Gaussian 09 GINC-KIMIK2109 CBGUSER 000005394 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1031999999999 0 1 AuxInfo=1/0/N:13,12,10,14,9,11,8,5,6,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2,13.1,14.1/rA:20O1O1NNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s4s6;;s3s6;s5s9;s1s3s4;s3s5;s4;s2s8s10;s12;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31406.inp" -scrdir="/scratch/" chk=000005394.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 8 8 8 9 10 12 13 13 13 11 14 9 11 12 7 11 13 10 12 7 9 14 19 20 10 14 15 16 17 18 1.2209 1.2553 1.3647 1.3812 1.3708 1.3803 1.3872 1.452 1.3713 1.3151 1.2532 1.3461 1.4025 1.0151 1.0146 1.3766 1.432 1.0815 1.0931 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 7 7 11 10 7 4 14 14 19 3 3 6 5 5 9 1 1 3 3 3 5 4 4 4 16 16 17 2 2 8 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 11 12 12 11 13 13 12 9 6 19 20 20 6 10 10 9 14 14 3 4 4 5 15 15 16 17 18 17 18 18 8 10 10 123.6348 107.2986 129.0666 124.842 117.577 117.5811 104.7742 120.1387 120.4917 121.9512 120.9247 117.1241 120.3198 104.9803 134.6999 111.144 122.4705 126.3856 119.3873 130.0397 110.573 111.8029 122.6852 125.5119 112.1269 108.5448 108.5417 109.1013 109.1044 109.3863 119.1729 122.2891 118.532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 9 9 12 12 9 9 11 11 11 13 7 7 13 13 7 7 7 11 11 11 12 12 10 10 9 7 7 19 19 20 20 3 3 6 6 5 5 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 7 7 11 11 11 11 13 13 13 13 13 13 10 10 12 12 7 9 9 14 14 14 14 10 10 10 10 14 14 14 14 6 10 6 10 1 4 1 4 5 15 5 15 6 6 1 3 1 3 16 17 18 16 17 18 9 14 3 15 4 3 10 2 10 2 10 5 14 5 14 2 8 2 8 0.0208 -179.9706 -179.9919 0.0166 -179.996 0.0133 0.0197 -179.9711 -0.0139 179.9997 179.9725 -0.014 0.01 -179.9824 179.9814 -0.0291 -0.0262 179.9633 179.9917 59.3941 -59.409 -0.0013 -120.5989 120.598 0.0063 179.9932 0.0047 179.9907 0.0278 -0.0427 179.9457 179.5118 0.3847 -0.4715 -179.5986 -0.0145 179.9992 179.9958 0.0096 -179.0802 0.0183 0.9046 -179.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4292 LenP2D= 15178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.44D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01004 0.01474 0.01658 0.01659 0.01661 0.01780 0.01900 0.02020 0.02068 0.02186 0.02236 0.02308 0.02397 0.02526 0.04891 0.07685 0.07776 0.12768 0.15506 0.16000 0.16001 0.16039 0.16171 0.17891 0.22758 0.24166 0.25000 0.25000 0.25000 0.25001 0.25149 0.26468 0.27941 0.33427 0.34365 0.34443 0.34640 0.35847 0.37759 0.39995 0.43433 0.44717 0.45168 0.45387 0.45756 0.46853 0.48494 0.50201 0.53054 0.54092 0.61461 0.75070 0.82602 0.96043 RFO step: Lambda=-1.16039926D-05. 