Gaussian 09 GINC-KIMIK2030 CBGUSER 000290707 EM64L-G09RevD.01 12-Apr-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 186.10389999999995 0 1 AuxInfo=1/0/N:10,13,14,9,11,12,7,8,4,5,6,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.1,13.1/rA:25OO1O1NNN2C3C3C3CC3C3CCHHHHHHHHHHH/rB:;;;;s1;s4;s1s5s7;s6s7;s9;s2s4;s3s5;s11;s12;s4;s5;s10;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19660.inp" -scrdir="/scratch/" chk=000290707.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 000290707 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 4 4 5 5 5 6 7 7 9 10 10 10 11 12 13 13 13 14 14 14 6 8 11 12 7 11 15 8 12 16 9 8 9 10 17 18 19 13 14 20 21 22 23 24 25 1.3884 1.4087 1.2254 1.2085 1.416 1.3933 1.0208 1.3856 1.4292 1.0493 1.3388 1.3941 1.4626 1.4781 1.1001 1.1001 1.1056 1.5035 1.497 1.0982 1.1048 1.0981 1.1002 1.1033 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 11 8 8 12 1 4 4 8 1 1 5 6 6 7 9 9 9 17 17 18 2 2 4 3 3 5 11 11 11 20 20 21 12 12 12 23 23 24 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 11 15 15 12 16 16 9 8 9 9 5 7 7 7 10 10 17 18 19 18 19 19 4 13 13 5 14 14 20 21 22 21 22 22 23 24 25 24 25 25 107.7472 126.5976 113.7883 119.6141 123.1777 115.3425 121.4798 109.1687 132.2859 123.2439 104.4701 116.604 109.1247 134.2714 109.4893 123.741 126.7697 111.54 111.5382 111.4182 108.7355 106.6809 106.6799 123.45 122.3185 114.2316 120.662 126.2509 113.0871 112.6885 109.5135 112.7592 106.6176 108.2784 106.6297 112.4395 110.0119 112.5178 107.0815 107.4047 107.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 11 11 15 15 7 7 15 15 12 12 16 16 8 8 16 16 1 1 4 4 9 9 4 4 8 8 6 6 6 7 7 7 2 2 2 4 4 4 3 3 3 5 5 5 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 6 8 8 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 9 5 7 8 9 8 9 2 13 2 13 1 7 1 7 3 14 3 14 7 10 1 5 1 5 6 10 6 10 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 -0.0009 179.9965 0.001 -0.0802 179.9284 179.918 -0.0735 0.0185 -179.9968 -179.9795 0.0052 0.0064 -179.9995 -179.98 0.0142 0.0065 -179.9898 179.992 -0.0043 0.0004 -179.9996 -179.9933 0.0122 -0.0007 -179.9951 179.9936 -0.0064 0.0002 -179.9998 119.1488 -119.0464 0.05 -60.8512 60.9536 -179.95 118.0869 -0.4038 -118.9543 -61.8979 179.6113 61.0608 118.7743 -0.4759 -119.7899 -61.2297 179.5201 60.2061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 123 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5211 LenP2D= 17572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.45D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00711 0.00806 0.01012 0.01056 0.01201 0.01305 0.01325 0.01523 0.01608 0.01619 0.01653 0.01736 0.01824 0.01904 0.01957 0.07142 0.07271 0.07298 0.07471 0.07497 0.07568 0.08472 0.10801 0.14593 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16011 0.16077 0.16498 0.16627 0.21384 0.23291 0.23469 0.24999 0.25000 0.25001 0.25490 0.28220 0.30496 0.31953 0.32245 0.33080 0.33097 0.33227 0.33353 0.33655 0.33670 0.33672 0.33679 0.33885 0.33900 0.34914 0.38884 0.39608 0.40676 0.42244 0.43500 0.44208 0.45799 0.47529 0.51098 0.56046 0.81616 0.97676 1.19754 RFO step: Lambda=-2.36951824D-06. 1 2 3 0.00156479 0.00000147 0.00000000 0.00000097 0.00000022 0.00000022 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 A41 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 2.80259 2.63406 2.41301 2.37602 2.69134 2.61156 1.93335 2.61397 2.66746 1.98094 2.55664 2.65666 2.71908 2.84226 2.09116 2.09117 2.08181 2.87829 2.88586 2.08908 2.07657 2.08902 2.08911 2.07726 2.08902 1.89589 2.25767 1.99451 2.03100 2.23961 1.94561 2.09796 1.82042 2.31083 2.13332 1.83903 2.10399 1.90146 2.27773 1.96798 2.08616 2.22905 1.94846 1.94848 1.91047 1.89348 1.88024 1.88022 2.14796 2.12492 2.01030 2.16471 2.16031 1.95817 1.94559 1.89262 1.94681 1.89518 1.88676 1.89570 1.93820 1.89729 1.93935 1.90478 1.87837 1.90539 -0.00019 -3.14138 0.00034 -0.00168 3.13995 3.13998 -0.00158 -0.00099 