Gaussian 09 GINC-KIMIK2022 CBGUSER 000276765 EM64L-G09RevD.01 21-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 246.18229999999988 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,17,16,8,9,7,5,6,2,3,4,1/E:(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,15.1,16.1/rA:28SOO1O1N2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;;s1;s5s10;s10;s11;s12;s13s14;s5s6s7;s6s8s9;s12;s13;s14;s15;s2;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11585.inp" -scrdir="/scratch/" chk=000276765.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 000276765 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 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 2 3 4 10 22 11 16 16 17 16 23 24 17 25 26 17 27 28 11 12 13 14 18 15 19 15 20 21 1.695 1.4505 1.4525 1.688 0.968 1.3835 1.3439 1.3884 1.3562 1.4069 1.0135 1.0101 1.4194 1.0189 1.0115 1.3699 1.0082 1.0516 1.416 1.4085 1.4253 1.3855 1.0982 1.3823 1.0876 1.4114 1.0865 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 11 16 16 16 23 17 17 25 17 17 27 1 1 11 5 5 10 10 10 14 11 11 15 12 12 15 13 13 14 5 5 6 6 6 8 1 1 1 1 1 1 2 5 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 3 4 10 4 10 10 22 16 17 23 24 24 25 26 26 27 28 28 11 12 12 10 13 13 14 18 18 15 19 19 15 20 20 14 21 21 6 7 7 8 9 9 101.9448 105.3834 103.3758 116.7558 110.983 116.1639 114.6675 129.531 125.8554 118.1012 118.5819 114.594 115.207 117.6001 112.511 122.2153 120.8554 114.3808 121.2044 119.3072 119.4854 115.3376 125.2362 119.2898 120.8713 119.1276 120.0011 119.8068 119.6173 120.5246 119.5999 120.6025 119.7969 120.942 119.9761 119.0819 122.8852 124.7786 112.3323 114.2929 128.6829 116.9676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 10 2 2 3 3 4 4 16 16 11 11 17 17 16 16 23 23 24 24 25 25 26 26 27 27 28 28 1 1 12 12 1 1 11 11 5 5 10 10 10 10 18 18 11 11 19 19 12 12 20 20 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 10 10 10 10 10 10 11 11 16 16 16 16 17 17 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 22 22 22 11 12 11 12 11 12 10 13 6 7 5 7 8 9 5 6 5 6 6 9 6 9 6 8 6 8 5 13 5 13 14 18 14 18 15 19 15 19 15 20 15 20 14 21 14 21 13 21 13 21 24.6368 -97.7381 139.8841 67.678 -111.6977 176.2833 -3.0924 -47.1958 133.4284 -157.1048 27.1942 -164.9065 15.8794 3.4355 -177.2623 161.8639 -20.9852 168.4694 -10.8171 22.5557 -156.7309 5.3769 -172.1279 141.7275 -35.7773 172.7849 -10.1288 11.9107 -171.003 4.0695 -179.9561 -176.5559 -0.5814 179.6548 -0.2632 0.2681 -179.6498 175.8034 -1.6062 0.2587 -177.151 0.3699 -179.9504 -179.7129 -0.0332 0.3843 -179.5623 177.7701 -2.1766 -0.7031 179.244 179.6145 -0.4384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 7435 LenP2D= 24096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.38D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00445 0.01336 0.01440 0.01550 0.01650 0.01845 0.01849 0.01895 0.01959 0.01979 0.02013 0.02038 0.02109 0.02144 0.02163 0.02183 0.02213 0.02475 0.03217 0.04492 0.05363 0.10535 0.11636 0.12571 0.13724 0.15521 0.15807 0.15977 0.15997 0.16001 0.16017 0.16022 0.16041 0.16121 0.16399 0.17885 0.20260 0.21228 0.21871 0.22068 0.22924 0.23995 0.25223 0.25468 0.25830 0.26534 0.27868 0.31250 0.33890 0.34571 0.35130 0.35230 0.36597 0.38149 0.39513 0.40852 0.41483 0.43011 0.43464 0.44032 0.44623 0.44935 0.45449 0.45925 0.46185 0.46662 0.47033 0.48095 0.48667 0.49687 0.52841 0.53332 0.58634 0.62305 0.65377 0.94461 1.24840 RFO step: Lambda=-5.94224787D-07. 1 2 3 0.00157224 0.00000183 0.00000000 0.00000212 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.51889 3.05405 3.07406 3.52662 1.89213 2.61679 2.54538 2.60525 2.55117 2.62348 1.92305 1.92231 2.61275 1.92105 1.91964 2.57509 1.92436 1.96477 2.69935 2.65435 2.72085 2.66393 2.06900 2.65783 2.06955 2.67980 2.06686 2.07157 1.89251 1.86389 1.72158 2.04605 1.89407 2.01358 1.84735 2.19728 2.13952 2.04385 2.11438 2.09895 2.03875 2.14379 2.09949 2.14047 2.05123 2.08938 2.07849 2.01660 2.18808 2.09540 2.19091 1.99273 2.06580 2.08849 2.12888 2.12230 2.06681 2.09312 2.07642 2.09675 2.10999 2.12078 2.07702 2.08534 2.15866 2.15930 1.96470 2.01163 2.19956 2.07178 1.69822 -0.52156 -2.61426 1.18197 -1.96381 -3.13175 0.00566 -0.79541 2.34200 -2.64055 0.60471 -2.89100 0.28758 -0.06336 3.04492 3.09279 -0.07187 3.03567 -0.07259 0.13656 -2.97170 -0.00319 -3.12351 -3.09325 0.06961 -3.04203 0.07578 0.02958 -3.13580 0.06335 3.11251 -3.07361 -0.02445 -3.12213 0.01644 0.01498 -3.12963 3.05828 -0.03652 0.01502 -3.07978 0.00492 3.13830 -3.13358 -0.00020 0.00277 -3.12858 3.09688 -0.03447 -0.01338 3.11792 3.13649 -0.01539 -0.00001 0.00017 0.00016 -0.00011 -0.00001 0.00002 -0.00018 0.00005 -0.00028 0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00016 -0.00001 -0.00017 -0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00007 -0.00003 0.00000 0.00002 0.00007 0.00006 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00006 0.00011 -0.00005 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00007 -0.00002 0.00001 0.00007 -0.00009 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00034 0.00033 -0.00021 0.00002 0.00018 -0.00047 0.00010 -0.00054 0.00021 -0.00001 0.00004 0.00020 -0.00006 0.00001 0.00038 -0.00001 -0.00046 -0.00022 0.00007 -0.00002 -0.00005 -0.00004 -0.00006 -0.00004 0.00006 0.00002 0.00000 -0.00041 0.00038 0.00031 -0.00009 -0.00015 0.00003 0.00046 0.00019 0.00015 0.00012 -0.00018 -0.00019 0.00021 -0.00021 -0.00014 -0.00074 0.00106 -0.00024 -0.00016 0.00023 -0.00006 -0.00009 -0.00021 0.00030 -0.00016 0.00006 0.00010 -0.00024 -0.00007 0.00033 0.00017 0.00000 -0.00017 0.00000 0.00015 -0.00015 -0.00007 0.00008 0.00002 0.00044 0.00028 -0.00071 -0.00047 -0.00035 -0.00063 0.00004 0.00031 -0.00032 -0.00005 -0.00058 -0.00031 0.00115 0.00122 0.00072 -0.00029 -0.00187 -0.00096 -0.00028 0.00005 0.00011 -0.00080 0.00126 0.00036 -0.00019 -0.00051 0.00316 0.00284 -0.00074 -0.00038 0.00059 0.00095 0.00048 0.00039 0.00018 0.00009 -0.00027 -0.00014 0.00002 0.00015 -0.00023 -0.00078 -0.00015 -0.00069 -0.00008 -0.00002 -0.00022 -0.00015 0.00009 0.00010 0.00064 0.00065 0.00003 0.00002 -0.00004 -0.00005 -0.00008 0.00003 0.00012 -0.00023 -0.00004 0.00000 -0.00012 0.00010 -0.00033 -0.00007 -0.00003 -0.00004 -0.00005 0.00001 -0.00007 0.00014 0.00000 -0.00024 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00007 0.00007 -0.00009 0.00003 -0.00010 0.00013 0.00012 0.00007 0.00009 0.00014 0.00008 -0.00006 -0.00001 -0.00008 0.00033 -0.00023 -0.00007 0.00010 -0.00004 -0.00003 -0.00005 0.00006 -0.00002 -0.00003 0.00005 -0.00004 0.00003 0.00001 0.00004 0.00002 -0.00006 -0.00001 0.00007 -0.00006 0.00008 0.00018 -0.00025 -0.00022 0.00037 -0.00015 0.00443 0.00432 0.00430 -0.00064 -0.00101 -0.00071 -0.00108 -0.00067 -0.00103 0.00017 0.00046 -0.00075 -0.00067 0.00019 0.00013 0.00092 0.00048 0.00026 0.00033 -0.00109 -0.00102 -0.00054 -0.00014 -0.00101 -0.00061 -0.00053 -0.00098 -0.00026 -0.00072 -0.00067 -0.00093 -0.00026 -0.00053 0.00104 0.00042 0.00065 0.00003 -0.00007 0.00011 0.00021 0.00038 -0.00042 -0.00044 0.00021 0.00019 -0.00005 0.00003 -0.00022 -0.00014 0.00015 0.00007 0.00017 0.00009 0.00007 0.00037 0.00045 -0.00044 -0.00003 0.00018 -0.00059 0.00020 -0.00087 0.00014 -0.00003 0.00000 0.00015 -0.00005 -0.00006 0.00053 0.00000 -0.00070 -0.00021 0.00009 -0.00003 -0.00007 -0.00004 -0.00006 -0.00004 0.00007 0.00002 0.00000 -0.00042 0.00042 0.00023 -0.00002 -0.00024 0.00005 0.00037 0.00032 0.00027 0.00019 -0.00009 -0.00005 0.00029 -0.00027 -0.00015 -0.00082 0.00139 -0.00047 -0.00023 0.00033 -0.00010 -0.00013 -0.00026 0.00036 -0.00018 0.00003 0.00015 -0.00028 -0.00004 0.00033 0.00021 0.00002 -0.00023 -0.00001 0.00022 -0.00021 0.00001 0.00026 -0.00024 0.00021 0.00065 -0.00086 0.00396 0.00397 0.00367 -0.00060 -0.00069 -0.00103 -0.00113 -0.00125 -0.00134 0.00132 0.00168 -0.00004 -0.00097 -0.00168 -0.00084 0.00064 0.00053 0.00037 -0.00047 0.00018 -0.00066 -0.00072 -0.00065 0.00215 0.00223 -0.00127 -0.00136 0.00033 0.00023 -0.00018 -0.00054 -0.00008 -0.00043 0.00076 0.00027 0.00066 0.00017 -0.00030 -0.00067 0.00007 -0.00031 -0.00051 -0.00046 0.00000 0.00005 0.00004 0.00013 0.00041 0.00050 0.00018 0.00010 0.00013 0.00004 3.51896 3.05442 3.07451 3.52618 1.89210 2.61696 2.54479 2.60545 2.55030 2.62361 1.92301 1.92231 2.61290 1.92099 1.91958 2.57562 1.92436 1.96407 2.69913 2.65444 2.72083 2.66385 2.06895 2.65776 2.06951 2.67986 2.06688 2.07157 1.89209 1.86431 1.72181 2.04603 1.89383 2.01363 1.84772 2.19760 2.13979 2.04403 2.11429 2.09890 2.03903 2.14352 2.09934 2.13965 2.05261 2.08891 2.07826 2.01693 2.18798 2.09528 2.19065 1.99308 2.06562 2.08852 2.12904 2.12203 2.06677 2.09346 2.07663 2.09677 2.10976 2.12077 2.07724 2.08513 2.15867 2.15956 1.96447 2.01184 2.20021 2.07091 1.70218 -0.51759 -2.61059 1.18137 -1.96450 -3.13278 0.00454 -0.79665 2.34066 -2.63923 0.60639 -2.89103 0.28662 -0.06504 3.04408 3.09342 -0.07134 3.03604 -0.07307 0.13674 -2.97236 -0.00391 -3.12416 -3.09110 0.07184 -3.04329 0.07442 0.02991 -3.13556 0.06317 3.11197 -3.07369 -0.02489 -3.12137 0.01671 0.01564 -3.12946 3.05799 -0.03719 0.01509 -3.08009 0.00441 3.13784 -3.13358 -0.00016 0.00281 -3.12845 3.09730 -0.03397 -0.01320 3.11801 3.13662 -0.01535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000051 0.009850 0.001572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.159588e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 2 3 4 10 22 11 16 16 17 16 23 24 17 25 26 17 27 28 11 12 13 14 18 15 19 15 20 21 1.8621 1.6161 1.6267 1.8662 1.0013 1.3847 1.347 1.3786 1.35 1.3883 1.0176 1.0172 1.3826 1.0166 1.0158 1.3627 1.0183 1.0397 1.4284 1.4046 1.4398 1.4097 1.0949 1.4065 1.0952 1.4181 1.0937 1.0962 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 11 16 16 16 23 17 17 25 17 17 27 1 1 11 5 5 10 10 10 14 11 11 15 12 12 15 13 13 14 5 5 6 6 6 8 1 1 1 1 1 1 2 5 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 3 4 10 4 10 10 22 16 17 23 24 24 25 26 26 27 28 28 11 12 12 10 13 13 14 18 18 15 19 19 15 20 20 14 21 21 6 7 7 8 9 9 108.4331 106.7931 98.6392 117.2302 108.522 115.3696 105.8454 125.8947 122.5855 117.1038 121.1451 120.261 116.8115 122.8302 120.2921 122.6399 117.5267 119.7128 119.0888 115.5428 125.368 120.0578 125.5298 114.1748 118.3619 119.6619 121.976 121.5991 118.4196 119.9271 118.9699 120.1349 120.8936 121.5116 119.0046 119.4812 