13 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