3.14044 3.14053 -0.00122 0.00078 -3.14097 -3.14141 0.00002 -0.00051 3.14036 -3.14146 -0.00058 -0.00002 -3.14155 3.14129 -0.00016 -0.00034 3.14140 -3.14140 0.00012 0.00022 -3.14145 2.08046 -2.07992 0.00026 -1.06106 1.06176 -3.14125 2.07406 -0.01135 -2.09813 -1.06738 3.13040 1.04361 2.08686 -0.00889 -2.10610 -1.05402 3.13341 1.03621 -0.00010 0.00024 0.00031 0.00028 -0.00015 0.00034 0.00001 -0.00039 0.00020 -0.00036 0.00010 0.00003 -0.00011 0.00011 0.00004 0.00004 0.00001 0.00005 0.00018 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00019 0.00000 0.00004 -0.00003 0.00025 -0.00010 -0.00015 0.00020 0.00013 -0.00019 0.00005 -0.00013 0.00004 0.00009 -0.00011 0.00022 -0.00011 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00012 0.00009 -0.00022 0.00004 0.00013 -0.00017 -0.00011 0.00005 -0.00010 0.00004 0.00008 0.00004 -0.00008 0.00009 -0.00008 0.00000 0.00006 0.00001 0.00001 -0.00004 -0.00003 0.00005 0.00006 0.00003 0.00004 0.00004 0.00000 0.00007 0.00002 0.00003 0.00001 0.00008 0.00006 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00005 0.00003 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00005 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00202 0.00107 0.00044 0.00043 -0.00027 0.00012 0.00001 -0.00058 -0.00033 -0.00027 0.00007 -0.00032 0.00014 -0.00003 0.00002 0.00002 0.00000 0.00007 0.00043 -0.00002 -0.00006 -0.00002 -0.00002 -0.00004 -0.00002 0.00035 -0.00022 0.00028 -0.00007 0.00058 -0.00003 -0.00055 0.00039 -0.00012 -0.00008 0.00020 -0.00046 -0.00060 0.00106 -0.00034 0.00045 -0.00010 -0.00008 -0.00008 -0.00002 -0.00002 0.00011 0.00011 0.00001 0.00003 -0.00004 -0.00004 -0.00001 0.00006 -0.00042 0.00009 -0.00047 0.00032 0.00021 0.00030 -0.00040 0.00001 -0.00041 0.00027 0.00029 0.00027 0.00012 -0.00034 -0.00027 0.00062 0.00065 0.00040 0.00044 0.00054 -0.00004 0.00076 0.00018 0.00015 0.00006 0.00071 0.00062 0.00018 0.00041 -0.00042 -0.00020 0.00008 -0.00004 0.00033 0.00041 0.00030 0.00038 -0.00026 -0.00014 -0.00024 -0.00011 0.00018 0.00003 0.00010 0.00004 -0.00010 -0.00003 0.00028 0.00008 -0.00006 0.00086 0.00066 0.00052 0.00023 0.00014 0.00006 0.00000 -0.00008 -0.00017 0.00032 0.00014 -0.00019 -0.00019 -0.00014 0.00070 0.00000 -0.00018 0.00098 -0.00075 0.00004 0.00010 -0.00011 0.00020 0.00013 0.00013 0.00003 0.00018 0.00021 0.00009 0.00010 0.00008 0.00009 0.00015 0.00008 -0.00059 -0.00022 0.00019 0.00003 0.00076 -0.00021 -0.00056 0.00048 0.00045 -0.00051 0.00006 -0.00002 0.00032 -0.00030 -0.00027 0.00080 -0.00053 0.00003 0.00003 0.00034 -0.00012 -0.00015 -0.00015 0.00021 0.00065 -0.00087 0.00022 0.00070 -0.00092 -0.00029 0.00035 -0.00018 -0.00005 0.00016 0.00001 -0.00005 0.00066 -0.00007 -0.00025 -0.00007 -0.00024 0.00000 -0.00006 -0.00003 0.00006 0.00007 0.00000 0.00001 0.00002 -0.00011 0.00009 -0.00005 0.00009 0.00005 0.00016 0.00013 0.00033 -0.00027 0.00025 -0.00035 0.00003 0.00000 0.00006 0.00009 0.00005 0.00008 -0.00006 -0.00003 -0.00005 -0.00002 0.00000 -0.00011 -0.00005 -0.00003 -0.00014 -0.00008 -0.00122 -0.00121 -0.00134 -0.00108 -0.00108 -0.00121 -0.00032 -0.00040 -0.00048 0.00027 0.00019 0.00011 -0.00170 0.00121 0.00026 0.00024 -0.00041 0.00082 0.00000 -0.00076 0.00064 -0.00102 0.00011 -0.00022 0.00002 0.00017 0.00015 0.00015 0.00004 0.00025 0.00064 0.00007 0.00004 0.00006 0.00008 0.00011 0.00007 -0.00024 -0.00044 0.00048 -0.00004 0.00134 -0.00024 -0.00111 0.00086 0.00032 -0.00059 0.00026 -0.00048 -0.00028 0.00076 -0.00061 0.00124 -0.00063 -0.00005 -0.00005 0.00032 -0.00015 -0.00004 -0.00004 0.00022 0.00068 -0.00091 0.00018 0.00069 -0.00086 -0.00071 0.00044 -0.00065 0.00027 0.00037 0.00031 -0.00045 0.00066 -0.00047 0.00001 0.00022 0.00003 0.00011 -0.00040 -0.00030 0.00068 0.00073 0.00040 0.00045 0.00057 -0.00015 0.00085 0.00013 0.00024 0.00011 0.00087 0.00075 0.00051 0.00014 -0.00018 -0.00054 0.00011 -0.00003 0.00039 0.00050 0.00035 0.00046 -0.00032 -0.00017 -0.00029 -0.00013 0.00018 -0.00008 0.00005 0.00001 -0.00025 -0.00012 -0.00094 -0.00113 -0.00140 -0.00023 -0.00041 -0.00069 -0.00009 -0.00026 -0.00043 0.00028 0.00011 -0.00006 2.80090 2.63527 2.41326 2.37626 2.69093 2.61237 1.93335 2.61320 2.66810 1.97992 2.55675 2.65644 2.71910 2.84243 2.09131 2.09132 2.08184 2.87854 2.88650 2.08915 2.07661 2.08908 2.08918 2.07736 2.08908 1.89565 2.25724 1.99499 2.03096 2.24096 1.94538 2.09685 1.82128 2.31116 2.13273 1.83930 2.10352 1.90118 2.27849 1.96737 2.08740 2.22842 1.94840 1.94843 1.91079 1.89333 1.88021 1.88018 2.14818 2.12561 2.00939 2.16489 2.16100 1.95730 1.94489 1.89306 1.94616 1.89545 1.88714 1.89601 1.93776 1.89796 1.93887 1.90480 1.87858 1.90543 -0.00008 3.14141 0.00004 -0.00100 3.14067 3.14038 -0.00113 -0.00042 3.14029 3.14138 -0.00109 0.00102 -3.14086 -3.14054 0.00077 -0.00001 3.14050 3.14155 -0.00112 0.00009 -3.14158 -3.14151 0.00034 0.00001 -3.14132 3.14146 -0.00005 -0.00007 -3.14158 2.08064 -2.08000 0.00031 -1.06104 1.06151 -3.14137 2.07312 -0.01248 -2.09953 -1.06761 3.12998 1.04293 2.08677 -0.00915 -2.10653 -1.05374 3.13352 1.03614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000394 0.000108 0.005232 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.413966e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 4 4 5 5 5 6 7 7 9 10 10 10 11 12 13 13 13 14 14 14 6 8 11 12 7 11 15 8 12 16 9 8 9 10 17 18 19 13 14 20 21 22 23 24 25 1.4831 1.3939 1.2769 1.2573 1.4242 1.382 1.0231 1.3833 1.4116 1.0483 1.3529 1.4058 1.4389 1.5041 1.1066 1.1066 1.1016 1.5231 1.5271 1.1055 1.0989 1.1055 1.1055 1.0992 1.1055 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 7 7 11 8 8 12 1 4 4 8 1 1 5 6 6 7 9 9 9 17 17 18 2 2 4 3 3 5 11 11 11 20 20 21 12 12 12 23 23 24 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 11 15 15 12 16 16 9 8 9 9 5 7 7 7 10 10 17 18 19 18 19 19 4 13 13 5 14 14 20 21 22 21 22 22 23 24 25 24 25 25 108.6264 129.3552 114.277 116.3678 128.3205 111.4753 120.2042 104.3023 132.4011 122.2301 105.3688 120.55 108.9457 130.5042 112.7567 119.5282 127.7152 111.6384 111.6395 109.4618 108.4884 107.73 107.7284 123.0692 121.749 115.1818 124.0287 123.7766 112.1947 111.4742 108.439 111.5439 108.5859 108.1037 108.6154 111.0509 108.7069 111.1164 109.1361 107.6226 109.171 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 6 6 11 11 15 15 7 7 15 15 12 12 16 16 8 8 16 16 1 1 4 4 9 9 4 4 8 8 6 6 6 7 7 7 2 2 2 4 4 4 3 3 3 5 5 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 6 8 8 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 9 5 7 8 9 8 9 2 13 2 13 1 7 1 7 3 14 3 14 7 10 1 5 1 5 6 10 6 10 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 -0.011 180.0119 0.0192 -0.0965 179.9056 179.9075 -0.0904 -0.0568 179.9342 179.9391 -0.0699 0.0449 -179.9642 -179.9897 0.0012 -0.0295 179.9295 180.0078 -0.0333 -0.0012 -179.9973 -180.0173 -0.0091 -0.0192 -180.011 180.011 0.0067 0.0126 -179.9916 119.2015 -119.1704 0.0149 -60.794 60.8341 -179.9806 118.8348 -0.6504 -120.2142 -61.1564 179.3585 59.7947 119.5681 -0.5095 -120.6707 -60.391 179.5314 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10389999999995 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0.28270 0.19723 0.43802 1.13237 0.85937 0.96155 0.84429 1.08214 1.30179 1.05102 0.19797 0.44711 0.39572 1.13245 0.85920 0.97660 0.83255 1.32423 1.09193 0.99431 0.40356 0.19325 0.35454 1.15913 0.83116 0.82397 0.72878 0.98591 0.96582 1.17563 0.17031 0.07446 0.48199 1.15915 0.83106 0.82328 0.76136 0.95343 1.01243 1.15578 0.08408 0.21496 0.47427 1.16017 0.82980 0.92924 0.80083 0.75865 1.08996 0.93711 -0.00362 0.24478 0.28720 1.17412 0.81418 0.73744 0.36356 0.88065 0.84815 0.92297 0.04418 -0.01691 0.25290 1.17432 0.81412 0.77546 0.19529 0.91201 0.75686 0.88038 -0.03282 -0.01380 0.18214 1.17434 0.81401 0.76902 0.31331 0.91103 0.86133 0.82183 -0.09723 0.05897 0.24010 1.17413 0.81436 0.72346 0.71212 0.87709 0.95057 0.93130 0.14988 0.27379 0.18444 1.17449 