Gaussian 09 GINC-KIMIK2032 CBGUSER 000264741 EM64L-G09RevD.01 6-Mar-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 233.57089999999988 0 1 AuxInfo=1/0/N:16,14,12,9,11,10,13,15,1,5,4,6,7,8,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2,15.1/rA:24ClOO1NN2N2N2NC3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s4s5;s9s11;s1s5s10;s2;s2s3s4;s14;s12;s4;s14;s14;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-452.inp" -scrdir="/scratch/" chk=000264741.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 000264741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 12 14 14 14 16 16 16 13 14 15 15 11 15 18 11 13 8 9 8 10 21 10 12 13 12 17 16 19 20 22 23 24 1.7075 1.4755 1.3882 1.2005 1.4127 1.4175 1.0287 1.4084 1.3225 1.3619 1.3728 1.3398 1.3729 1.021 1.4741 1.4146 1.4316 1.3896 1.0866 1.5118 1.1038 1.1038 1.0974 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 11 15 11 8 8 6 6 7 6 6 10 7 7 9 4 4 5 9 9 11 1 1 5 2 2 2 16 16 19 2 2 3 14 14 14 22 22 23 2 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 15 18 18 13 9 10 7 21 21 10 12 12 9 13 13 5 12 12 11 17 17 5 10 10 16 19 20 19 20 20 3 4 4 22 23 24 23 24 24 115.2824 126.2992 116.9937 116.7071 119.7513 104.493 104.3285 116.357 121.2436 122.3994 106.8335 133.1883 119.9781 107.988 134.5771 117.435 116.5333 119.5101 123.9566 116.8875 119.4293 123.6832 118.9382 119.0703 121.9915 103.324 107.5409 107.5396 113.812 113.812 110.2067 123.8998 104.4784 131.6218 111.128 111.5328 111.5328 107.8664 107.8664 106.701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 15 15 18 18 11 11 18 18 13 13 11 11 9 9 8 8 10 10 8 8 6 6 12 12 6 6 10 10 7 7 9 9 4 4 5 5 2 2 2 19 19 19 20 20 20 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 11 11 11 11 15 15 15 15 11 11 13 13 8 8 9 9 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 16 16 19 20 3 4 5 12 5 12 2 3 2 3 4 12 1 10 7 21 10 12 6 21 9 13 7 13 7 13 11 17 11 17 1 5 1 5 9 17 9 17 22 23 24 22 23 24 22 23 24 -179.9894 -59.3258 59.3475 0.0023 -179.9903 -0.0062 -179.9978 179.9997 0.008 -179.9885 0.0197 0.0057 -179.9862 -179.9955 -0.0043 179.9986 0.0101 0.0027 179.9974 0.0034 179.9986 -0.0078 179.9975 0.0093 -179.997 -0.0082 179.9968 179.9959 0.0009 -179.9902 0.0 0.0044 179.9946 0.0097 179.9983 -179.997 -0.0085 179.988 -0.0018 -0.003 -179.9928 -179.9986 -59.5968 59.5996 63.7023 -175.8959 -56.6994 -63.701 56.7008 175.8972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 125 144 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= 34812 LenC2= 5793 LenP2D= 19061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.23D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00610 0.00693 0.01460 0.01493 0.01523 0.01548 0.01579 0.01640 0.01719 0.01828 0.01848 0.01896 0.01948 0.01986 0.02040 0.02084 0.02170 0.05428 0.05628 0.05763 0.05867 0.11142 0.13478 0.15669 0.15970 0.16000 0.16000 0.16001 0.16142 0.19472 0.21941 0.22261 0.23590 0.24897 0.24984 0.25000 0.25000 0.25000 0.25000 0.26436 0.27245 0.31254 0.32701 0.33260 0.33261 0.33765 0.33780 0.34013 0.35186 0.35950 0.36584 0.39450 0.42005 0.42811 0.43164 0.43400 0.43908 0.44219 0.46119 0.46859 0.47969 0.49698 0.54824 0.58490 0.59332 1.00488 RFO step: Lambda=-3.46771307D-05 EMin= 6.09516468D-03 1 2 3 0.00244192 0.00000477 0.00000000 0.00000192 0.00000041 0.00000041 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 D49 D50 3.42825 2.81781 2.67617 2.35316 2.65621 2.65041 1.93242 2.61372 2.49251 2.60526 2.62198 2.58029 2.61497 1.92698 2.73978 2.67892 2.68943 2.66561 2.06511 2.88190 2.08850 2.08851 2.08824 2.08576 2.08576 1.99861 2.26144 2.03995 1.98180 2.10312 1.76701 1.76456 2.07826 2.10070 