Gaussian 09 GINC-KIMIK2080 CBGUSER 000272434 EM64L-G09RevD.01 14-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 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,11,7,12,8,9,6,5,10,3,4,1,2/E:(1,2)(6,7)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;s3;s5;s5;s3;s3;s4s6;s7;s10s11;s8;s9s13;s6;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16878.inp" -scrdir="/scratch/" chk=000272434.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 4 4 5 8 9 10 6 7 10 15 11 16 13 17 14 18 12 12 19 20 14 21 22 1.2191 1.2194 1.4229 1.4171 1.4169 1.4889 1.4077 1.4137 1.3983 1.0963 1.3937 1.0919 1.3846 1.0736 1.3845 1.0747 1.3989 1.3989 1.0924 1.0945 1.434 1.0727 1.0728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 1 1 2 3 3 6 5 5 10 5 5 11 3 3 13 3 3 14 4 4 6 7 7 12 10 10 11 8 8 14 9 9 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 2 10 10 6 7 7 10 15 15 11 16 16 13 17 17 14 18 18 6 12 12 12 19 19 11 20 20 14 21 21 13 22 22 125.936 125.9864 108.0776 125.0576 117.4229 117.5195 120.0404 120.3189 119.6407 118.7688 121.5862 119.6449 120.1737 120.2302 119.5961 107.8695 122.4712 129.6593 107.8717 122.4692 129.6591 118.6862 119.1781 122.1357 120.785 119.6823 119.5327 118.496 120.3092 121.1948 108.0861 126.6935 125.2204 108.0952 126.6513 125.2535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 5 5 9 9 5 5 8 8 1 1 2 2 3 3 7 7 3 3 6 6 5 5 15 15 5 5 16 16 3 3 17 17 3 3 18 18 4 4 6 6 7 7 19 19 8 8 21 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 14 14 14 14 6 7 6 7 13 17 13 17 14 18 14 18 6 12 6 12 10 15 10 15 11 16 11 16 4 12 4 12 12 19 12 19 14 21 14 21 13 22 13 22 11 20 11 20 10 20 10 20 9 22 9 22 179.9994 0.004 -0.0489 179.9557 179.9743 -0.0485 0.0154 179.9926 -179.9586 0.0428 0.0002 -179.9983 179.9872 -0.0131 -0.015 179.9847 -179.9949 0.0049 0.0006 -179.9996 179.9943 -0.0068 -0.0012 179.9978 180.0 0.0003 0.0002 -179.9995 0.001 -179.9998 -179.998 0.0012 -0.0246 179.991 -179.9996 0.016 -0.0152 -179.9984 179.9831 0.0 179.9998 0.0001 -0.0005 179.9998 -0.0001 179.9996 -179.9993 0.0004 0.025 -179.9916 -179.9903 -0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4644 LenP2D= 16215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.20D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00516 0.01389 0.01446 0.01635 0.01642 0.01778 0.01783 0.01924 0.01956 0.01966 0.01997 0.02033 0.02048 0.02096 0.02097 0.02103 0.02119 0.02141 0.09498 0.14885 0.15822 0.16000 0.16000 0.16000 0.16006 0.16016 0.16032 0.18145 0.21978 0.22001 0.23037 0.23406 0.24689 0.24996 0.25011 0.25034 0.25218 0.32240 0.34147 0.34292 0.34533 0.34618 0.36689 0.36848 0.36887 0.37461 0.38250 0.40192 0.41197 0.41550 0.41782 0.42511 0.44641 0.45450 0.45541 0.45902 0.48347 0.50111 0.62162 0.95696 RFO step: Lambda=-1.53517645D-06. 1 2 0.00058638 0.00000032 0.00000035 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.43736 2.43996 2.69197 2.66702 2.66699 2.81304 2.67658 2.68808 2.65880 2.06224 2.66308 2.06460 2.63104 2.05096 2.63043 2.05128 2.66384 2.66325 2.06811 2.06345 2.72856 2.05648 2.05635 2.19952 2.19770 1.88596 2.16486 2.05726 2.06106 2.10117 2.11012 2.07190 2.07714 2.14585 2.06020 2.10807 2.10284 2.07227 1.89189 2.13312 2.25818 1.89202 2.13241 2.25876 2.05844 2.07473 2.15001 2.11428 2.07909 2.08982 2.04497 2.09746 2.14076 1.87734 2.18991 2.21593 1.87757 2.18931 2.21631 3.14055 -0.00103 -0.00089 3.14071 3.14135 -0.00001 -0.00036 3.14146 3.14138 -0.00017 -0.00009 3.14154 -3.14151 0.00026 -0.00019 3.14158 -3.14157 -0.00007 0.00002 3.14151 3.14158 -0.00009 0.00000 3.14151 -3.14145 -0.00004 0.00024 -3.14154 0.00001 3.14157 -3.14151 0.00006 0.00066 -3.14138 -3.14118 -0.00005 0.00049 -3.14154 -3.14114 0.00001 3.14145 -0.00015 0.00004 -3.14156 -0.00003 3.14158 3.14159 