0.81417 0.79426 0.21614 0.89524 0.87219 0.74024 0.02581 0.07749 0.14917 1.17452 0.81413 0.79622 0.21875 0.85651 0.90191 0.74322 0.08458 0.03825 0.15635 1.17414 0.81430 0.72468 0.72183 0.91203 0.91353 0.93370 0.20744 0.21049 0.20667 1.17415 0.81429 0.72477 0.71751 0.91631 0.91056 0.93169 0.21140 0.20121 0.20969 0.49576 0.17081 0.45692 0.14609 0.50897 0.25635 0.50897 0.25632 0.50195 0.22287 0.50718 0.24572 0.50281 0.22846 0.50729 0.24606 0.50632 0.24815 0.50420 0.23612 0.50641 0.24836 6.0129 -5.6731 -0.0074 8.2667 -64.5262 -91.5295 -81.6673 6.4088 -0.0044 0.0117 14.7148 -12.2885 -2.4263 6.4088 -0.0044 0.0117 30.0561 -18.3482 -0.0940 31.6858 -34.2608 -0.0266 -5.1744 4.8500 -0.0353 0.0069 -2202.5359 -1720.0346 -96.7456 138.9962 0.0293 8.9851 0.0041 0.1243 0.1599 -621.2658 -401.2052 -292.1716 0.1165 -0.0217 11.7820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10389999999995 AuxInfo=1/0/N:10,13,14,9,11,12,7,8,4,5,6,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.1,13.1/rA:25OO1O1NNN2C3C3C3CC3C3CCHHHHHHHHHHH/rB:;;;;s1;s4;s1s5s7;s6s7;s9;s2s4;s3s5;s11;s12;s4;s5;s10;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.516917 0.000000 2.812045 5.000661 0.000000 3.682742 2.337974 5.455148 0.000000 2.411714 2.695002 2.357917 3.264630 0.000000 1.483069 5.186094 4.276519 3.663602 3.653872 0.000000 2.278542 2.982005 4.378763 1.424197 2.532958 2.325243 0.000000 1.393885 3.123035 2.973186 2.589394 1.383251 2.337293 1.405843 0.000000 2.240809 4.412062 4.938485 2.506891 3.627970 1.352916 1.438874 2.262516 0.000000 3.686984 5.372168 6.434248 3.118553 5.068139 2.469484 2.642033 3.733673 1.504060 0.000000 4.564909 1.276907 5.711508 1.381976 3.357627 4.861820 2.536607 3.248670 3.825807 4.493686 0.000000 2.968456 3.852494 1.257335 4.675471 1.411558 4.423224 3.846522 2.515405 4.740103 6.233405 4.697235 0.000000 6.007749 2.448921 7.224104 2.453779 4.866694 6.117265 3.840826 4.737684 4.930820 5.224196 1.523127 6.176687 0.000000 4.464095 3.988889 2.459272 5.471438 2.439924 5.888885 4.958564 3.787687 6.049849 7.505467 5.107443 1.527131 6.437537 0.000000 4.310708 3.219260 6.361833 1.023084 4.248894 3.947168 2.067168 3.418139 2.627671 2.697465 2.052426 5.653678 2.526981 6.492444 0.000000 3.295861 1.720377 3.282933 2.922568 1.048270 4.348916 2.681753 2.018406 4.016255 5.323758 2.611726 2.140137 4.053057 2.566588 3.945637 0.000000 4.306785 5.431677 6.960540 3.164074 5.448238 3.205633 3.001353 4.191202 2.171227 1.106596 4.455981 6.670118 4.999507 7.863009 2.580016 5.586417 0.000000 4.306742 5.433737 6.960117 3.164664 5.448241 3.205469 3.001612 4.191228 2.171245 1.106600 4.457288 6.669832 5.000100 7.862447 2.579794 5.586521 1.796042 0.000000 3.976831 6.375598 6.788838 4.180259 5.750950 2.541667 3.508391 4.371832 2.140079 1.101646 5.561479 6.779968 6.325842 8.150804 3.799079 6.149856 1.783444 1.783430 0.000000 6.349334 3.173875 7.742791 2.776789 5.417591 6.313913 4.148580 5.159141 5.077289 5.181275 2.185145 6.746360 1.105495 7.078006 2.601337 4.673885 5.059134 4.728456 6.262498 0.000000 6.693664 2.543002 7.537782 3.362053 5.206917 6.980018 4.660605 5.349407 5.868923 6.279162 2.141547 6.394645 1.098875 6.393040 3.591117 4.262615 6.064117 6.068649 7.379438 1.789979 0.000000 6.346037 3.181990 7.748870 2.768240 5.423433 6.304844 4.142053 5.158493 5.065616 5.163305 2.185990 6.754608 1.105460 7.091444 2.584629 4.682603 4.710393 5.037857 6.244408 1.789875 1.790280 0.000000 4.888207 3.758139 3.178414 5.431259 2.734816 6.242663 5.092019 4.066180 6.268767 7.671028 4.920150 2.183370 6.151128 1.105507 6.441239 2.599924 8.078103 7.875553 8.380885 6.687557 6.020615 6.938090 0.000000 5.076540 5.087272 2.578728 6.516215 3.366865 6.549592 5.897660 4.633153 6.879578 8.365345 6.202739 2.148777 7.536121 1.099237 7.532214 3.639819 8.761846 8.762926 8.928734 8.170365 7.472017 8.182257 1.796439 0.000000 4.887621 3.739653 3.184768 5.420143 2.728188 6.241185 5.084504 4.061212 