2.10423 1.89845 2.27795 2.10679 1.91651 2.31707 2.04960 2.05105 2.07798 2.15416 2.02348 2.12531 2.13440 2.06847 2.08549 2.12922 1.86298 1.89123 1.89122 1.96388 1.96387 1.88817 2.17724 1.83956 2.26638 1.91035 1.93812 1.93812 1.89071 1.89071 1.89459 -3.14141 -1.02228 1.02266 0.00028 3.14138 0.00003 -3.14153 -3.14149 0.00014 -3.14115 -0.00008 0.00038 3.14144 -3.14157 -0.00001 3.14159 0.00002 -0.00005 3.14157 0.00004 -3.14157 0.00004 -3.14159 -0.00001 3.14157 -0.00002 3.14158 3.14159 0.00001 -3.14156 0.00001 0.00001 3.14158 0.00002 3.14158 -3.14159 -0.00002 3.14155 -0.00002 -0.00001 -3.14158 -3.14157 -1.05491 1.05495 1.06925 -3.12728 -1.01742 -1.06922 1.01744 3.12730 0.00073 0.00039 -0.00016 -0.00178 0.00052 0.00021 -0.00015 0.00049 -0.00090 -0.00114 0.00075 -0.00024 0.00037 0.00010 0.00008 -0.00010 0.00025 -0.00002 -0.00015 0.00006 -0.00008 -0.00008 0.00011 -0.00019 -0.00019 0.00133 -0.00033 -0.00011 0.00043 0.00024 0.00074 0.00087 -0.00062 0.00031 0.00030 -0.00036 0.00020 0.00016 -0.00063 0.00103 -0.00040 0.00023 0.00021 -0.00044 0.00015 -0.00017 0.00002 0.00021 -0.00050 0.00029 0.00034 -0.00005 -0.00005 -0.00013 -0.00013 0.00002 -0.00033 0.00032 0.00000 0.00046 -0.00006 -0.00006 -0.00017 -0.00017 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 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 0.00005 -0.00005 -0.00008 -0.00004 -0.00013 0.00008 0.00013 0.00004 -0.00061 0.00034 0.00018 0.00007 0.00007 0.00031 -0.00021 0.00000 0.00042 0.00015 0.00006 0.00001 0.00009 -0.00001 -0.00006 0.00013 0.00023 -0.00006 0.00016 0.00010 0.00000 0.00000 0.00009 0.00012 0.00012 0.00032 0.00035 -0.00009 -0.00026 -0.00005 0.00072 0.00082 -0.00104 0.00046 0.00058 -0.00018 0.00038 -0.00019 -0.00031 0.00005 0.00026 -0.00020 0.00010 0.00010 0.00012 -0.00015 0.00003 0.00005 0.00018 -0.00023 0.00030 0.00008 0.00008 -0.00019 -0.00019 -0.00007 0.00047 -0.00030 -0.00017 0.00030 -0.00016 -0.00016 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00012 -0.00019 -0.00007 -0.00031 0.00019 0.00031 0.00007 0.00329 0.00038 -0.00066 -0.00174 0.00098 -0.00016 0.00011 0.00104 -0.00230 -0.00253 0.00108 -0.00058 0.00031 0.00020 0.00078 -0.00047 0.00008 0.00008 -0.00074 0.00002 -0.00021 -0.00021 0.00012 -0.00078 -0.00078 0.00440 -0.00212 -0.00070 0.00282 0.00089 0.00057 0.00089 0.00009 0.00011 -0.00019 -0.00041 -0.00059 0.00100 -0.00113 0.00325 -0.00212 0.00127 0.00055 -0.00181 0.00056 -0.00064 0.00008 0.00069 -0.00218 0.00149 0.00131 0.00033 0.00036 -0.00050 -0.00051 -0.00089 -0.00224 0.00191 0.00033 0.00241 -0.00019 -0.00019 -0.00071 -0.00072 -0.00066 -0.00003 0.00030 -0.00038 -0.00086 0.00105 0.00008 0.00000 -0.00002 -0.00010 -0.00123 0.00082 -0.00114 0.00091 -0.00007 0.00002 0.00001 -0.00003 0.00013 0.00005 -0.00010 -0.00006 -0.00010 -0.00002 0.00002 0.00004 0.00005 0.00004 0.00002 0.00000 -0.00006 -0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00010 0.00006 0.00001 -0.00004 -0.00001 0.00053 -0.00056 -0.00097 -0.00043 -0.00151 0.00097 0.00151 0.00043 0.00267 0.00072 -0.00047 -0.00167 0.00105 0.00015 -0.00010 0.00104 -0.00188 -0.00238 0.00114 -0.00057 0.00040 0.00019 0.00072 -0.00034 0.00031 0.00002 -0.00058 0.00012 -0.00022 -0.00022 0.00020 -0.00066 -0.00066 0.00472 -0.00177 -0.00079 0.00256 0.00084 0.00129 0.00171 -0.00096 0.00057 0.00039 -0.00059 -0.00021 0.00080 -0.00144 0.00330 -0.00186 0.00107 0.00065 -0.00172 0.00068 -0.00079 0.00011 0.00075 -0.00200 0.00126 0.00161 0.00042 0.00044 -0.00069 -0.00069 -0.00096 -0.00177 0.00161 0.00017 0.00271 -0.00034 -0.00034 -0.00070 -0.00070 -0.00068 -0.00003 0.00030 -0.00037 -0.00088 0.00108 0.00008 -0.00001 -0.00002 -0.00011 -0.00126 0.00084 -0.00116 0.00094 -0.00007 0.00002 0.00002 -0.00004 0.00013 0.00005 -0.00010 -0.00006 -0.00010 -0.00002 0.00002 0.00004 0.00005 0.00004 0.00002 0.00000 -0.00006 -0.00002 -0.00002 0.00003 -0.00005 0.00001 -0.00003 0.00002 0.00010 0.00006 0.00001 -0.00004 -0.00002 0.00065 -0.00068 -0.00116 -0.00050 -0.00182 0.00116 0.00182 0.00049 3.43092 2.81853 2.67570 2.35149 2.65726 2.65055 1.93232 2.61476 2.49063 2.60288 2.62312 2.57972 2.61537 1.92717 2.74050 2.67859 2.68974 2.66563 2.06453 2.88202 2.08829 2.08829 2.08845 2.08510 2.08510 2.00332 2.25967 2.03916 1.98435 2.10396 1.76829 1.76627 2.07730 2.10127 2.10462 1.89785 2.27774 2.10759 1.91507 2.32037 2.04774 2.05211 2.07863 2.15244 2.02416 2.12452 2.13451 2.06922 2.08349 2.13048 1.86458 1.89165 1.89166 1.96319 1.96318 1.88720 2.17547 1.84117 2.26654 1.91306 1.93778 1.93777 1.89001 1.89001 1.89391 -3.14144 -1.02198 1.02229 -0.00060 -3.14072 0.00012 -3.14154 -3.14150 0.00003 3.14078 0.00076 -0.00079 -3.14081 3.14154 0.00001 -3.14158 -0.00002 0.00008 -3.14156 -0.00006 3.14155 -0.00006 3.14158 0.00002 -3.14157 0.00003 -3.14157 -3.14158 0.00001 3.14156 -0.00001 -0.00001 -3.14158 -0.00003 3.14159 3.14157 0.00000 -3.14153 0.00004 0.00000 3.14157 -3.14159 -1.05426 1.05428 1.06809 -3.12777 -1.01924 -1.06807 1.01926 3.12780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001776 0.000358 0.009836 0.002439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.826209e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 12 14 14 14 16 16 16 13 14 15 15 11 15 18 11 13 8 9 8 10 21 10 12 13 12 17 16 19 20 22 23 24 1.8141 1.4911 1.4162 1.2452 1.4056 1.4025 1.0226 1.3831 1.319 1.3786 1.3875 1.3654 1.3838 1.0197 1.4498 1.4176 1.4232 1.4106 1.0928 1.525 1.1052 1.1052 1.105 1.1037 1.1037 -DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0018|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = -0.0011|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 14 11 11 15 11 8 8 6 6 7 6 6 10 7 7 9 4 4 5 9 9 11 1 1 5 2 2 2 16 16 19 2 2 3 14 14 14 22 22 23 2 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 15 18 18 13 9 10 7 21 21 10 12 12 9 13 13 5 12 12 11 17 17 5 10 10 16 19 20 19 20 20 3 4 4 22 23 24 23 24 24 114.5118 129.5708 116.8807 113.5485 120.4998 101.242 101.1018 119.0753 120.361 120.5637 108.7729 130.5171 120.71 109.808 132.7583 117.4337 117.5163 119.0594 123.4243 115.9367 121.7713 122.292 118.5146 119.4899 121.9955 106.7407 108.3597 108.359 112.5218 112.5215 108.1841 124.7468 105.3992 129.854 109.4549 111.0462 111.0458 108.3298 108.3299 108.5521 -DE/DX = 0.0013|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 15 15 15 14 14 15 15 18 18 11 11 18 18 13 13 11 11 9 9 8 8 10 10 8 8 6 6 12 12 6 6 10 10 7 7 9 9 4 4 5 5 2 2 2 19 19 19 20 20 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 15 15 11 11 11 11 15 15 15 15 11 11 13 13 8 8 9 9 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 16 19 20 3 4 5 12 5 12 2 3 2 3 4 12 1 10 7 21 10 12 6 21 9 13 7 13 7 13 11 17 11 17 1 5 1 5 9 17 9 17 22 23 24 22 23 24 22 23 -179.9896 -58.5725 58.5941 0.0161 -180.0121 0.002 -179.9963 -179.994 0.0077 180.0255 -0.0047 0.0215 -180.0086 180.0014 -0.0003 -180.0003 0.0012 -0.0029 -180.0011 0.0024 180.0011 0.0021 180.0003 -0.0004 -180.0011 -0.0013 -180.0008 -180.0002 0.0004 180.0018 0.0004 0.0004 -180.001 0.001 179.9995 180.0003 -0.0012 -180.0023 -0.0009 -0.0005 180.0009 -179.9988 -60.4418 60.4443 61.2633 -179.1798 -58.2936 -61.2619 58.2951 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 