1 2 0.00084567 0.00000080 0.00000329 0.00000320 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.36560 2.39046 2.71082 2.69605 2.62155 2.75566 2.65440 2.78829 2.65334 2.54638 2.47675 2.62270 2.61213 1.93081 1.92371 2.66198 2.83203 2.05246 2.07748 2.08155 2.08155 2.14681 1.87673 2.25965 2.21891 1.96344 2.10083 1.87276 2.09363 2.06657 2.08686 2.07679 2.11953 2.11476 1.83199 2.33643 1.91172 2.10977 2.26169 2.15299 2.20451 1.92569 1.93157 2.14083 2.21078 1.89104 1.91314 1.91315 1.91994 1.91994 1.90657 2.17312 2.15079 1.95927 -0.00021 3.14158 3.14136 -0.00004 -3.14143 0.00002 0.00019 -3.14154 0.00023 3.14156 -3.14139 -0.00006 -0.00022 3.14149 -3.14155 0.00019 -0.00007 -3.14152 3.14139 1.04606 -1.04645 -0.00010 -2.09544 2.09524 0.00029 -3.14150 -0.00032 3.14154 0.00001 0.00019 3.14152 3.14067 0.00026 -0.00028 -3.14068 -0.00015 -3.14152 -3.14151 0.00030 -3.14030 0.00012 0.00105 3.14147 0.00029 0.00033 -0.00059 0.00050 0.00017 0.00074 -0.00037 -0.00040 -0.00005 0.00009 -0.00202 -0.00045 -0.00008 -0.00004 0.00013 0.00051 -0.00079 -0.00001 0.00007 0.00009 0.00009 -0.00004 0.00018 -0.00014 -0.00029 0.00021 0.00008 -0.00013 0.00051 0.00010 0.00026 -0.00004 -0.00022 -0.00011 -0.00009 0.00020 0.00005 0.00021 -0.00026 -0.00010 0.00027 -0.00017 0.00000 0.00008 -0.00008 -0.00005 0.00009 0.00009 -0.00003 -0.00003 -0.00008 -0.00018 0.00020 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00003 -0.00003 -0.00027 -0.00020 -0.00004 -0.00042 0.00167 -0.00100 -0.00010 -0.00023 -0.00006 -0.00041 -0.00063 0.00007 0.00010 -0.00016 -0.00042 0.00008 -0.00004 -0.00012 -0.00005 -0.00005 -0.00006 -0.00018 0.00025 -0.00010 -0.00033 0.00043 -0.00051 0.00074 -0.00075 -0.00027 0.00036 -0.00009 -0.00013 -0.00005 0.00017 0.00034 -0.00043 0.00009 -0.00071 0.00041 0.00030 0.00039 -0.00001 -0.00038 0.00001 0.00002 0.00003 -0.00009 -0.00009 0.00012 0.00055 0.00003 -0.00053 0.00001 0.00005 0.00000 0.00004 0.00005 -0.00004 0.00006 -0.00003 0.00011 0.00000 0.00010 -0.00001 0.00000 0.00000 -0.00005 0.00004 -0.00005 0.00004 -0.00001 0.00008 -0.00010 -0.00001 0.00009 -0.00010 0.00024 0.00021 -0.00021 -0.00010 -0.00005 0.00004 -0.00001 -0.00128 0.00108 -0.00113 0.00123 -0.00016 -0.00014 -0.00012 -0.00009 0.00086 -0.00146 0.00083 -0.00148 0.00018 0.00030 -0.00135 0.00104 0.00005 0.00176 -0.00099 -0.00119 -0.00019 0.00010 -0.00301 -0.00130 -0.00001 -0.00015 0.00031 0.00080 -0.00198 -0.00004 0.00022 0.00020 0.00020 0.00036 0.00051 -0.00086 -0.00109 0.00096 0.00013 -0.00008 0.00121 0.00024 0.00153 0.00005 -0.00158 -0.00065 -0.00014 0.00079 -0.00008 0.00121 -0.00114 -0.00096 0.00103 -0.00007 -0.00021 0.00060 -0.00039 0.00007 0.00046 0.00046 -0.00027 -0.00028 -0.00043 -0.00131 0.00062 0.00069 0.00009 -0.00005 0.00022 0.00008 -0.00025 0.00011 -0.00041 -0.00005 -0.00059 0.00003 -0.00045 0.00018 0.00015 0.00010 0.00014 -0.00023 0.00019 -0.00018 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00079 -0.00047 0.00085 