6.263950 7.665499 4.905156 2.184159 6.135858 1.105460 6.430805 2.587286 7.870628 8.070001 8.377049 6.909804 6.000004 6.691194 1.784420 1.796790 0.000000 0.7885803 0.5639315 0.3308855 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5206 LenP2D= 17519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.50D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -700.168420922708 -700.069614993096 0.098805929612 -700.399981614695 -0.330366621599 -700.452494163827 -0.052512549132 -700.478132336954 -0.025638173127 -700.484491073516 -0.006358736562 -700.485081800359 -0.000590726844 -700.485110951044 -0.000029150685 -700.485116451613 -0.000005500569 -700.485152943057 -0.000036491444 -700.485152759457 0.000000183599 -700.485153182487 -0.000000423030 -700.485153243417 -0.000000060930 -700.485153262470 -0.000000019053 -700.485153263638 -0.000000001168 -700.485153263796 -0.000000000158 -700.485153263783 0.000000000013 -700.485153263782 0.000000000001 -700.485153264 18 6.980080289819e+02 -3.439468992277e+03 1.140186686786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36564592e+00 -2.23195103e+00 -2.91338893e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009475935 -0.018397614 0.000003416 -0.062232222 -0.015753975 0.000048245 -0.030588592 0.066925614 -0.000026758 -0.004688914 0.001069766 0.000011491 -0.005908615 -0.010960440 -0.000025879 0.031144396 0.045010884 0.000004916 0.002580571 0.010645649 -0.000019734 -0.011021826 -0.010453203 -0.000015115 -0.018135336 -0.025048349 0.000008834 0.009528708 0.011177188 0.000000685 0.058962136 0.020659365 -0.000020005 0.033044820 -0.055657702 0.000089836 0.005465348 -0.017536539 0.000017882 -0.017973246 -0.010035481 0.000026873 0.001758464 -0.004642024 0.000010907 0.002340755 0.011722201 0.000025349 0.002674327 -0.002411498 0.003064339 0.002677426 -0.002404742 -0.003068815 -0.002924336 -0.001864966 -0.000003318 0.003068475 0.002978579 -0.003487502 -0.001488896 0.003473934 -0.000015915 0.003131521 0.003061750 0.003443418 0.002827017 -0.001790674 -0.002910761 0.002317273 0.002055916 -0.000024298 0.002916683 -0.001823639 0.002861909 0.066925614 0.017837975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -700.502252701935 -700.502449056020 -0.000196354086 -700.502444258609 0.000004797412 -700.502450679762 -0.000006421153 -700.502423668831 0.000027010931 -700.502423496912 0.000000171919 -700.502423844137 -0.000000347225 -700.502423857701 -0.000000013564 -700.502423892244 -0.000000034543 -700.502423892959 -0.000000000715 -700.502423893013 -0.000000000055 -700.502423893022 -0.000000000008 -700.502423893 12 6.974051721620e+02 -3.418147232848e+03 1.129763001054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 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 -18.843565 -18.771504 -18.737685 -14.079638 -14.048614 -14.040207 -10.040703 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H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13267 0.85886 0.98635 0.90840 1.08699 0.99811 1.24601 0.31048 0.20546 0.44246 1.13245 0.85930 0.96252 0.87269 1.04503 1.29420 1.05938 0.21303 0.46277 0.41480 1.13255 0.85915 0.97933 0.85426 1.28645 1.08885 0.99424 0.40356 0.23737 0.36804 1.15913 0.83116 0.82475 0.72616 0.98892 0.96759 1.16907 0.17695 0.06764 0.47473 1.15914 0.83105 0.82469 0.75405 0.96050 1.02215 1.14650 0.07116 0.20770 0.46568 1.16044 0.82953 0.94731 0.85341 0.70108 1.04966 0.94980 0.01624 0.23936 0.30282 1.17413 0.81418 0.73946 0.35086 0.88181 0.83710 0.93351 0.03576 -0.02532 0.25550 1.17435 0.81412 0.77871 0.17849 0.91150 0.76836 0.86114 -0.02404 -0.01215 0.17186 1.17436 0.81400 0.76943 0.34042 0.90863 0.87030 0.80559 -0.10059 0.04878 0.23719 1.17416 0.81436 0.72300 0.71934 0.86243 0.95224 0.92863 0.14404 0.27099 0.18783 1.17456 0.81420 0.79316 0.24242 0.87808 0.86352 0.73154 0.02045 0.08107 0.16152 1.17459 0.81418 0.79478 0.25066 0.83729 0.89850 0.72856 0.10039 0.03617 0.16609 