123.6824 123.719 112.5692 115.2578 126.0255 118.704 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 3 4 10 2 2 3 3 4 4 16 16 11 11 17 17 16 16 23 23 24 24 25 25 26 26 27 27 28 28 1 1 12 12 1 1 11 11 5 5 10 10 10 10 18 18 11 11 19 19 12 12 20 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 10 10 10 10 10 10 11 11 16 16 16 16 17 17 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 22 22 22 11 12 11 12 11 12 10 13 6 7 5 7 8 9 5 6 5 6 6 9 6 9 6 8 6 8 5 13 5 13 14 18 14 18 15 19 15 19 15 20 15 20 14 21 14 21 13 21 13 97.301 -29.8834 -149.7862 67.7217 -112.518 -179.4358 0.3245 -45.5734 134.1869 -151.2921 34.6473 -165.642 16.4774 -3.6301 174.4609 177.2037 -4.1178 173.9309 -4.1593 7.8244 -170.2659 -0.1825 -178.964 -177.2303 3.9883 -174.2952 4.3421 1.6947 -179.6679 3.63 178.3337 -176.1048 -1.4011 -178.885 0.942 0.8581 -179.3148 175.2268 -2.0924 0.8607 -176.4585 0.2821 179.8112 -179.5408 -0.0116 0.1588 -179.2543 177.4383 -1.9748 -0.7668 178.6435 179.7077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.18229999999988 AuxInfo=1/0/N:15,14,13,12,11,10,17,16,8,9,7,5,6,2,3,4,1/E:(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,15.1,16.1/rA:28SOO1O1N2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;;s1;s5s10;s10;s11;s12;s13s14;s5s6s7;s6s8s9;s12;s13;s14;s15;s2;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.694959 0.000000 1.450453 2.448336 0.000000 1.452481 2.507739 2.471921 0.000000 2.890670 3.137147 4.311641 2.869912 0.000000 4.886606 4.711751 6.329560 4.353354 2.400010 0.000000 5.115315 4.789183 6.474910 5.226440 2.437723 2.321994 0.000000 6.180128 6.187423 7.524473 5.155428 4.285686 2.331878 4.604147 0.000000 3.952402 4.189588 5.218138 2.805603 2.906920 2.457250 4.419408 2.377990 0.000000 1.687969 2.654402 2.589690 2.668536 2.365591 4.748851 4.338241 6.434260 4.531418 0.000000 2.707586 3.253592 3.901784 3.224412 1.383522 3.710966 3.043815 5.617736 4.127807 1.416016 0.000000 2.675905 3.659952 2.900371 3.810092 3.663958 6.063628 5.355124 7.783231 5.892487 1.408458 2.439703 0.000000 4.018243 4.535964 5.038854 4.595971 2.494195 4.417258 3.138720 6.422404 5.286447 2.451802 1.425298 2.806635 0.000000 3.969647 4.806572 4.283118 4.996978 4.195208 6.503625 5.402949 8.363240 6.731178 2.430202 2.816672 1.385483 2.430918 0.000000 4.493149 5.160936 5.176934 5.307540 3.727087 5.788159 4.434344 7.749180 6.461194 2.805411 2.429212 2.417333 1.382341 1.411427 0.000000 4.126385 4.003689 5.558671 3.973793 1.343904 1.388432 1.406916 3.645276 3.052399 3.640024 2.467206 4.871748 3.107121 5.211853 4.471583 0.000000 4.820903 4.839678 6.201683 3.916780 2.913384 1.356157 3.625407 1.419390 1.369901 5.042091 4.266304 6.407867 5.186887 7.034305 6.497344 2.443916 0.000000 2.816319 3.856170 2.460899 4.027465 4.531099 6.914223 6.350527 8.510688 6.454545 2.166956 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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33890 -18.77253 -18.75438 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 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 O 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 N 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0.49273 0.18080 0.49955 0.18103 0.49102 0.18353 0.50231 0.20598 0.49890 0.19606 0.44578 0.07847 2.8485 -0.9847 -3.2623 4.4415 -82.1134 -100.7519 -102.6179 12.7484 6.4047 2.7984 13.0477 -5.5908 -7.4569 12.7484 6.4047 2.7984 102.6086 61.3244 -58.2021 -26.0066 29.0036 2.3216 28.3506 -5.4481 -20.3816 20.8383 -2621.5549 -1158.9098 -852.8876 130.0051 201.7186 -140.9138 -305.4348 163.1700 -308.9991 -775.1846 -732.9772 -403.9153 -70.2577 112.0391 -22.6000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.18229999999988 AuxInfo=1/0/N:15,14,13,12,11,10,17,16,8,9,7,5,6,2,3,4,1/E:(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,15.1,16.1/rA:28SOO1O1N2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;;s1;s5s10;s10;s11;s12;s13s14;s5s6s7;s6s8s9;s12;s13;s14;s15;s2;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.862116 0.000000 1.616134 2.825335 0.000000 1.626724 2.804291 2.768395 0.000000 3.061267 3.276222 4.620432 3.070550 0.000000 5.102766 4.833269 6.718800 4.612706 2.403051 0.000000 5.153587 4.676524 6.637911 5.375802 2.412000 2.301547 0.000000 6.281692 6.147595 7.823735 5.241771 4.225689 2.308040 4.594706 0.000000 4.067220 4.342964 5.555737 2.907718 2.690300 2.417313 4.259895 2.361836 0.000000 1.866207 2.827402 2.830339 2.954721 2.437089 4.830144 4.235999 6.504862 4.513784 0.000000 2.848707 3.357485 4.145096 3.429605 1.384744 3.689739 2.947784 5.588991 3.935304 1.428432 0.000000 2.777809 3.788612 2.997009 4.050291 3.755278 6.146917 5.271944 7.876735 5.874103 1.404620 2.517159 0.000000 4.150314 4.635389 5.233157 4.800437 2.511542 4.377466 3.087681 6.427459 5.071484 2.407899 1.439812 2.836242 0.000000 4.103543 4.944084 4.397405 5.251806 4.282865 6.550678 5.327168 8.455863 6.660760 2.416901 2.902132 1.409690 2.464555 0.000000 4.628535 5.276959 5.327416 5.538536 3.779519 5.778664 4.373520 7.800194 6.301621 2.763800 2.484618 2.436122 1.406462 1.418087 0.000000 4.279868 4.062600 5.859932 4.189052 1.346959 1.378639 1.388285 3.606946 