0.00020 0.00007 -0.00018 0.00000 0.00114 -0.00081 0.00069 -0.00126 0.00043 0.00006 0.00027 -0.00010 -0.00139 0.00053 -0.00099 0.00093 0.00015 0.00003 -0.00155 0.00100 -0.00038 0.00342 -0.00200 -0.00129 -0.00042 0.00004 -0.00342 -0.00193 0.00006 -0.00005 0.00015 0.00038 -0.00190 -0.00008 0.00010 0.00015 0.00015 0.00029 0.00032 -0.00062 -0.00120 0.00063 0.00057 -0.00058 0.00195 -0.00051 0.00125 0.00041 -0.00167 -0.00077 -0.00019 0.00096 0.00026 0.00078 -0.00104 -0.00167 0.00144 0.00023 0.00018 0.00059 -0.00077 0.00008 0.00048 0.00049 -0.00036 -0.00037 -0.00031 -0.00078 0.00063 0.00014 0.00009 0.00000 0.00022 0.00012 -0.00020 0.00006 -0.00035 -0.00009 -0.00048 0.00003 -0.00035 0.00017 0.00016 0.00011 0.00009 -0.00019 0.00014 -0.00014 0.00001 0.00012 -0.00010 -0.00003 0.00007 -0.00015 -0.00056 -0.00025 0.00064 0.00010 0.00003 -0.00014 -0.00001 -0.00014 0.00026 -0.00044 -0.00004 0.00026 -0.00008 0.00015 -0.00019 -0.00054 -0.00093 -0.00016 -0.00056 2.36575 2.39049 2.70927 2.69705 2.62117 2.75908 2.65240 2.78699 2.65292 2.54642 2.47334 2.62077 2.61219 1.93076 1.92387 2.66236 2.83013 2.05238 2.07758 2.08170 2.08170 2.14710 1.87706 2.25903 2.21771 1.96407 2.10140 1.87218 2.09558 2.06607 2.08812 2.07720 2.11787 2.11398 1.83181 2.33739 1.91198 2.11055 2.26065 2.15132 2.20595 1.92592 1.93176 2.14142 2.21001 1.89112 1.91363 1.91364 1.91957 1.91956 1.90627 2.17235 2.15142 1.95941 -0.00012 3.14158 3.14157 0.00008 3.14155 0.00009 -0.00016 3.14156 -0.00025 -3.14159 3.14145 0.00011 -0.00006 -3.14159 -3.14146 0.00000 0.00007 3.14152 3.14140 1.04617 -1.04656 -0.00013 -2.09536 2.09509 -0.00026 3.14143 0.00032 -3.14154 0.00003 0.00005 3.14151 3.14053 0.00053 -0.00071 -3.14072 0.00011 3.14159 -3.14136 0.00011 -3.14083 -0.00081 0.00089 3.14091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002021 0.000285 0.003519 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.304114e-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 1 2 3 3 3 4 4 4 5 5 6 6 8 8 8 9 10 12 13 13 13 11 14 9 11 12 7 11 13 10 12 7 9 14 19 20 10 14 15 16 17 18 1.2518 1.265 1.4345 1.4267 1.3873 1.4582 1.4046 1.4755 1.4041 1.3475 1.3106 1.3879 1.3823 1.0217 1.018 1.4087 1.4986 1.0861 1.0994 1.1015 1.1015 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 9 9 11 7 7 11 10 7 4 14 14 19 3 3 6 5 5 9 1 1 3 3 3 5 4 4 4 16 16 17 2 2 8 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 11 12 12 11 13 13 12 9 6 19 20 20 6 10 10 9 14 14 3 4 4 5 15 15 16 17 18 17 18 18 8 10 10 123.003 107.5288 129.4682 127.1342 112.497 120.3688 107.3013 119.9561 118.406 119.5685 118.9912 121.4403 121.1667 104.9655 133.8678 109.5334 120.881 129.5855 123.3571 126.3089 110.334 110.6709 122.6607 126.6684 108.3489 109.6151 109.6155 110.0042 110.0042 109.2387 124.5108 123.2313 112.2579 