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AuxInfo=1/0/N:16,14,12,9,11,10,13,15,1,5,4,6,7,8,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2,15.1/rA:24ClOO1NN2N2N2NC3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s4s5;s9s11;s1s5s10;s2;s2s3s4;s14;s12;s4;s14;s14;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.780000 0.000000 4.849342 2.359310 0.000000 5.076290 2.242207 2.399197 0.000000 2.704707 4.291821 2.916308 2.384350 0.000000 5.102267 7.162019 6.800087 4.958908 4.161890 0.000000 3.304034 7.754389 6.647909 5.549032 3.732216 2.365300 0.000000 4.599575 8.046365 7.313384 5.804546 4.455451 1.378644 1.365432 0.000000 4.137496 5.928031 5.420090 3.691850 2.795083 1.387493 2.318742 2.138137 0.000000 2.803310 6.374011 5.309033 4.179680 2.398832 2.306924 1.383780 2.122945 1.449830 0.000000 4.011934 3.625883 3.098568 1.405608 1.383119 3.744032 4.143527 4.455036 2.397627 2.775084 0.000000 4.643763 4.614502 4.484727 2.427251 2.460103 2.547655 3.652128 3.542120 1.417624 2.492174 1.410579 0.000000 1.814150 5.603810 4.151437 3.602714 1.318981 3.626696 2.571838 3.537604 2.455351 1.423185 2.346173 2.829839 0.000000 7.588266 1.491120 2.764726 3.623951 5.356279 8.582024 8.987710 9.394337 7.305912 7.605040 4.939732 6.042342 6.669922 0.000000 5.366551 1.416169 1.245241 1.402534 2.941670 6.261356 6.542139 6.984944 4.935723 5.159710 2.540578 3.776337 4.260647 2.445641 0.000000 9.028943 2.420575 4.257465 4.649340 6.666665 9.497493 10.174962 10.440767 8.310812 8.794387 6.043369 6.958078 7.985144 1.525035 3.727821 0.000000 5.735789 4.618805 5.020551 2.694426 3.451921 2.897170 4.517666 4.133551 2.198928 3.493535 2.197955 1.092809 3.922188 6.104453 4.094696 6.801887 0.000000 5.999604 2.228603 3.223690 1.022594 3.295323 5.081737 6.071440 6.111459 3.976093 4.755442 2.078749 2.573188 4.415521 3.719202 2.039318 4.432525 2.399114 0.000000 7.447219 2.117320 2.699718 3.949535 5.401352 8.831315 9.066942 9.561123 7.524760 7.700734 5.156120 6.335423 6.679919 1.105189 2.690787 2.199624 6.498140 4.190395 0.000000 7.448057 2.117312 2.700195 3.949743 5.401985 8.831752 9.067603 9.561686 7.525230 7.701360 5.156546 6.335771 6.680621 1.105190 2.690938 2.199622 6.498325 4.190419 1.790319 0.000000 5.380627 9.041339 8.331529 6.801758 5.464428 2.088446 2.078515 1.019712 3.115474 3.102190 5.465329 4.491740 4.494362 10.402168 7.999368 11.426043 4.976957 7.064557 10.572769 10.573335 0.000000 9.733280 3.390388 4.888792 5.631853 7.509047 10.535268 11.103829 11.436394 9.317762 9.720087 7.003674 7.989215 8.825205 2.160891 4.578659 1.105050 7.880093 5.496165 2.543782 2.543770 12.431631 0.000000 9.317470 2.678740 4.686305 4.752495 6.874975 9.434473 10.255708 10.436573 8.308672 8.890711 6.138673 6.934539 8.176215 2.180122 4.016376 1.103736 6.681139 4.402820 3.115156 2.548678 11.401386 1.790675 0.000000 9.316804 2.678756 4.686030 4.752334 6.874485 9.434080 10.255134 10.436071 8.308259 8.890179 6.138326 6.934236 8.175649 2.180117 4.016282 1.103736 6.680976 4.402813 2.548667 3.115152 11.400875 1.790676 1.792113 0.000000 0.9820734 0.2139109 0.1760470 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= 174 174 174 174 174 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 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= 34812 LenC2= 5773 LenP2D= 18940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.54D-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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1192.57517484039 -1192.55998851046 0.015186329933 -1192.41026588979 0.149722620664 -1192.63422846163 -0.223962571839 -1192.81474482146 -0.180516359826 -1192.85863926921 -0.043894447747 -1192.87697394589 -0.018334676686 -1192.88094115844 -0.003967212551 -1192.88194992047 -0.001008762023 -1192.88202461828 -0.000074697817 -1192.88203373444 -0.000009116155 -1192.88203521685 -0.000001482415 -1192.88203706128 -0.000001844425 -1192.88203685623 0.000000205052 -1192.88203712743 -0.000000271200 -1192.88203730074 -0.000000173308 -1192.88203733460 -0.000000033869 -1192.88203733665 -0.000000002040 -1192.88203733706 -0.000000000419 -1192.88203733711 -0.000000000043 -1192.88203733709 0.000000000018 -1192.88203734 21 1.188933905769e+03 -5.085691872316e+03 1.563680543005e+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. -2.11622828e-01 1.68935502e+00 2.97485197e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.010951807 -0.047486069 -0.000008297 -0.004501465 0.014373304 -0.000004398 0.006879683 -0.067324507 -0.000001517 0.009230017 -0.008243669 -0.000011800 -0.005141852 0.017036729 -0.000010744 -0.003083113 0.033172585 0.000004375 0.008955458 -0.034416415 0.000011132 -0.011308624 0.003849321 -0.000010344 0.010938770 -0.027238388 0.000005114 -0.006871441 0.022346760 -0.000021014 -0.009142279 -0.018224138 0.000012709 0.011870977 0.012758186 0.000008727 -0.002205755 0.040899319 0.000020175 0.003063372 0.003769522 -0.000002427 0.007261467 0.065404556 0.000011853 -0.009718486 0.002726738 -0.000000693 -0.004687990 0.003576151 -0.000002326 -0.001442492 -0.007682863 -0.000002562 -0.003404798 -0.002539246 0.001237054 -0.003405964 -0.002541538 -0.001234580 -0.002020727 -0.001218937 -0.000001098 -0.004598071 -0.002667133 0.000000593 0.001190260 -0.000163882 0.003857582 0.001191248 -0.000166385 -0.003857514 0.067324507 0.016086339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1192.89552806778 -1192.89568689760 -0.000158829826 -1192.89564371250 0.000043185100 -1192.89569496987 -0.000051257367 -1192.89569674010 -0.000001770229 -1192.89566063121 0.000036108888 -1192.89565923856 0.000001392651 -1192.89566091313 -0.000001674573 -1192.89566089192 0.000000021212 -1192.89566094610 -0.000000054181 -1192.89566095492 -0.000000008822 -1192.89566095504 -0.000000000119 -1192.89566095509 -0.000000000047 -1192.89566095512 -0.000000000029 -1192.89566096 14 1.188447276367e+03 -5.061282666337e+03 1.551739383775e+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. (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 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5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74386 1.22398 0.97509 1.00960 1.09879 0.90515 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0.74515 0.67366 0.91106 0.82148 0.81156 0.23017 -0.00804 0.21810 1.17445 0.81423 0.75080 0.59927 0.71103 0.88120 0.98076 0.01544 0.08869 0.19953 1.17451 0.81434 0.80027 0.13993 0.82197 0.85878 0.78625 0.09964 0.08114 0.15767 1.17422 0.81436 0.72603 0.68216 0.88902 0.89634 0.93501 0.15839 0.16793 0.22918 0.50887 0.23701 0.48819 0.16871 0.51306 0.25539 0.51306 0.25540 0.48582 0.14590 0.50713 0.27794 0.50871 0.26242 0.50871 0.26241 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 Cl O O N N N N N C C C C C C C C H H H H H H H H 0.032070 -0.322992 -0.201726 -0.437844 0.096258 -0.047928 0.005439 -0.346337 0.197212 0.125621 0.227180 -0.414073 -0.391615 -0.215401 0.265501 -0.672643 0.254128 0.343094 0.231552 0.231534 0.368288 0.214926 0.228877 0.228878 0.00000 -2.41122161e-01 1.93615404e+00 1.20790958e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6129 4.9212 0.0003 4.9592 -69.4450 -107.3737 -98.8024 2.0806 0.0009 0.0001 22.4287 -15.5000 -6.9287 2.0806 0.0009 0.0001 -21.7696 66.2503 0.0066 -13.1621 58.8012 -0.0070 -8.3934 16.2909 0.0033 -0.0094 -4618.8002 -1337.4221 -109.6143 433.0820 0.0555 54.5184 -0.0728 