2.895704 3.665691 2.432885 4.913074 3.086605 5.241755 4.472957 0.000000 5.001010 4.941428 6.577571 4.105230 2.853656 1.350020 3.577997 1.382610 1.362678 5.126616 4.222221 6.499442 5.137345 7.095342 6.493502 2.393306 0.000000 2.847028 3.950698 2.444360 4.218830 4.603039 6.994245 6.241717 8.591446 6.462063 2.166522 3.488435 1.094867 3.930465 2.195596 3.445140 5.816103 7.226577 0.000000 5.027978 5.367764 6.233529 5.470421 2.770842 4.052117 2.645488 6.140849 5.163874 3.407873 2.184796 3.930525 1.095159 3.451506 2.171270 2.885940 4.966557 5.024748 0.000000 4.952537 5.813471 4.956066 6.160585 5.376344 7.636341 6.335731 9.542135 7.722756 3.414215 3.995855 2.175223 3.455344 1.093736 2.190879 6.321336 8.183815 2.538646 4.353320 0.000000 5.724391 6.325158 6.380736 6.599236 4.667292 6.445329 4.881092 8.501978 7.176152 3.859873 3.467493 3.428761 2.162181 2.177794 1.096227 5.177276 7.251783 4.356563 2.484609 2.519246 0.000000 2.342688 1.001271 3.264659 2.745993 3.673513 4.837109 5.083549 5.810552 4.086876 3.638640 4.057210 4.682050 5.410477 5.874693 6.163463 4.335121 4.737322 4.796182 6.058844 6.760895 7.216743 0.000000 6.050953 5.421722 7.558453 6.168883 3.294304 2.410449 1.017634 4.512242 4.691640 5.239001 3.957997 6.283279 4.042893 6.308486 5.301132 2.061610 3.755133 7.245211 3.461215 7.295569 5.708811 5.720493 0.000000 5.041708 4.534993 6.392939 5.563520 2.677218 3.245656 1.017244 5.550756 4.949897 3.905599 2.729902 4.748149 2.634461 4.676614 3.739143 2.103080 4.450519 5.723347 2.334220 5.625296 4.211346 5.110689 1.764569 0.000000 7.015466 6.732026 8.593235 6.107433 4.695198 2.437455 4.537002 1.016575 3.263174 7.079571 6.035166 8.434793 6.724568 8.902788 8.124764 3.815306 2.052555 9.215379 6.297305 9.988393 8.741372 6.439750 4.235095 5.540650 0.000000 6.633601 6.618323 8.097325 5.403992 4.915319 3.255501 5.556351 1.015830 2.611218 7.050747 6.260800 8.418519 7.174080 9.081869 8.511697 4.481317 2.113391 9.058816 6.952500 10.157709 9.248164 6.179394 5.519605 6.488971 1.762700 0.000000 4.480234 4.859086 5.821072 3.065526 3.637701 3.333575 5.270465 2.601487 1.018327 5.203407 4.802129 6.522396 5.976528 7.401663 7.146659 3.912369 2.095414 6.997700 6.114850 8.434648 8.042791 4.450371 5.664525 5.960707 3.606781 2.441376 0.000000 3.097753 3.563165 4.618999 2.100394 1.935048 2.642830 3.951255 3.292905 1.039710 3.488271 3.033962 4.843793 4.272095 5.678929 5.423326 2.584178 2.060938 5.422926 4.535512 6.732519 6.355602 3.479645 4.581707 4.464483 4.102190 3.641991 1.779760 0.000000 0.5867793 0.3233035 0.2344424 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 7405 LenP2D= 23900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.87D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1207.02317745311 -1207.24733015228 -0.224152699170 -1207.50692497271 -0.259594820428 -1206.47725219619 1.029672776524 -1207.54679520255 -1.069543006361 -1207.64745971586 -0.100664513317 -1207.65128244852 -0.003822732658 -1207.65157971761 -0.000297269091 -1207.65165749433 -0.000077776717 -1207.65166555245 -0.000008058117 -1207.65158609465 0.000079457790 -1207.65158486293 0.000001231723 -1207.65158655404 -0.000001691110 -1207.65158658241 -0.000000028368 -1207.65158663635 -0.000000053938 -1207.65158663958 -0.000000003235 -1207.65158663980 -0.000000000216 -1207.65158663982 -0.000000000022 -1207.65158663983 -0.000000000006 -1207.65158664 19 1.204499467261e+03 -5.655565142072e+03 1.835463759679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12070289e+00 -3.87411323e-01 -1.28349429e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001779318 -0.017211336 -0.090721068 0.023140570 0.005363770 -0.061253145 -0.149093805 0.062832754 0.089578005 0.148416003 -0.006656846 0.088902056 0.011471551 -0.000715127 -0.006538242 0.000259680 -0.005760539 0.006539814 -0.001560622 0.007069008 0.007533641 -0.014769960 0.006681079 -0.005941928 -0.017693178 -0.010792449 -0.011116304 -0.025348727 -0.067000768 -0.032474303 0.026991015 0.007130485 -0.006290868 -0.009245353 0.018957816 0.012978593 0.006683768 0.001143933 0.000040025 -0.004788073 -0.009765931 -0.003624944 -0.011429951 -0.008759473 -0.002030965 0.002162408 0.002611091 0.004897446 0.007652568 -0.001542934 -0.007990352 0.001613256 0.000029240 -0.000780050 0.003991680 -0.000739317 -0.002252471 -0.004857670 -0.000862576 0.001372523 -0.000268805 -0.002600684 -0.001315170 -0.010501534 0.019573630 0.008935976 0.009551542 0.000160225 0.001588047 -0.011254931 -0.002467750 -0.000338749 -0.004835004 -0.005505122 -0.003397282 0.003567769 0.005585089 0.011502737 0.009694586 0.001685503 0.007226869 0.008671898 0.001557231 -0.005029891 0.149093805 0.032321686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1207.73447291734 -1207.73449429926 -0.000021381926 -1207.73448086011 0.000013439150 -1207.73449526247 -0.000014402352 -1207.73449587252 -0.000000610049 -1207.73449590443 -0.000000031916 -1207.73449592341 -0.000000018980 -1207.73449592534 -0.000000001932 -1207.73449592549 -0.000000000149 -1207.73449592549 -0.000000000002 -1207.73449592550 -0.000000000008 -1207.73449593 11 1.203022828717e+03 -5.584429135372e+03 