0.00001 -0.00072 3.14132 3.14134 0.00019 0.00023 0.00027 0.00010 -0.00007 -0.00004 -0.00005 0.00002 0.00023 0.00022 -0.00007 0.00034 0.00002 0.00008 0.00028 0.00007 0.00025 0.00025 0.00008 0.00002 0.00005 0.00024 0.00033 0.00032 -0.00010 -0.00001 0.00010 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00015 -0.00011 -0.00004 -0.00005 -0.00002 0.00007 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00003 0.00012 -0.00015 -0.00002 0.00007 -0.00006 0.00009 -0.00004 -0.00005 -0.00004 0.00003 0.00001 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00002 -0.00001 0.00012 0.00012 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00006 -0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 -0.00004 0.00010 0.00001 -0.00002 0.00001 -0.00007 0.00002 0.00005 -0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00020 -0.00020 0.00021 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00001 0.00000 0.00026 0.00030 0.00017 -0.00018 -0.00010 -0.00059 -0.00004 0.00046 0.00041 -0.00017 0.00063 0.00005 0.00014 0.00066 0.00012 0.00058 0.00050 0.00011 0.00004 0.00015 0.00055 0.00076 0.00075 -0.00033 0.00000 0.00032 -0.00013 0.00017 -0.00005 -0.00002 0.00008 -0.00007 0.00055 -0.00049 -0.00006 -0.00018 -0.00016 0.00034 -0.00009 -0.00012 0.00020 -0.00009 -0.00010 0.00020 0.00017 0.00049 -0.00066 -0.00003 0.00037 -0.00034 0.00039 -0.00018 -0.00021 -0.00006 0.00008 -0.00002 -0.00008 0.00011 -0.00003 0.00000 -0.00005 -0.00022 -0.00027 0.00076 -0.00019 0.00094 -0.00001 0.00046 -0.00009 0.00028 -0.00027 0.00037 0.00012 -0.00012 -0.00037 -0.00008 -0.00007 -0.00003 -0.00002 -0.00001 -0.00001 -0.00005 -0.00006 -0.00015 0.00011 -0.00016 0.00010 0.00007 0.00002 0.00007 0.00003 -0.00175 -0.00064 -0.00071 0.00040 -0.00135 -0.00030 -0.00074 0.00030 0.00016 0.00019 -0.00010 -0.00008 0.00001 -0.00002 0.00005 0.00003 0.00193 0.00086 0.00079 -0.00027 0.00038 0.00042 0.00018 -0.00020 -0.00012 -0.00062 -0.00003 0.00047 0.00039 -0.00017 0.00064 0.00005 0.00015 0.00067 0.00014 0.00059 0.00049 0.00011 0.00004 0.00015 0.00056 0.00077 0.00076 -0.00032 0.00002 0.00030 -0.00010 0.00016 -0.00006 0.00000 0.00010 -0.00009 0.00051 -0.00042 -0.00009 -0.00015 -0.00014 0.00030 -0.00006 -0.00013 0.00019 -0.00007 -0.00011 0.00018 0.00012 0.00045 -0.00056 -0.00002 0.00035 -0.00033 0.00032 -0.00016 -0.00016 -0.00008 0.00005 0.00003 -0.00009 0.00008 0.00001 0.00000 -0.00005 -0.00021 -0.00026 0.00078 -0.00019 0.00096 -0.00001 0.00047 -0.00010 0.00029 -0.00028 0.00017 -0.00008 0.00009 -0.00016 -0.00008 -0.00007 -0.00003 -0.00002 -0.00001 -0.00001 -0.00006 -0.00006 -0.00015 0.00011 -0.00016 0.00010 0.00007 0.00002 0.00007 0.00003 -0.00179 -0.00065 -0.00073 0.00041 -0.00137 -0.00031 -0.00075 0.00031 0.00017 0.00019 -0.00010 -0.00008 0.00001 -0.00002 0.00005 0.00003 0.00196 0.00088 0.00080 -0.00028 2.43774 2.44038 2.69214 2.66682 2.66688 2.81242 2.67655 2.68854 2.65919 2.06207 2.66373 2.06465 2.63118 2.05163 2.63057 2.05186 2.66433 2.66337 2.06815 2.06360 2.72913 2.05725 2.05711 2.19920 2.19772 1.88626 2.16476 2.05742 2.06101 2.10117 2.11021 2.07181 2.07765 2.14542 2.06011 2.10792 2.10270 2.07257 1.89182 2.13299 2.25837 1.89195 2.13229 2.25894 2.05856 2.07518 2.14945 2.11426 2.07944 2.08948 2.04529 2.09729 2.14060 1.87727 2.18996 2.21596 1.87747 2.18939 2.21632 3.14056 -0.00108 -0.00111 3.14044 -3.14106 -0.00020 0.00059 3.14145 -3.14134 -0.00027 0.00019 3.14126 -3.14134 0.00018 -0.00010 3.14141 3.14154 -0.00014 -0.00001 3.14149 3.14158 -0.00010 -0.00006 3.14145 3.14158 0.00007 0.00007 -3.14144 0.00007 -3.14159 -3.14144 0.00009 -0.00112 3.14115 3.14127 0.00036 -0.00088 3.14133 3.14129 0.00031 -3.14157 0.00004 -0.00006 3.14155 -0.00002 3.14157 -3.14154 0.00004 0.00124 -3.14098 -3.14104 