0.0167 -0.0923 -1292.0184 -1017.8016 -242.0066 -0.0528 -0.0032 42.4462 0 -1192.895661 6.336E-9 5.965E-4 16.6751714,-11.5238419,-5.1513294,1.5468427,0.0006457,0.0001074 C01 [X(C8H8Cl1N5O2)] -0.2411222 1.936154 0.0001208 @ 0.000384153 -0.000659614 -0.000000811 0.000354853 -0.001022523 0.000018326 -0.000131769 0.001776979 0.000026132 -0.000755007 0.000518856 0.000014282 0.001356470 -0.000528065 -0.000001917 0.001289412 -0.001218639 -0.000006552 -0.000189908 0.001349041 -0.000002563 0.000123209 0.000817660 0.000005043 -0.001089885 0.000170093 0.000001986 0.000453601 -0.001404647 -0.000002257 -0.000186373 0.000387102 0.000009299 0.000140945 -0.000238673 0.000000592 -0.002024699 0.001222078 0.000003083 -0.000106127 0.000608763 0.000003454 0.000375734 -0.001342254 -0.000067796 -0.000075745 -0.000306783 0.000000716 0.000137847 -0.000117072 0.000000091 0.000311476 -0.000070427 -0.000000887 -0.000100209 -0.000000266 0.000098647 -0.000102367 -0.000000958 -0.000099295 0.000100888 0.000021703 0.000000905 -0.000234257 0.000220472 -0.000000367 -0.000015998 -0.000091475 -0.000163819 -0.000016243 -0.000091351 0.000163709 233.57089999999988 AuxInfo=1/0/N:16,14,12,9,11,10,13,15,1,5,4,6,7,8,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2,15.1/rA:24ClOO1NN2N2N2NC3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s4s5;s9s11;s1s5s10;s2;s2s3s4;s14;s12;s4;s14;s14;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264741 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H8ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.57089999999988 0 1 AuxInfo=1/0/N:16,14,12,9,11,10,13,15,1,5,4,6,7,8,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2,15.1/rA:24ClOO1NN2N2N2NC3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s4s5;s9s11;s1s5s10;s2;s2s3s4;s14;s12;s4;s14;s14;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-866.inp" -scrdir="/scratch/" chk=000264741-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 000264741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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| 0.002052 0.000608 0.024795 0.007145 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.899627e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.2003603871 184 428 184 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 0 233.57089999999988 AuxInfo=1/0/N:16,14,12,9,11,10,13,15,1,5,4,6,7,8,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2,15.1/rA:24ClOO1NN2N2N2NC3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s4s5;s9s11;s1s5s10;s2;s2s3s4;s14;s12;s4;s14;s14;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.779999 0.000000 4.849342 2.359310 0.000000 5.076290 2.242207 2.399197 0.000000 2.704707 4.291821 2.916308 2.384349 0.000000 5.102267 7.162019 6.800087 4.958908 4.161891 0.000000 3.304034 7.754389 6.647909 5.549031 3.732216 2.365300 0.000000 4.599575 8.046365 7.313384 5.804546 4.455451 1.378644 1.365432 0.000000 4.137495 5.928031 5.420089 3.691850 2.795083 1.387493 2.318741 2.138137 0.000000 2.803310 6.374011 5.309033 4.179680 2.398833 2.306925 1.383780 2.122945 1.449830 0.000000 4.011934 3.625883 3.098567 1.405608 1.383118 3.744032 4.143527 4.455037 2.397627 2.775084 0.000000 4.643763 4.614502 4.484728 2.427251 2.460103 2.547654 3.652128 3.542119 1.417624 2.492174 1.410580 0.000000 1.814150 5.603809 4.151436 3.602713 1.318980 3.626696 2.571838 3.537605 2.455350 1.423185 2.346173 2.829839 0.000000 7.588266 1.491120 2.764726 3.623951 5.356279 8.582025 8.987710 9.394337 7.305912 7.605041 4.939732 6.042342 6.669921 0.000000 5.366551 1.416168 1.245241 1.402534 2.941670 6.261357 6.542139 6.984944 4.935724 5.159711 