1.17417 0.81432 0.72456 0.72770 0.90442 0.91031 0.93021 0.20282 0.20781 0.20058 1.17419 0.81430 0.72529 0.72323 0.92290 0.88957 0.92769 0.22166 0.18161 0.20807 0.49529 0.16807 0.45633 0.14352 0.50617 0.26006 0.50618 0.26009 0.50361 0.22057 0.50441 0.25172 0.50415 0.22069 0.50455 0.25254 0.50458 0.25380 0.50558 0.23370 0.50466 0.25401 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 O O O N N N C C C C C C C C H H H H H H H H H H H -0.175801 -0.316181 -0.203800 -0.386118 -0.442591 -0.049643 0.003014 0.377660 0.131893 -0.777019 0.239476 0.198794 -0.796907 -0.788504 0.336639 0.400148 0.233766 0.233739 0.275819 0.243866 0.275160 0.242910 0.241619 0.260724 0.241338 0.00000 2.79553081e+00 -2.26684891e+00 -6.85660076e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1055 -5.7618 -0.0174 9.1480 -68.7004 -92.7536 -81.9755 6.5830 0.0022 0.0276 12.4428 -11.6104 -0.8323 6.5830 0.0022 0.0276 56.5778 -27.6801 -0.2466 34.3183 -40.1508 -0.0853 -2.8004 2.1403 -0.1370 0.0150 -2310.0720 -1771.1199 -97.4517 135.3378 0.0832 -27.9203 0.0596 0.0212 0.2839 -640.4171 -407.0787 -299.6444 0.1289 -0.0662 1.0520 0 -700.5024239 7.197E-9 1.553E-4 9.2508913,-8.632064,-0.6188273,4.8943074,0.0016616,0.0205191 C01[X(C8H11N3O3)] 2.7955308 -2.2668489 -0.0068566 @ -0.000142694 0.000389929 -0.000014724 -0.000296866 -0.000090080 -0.000095127 -0.000064858 0.000270941 0.000006604 0.000241667 0.000512242 -0.000020690 0.000511846 0.000107247 -0.000083059 -0.000253418 -0.000231092 -0.000000433 -0.000036317 -0.000081626 -0.000007914 -0.000024572 -0.000619041 0.000026678 0.000126715 -0.000000509 0.000022663 0.000064210 -0.000032268 0.000000100 0.000007466 -0.000187423 0.000088358 -0.000069899 -0.000126505 -0.000010699 0.000141824 -0.000124693 -0.000002461 -0.000107167 -0.000197528 0.000010227 0.000011845 -0.000032768 -0.000013140 -0.000131880 0.000333976 0.000108614 0.000018488 -0.000022225 0.000026789 0.000019868 -0.000023195 -0.000026591 0.000020899 0.000008352 -0.000000794 -0.000040477 0.000061131 -0.000042651 -0.000000553 -0.000007934 0.000005196 -0.000028572 0.000072190 0.000028896 0.000033832 0.000026322 -0.000037573 -0.000040712 -0.000033318 -0.000000943 0.000039326 0.000027875 0.000032674 186.10389999999995 AuxInfo=1/0/N:10,13,14,9,11,12,7,8,4,5,6,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.1,13.1/rA:25OO1O1NNN2C3C3C3CC3C3CCHHHHHHHHHHH/rB:;;;;s1;s4;s1s5s7;s6s7;s9;s2s4;s3s5;s11;s12;s4;s5;s10;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000290707 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10389999999995 0 1 AuxInfo=1/0/N:10,13,14,9,11,12,7,8,4,5,6,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.1,13.1/rA:25OO1O1NNN2C3C3C3CC3C3CCHHHHHHHHHHH/rB:;;;;s1;s4;s1s5s7;s6s7;s9;s2s4;s3s5;s11;s12;s4;s5;s10;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20212.inp" -scrdir="/scratch/" chk=000290707-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 000290707 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000535 0.000160 0.021974 0.006557 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.782940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.4766795112 162 380 162 52 52 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 25 25 25 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 0 186.10389999999995 AuxInfo=1/0/N:10,13,14,9,11,12,7,8,4,5,6,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.1,13.1/rA:25OO1O1NNN2C3C3C3CC3C3CCHHHHHHHHHHH/rB:;;;;s1;s4;s1s5s7;s6s7;s9;s2s4;s3s5;s11;s12;s4;s5;s10;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.516917 0.000000 2.812044 5.000661 0.000000 3.682742 2.337974 5.455148 0.000000 2.411713 2.695002 2.357917 3.264631 0.000000 1.483069 5.186093 4.276518 3.663602 3.653871 0.000000 2.278542 2.982004 4.378763 1.424197 2.532958 2.325243 0.000000 1.393884 3.123035 2.973185 2.589394 1.383251 2.337293 1.405843 0.000000 2.240809 4.412062 4.938484 2.506890 3.627969 1.352916 1.438873 