1.801093513418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.308195 -18.788381 -18.770387 -18.768721 -14.029819 -14.017503 -14.012274 -13.982738 -13.978981 -10.027623 -10.011685 -9.968222 -9.953467 -9.927904 -9.923416 -9.916957 -9.915553 -7.898187 -5.917761 -5.916918 -5.915398 -0.989613 -0.924260 -0.904577 -0.886844 -0.884027 -0.824127 -0.812414 -0.791961 -0.777421 -0.714286 -0.684976 -0.635864 -0.614034 -0.576166 -0.547021 -0.543996 -0.517938 -0.508644 -0.486838 -0.483178 -0.467595 -0.456346 -0.439391 -0.434517 -0.419892 -0.415856 -0.401311 -0.398018 -0.388995 -0.361188 -0.355613 -0.345026 -0.332433 -0.327366 -0.276767 -0.269583 -0.264729 -0.256075 -0.246922 -0.244528 -0.236569 -0.232375 -0.226917 -0.217838 -0.207423 -0.185337 -0.106094 -0.074034 -0.059824 -0.030723 -0.016799 0.012238 0.021460 0.040934 0.050692 0.060827 0.069297 0.087150 0.096328 0.101311 0.111481 0.116723 0.128477 0.142432 0.154198 0.173733 0.176476 0.184650 0.200060 0.222300 0.230252 0.239593 0.254982 0.259690 0.270096 0.277388 0.285668 0.291208 0.303839 0.326993 0.331215 0.338126 0.342846 0.356268 0.364410 0.365520 0.370225 0.384578 0.395433 0.402523 0.407443 0.409915 0.413993 0.423738 0.435177 0.440948 0.454441 0.457468 0.462484 0.476400 0.479962 0.502408 0.515152 0.522864 0.527516 0.544450 0.566578 0.571392 0.577277 0.600991 0.608457 0.625127 0.627126 0.659503 0.662126 0.671777 0.678055 0.695626 0.716802 0.721875 0.737266 0.751115 0.764790 0.791591 0.805180 0.814525 0.830502 0.848195 0.865264 0.889895 0.897074 0.914163 0.925196 0.939313 0.948268 0.955834 0.979973 0.985125 0.997282 1.009925 1.040868 1.052888 1.109166 1.132849 1.144055 1.169583 1.194165 1.210196 1.285735 1.289736 1.342566 1.351071 1.409456 1.437379 1.449334 1.497672 1.540995 1.678739 5.033829 5.076830 5.111887 7.337147 22.281426 22.382019 22.443899 22.537749 22.565542 22.652318 22.667779 22.764009 31.423062 31.462030 31.492133 31.541598 31.583480 41.368749 41.438218 41.480292 191.569596 121.098486 29.119217 29.118559 29.118165 22.046222 22.045975 22.044912 22.045061 22.045901 15.961151 15.959933 15.956140 15.952053 15.954459 15.955998 15.954624 15.955907 18.408733 17.471613 17.477100 17.477620 2.575020 1.863711 2.770872 1.903594 2.862069 1.842547 2.003658 2.040314 1.748626 1.875671 1.750234 2.404693 1.842602 1.571595 1.574997 1.829301 1.464774 1.444797 1.545417 1.497151 1.979582 1.956081 1.595595 1.581551 1.697705 1.600851 1.471083 2.151206 1.319710 1.880101 1.412257 1.552306 1.329945 1.432075 1.430436 2.130140 2.148157 1.900138 1.778941 2.234775 1.833964 2.233614 1.874278 1.921400 1.857868 1.628181 3.303016 2.195899 1.630058 2.468226 2.015986 2.902322 2.711890 1.378315 2.144532 1.581678 1.515011 1.494894 1.349291 1.877811 1.390924 1.276249 1.231364 1.271536 1.473260 2.080948 2.045513 1.696959 1.671873 1.381944 1.349455 1.445198 1.269734 1.490945 1.427901 1.359311 1.495010 1.238698 1.409734 1.539322 1.444244 2.124070 1.955417 1.541088 2.196917 1.811516 1.843293 2.055616 2.133046 2.299569 1.891961 1.934412 1.794428 2.217600 2.093511 2.587870 2.476159 2.402965 1.934653 2.310835 2.299455 2.764121 2.168380 2.446666 2.426612 2.913077 2.512422 2.230837 2.484172 2.524287 3.317284 2.159613 2.132788 2.336218 2.204517 2.335425 2.611607 2.526145 2.577271 2.486564 2.534951 2.599843 2.746128 2.744417 2.672572 2.822546 2.633377 2.749979 2.825648 3.146919 2.826315 2.867351 2.916153 2.948372 3.075048 2.845690 3.148571 2.897491 2.911590 3.059671 2.998217 2.628657 2.674860 2.660986 2.985365 2.762544 3.256500 2.965856 3.494124 2.810892 3.634564 4.304153 3.716709 3.770473 3.219028 4.095908 4.394145 4.809247 13.806116 13.881377 13.869142 29.714047 57.409223 57.397002 57.395935 57.408623 57.405459 57.393813 57.400892 57.382793 80.071564 80.073255 80.074520 80.072712 80.070330 105.860862 105.852706 105.850836 495.341795 1.203022828717D+03 PT5055.600S 2018-03-21T07:28:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N N N N N C C C C C C C C H H H H H H H H H H H 1.154890 -0.612738 -0.572640 -0.566905 -0.193163 -0.182622 -0.609557 -0.599373 -0.621255 -0.297502 0.346517 -0.241519 -0.345797 -0.249821 -0.202632 0.099656 0.217919 0.281605 0.281044 0.242640 0.233248 0.394159 0.326475 0.319417 0.325448 0.291710 0.305047 0.475750 0.00000 -14.01750 -14.01227 -13.98274 -13.97898 -10.02762 -10.01168 -9.96822 -9.95347 -9.92790 -9.92342 -9.91696 -9.91555 -7.89819 -5.91776 -5.91692 -5.91540 -0.98961 -0.92426 -0.90458 -0.88684 -0.88403 -0.82413 -0.81241 -0.79196 -0.77742 -0.71429 -0.68498 -0.63586 -0.61403 -0.57617 -0.54702 -0.54400 -0.51794 -0.50864 -0.48684 -0.48318 -0.46760 -0.45635 -0.43939 -0.43452 -0.41989 -0.41586 -0.40131 -0.39802 -0.38899 -0.36119 -0.35561 -0.34503 -0.33243 -0.32737 -0.27677 -0.26958 -0.26473 -0.25608 -0.24692 -0.24453 -0.23657 -0.23238 -0.22692 -0.21784 -0.20742 -0.18534 -0.10609 -0.07403 -0.05982 -0.03072 -0.01680 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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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 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 O 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74107 1.22732 0.97825 