2.540579 3.776338 4.260647 2.445641 0.000000 9.028943 2.420575 4.257466 4.649340 6.666665 9.497493 10.174962 10.440767 8.310812 8.794387 6.043369 6.958078 7.985144 1.525034 3.727821 0.000000 5.735788 4.618805 5.020550 2.694425 3.451920 2.897170 4.517666 4.133551 2.198928 3.493535 2.197955 1.092809 3.922187 6.104452 4.094696 6.801886 0.000000 5.999604 2.228603 3.223691 1.022595 3.295324 5.081737 6.071440 6.111459 3.976093 4.755443 2.078750 2.573189 4.415521 3.719202 2.039318 4.432524 2.399113 0.000000 7.447220 2.117319 2.699718 3.949535 5.401352 8.831315 9.066942 9.561123 7.524759 7.700734 5.156119 6.335423 6.679918 1.105188 2.690787 2.199624 6.498139 4.190395 0.000000 7.448057 2.117311 2.700195 3.949743 5.401984 8.831751 9.067603 9.561685 7.525230 7.701360 5.156546 6.335771 6.680620 1.105190 2.690937 2.199622 6.498324 4.190418 1.790319 0.000000 5.380626 9.041339 8.331528 6.801758 5.464427 2.088446 2.078514 1.019712 3.115474 3.102189 5.465329 4.491740 4.494362 10.402168 7.999368 11.426043 4.976957 7.064557 10.572769 10.573335 0.000000 9.733280 3.390388 4.888793 5.631853 7.509047 10.535269 11.103829 11.436394 9.317762 9.720087 7.003675 7.989216 8.825205 2.160891 4.578659 1.105051 7.880093 5.496165 2.543782 2.543770 12.431631 0.000000 9.317470 2.678741 4.686306 4.752496 6.874976 9.434473 10.255708 10.436573 8.308672 8.890712 6.138674 6.934540 8.176215 2.180122 4.016376 1.103737 6.681138 4.402820 3.115157 2.548678 11.401386 1.790675 0.000000 9.316803 2.678755 4.686030 4.752334 6.874485 9.434079 10.255134 10.436071 8.308259 8.890179 6.138326 6.934236 8.175648 2.180117 4.016281 1.103735 6.680975 4.402812 2.548666 3.115151 11.400875 1.790676 1.792113 0.000000 C8H8ClN5O2 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 0 233.57089999999988 AuxInfo=1/0/N:16,14,12,9,11,10,13,15,1,5,4,6,7,8,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2,15.1/rA:24ClOO1NN2N2N2NC3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s4s5;s9s11;s1s5s10;s2;s2s3s4;s14;s12;s4;s14;s14;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9820735 0.2139109 0.1760470 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= 34812 LenC2= 5773 LenP2D= 18940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.54D-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= 174 174 174 174 175 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1192.59147756872 -1192.55949675583 0.031980812885 -1192.40835238379 0.151144372046 -1192.62598048636 -0.217628102570 -1192.82117528893 -0.195194802571 -1192.85345044861 -0.032275159685 -1192.88580494365 -0.032354495032 -1192.89360706640 -0.007802122759 -1192.89551044462 -0.001903378215 -1192.89563317970 -0.000122735076 -1192.89565661832 -0.000023438620 -1192.89565970837 -0.000003090055 -1192.89566283958 -0.000003131204 -1192.89566277629 0.000000063283 -1192.89566293508 -0.000000158784 -1192.89566304023 -0.000000105150 -1192.89566309042 -0.000000050196 -1192.89566309416 -0.000000003736 -1192.89566309467 -0.000000000512 -1192.89566309470 -0.000000000034 -1192.89566309472 -0.000000000011 -1192.89566309 21 1.188447337758e+03 -5.061282864633e+03 1.551739503393e+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=148021819. 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= 5.01D+02 1.58D+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= 3.20D+02 4.60D+00. 72 vectors produced by pass 2 Test12= 1.01D-14 1.33D-09 XBig12= 2.25D+00 4.11D-01. 72 vectors produced by pass 3 Test12= 1.01D-14 1.33D-09 XBig12= 3.26D-03 9.73D-03. 62 vectors produced by pass 4 Test12= 1.01D-14 1.33D-09 XBig12= 1.17D-06 1.14D-04. 