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 11 11 12 12 9 9 12 12 9 9 11 11 11 13 7 7 13 13 7 7 7 11 11 11 12 12 10 10 9 7 7 19 19 20 20 3 3 6 6 5 5 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 8 8 8 8 9 9 9 9 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 7 7 11 11 11 11 13 13 13 13 13 13 10 10 12 12 7 9 9 14 14 14 14 10 10 10 10 14 14 14 6 10 6 10 1 4 1 4 5 15 5 15 6 6 1 3 1 3 16 17 18 16 17 18 9 14 3 15 4 3 10 2 10 2 10 5 14 5 14 2 8 2 -0.0121 179.9992 179.9865 -0.0022 180.0092 0.0014 0.0109 180.0031 0.013 -180.0019 180.0115 -0.0034 -0.0123 -180.0061 -179.9974 0.0107 -0.0041 180.004 179.9886 59.9346 -59.9572 -0.0056 -120.0596 120.0486 0.0168 180.0054 -0.0184 -180.0028 0.0004 0.0109 179.9957 179.9469 0.0152 -0.0158 -179.9476 -0.0088 180.004 -179.9953 0.0174 -179.9257 0.007 0.0603 -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 0 188.1031999999999 AuxInfo=1/0/N:13,12,10,14,9,11,8,5,6,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2,13.1,14.1/rA:20O1O1NNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s4s6;;s3s6;s5s9;s1s3s4;s3s5;s4;s2s8s10;s12;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.425046 0.000000 2.247913 4.214012 0.000000 2.365133 5.254324 2.275632 0.000000 4.118499 3.602551 2.224335 4.449616 0.000000 4.028123 3.040360 2.351437 2.287176 3.597254 0.000000 3.611568 4.273711 2.665947 1.380303 4.465221 1.253196 0.000000 6.757851 2.293283 4.576307 6.370561 2.839094 4.562253 5.784022 0.000000 3.510954 2.919631 1.364715 2.629578 2.266546 1.346111 2.253115 3.740995 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13247 0.85920 0.97484 0.84043 1.24515 1.11370 1.04356 0.35549 0.27519 0.36574 1.13250 0.85920 0.97383 0.85494 1.32897 1.03741 1.01652 0.45708 0.20235 0.37101 1.15911 0.83090 0.84449 0.64745 1.02433 1.02476 1.11061 0.06577 0.09788 0.41331 1.15924 0.83090 0.83871 0.69149 0.98527 0.94488 1.14426 0.11799 0.08677 0.41928 1.15978 0.83023 0.89096 0.76110 1.06937 1.01140 0.85148 0.10222 0.08159 0.27968 1.15979 0.83005 0.91048 0.73444 0.96124 1.10861 0.86022 -0.00965 0.15790 0.23028 1.16017 0.82972 0.93243 0.80591 0.90186 1.04496 0.86081 0.00447 0.20685 0.24804 1.15913 0.83129 0.82578 0.73224 0.96333 0.99498 1.17840 0.20300 0.19547 0.54846 1.17416 0.81396 0.77331 0.23089 0.92212 0.83996 0.89746 -0.00549 0.09556 0.20996 1.17422 0.81388 0.76848 0.35430 0.94574 0.86010 0.84682 0.05146 -0.03125 0.22180 1.17429 0.81435 0.79212 0.05336 0.86336 0.89254 0.81499 0.11132 0.02085 0.13937 1.17431 0.81418 0.77954 0.42870 0.85914 0.92233 0.82715 0.10941 0.11113 0.18643 1.17417 0.81434 0.73751 0.69234 0.75439 0.98575 0.98096 0.06480 0.18287 0.21307 1.17448 0.81403 0.79352 0.20077 0.88649 0.87447 0.75725 0.12608 0.04022 0.15864 0.50819 0.19358 0.50498 0.22338 0.51080 0.22800 0.51083 0.22791 0.49071 0.17742 