2.262515 0.000000 3.686984 5.372168 6.434248 3.118552 5.068139 2.469484 2.642034 3.733674 1.504061 0.000000 4.564908 1.276907 5.711508 1.381976 3.357627 4.861819 2.536606 3.248670 3.825806 4.493686 0.000000 2.968455 3.852494 1.257335 4.675471 1.411558 4.423224 3.846521 2.515405 4.740102 6.233405 4.697234 0.000000 6.007750 2.448921 7.224105 2.453779 4.866695 6.117266 3.840827 4.737685 4.930820 5.224197 1.523128 6.176687 0.000000 4.464095 3.988889 2.459271 5.471438 2.439923 5.888884 4.958563 3.787687 6.049848 7.505467 5.107442 1.527131 6.437537 0.000000 4.310707 3.219259 6.361832 1.023083 4.248894 3.947167 2.067168 3.418138 2.627670 2.697465 2.052426 5.653677 2.526981 6.492443 0.000000 3.295861 1.720377 3.282933 2.922568 1.048271 4.348916 2.681753 2.018406 4.016254 5.323759 2.611725 2.140137 4.053057 2.566587 3.945637 0.000000 4.306785 5.431677 6.960540 3.164074 5.448238 3.205633 3.001354 4.191202 2.171227 1.106595 4.455980 6.670118 4.999508 7.863008 2.580016 5.586417 0.000000 4.306743 5.433737 6.960117 3.164663 5.448242 3.205469 3.001612 4.191229 2.171245 1.106601 4.457288 6.669832 5.000100 7.862446 2.579794 5.586521 1.796041 0.000000 3.976831 6.375598 6.788838 4.180259 5.750950 2.541667 3.508392 4.371832 2.140079 1.101646 5.561479 6.779968 6.325843 8.150804 3.799079 6.149856 1.783445 1.783431 0.000000 6.349334 3.173874 7.742791 2.776789 5.417592 6.313912 4.148580 5.159141 5.077288 5.181275 2.185146 6.746359 1.105495 7.078005 2.601337 4.673884 5.059133 4.728456 6.262498 0.000000 6.693663 2.543002 7.537781 3.362053 5.206917 6.980017 4.660605 5.349407 5.868922 6.279162 2.141547 6.394644 1.098874 6.393040 3.591117 4.262614 6.064116 6.068649 7.379438 1.789978 0.000000 6.346036 3.181990 7.748870 2.768240 5.423433 6.304844 4.142053 5.158494 5.065615 5.163305 2.185990 6.754608 1.105459 7.091444 2.584629 4.682603 4.710392 5.037857 6.244408 1.789875 1.790281 0.000000 4.888207 3.758139 3.178413 5.431259 2.734815 6.242662 5.092018 4.066179 6.268766 7.671028 4.920150 2.183370 6.151128 1.105507 6.441239 2.599924 8.078103 7.875553 8.380884 6.687556 6.020614 6.938090 0.000000 5.076540 5.087272 2.578728 6.516215 3.366864 6.549591 5.897660 4.633153 6.879577 8.365346 6.202738 2.148778 7.536121 1.099237 7.532214 3.639818 8.761846 8.762926 8.928734 8.170364 7.472017 8.182256 1.796438 0.000000 4.887620 3.739653 3.184768 5.420143 2.728187 6.241184 5.084504 4.061212 6.263949 7.665499 4.905156 2.184159 6.135858 1.105460 6.430804 2.587286 7.870628 8.070001 8.377049 6.909803 6.000004 6.691195 1.784419 1.796789 0.000000 C8H11N3O3 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 0 186.10389999999995 AuxInfo=1/0/N:10,13,14,9,11,12,7,8,4,5,6,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.1,13.1/rA:25OO1O1NNN2C3C3C3CC3C3CCHHHHHHHHHHH/rB:;;;;s1;s4;s1s5s7;s6s7;s9;s2s4;s3s5;s11;s12;s4;s5;s10;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7885804 0.5639315 0.3308855 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= 5671 NPrTT= 29247 LenC2= 5206 LenP2D= 17519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.50D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -700.182419741160 -699.527089778097 0.655329963063 -700.103046154363 -0.575956376266 -700.407484298037 -0.304438143674 -700.465159505201 -0.057675207164 -700.497717833791 -0.032558328591 -700.501985339413 -0.004267505621 -700.502322229150 -0.000336889737 -700.502388112917 -0.000065883768 -700.502397036974 -0.000008924056 -700.502415378647 -0.000018341673 -700.502415341357 0.000000037290 -700.502415529164 -0.000000187808 -700.502415597767 -0.000000068602 -700.502415616813 -0.000000019046 -700.502415618196 -0.000000001383 -700.502415618301 -0.000000000105 -700.502415618320 -0.000000000019 -700.502415618326 -0.000000000007 -700.502415618 19 6.974051384801e+02 -3.418147222090e+03 1.129762988480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339001. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 3.39D+02 1.10D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 1.72D+02 2.69D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 5.08D-01 7.43D-02. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 3.93D-04 2.15D-03. 54 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 5.56D-08 2.66D-05. 11 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 5.05D-12 5.12D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 1.12D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 9.67D-15 Solved reduced A of dimension 367 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.254 -4.548 144.455 0.037 0.011 63.605 308.221 -2.396 285.216 0.134 -0.028 98.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1028.700S 2018-04-12T02:02:30.000+02:00 -18.84356 -18.77151 -18.73769 -14.07964 -14.04861 -14.04021 -10.04071 -10.01861 -10.00856 -9.97036 -9.96006 -9.93063 -9.92644 -9.89976 -1.03984 -0.98422 -0.95151 -0.89373 -0.86774 -0.80958 -0.73688 -0.69833 -0.68094 -0.67261 -0.60913 -0.57347 -0.55949 -0.52530 -0.49320 -0.48560 -0.44305 -0.44229 -0.42465 -0.42301 -0.40460 -0.40026 -0.38892 -0.38640 -0.38001 -0.37184 -0.36335 -0.35554 -0.34218 -0.33237 -0.32887 -0.30545 -0.27960 -0.26492 -0.24685 -0.24559 -0.20048 -0.19137 -0.07338 -0.05492 -0.01495 0.00095 0.01144 0.04293 0.07344 0.08247 0.09350 0.09620 0.11142 0.11359 0.12242 0.13002 0.14001 0.15387 0.15549 0.16481 0.16642 0.17767 0.18281 0.18689 0.20865 0.22080 0.22135 0.23525 0.23593 0.24910 0.24927 0.25959 0.26560 0.27037 0.27868 0.29200 0.29354 0.30323 0.33316 0.33833 0.33851 0.35708 0.36675 0.39406 0.40006 0.41593 0.42760 0.44463 0.44487 0.46080 0.47166 0.48554 0.51285 0.52126 0.54495 0.55661 0.56451 0.57681 0.59189 0.59518 0.64506 0.66260 0.69437 0.71628 0.72860 0.74894 0.77007 0.78516 0.80281 0.81170 0.82785 0.85071 0.88478 0.90588 0.92315 0.93827 0.98066 1.01171 1.02151 1.02546 1.04020 1.05524 1.07554 1.08274 1.10260 1.10772 1.12821 1.18347 1.21184 1.23574 1.26107 1.32040 1.36140 1.38685 1.44680 1.63200 1.66107 1.74904 22.31724 22.37810 22.41669 22.53735 22.58393 22.60667 22.61680 22.69419 31.44862 31.47399 31.51227 41.48937 41.51305 41.54392 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 O O O N N N C C C C C C C C H H H H H H H H H H H -0.175804 -0.316124 -0.203824 -0.386075 -0.442582 -0.049655 0.002967 0.377720 0.131908 -0.777006 0.239339 0.198821 -0.796885 -0.788517 0.336631 0.400151 0.233761 0.233734 0.275817 0.243865 0.275159 0.242909 0.241622 0.260729 0.241340 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 O O O N N N C C C C C C C C -0.175804 -0.316124 -0.203824 -0.049445 -0.042431 -0.049655 0.002967 0.377720 0.131908 -0.033694 0.239339 0.198821 -0.034952 -0.044825 0.00000 2.95165025e+00 2.05960572e+00 6.85687438e-03 1.69253630e+02 -4.54766236e+00 1.44454617e+02 3.68869252e-02 1.09671895e-02 6.36049891e+01 -106.8288 -44.9082 -23.5602 -7.4693 -0.0011 -0.0008 -0.0005 1.6276 8.5113 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 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 -106.8222 -44.8943 -23.4702 75.4613 80.6399 107.4156 107.5252 158.6695 169.2215 191.5353 230.5493 255.2995 326.5640 334.3536 362.1042 366.0677 459.7346 538.7957 570.5125 571.7617 578.8157 589.0068 621.6705 649.1589 694.6971 764.4316 766.0364 834.8181 902.6617 925.5973 976.7733 982.9983 986.9983 999.7065 1032.6354 1035.3445 1045.4184 1059.5630 1131.1213 1226.2674 1267.8584 1343.7481 1380.3905 1382.7784 1399.9912 1420.0461 1435.2267 1448.2062 1453.1781 1464.9413 1467.9398 1473.7014 1485.3076 1501.4375 1535.3961 1616.6392 1640.4948 1659.0992 2978.0720 2991.7887 2992.5704 3055.7340 3075.7288 3077.4963 3098.3252 3107.5257 3138.4215 3139.9041 3522.7075 1.0579 1.0468 5.8480 3.3745 6.4732 4.5410 3.6170 1.0999 3.6327 3.8244 6.9680 4.9842 3.5271 4.9108 4.0949 6.9862 5.4266 4.1134 3.5690 3.2768 4.2297 5.5613 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