20 vectors produced by pass 5 Test12= 1.01D-14 1.33D-09 XBig12= 1.52D-10 1.50D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.33D-09 XBig12= 2.39D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.675 -7.858 157.247 0.007 0.015 63.498 399.970 -19.453 389.871 0.024 0.050 96.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1037.900S Tue Mar 6 00:21:18 2018 -100.71001 -18.80643 -18.75835 -14.13799 -14.07558 -14.06798 -14.06229 -14.02980 -10.05840 -10.02089 -10.01735 -9.97647 -9.97358 -9.96012 -9.94274 -9.89995 -9.18883 -7.01479 -7.00138 -6.99987 -1.04613 -1.01618 -0.93654 -0.92677 -0.87604 -0.85527 -0.79541 -0.78362 -0.72707 -0.70271 -0.66732 -0.63017 -0.59169 -0.57523 -0.54402 -0.53196 -0.50647 -0.49430 -0.47728 -0.45318 -0.44225 -0.44129 -0.42654 -0.41073 -0.40850 -0.39334 -0.38205 -0.36509 -0.35369 -0.33811 -0.32288 -0.31452 -0.30231 -0.29910 -0.28005 -0.27968 -0.26763 -0.26156 -0.25571 -0.25418 -0.22353 -0.21432 -0.11832 -0.06099 -0.04643 -0.02178 -0.00331 0.03078 0.04207 0.05137 0.08022 0.08376 0.10188 0.10354 0.10425 0.12580 0.13197 0.14935 0.15564 0.15919 0.16398 0.18623 0.18765 0.19222 0.21207 0.22107 0.22847 0.23389 0.24349 0.25387 0.25440 0.26646 0.26857 0.28552 0.29368 0.30581 0.30779 0.31009 0.31049 0.32968 0.34765 0.35455 0.36774 0.37265 0.37597 0.39245 0.40484 0.41382 0.41820 0.43343 0.44376 0.44491 0.45285 0.48703 0.49938 0.51994 0.53063 0.53963 0.55698 0.55874 0.56839 0.57508 0.59325 0.60083 0.61941 0.64145 0.64430 0.65947 0.69968 0.71021 0.72267 0.73638 0.76038 0.78653 0.79991 0.80456 0.81815 0.81966 0.84547 0.85395 0.86337 0.90559 0.92479 0.95175 0.97779 0.99896 1.04098 1.05075 1.06046 1.06429 1.07422 1.07638 1.10093 1.13952 1.19415 1.22312 1.27758 1.30058 1.38152 1.41863 1.42470 1.50260 1.65471 1.70909 5.87232 5.89913 5.90891 8.82404 22.26364 22.37366 22.48059 22.48697 22.52804 22.61315 22.63003 22.70044 31.30812 31.45868 31.47402 31.48700 31.53354 41.50564 41.52688 217.72827 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 Cl O O N N N N N C C C C C C C C H H H H H H H H 0.032079 -0.323000 -0.201764 -0.437852 0.096132 -0.047958 0.005447 -0.346283 0.197276 0.125522 0.227306 -0.414190 -0.391506 -0.215383 0.265578 -0.672670 0.254132 0.343081 0.231545 0.231527 0.368281 0.214932 0.228883 0.228885 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 Cl O O N N N N N C C C C C C C C 0.032079 -0.323000 -0.201764 -0.094771 0.096132 -0.047958 0.005447 0.021998 0.197276 0.125522 0.227306 -0.160057 -0.391506 0.247688 0.265578 0.000029 0.00000 -3.53173846e-01 -1.91887307e+00 -1.20586066e-04 2.30674920e+02 -7.85767871e+00 1.57246985e+02 7.19955496e-03 1.47598139e-02 6.34980073e+01 -5.8045 -4.3907 -1.8410 0.0013 0.0025 0.0026 28.9945 37.6171 66.3104 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 26.1611 37.6125 66.1912 66.4093 109.6548 133.8709 153.1863 186.9970 208.7353 247.4958 251.7883 256.2826 303.2958 355.3281 369.4376 393.4505 469.7523 575.8818 578.1337 622.7457 625.0131 643.2732 678.5459 712.2062 734.0175 734.6543 777.6851 802.7767 804.9266 846.4666 847.0048 894.3427 923.1203 940.1749 990.3614 1043.0664 1078.3836 1107.1824 1116.6125 1126.6372 1141.3234 1188.3863 1220.4090 1252.0197 1309.8190 1345.5157 1362.5904 1401.7583 1415.4325 1433.8900 1444.6609 1463.9644 1476.5341 1489.1744 1496.7509 1555.4599 1610.6767 1693.2742 2995.3847 3009.2579 3067.4812 3093.2909 3105.5951 3172.6736 3545.5476 3606.7218 7.7113 4.8178 2.4611 5.7432 3.7844 5.2813 6.2129 5.5102 9.4188 5.2248 1.3362 7.7662 8.1530 5.2185 3.9095 11.4147 7.3272 9.0606 7.2420 8.6983 7.0651 1.5815 7.5495 3.7991 5.9335 1.1241 4.5634 1.0959 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