1.00468 1.16153 0.56196 1.79644 1.79763 1.79550 0.20801 0.20960 0.20952 0.70396 0.70023 0.67504 0.26867 0.53168 0.43972 1.13266 0.85919 0.96544 0.95975 1.21209 1.09842 1.02646 0.46705 0.39269 0.44379 1.13287 0.85886 0.98321 1.01144 0.93611 1.18382 1.14230 0.33718 0.47829 0.44655 1.13283 0.85893 0.97551 1.01798 0.94463 1.22519 1.10039 0.34668 0.51431 0.43542 1.15943 0.83067 0.84748 0.73431 0.92101 1.04003 1.05785 -0.00843 0.37170 0.29268 1.15951 0.83065 0.86419 0.68995 0.98717 0.98955 1.02726 0.13205 0.31420 0.19157 1.15909 0.83132 0.82378 0.73121 0.99998 1.18600 0.96179 0.20866 0.52155 0.20752 1.15906 0.83138 0.82136 0.72206 0.95027 1.18417 1.02366 0.18537 0.50225 0.24759 1.15909 0.83127 0.82641 0.74124 1.03954 1.12406 0.98768 0.27917 0.43943 0.19949 1.17441 0.81376 0.74327 0.66579 0.94280 0.77228 0.86689 0.05485 0.03202 0.19969 1.17440 0.81398 0.76799 0.33929 0.86350 0.89051 0.81755 -0.06962 -0.05724 0.09925 1.17440 0.81403 0.75733 0.54899 0.91100 0.89382 0.80654 0.08178 0.05976 0.19329 1.17435 0.81408 0.74983 0.53546 0.92441 0.87226 0.82611 0.10872 0.10207 0.25516 1.17437 0.81420 0.75114 0.53610 0.92871 0.87393 0.81361 0.13762 0.05499 0.16911 1.17445 0.81411 0.75942 0.52750 0.90574 0.90023 0.78855 -0.01465 0.15600 0.19337 1.17446 0.81438 0.78331 0.23579 0.88520 0.78442 0.85144 0.06190 0.15474 0.09621 1.17448 0.81451 0.78653 0.17997 0.85067 0.79331 0.86923 0.00416 0.15531 0.12691 0.50569 0.20169 0.51313 0.21330 0.51406 0.24451 0.51509 0.25542 0.47644 0.14983 0.48754 0.17905 0.49075 0.16887 0.48593 0.17170 0.49346 0.19358 0.49404 0.20364 0.44822 0.08071 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N N N N N C C C C C C C C H H H H H H H H H H H 0.989189 -0.557539 -0.510635 -0.551863 -0.246736 -0.186108 -0.630903 -0.627192 -0.627395 -0.265757 0.360396 -0.240943 -0.362448 -0.253776 -0.204715 0.158149 0.244905 0.292628 0.273572 0.241436 0.229487 0.373732 0.333410 0.340384 0.342375 0.312958 0.302320 0.471068 0.00000 2.09070336e+00 -8.60144988e-01 -1.14047937e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3140 -2.1863 -2.8988 6.4360 -80.9964 -103.2954 -105.3201 17.1005 9.1954 3.6004 15.5409 -6.7581 -8.7828 17.1005 9.1954 3.6004 144.8216 37.0777 -62.3969 -0.1510 1.7242 17.1626 37.1540 -12.1672 -22.3332 18.4140 -2546.7459 -1266.4626 -921.2204 95.4398 333.9190 -65.9172 -301.7692 199.4131 -322.1802 -856.2176 -731.9899 -421.5093 -83.8620 118.3445 -21.6279 0 -1207.7344959 3.807E-9 9.149E-5 11.5542844,-5.0244857,-6.5297987,12.7137853,6.8365743,2.6767895 C01 [X(C8H11N5O3S1)] 2.0907034 -0.860145 -1.1404794 @ 0.000053068 -0.000159469 -0.000217767 -0.000023422 -0.000014497 0.000049107 -0.000139100 0.000039449 0.000089706 0.000107109 -0.000011452 0.000130548 0.000176813 -0.000091571 -0.000102257 0.000185036 0.000043647 0.000257053 0.000038069 0.000009096 -0.000058423 0.000030419 0.000038384 0.000009113 -0.000258719 -0.000021027 0.000054383 0.000051165 0.000128136 0.000027076 -0.000108797 0.000047972 0.000011170 -0.000051921 -0.000034964 -0.000014257 0.000023948 -0.000046317 -0.000008835 0.000027936 0.000029304 0.000027607 0.000034321 0.000003378 -0.000024523 -0.000231410 0.000105492 0.000118669 -0.000059355 -0.000088192 -0.000398715 0.000012431 -0.000007083 -0.000000270 0.000003717 0.000017980 -0.000009754 0.000003234 -0.000017645 -0.000007436 -0.000014827 0.000001797 -0.000003971 -0.000000482 0.000002284 -0.000024155 -0.000020001 0.000011268 0.000001619 0.000009805 -0.000001191 0.000005544 0.000002150 0.000009167 0.000026766 -0.000021477 -0.000023976 -0.000022488 0.000008285 -0.000031593 0.000004663 0.000162008 0.000061622 0.000079828 246.18229999999988 AuxInfo=1/0/N:15,14,13,12,11,10,17,16,8,9,7,5,6,2,3,4,1/E:(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,15.1,16.1/rA:28SOO1O1N2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;;s1;s5s10;s10;s11;s12;s13s14;s5s6s7;s6s8s9;s12;s13;s14;s15;s2;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000276765 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H11N5O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.18229999999988 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,17,16,8,9,7,5,6,2,3,4,1/E:(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,15.1,16.1/rA:28SOO1O1N2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;;s1;s5s10;s10;s11;s12;s13s14;s5s6s7;s6s8s9;s12;s13;s14;s15;s2;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12643.inp" -scrdir="/scratch/" chk=000276765-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 000276765 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 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000332 0.000097 0.182000 0.027554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.641064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.5782574083 200 464 200 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.18229999999988 AuxInfo=1/0/N:15,14,13,12,11,10,17,16,8,9,7,5,6,2,3,4,1/E:(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,15.1,16.1/rA:28SOO1O1N2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;;s1;s5s10;s10;s11;s12;s13s14;s5s6s7;s6s8s9;s12;s13;s14;s15;s2;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.862117 