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000095 0.003222 0.000586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.294919e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 4 4 5 8 9 10 6 7 10 15 11 16 13 17 14 18 12 12 19 20 14 21 22 1.2898 1.2912 1.4245 1.4113 1.4113 1.4886 1.4164 1.4225 1.407 1.0913 1.4092 1.0925 1.3923 1.0853 1.392 1.0855 1.4096 1.4093 1.0944 1.0919 1.4439 1.0882 1.0882 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003 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 5 5 8 1 1 2 3 3 6 5 5 10 5 5 11 3 3 13 3 3 14 4 4 6 7 7 12 10 10 11 8 8 14 9 9 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 2 10 10 6 7 7 10 15 15 11 16 16 13 17 17 14 18 18 6 12 12 12 19 19 11 20 20 14 21 21 13 22 22 126.0235 125.9191 108.0574 124.0375 117.8722 118.0903 120.3881 120.9008 118.7111 119.0114 122.9481 118.0405 120.7836 120.4841 118.7323 108.3972 122.2186 129.3842 108.4048 122.1778 129.4174 117.9402 118.8733 123.1865 121.1393 119.123 119.7377 117.1682 120.1753 122.6565 107.5639 125.4727 126.9634 107.5767 125.4381 126.9852 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 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 8 8 9 9 5 5 9 9 5 5 8 8 1 1 2 2 3 3 7 7 3 3 6 6 5 5 15 15 5 5 16 16 3 3 17 17 3 3 18 18 4 4 6 6 7 7 19 19 8 8 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 14 14 14 6 7 6 7 13 17 13 17 14 18 14 18 6 12 6 12 10 15 10 15 11 16 11 16 4 12 4 12 12 19 12 19 14 21 14 21 13 22 13 22 11 20 11 20 10 20 10 20 9 22 9 179.9405 -0.0591 -0.0511 179.9492 -180.0138 -0.0005 -0.0209 179.9924 -180.0123 -0.01 -0.0052 179.9971 -179.9952 0.0148 -0.0109 179.9991 180.0015 -0.0043 0.0011 179.9954 179.9995 -0.005 -0.0001 179.9954 180.008 -0.0024 0.0135 -179.9969 0.0003 -180.0011 -179.9952 0.0034 0.038 180.0119 180.0234 -0.0026 0.0283 180.003 180.0257 0.0004 -180.008 -0.0088 0.0026 180.0017 -0.0015 179.9994 -180.0001 0.0008 -0.0412 -180.0153 -180.0146 -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 0 180.11919999999992 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13260 0.85893 0.98276 0.90645 0.99129 1.31503 1.04286 0.20269 0.39325 0.35196 1.13260 0.85893 0.98222 0.90640 1.35600 0.94948 1.04499 0.41889 0.17868 0.35361 1.15920 0.83103 0.82968 0.72522 0.97831 0.98783 1.11973 0.08341 0.10813 0.41494 1.15950 0.83051 0.90145 0.56172 1.00565 0.99445 0.98166 0.13041 0.10793 0.29252 1.17436 0.81409 0.76902 0.27275 0.83923 0.94260 0.80770 -0.12337 -0.25926 0.19673 1.17427 0.81399 0.74573 0.59135 0.90938 0.96209 0.77974 0.12978 0.17563 0.22361 1.17432 0.81406 0.75265 0.54280 0.94936 0.91508 0.77224 0.11414 0.10145 0.23723 1.17432 0.81430 0.75865 0.43809 0.82012 0.93497 0.85654 -0.00554 0.11399 0.26373 1.17433 0.81430 0.75921 0.44106 0.94252 0.81405 0.85389 0.02717 0.07951 0.25966 1.17437 0.81385 0.76744 0.37113 0.85541 0.88849 0.84140 -0.12949 -0.16686 0.22706 1.17438 0.81409 0.75498 0.53446 0.91831 0.95250 0.75241 -0.06422 0.12054 0.23539 1.17434 0.81406 0.75303 0.55943 0.96710 0.90731 0.75898 0.16114 0.07929 0.21734 1.17434 0.81423 0.75168 0.52360 0.94841 0.89060 0.79803 0.14814 -0.00088 0.25915 1.17434 0.81423 0.75145 0.52543 0.91067 0.92847 0.79822 0.04796 0.09867 0.25866 0.50571 0.21287 0.51639 0.24488 0.52053 0.23607 0.51929 0.23104 0.51499 0.24323 0.50635 0.20667 0.51958 0.22492 0.51936 0.22448 -3.1994 3.1953 0.0003 4.5217 -90.7607 -73.0630 -84.6924 7.3837 0.0018 0.0047 -7.9220 9.7757 -1.8537 7.3837 0.0018 0.0047 -85.9794 24.3427 0.0388 -16.6437 27.3450 0.0223 18.3763 -5.0938 0.0069 -0.0160 -3382.2476 -813.8947 -88.6481 87.1956 0.0989 47.1508 -0.0270 0.0084 -0.0617 -667.2113 -592.6867 -177.0771 0.0360 0.0164 -21.2997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,7,12,8,9,6,5,10,3,4,1,2/E:(1,2)(6,7)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;s3;s5;s5;s3;s3;s4s6;s7;s10s11;s8;s9s13;s6;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279255 0.000000 6.082588 5.059159 0.000000 1.289794 1.291172 4.946512 0.000000 4.813499 4.173973 1.424527 3.783306 0.000000 3.639553 2.757757 2.465102 2.481567 1.416385 0.000000 5.013155 5.001892 2.476686 4.270663 1.422470 2.442402 0.000000 7.336904 6.456780 1.411324 6.263710 2.527033 3.796311 2.986113 0.000000 6.526695 5.034602 1.411312 5.278113 2.525849 2.969996 3.805827 2.284391 0.000000 2.382159 2.386017 3.741212 1.488597 2.432836 1.406975 2.782143 4.958802 4.375749 0.000000 4.181295 4.791487 3.766543 3.771470 2.461969 2.824314 1.409244 4.394967 4.986394 2.405733 0.000000 2.773860 3.653292 4.290618 2.495904 2.866097 2.477478 2.454850 5.244158 5.246769 1.409645 1.409333 0.000000 8.349315 7.166495 2.273892 7.187888 3.653096 4.716187 4.340957 1.392284 2.288289 6.015103 5.742842 6.486516 0.000000 7.912514 6.405183 2.273732 6.668785 3.652383 4.325121 4.728755 2.288358 1.391964 5.721793 6.040256 6.487629 1.443893 0.000000 3.922937 2.370442 2.748405 2.641015 2.208707 1.091289 3.454524 4.159613 2.694009 2.148040 3.914052 3.440444 4.796965 4.081715 0.000000 6.078000 6.074634 2.722804 5.363021 2.189487 3.439359 1.092538 2.671788 4.134001 3.874441 2.158677 3.431762 4.060245 4.772221 4.376734 0.000000 7.557054 6.987464 2.191587 6.604241 2.837411 4.238353 2.744710 1.085321 3.316628 5.190517 4.099292 5.180741 2.243654 3.352869 4.818107 2.059733 0.000000 5.996528 4.249541 2.191296 4.711453 2.834825 2.726887 4.243532 3.316594 1.085489 4.085486 5.219222 5.184958 3.353062 2.243806 2.074833 4.792581 4.299528 0.000000 4.853078 5.769700 4.639075 4.661952 3.445635 3.918588 2.164460 5.035603 5.938552 3.405541 1.094399 2.171188 6.422281 6.892472 5.008451 2.467077 4.526637 6.255650 0.000000 2.439132 3.983062 5.382135 2.701345 3.957623 3.456297 3.457729 6.319983 6.310525 2.174120 2.199844 1.091931 7.575371 7.570159 4.318917 4.348397 6.202066 6.183142 2.541584 0.000000 9.406572 8.254736 3.324108 8.260546 4.658709 5.783131 5.184471 2.209353 3.341857 7.056031 6.593299 7.443704 1.088242 2.271291 5.885167 4.728250 2.712876 4.381290 7.170740 8.524112 0.000000 8.656576 6.959741 3.323740 7.383686 4.657437 5.167303 5.795020 3.341986 2.208662 6.574254 7.081661 7.445306 2.271440 1.088171 4.746089 5.860368 4.381156 2.712583 7.959403 8.515026 2.752911 0.000000 1.5859481 0.3885836 0.3121112 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4635 LenP2D= 16151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.54D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.546615397854 -644.655631355661 -0.109015957806 -644.839840621722 -0.184209266061 -644.869284228372 -0.029443606650 -644.874900732360 -0.005616503988 -644.882726976338 -0.007826243977 -644.887977208793 -0.005250232455 -644.888139054785 -0.000161845992 -644.888161012731 -0.000021957946 -644.888162879886 -0.000001867155 -644.888179340801 -0.000016460915 -644.888179413466 -0.000000072665 -644.888179403371 0.000000010094 -644.888179443898 -0.000000040526 -644.888179475723 -0.000000031825 -644.888179477198 -0.000000001475 -644.888179477246 -0.000000000048 -644.888179477255 -0.000000000009 -644.888179477 18 6.426263860985e+02 -3.121077527773e+03 1.024936450403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25873484e+00 1.25712175e+00 1.30323238e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.088225804 0.037736722 -0.000027884 -0.023579330 -0.093851976 0.000020139 -0.004010582 -0.001608919 -0.000038826 -0.054976075 0.047192140 0.000008329 -0.009098658 -0.002190574 0.000016080 -0.002340778 -0.009620140 0.000000073 -0.009202205 0.001666609 0.000002285 0.007257668 -0.008952087 0.000037105 0.000278288 0.010902418 -0.000003898 -0.006224136 0.003892309 -0.000002202 0.003415661 0.008548720 -0.000000428 0.014760230 0.004680136 -0.000001704 0.001644849 -0.001406417 -0.000046351 0.000472364 0.001970204 0.000044201 0.002983250 0.003260567 0.000002390 0.000401362 0.000656404 -0.000000993 0.000657658 0.008566914 0.000005167 0.005448033 -0.005671541 -0.000008973 -0.000027639 0.001305089 -0.000000048 -0.000704295 -0.001718975 -0.000000420 -0.010624240 0.005394996 0.000000763 -0.004757229 -0.010752597 -0.000004807 0.093851976 0.019537600 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.901800571392 -644.901909274305 -0.000108702913 -644.901895435523 0.000013838782 -644.901909899286 -0.000014463763 -644.901912943859 -0.000003044573 -644.901913359679 -0.000000415821 -644.901913419782 -0.000000060103 -644.901913422285 -0.000000002503 -644.901913422471 -0.000000000186 -644.901913422483 -0.000000000013 -644.901913422485 -0.000000000002 -644.901913422 11 6.419492454156e+02 -3.104752200999e+03 1.017260291565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 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 -18.807219 -18.807112 -14.217690 -14.078285 -9.992163 -9.986163 -9.946749 -9.946316 -9.944978 -9.942857 -9.939197 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0.811646 0.833313 0.847056 0.861727 0.905006 0.910008 0.933152 0.969482 0.985458 0.992844 1.031180 1.059036 1.077617 1.093706 1.159229 1.191700 1.215053 1.305704 1.326074 1.361444 1.436069 1.448663 1.494436 1.544340 1.738685 22.231457 22.372117 22.459918 22.524499 22.541201 22.611913 22.614191 22.675457 22.728713 22.742217 31.335681 31.482983 41.441851 41.546919 29.116686 29.116876 22.046827 22.045427 15.956549 15.954073 15.952626 15.954462 15.955274 15.954284 15.956324 15.956293 15.956190 15.955890 2.499394 2.820060 1.854084 1.584361 1.729949 1.702698 1.755337 1.660536 1.957598 1.635053 1.639283 1.549684 1.960597 1.365782 1.494866 1.707614 1.699922 1.930036 1.949997 1.345961 1.420834 1.167012 1.390588 1.457161 1.363375 1.114230 1.426551 1.412174 1.280790 2.202038 1.404328 2.386965 2.590823 1.433573 1.203587 2.441339 1.448589 1.733057 1.755205 1.453567 2.302114 1.857642 1.934243 1.342576 1.960697 1.720498 1.386644 1.478423 1.319821 1.718264 1.559658 1.931359 1.766862 2.305723 1.456857 1.538723 1.621704 1.282989 1.875621 1.535488 1.293183 1.466744 1.364184 2.013061 1.109592 1.357896 1.828806 1.392755 1.598845 1.574335 1.411655 1.478396 1.846832 1.517694 2.378126 1.908798 2.282337 1.790070 1.930721 2.534961 1.544144 2.211394 1.509538 1.537454 1.999628 2.298250 2.019383 2.668326 2.246753 2.944712 2.181966 2.085195 2.705956 2.964474 2.798951 2.249250 2.043640 2.727338 2.605992 2.603100 2.214131 2.301774 2.395917 2.469546 2.572044 2.497307 2.729750 2.899280 2.798815 2.909054 2.931028 2.680344 2.801808 2.686097 3.029683 2.980794 2.816496 2.672976 2.677890 2.796820 2.827826 2.742698 3.973534 3.334855 2.898109 3.674653 4.775531 5.352508 57.409328 57.403683 57.400877 57.407156 57.407648 57.395522 57.400206 57.399275 57.386661 57.384158 80.066724 80.071745 105.851735 105.838533 6.419492454155D+02 PT851S 2018-03-14T15:07:03.000+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 O O N N C C C C C C C C C C H H H H H H H H -0.177816 -0.181790 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13276 0.85882 0.99199 0.93028 0.94280 1.30614 1.03612 0.21853 0.41423 0.36858 1.13276 0.85882 0.99139 0.93070 1.34606 0.90079 1.03919 0.43743 0.19760 0.37093 1.15919 0.83104 0.83023 0.71877 0.97871 0.99198 1.11975 0.08236 0.10261 0.41303 1.15967 0.83046 0.89535 0.64807 0.97866 0.96862 0.95904 0.12200 0.10407 0.31223 1.17437 0.81411 0.76795 0.28642 0.83699 0.93847 0.80556 -0.12332 -0.25309 0.19791 