0.000000 1.616134 2.825335 0.000000 1.626724 2.804292 2.768394 0.000000 3.061268 3.276222 4.620432 3.070551 0.000000 5.102767 4.833270 6.718800 4.612706 2.403051 0.000000 5.153588 4.676525 6.637911 5.375802 2.411999 2.301548 0.000000 6.281692 6.147595 7.823735 5.241771 4.225688 2.308039 4.594706 0.000000 4.067220 4.342965 5.555737 2.907718 2.690300 2.417314 4.259896 2.361835 0.000000 1.866208 2.827402 2.830340 2.954721 2.437089 4.830144 4.235998 6.504862 4.513783 0.000000 2.848708 3.357485 4.145096 3.429605 1.384745 3.689739 2.947784 5.588991 3.935304 1.428432 0.000000 2.777810 3.788612 2.997009 4.050291 3.755279 6.146917 5.271944 7.876735 5.874103 1.404620 2.517159 0.000000 4.150315 4.635389 5.233157 4.800438 2.511542 4.377465 3.087680 6.427458 5.071483 2.407900 1.439812 2.836242 0.000000 4.103543 4.944084 4.397405 5.251805 4.282865 6.550678 5.327168 8.455862 6.660759 2.416901 2.902131 1.409690 2.464555 0.000000 4.628536 5.276960 5.327416 5.538536 3.779520 5.778664 4.373520 7.800194 6.301622 2.763801 2.484618 2.436122 1.406463 1.418087 0.000000 4.279869 4.062601 5.859932 4.189052 1.346958 1.378639 1.388285 3.606945 2.895704 3.665691 2.432886 4.913074 3.086605 5.241755 4.472958 0.000000 5.001011 4.941429 6.577571 4.105231 2.853655 1.350020 3.577997 1.382609 1.362679 5.126617 4.222222 6.499443 5.137345 7.095342 6.493503 2.393306 0.000000 2.847028 3.950698 2.444359 4.218830 4.603039 6.994245 6.241717 8.591445 6.462062 2.166522 3.488435 1.094867 3.930465 2.195596 3.445141 5.816103 7.226577 0.000000 5.027978 5.367764 6.233528 5.470421 2.770842 4.052117 2.645487 6.140849 5.163874 3.407872 2.184795 3.930525 1.095158 3.451505 2.171270 2.885941 4.966557 5.024748 0.000000 4.952538 5.813471 4.956066 6.160585 5.376345 7.636342 6.335731 9.542135 7.722756 3.414216 3.995855 2.175223 3.455344 1.093737 2.190879 6.321336 8.183815 2.538646 4.353320 0.000000 5.724391 6.325158 6.380735 6.599236 4.667293 6.445329 4.881092 8.501978 7.176152 3.859872 3.467492 3.428760 2.162181 2.177793 1.096226 5.177277 7.251784 4.356563 2.484610 2.519246 0.000000 2.342688 1.001272 3.264659 2.745993 3.673513 4.837110 5.083549 5.810552 4.086877 3.638641 4.057210 4.682050 5.410477 5.874693 6.163464 4.335122 4.737323 4.796182 6.058844 6.760895 7.216743 0.000000 6.050954 5.421723 7.558453 6.168884 3.294304 2.410449 1.017634 4.512242 4.691640 5.239001 3.957997 6.283280 4.042892 6.308486 5.301133 2.061611 3.755133 7.245211 3.461215 7.295570 5.708812 5.720494 0.000000 5.041708 4.534994 6.392939 5.563521 2.677218 3.245656 1.017244 5.550756 4.949898 3.905599 2.729901 4.748149 2.634461 4.676614 3.739143 2.103081 4.450519 5.723347 2.334219 5.625296 4.211346 5.110690 1.764569 0.000000 7.015467 6.732027 8.593235 6.107434 4.695198 2.437455 4.537003 1.016576 3.263174 7.079571 6.035166 8.434793 6.724568 8.902788 8.124765 3.815306 2.052555 9.215379 6.297305 9.988394 8.741373 6.439750 4.235095 5.540651 0.000000 6.633601 6.618323 8.097324 5.403992 4.915318 3.255500 5.556351 1.015829 2.611218 7.050746 6.260800 8.418519 7.174080 9.081868 8.511697 4.481316 2.113390 9.058815 6.952500 10.157709 9.248164 6.179394 5.519605 6.488971 1.762699 0.000000 4.480234 4.859086 5.821072 3.065526 3.637701 3.333575 5.270465 2.601487 1.018326 5.203407 4.802129 6.522396 5.976527 7.401663 7.146659 3.912368 2.095414 6.997700 6.114849 8.434647 8.042791 4.450370 5.664524 5.960707 3.606781 2.441377 0.000000 3.097753 3.563166 4.618999 2.100394 1.935047 2.642831 3.951255 3.292905 1.039711 3.488270 3.033962 4.843793 4.272095 5.678928 5.423327 2.584178 2.060938 5.422926 4.535512 6.732519 6.355602 3.479645 4.581708 4.464484 4.102191 3.641992 1.779760 0.000000 C8H11N5O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.18229999999988 AuxInfo=1/0/N:15,14,13,12,11,10,17,16,8,9,7,5,6,2,3,4,1/E:(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,15.1,16.1/rA:28SOO1O1N2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;;s1;s5s10;s10;s11;s12;s13s14;s5s6s7;s6s8s9;s12;s13;s14;s15;s2;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5867792 0.3233035 0.2344424 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= 8256 NPrTT= 42005 LenC2= 7405 LenP2D= 23900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.87D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1207.05587713550 -1207.24694666843 -0.191069532935 -1206.82834027503 0.418606393398 -1206.60154822593 0.226792049107 -1206.60151452686 0.000033699072 -1205.18496882657 1.416545700285 -1206.20115377465 -1.016184948080 -1204.01655511274 2.184598661913 -1207.53527810401 -3.518722991277 -1207.48663848482 0.048639619198 -1207.54452111032 -0.057882625504 -1207.73220662549 -0.187685515170 -1207.73249544701 -0.000288821520 -1207.73430133564 -0.001805888632 -1207.73444206426 -0.000140728615 -1207.73445199481 -0.000009930550 -1207.73445745816 -0.000005463349 -1207.73445917797 -0.000001719814 -1207.73445935919 -0.000000181223 -1207.73445936681 -0.000000007621 -1207.73445937023 -0.000000003412 -1207.73445937061 -0.000000000381 -1207.73445937061 -0.000000000005 -1207.73445937066 -0.000000000045 -1207.73445937 24 1.203023182270e+03 -5.584429888433e+03 1.801093989384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083709. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 7.35D+02 1.42D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 2.99D+02 3.39D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 7.56D-01 1.45D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 5.19D-04 2.48D-03. 72 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 1.14D-07 3.07D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 1.77D-11 6.51D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 2.91D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.823 -17.939 179.437 6.260 8.184 96.435 530.737 -18.093 367.148 11.701 42.126 204.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1753.900S 2018-03-21T07:36:04.000+01:00 -88.30819 -18.78837 -18.77039 -18.76871 -14.02982 -14.01750 -14.01227 -13.98273 -13.97898 -10.02762 -10.01168 -9.96822 -9.95346 -9.92789 -9.92340 -9.91694 -9.91555 -7.89818 -5.91775 -5.91691 -5.91539 -0.98961 -0.92426 -0.90457 -0.88684 -0.88402 -0.82412 -0.81241 -0.79196 -0.77742 -0.71428 -0.68497 -0.63586 -0.61403 -0.57616 -0.54702 -0.54399 -0.51794 -0.50864 -0.48684 -0.48318 -0.46759 -0.45634 -0.43939 -0.43451 -0.41989 -0.41586 -0.40131 -0.39801 -0.38899 -0.36118 -0.35561 -0.34502 -0.33243 -0.32736 -0.27677 -0.26958 -0.26473 -0.25607 -0.24692 -0.24452 -0.23657 -0.23237 -0.22692 -0.21784 -0.20742 -0.18534 -0.10609 -0.07403 -0.05982 -0.03072 -0.01679 0.01224 0.02146 0.04094 0.05069 0.06083 0.06930 0.08715 0.09633 0.10131 0.11149 0.11673 0.12848 0.14244 0.15420 0.17373 0.17647 0.18465 0.20008 0.22231 0.23030 0.23961 0.25503 0.25971 0.27016 0.27743 0.28570 0.29121 0.30388 0.32703 0.33124 0.33815 0.34286 0.35625 0.36441 0.36555 0.37022 0.38458 0.39541 0.40255 0.40751 0.40993 0.41404 0.42374 0.43519 0.44096 0.45445 0.45746 0.46249 0.47639 0.47997 0.50240 0.51515 0.52285 0.52751 0.54446 0.56659 0.57141 0.57729 0.60098 0.60846 0.62511 0.62714 0.65951 0.66215 0.67174 0.67805 0.69563 0.71680 0.72188 0.73724 0.75112 0.76479 0.79158 0.80519 0.81454 0.83050 0.84819 0.86528 0.88990 0.89709 0.91417 0.92523 0.93931 0.94827 0.95582 0.97996 0.98515 0.99727 1.00992 1.04087 1.05289 1.10916 1.13286 1.14407 1.16960 1.19417 1.21020 1.28576 1.28974 1.34259 1.35107 1.40946 1.43740 1.44935 1.49767 1.54100 1.67873 5.03384 5.07684 5.11190 7.33716 22.28143 22.38202 22.44390 22.53775 22.56555 22.65233 22.66779 22.76402 31.42306 31.46203 31.49213 31.54160 31.58348 41.36876 41.43822 41.48030 191.56961 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N N N N N C C C C C C C C H H H H H H H H H H H 0.989250 -0.557543 -0.510662 -0.551863 -0.246642 -0.186131 -0.630957 -0.627269 -0.627360 -0.265725 0.360256 -0.240795 -0.362472 -0.253806 -0.204750 0.158312 0.244920 0.292565 0.273554 0.241435 0.229478 0.373735 0.333413 0.340370 0.342376 0.312964 0.302313 0.471034 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 S O O O N N N N N C C C C C C C C 0.989250 -0.183808 -0.510662 -0.551863 -0.246642 -0.186131 0.042826 0.028070 0.145988 -0.265725 0.360256 0.051770 -0.088918 -0.012371 0.024728 0.158312 0.244920 0.00000 2.15486488e+00 1.32818239e+00 6.64597443e-02 2.52823163e+02 -1.79389097e+01 1.79437070e+02 6.26005606e+00 8.18350619e+00 9.64348574e+01 -6.2443 -5.8196 -3.3215 -0.0024 -0.0014 0.0010 38.3992 46.2432 71.1658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3913 46.2193 71.1382 87.2219 90.8164 113.4963 120.2088 158.7818 173.1362 190.2439 211.4846 227.3120 251.1386 278.3506 297.1315 305.5855 325.4503 343.1587 380.3775 419.0380 440.9362 454.2555 478.9608 486.2502 509.6423 530.8580 543.6856 554.9797 565.9342 572.4609 640.9179 672.8284 697.0050 717.4009 731.1652 761.1973 790.5970 826.7074 872.8609 875.3228 907.0367 942.4932 961.0983 978.6111 987.6155 1004.9036 1026.1977 1035.9084 1047.1472 1061.8108 1126.9519 1156.9872 1168.7114 1244.3238 1295.1243 1355.3112 1412.1636 1431.9513 1460.3626 1492.7089 1529.4911 1539.4940 1545.7217 1588.6778 1601.5901 1612.2813 1630.8877 3130.2093 3150.8498 3155.8154 3174.9421 3227.6141 3482.4090 3539.1230 3559.8300 3609.6567 3693.8377 3714.6346 4.2146 4.5573 3.3594 4.9370 5.9370 1.8495 6.8014 6.0410 5.1572 5.7661 4.0986 8.4455 7.2828 6.9409 5.0364 1.1078 5.6465 6.3392 3.0179 5.7858 2.5528 4.4435 1.2887 1.2475 2.9666 2.5554 2.1847 3.9664 1.2306 3.0499 6.5059 6.0849 6.8684 8.5475 4.6468 1.2803 5.2135 11.8103 1.7567 2.2093 1.4364 4.6457 1.3713 6.1355 1.3224 3.0493 1.6092 1.8068 1.7158 1.2439 1.6205 2.2187 1.0686 1.6028 3.3530 3.1050 3.2535 3.1813 2.8057 2.0824 4.8745 2.5077 3.7156 4.0571 1.3663 2.2089 2.0511 1.0865 1.0891 1.0944 1.0997 1.0670 1.0661 1.0441 1.0452 1.0866 1.1052 1.1053 0.0037 0.0057 0.0100 0.0221 0.0288 0.0140 0.0579 0.0897 0.0911 0.1230 0.1080 0.2571 0.2706 0.3168 0.2620 0.0610 0.3524 0.4398 0.2573 0.5986 0.2924 0.5402 0.1742 0.1738 0.4540 0.4243 0.3805 0.7198 0.2322 0.5889 1.5746 1.6230 1.9660 2.5919 1.4637 0.4371 1.9199 4.7557 0.7886 0.9974 0.6963 2.4314 0.7463 3.4620 0.7600 1.8143 0.9984 1.1423 1.1085 0.8263 1.2126 1.7498 0.8599 1.4622 3.3136 3.3604 3.8226 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