1.17428 0.81400 0.74665 0.59594 0.90254 0.96495 0.77582 0.12287 0.17554 0.22408 1.17435 0.81408 0.75265 0.55383 0.94375 0.91211 0.76710 0.11445 0.09762 0.24009 1.17433 0.81431 0.75822 0.43976 0.81981 0.93040 0.85604 -0.00534 0.11246 0.26463 1.17434 0.81431 0.75895 0.44274 0.94028 0.81211 0.85297 0.02531 0.07885 0.26001 1.17440 0.81389 0.76758 0.37837 0.85031 0.88017 0.83970 -0.14626 -0.17514 0.22621 1.17440 0.81410 0.75524 0.54250 0.91038 0.94979 0.74886 -0.06371 0.12001 0.23810 1.17436 0.81407 0.75433 0.56599 0.96709 0.89982 0.75406 0.15714 0.08348 0.21707 1.17437 0.81425 0.75055 0.53461 0.94050 0.88522 0.79627 0.14507 0.00008 0.26035 1.17437 0.81425 0.75028 0.53646 0.90334 0.92282 0.79646 0.04843 0.09644 0.25982 0.50650 0.20679 0.51577 0.24560 0.51555 0.24615 0.51463 0.23947 0.51381 0.24526 0.50612 0.20291 0.51260 0.23928 0.51245 0.23849 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 O O N N C C C C C C C C C C H H H H H H H H -0.200250 -0.205679 -0.227676 0.021834 0.554630 -0.496673 -0.370038 -0.164624 -0.159866 0.390763 -0.189678 -0.387415 -0.301281 -0.302675 0.286709 0.238635 0.238306 0.245905 0.240928 0.290965 0.248121 0.249057 0.00000 -1.37063338e+00 1.36721011e+00 -1.91159953e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4838 3.4751 -0.0005 4.9207 -91.9666 -73.0961 -85.1387 8.1369 -0.0023 0.0057 -8.5662 10.3043 -1.7382 8.1369 -0.0023 0.0057 -90.3748 26.1317 0.0363 -17.9643 31.2137 0.0169 17.8741 -4.6759 0.0023 -0.0167 -3448.3987 -827.9527 -89.3956 94.4679 -0.0733 50.4271 -0.0158 -0.0274 -0.0511 -679.1964 -604.2817 -180.8855 0.0404 -0.0032 -21.2232 0 -644.9019134 4.097E-9 1.45E-4 -6.3687248,7.6610238,-1.2922991,6.0495901,-0.0017401,0.0042262 C01 [X(C10H8N2O2)] -1.3706334 1.3672101 -0.0001912 @ 0.000215246 0.000077069 -0.000012487 -0.000085038 -0.000259830 -0.000012591 -0.000216313 -0.000113995 0.000016040 -0.000179736 0.000199657 0.000042253 -0.000052743 -0.000219980 0.000005051 -0.000145923 0.000048415 0.000003733 -0.000227890 0.000141777 -0.000001764 0.000122497 -0.000221797 -0.000061704 -0.000073014 0.000208952 0.000034917 0.000393793 -0.000356074 -0.000027355 0.000217245 0.000176554 0.000004201 -0.000102600 0.000169383 0.000003529 0.000168799 0.000109132 0.000077318 0.000199653 0.000016307 -0.000070905 -0.000030124 0.000073738 0.000000348 -0.000037506 -0.000019569 -0.000002261 0.000042340 0.000280924 -0.000002742 0.000182684 -0.000164842 0.000003308 0.000066639 0.000004239 -0.000000271 0.000051592 0.000016816 -0.000001272 -0.000317647 0.000091119 0.000008841 -0.000191955 -0.000257995 -0.000006188 180.11919999999992 AuxInfo=1/0/N:13,14,11,7,12,8,9,6,5,10,3,4,1,2/E:(1,2)(6,7)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;s3;s5;s5;s3;s3;s4s6;s7;s10s11;s8;s9s13;s6;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000272434 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,11,7,12,8,9,6,5,10,3,4,1,2/E:(1,2)(6,7)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;s3;s5;s5;s3;s3;s4s6;s7;s10s11;s8;s9s13;s6;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23839.inp" -scrdir="/scratch/" chk=000272434-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000393 0.000145 0.002266 0.000859 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.524573e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.6407974687 156 368 156 49 49 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 22 22 22 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 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,7,12,8,9,6,5,10,3,4,1,2/E:(1,2)(6,7)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;s3;s5;s5;s3;s3;s4s6;s7;s10s11;s8;s9s13;s6;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279254 0.000000 6.082587 5.059159 0.000000 1.289795 1.291172 4.946512 0.000000 4.813498 4.173973 1.424527 3.783306 0.000000 3.639553 2.757757 2.465102 2.481567 1.416384 0.000000 5.013154 5.001891 2.476686 4.270663 1.422471 2.442402 0.000000 7.336904 6.456780 1.411324 6.263710 2.527033 3.796311 2.986113 0.000000 6.526695 5.034602 1.411312 5.278112 2.525849 2.969995 3.805827 2.284390 0.000000 2.382158 2.386016 3.741212 1.488597 2.432836 1.406975 2.782143 4.958802 4.375749 0.000000 4.181294 4.791486 3.766543 3.771470 2.461969 2.824314 1.409243 4.394967 4.986393 2.405732 0.000000 2.773859 3.653292 4.290618 2.495904 2.866097 2.477478 2.454849 5.244158 5.246769 1.409645 1.409333 0.000000 8.349315 7.166495 2.273892 7.187888 3.653096 4.716187 4.340958 1.392284 2.288289 6.015103 5.742842 6.486516 0.000000 7.912514 6.405183 2.273732 6.668785 3.652383 4.325120 4.728755 2.288357 1.391963 5.721792 6.040256 6.487628 1.443893 0.000000 3.922936 2.370442 2.748405 2.641014 2.208707 1.091288 3.454524 4.159613 2.694009 2.148039 3.914051 3.440443 4.796966 4.081715 0.000000 6.078000 6.074634 2.722804 5.363020 2.189487 3.439358 1.092538 2.671789 4.134000 3.874440 2.158676 3.431761 4.060245 4.772222 4.376733 0.000000 7.557053 6.987464 2.191587 6.604241 2.837412 4.238353 2.744711 1.085321 3.316627 5.190516 4.099292 5.180741 2.243654 3.352870 4.818107 2.059733 0.000000 5.996528 4.249542 2.191296 4.711453 2.834824 2.726886 4.243532 3.316593 1.085489 4.085486 5.219222 5.184958 3.353062 2.243805 2.074834 4.792580 4.299528 0.000000 4.853077 5.769700 4.639074 4.661953 3.445635 3.918588 2.164459 5.035602 5.938552 3.405541 1.094399 2.171188 6.422281 6.892471 5.008451 2.467076 4.526636 6.255649 0.000000 2.439131 3.983062 5.382134 2.701346 3.957622 3.456297 3.457729 6.319983 6.310524 2.174119 2.199843 1.091930 7.575370 7.570159 4.318916 4.348396 6.202065 6.183141 2.541584 0.000000 9.406572 8.254736 3.324108 8.260546 4.658709 5.783131 5.184472 2.209353 3.341857 7.056031 6.593298 7.443704 1.088242 2.271291 5.885167 4.728251 2.712876 4.381289 7.170740 8.524112 0.000000 8.656576 6.959741 3.323740 7.383685 4.657437 5.167302 5.795020 3.341985 2.208662 6.574254 7.081661 7.445306 2.271441 1.088171 4.746089 5.860368 4.381157 2.712582 7.959403 8.515025 2.752911 0.000000 C10H8N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,7,12,8,9,6,5,10,3,4,1,2/E:(1,2)(6,7)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;s3;s5;s5;s3;s3;s4s6;s7;s10s11;s8;s9s13;s6;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5859483 0.3885836 0.3121112 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= 5050 NPrTT= 26424 LenC2= 4635 LenP2D= 16151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.54D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.546185360050 -644.600511117240 -0.054325757190 -642.572317603908 2.028193513332 -644.634437445715 -2.062119841806 -644.832632598811 -0.198195153097 -644.350140826739 0.482491772072 -644.843036424968 -0.492895598229 -644.890260818785 -0.047224393817 -644.900228636547 -0.009967817763 -644.901777205718 -0.001548569171 -644.901894258205 -0.000117052487 -644.901903555444 -0.000009297239 -644.901906925984 -0.000003370540 -644.901910161346 -0.000003235362 -644.901898088183 0.000012073163 -644.901910541149 -0.000012452966 -644.901911668564 -0.000001127414 -644.901911741802 -0.000000073239 -644.901911755839 -0.000000014037 -644.901911757148 -0.000000001309 -644.901911757347 -0.000000000199 -644.901911757386 -0.000000000040 -644.901911757380 0.000000000006 -644.901911757 23 6.419492647036e+02 -3.104752329378e+03 1.017260355449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.60D-15 1.45D-09 XBig12= 6.40D+02 1.58D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 4.15D+02 7.04D+00. 66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 1.10D+00 1.17D-01. 66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 9.95D-04 4.41D-03. 56 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 1.96D-07 5.80D-05. 14 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 1.82D-11 5.22D-07. 2 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 4.06D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 336 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.433 -10.549 144.070 -0.001 -0.016 48.679 434.311 -42.915 352.196 -0.005 -0.047 70.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT838.400S 2018-03-14T15:11:31.000+01:00 -18.80722 -18.80711 -14.21769 -14.07828 -9.99216 -9.98616 -9.94675 -9.94632 -9.94498 -9.94286 -9.93920 -9.93810 -9.90811 -9.90739 -1.11669 -0.96139 -0.92875 -0.82857 -0.76723 -0.73937 -0.69407 -0.67895 -0.65029 -0.59876 -0.56966 -0.53030 -0.51970 -0.51592 -0.48290 -0.47514 -0.46755 -0.46018 -0.43430 -0.42319 -0.40775 -0.40703 -0.40056 -0.36572 -0.36079 -0.35249 -0.34973 -0.34757 -0.28233 -0.27523 -0.26843 -0.26353 -0.24504 -0.21821 -0.20723 -0.14492 -0.07938 -0.06046 -0.00945 0.02230 0.04099 0.06988 0.07991 0.09309 0.09948 0.11062 0.11803 0.12296 0.12792 0.13720 0.15042 0.16529 0.17768 0.18849 0.19746 0.21822 0.22792 0.23218 0.24041 0.25791 0.26817 0.27207 0.28325 0.28766 0.29329 0.31087 0.31479 0.32452 0.32591 0.34020 0.34990 0.35581 0.36482 0.36789 0.37207 0.37246 0.38313 0.39353 0.40806 0.40949 0.41412 0.43725 0.44570 0.45654 0.46037 0.48313 0.51871 0.53211 0.53517 0.57381 0.58788 0.58901 0.60315 0.60844 0.62183 0.63598 0.64056 0.64858 0.67394 0.68496 0.71285 0.72780 0.79606 0.81165 0.83331 0.84706 0.86173 0.90501 0.91001 0.93315 0.96948 0.98546 0.99284 1.03118 1.05904 1.07762 1.09371 1.15923 1.19170 1.21505 1.30570 1.32608 1.36145 1.43607 1.44866 1.49444 1.54434 1.73869 22.23146 22.37212 22.45992 22.52450 22.54120 22.61191 22.61419 22.67546 22.72871 22.74222 31.33568 31.48298 41.44185 41.54692 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 O O N N C C C C C C C C C C H H H H H H H H -0.200251 -0.205680 -0.227681 0.021834 0.554646 -0.496669 -0.370039 -0.164623 -0.159877 0.390768 -0.189682 -0.387415 -0.301282 -0.302675 0.286705 0.238635 0.238305 0.245910 0.240928 0.290965 0.248122 0.249056 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 N N C C C C C C C C C C -0.200251 -0.205680 -0.227681 0.021834 0.554646 -0.209963 -0.131405 0.073682 0.086033 0.390768 0.051246 -0.096451 -0.053160 -0.053619 0.00000 1.37723737e+00 1.36056975e+00 1.91870436e-04 2.14433361e+02 -1.05489437e+01 1.44069684e+02 -1.27672980e-03 -1.62741983e-02 4.86789261e+01 -47.3911 -10.2883 -2.8152 -0.0005 0.0003 0.0008 6.4277 52.8979 104.9772 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 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 -47.3806 52.8979 104.9747 124.9164 163.5617 253.5990 258.9400 323.3868 389.2134 422.3408 444.5789 530.0730 533.2236 599.4165 611.2692 645.5512 666.9501 673.2111 699.0015 706.3325 722.2437 804.7361 811.6020 836.6487 857.8015 886.2257 909.7413 923.7549 927.0229 985.3972 990.7580 1025.4952 1075.0622 1077.2553 1085.8033 1098.4943 1134.4226 1189.1164 1216.7672 1260.7347 1274.2752 1308.1625 1335.9104 1377.8599 1397.6056 1408.8277 1450.1596 1468.8386 1504.3184 1531.4320 1591.0101 1625.2918 3154.7010 3180.7949 3195.5254 3197.5953 3216.8708 3231.4566 3256.5663 3266.3292 3.2922 12.5122 4.8158 7.0205 5.1212 4.1924 5.6552 8.8283 6.7211 3.2838 6.0201 4.8954 5.8230 2.5169 2.5994 7.1747 2.0132 1.4982 9.8457 5.9001 1.4049 1.4755 9.1365 1.3357 5.7557 1.3675 1.5498 1.4282 3.2329 5.7966 1.3449 1.7625 1.4515 1.3940 2.0415 2.1822 1.6433 1.2278 7.5980 1.6649 1.6768 1.8878 2.5893 11.1997 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