0.49005 0.17624 2.3579 2.9530 -0.0255 3.7789 -63.3787 -93.2006 -78.2277 -15.0633 0.0585 0.0185 14.8903 -14.9316 0.0413 -15.0633 0.0585 0.0185 -40.8393 29.9703 0.0298 5.9699 -7.5528 -0.2319 5.7780 -3.3373 -0.0647 -0.1049 -1948.4790 -834.7684 -78.6755 -169.4953 0.1735 -11.3369 0.0610 -0.1363 -0.0002 -641.6750 -456.1501 -145.0182 0.0430 0.3016 6.1351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1031999999999 AuxInfo=1/0/N:13,12,10,14,9,11,8,5,6,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2,13.1,14.1/rA:20O1O1NNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s4s6;;s3s6;s5s9;s1s3s4;s3s5;s4;s2s8s10;s12;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.747348 0.000000 2.359349 4.430442 0.000000 2.371180 5.532180 2.324051 0.000000 4.291957 3.688451 2.249437 4.516700 0.000000 4.181693 3.251181 2.458598 2.379625 3.669523 0.000000 3.724582 4.545023 2.786239 1.458233 4.576515 1.310640 0.000000 6.872647 2.343542 4.578763 6.451758 2.743881 4.652100 5.917457 0.000000 3.666774 3.089638 1.434504 2.698553 2.297479 1.387873 2.336784 3.757436 0.000000 4.607263 2.433910 2.255166 4.072911 1.404085 2.572972 3.706580 2.392893 1.408659 0.000000 1.251822 5.601863 1.426686 1.404649 3.640241 2.929875 2.563696 5.989965 2.514501 3.629405 0.000000 2.996926 4.649529 1.387263 3.677468 1.347489 3.593057 4.139558 4.071478 2.276189 2.216422 2.544812 0.000000 2.903910 6.889228 3.717481 1.475498 5.951103 3.651497 2.439285 7.922381 4.165637 5.547559 2.499150 5.005528 0.000000 6.091307 1.264978 3.732416 5.307237 2.525352 3.329013 4.621538 1.382279 2.630729 1.498644 5.062525 3.639282 6.754167 0.000000 2.866337 5.705567 2.174946 4.216192 2.177926 4.572036 4.944990 4.897161 3.315865 3.273769 2.886333 1.086115 5.373157 4.642438 0.000000 2.425464 7.628010 3.937392 2.099274 6.174323 4.465987 3.373099 8.405557 4.709536 6.013223 2.537314 5.058535 1.099354 7.340127 5.201568 0.000000 3.653851 7.136632 4.323174 2.116983 6.496197 3.933703 2.695667 8.319751 4.611289 5.993538 3.214838 5.625127 1.101507 7.108720 6.038739 1.802886 0.000000 3.653708 7.136258 4.323103 2.116989 6.496051 3.933787 2.695851 8.319624 4.611230 5.993463 3.214779 5.625055 1.101508 7.108630 6.038655 1.802887 1.796169 0.000000 6.574144 3.241197 4.417398 6.515832 2.286472 5.021187 6.205522 1.021741 3.908162 2.504201 5.842394 3.623536 7.988606 2.085310 4.285430 8.344633 8.449053 8.448962 0.000000 7.876243 2.596807 5.564509 7.346960 3.758829 5.399611 6.696741 1.017985 4.650042 3.340118 6.963976 5.089276 8.806643 2.076295 5.901572 9.341180 9.165546 9.165253 1.779135 0.000000 1.5924510 0.4629684 0.3595178 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4267 LenP2D= 14994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.67D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -709.912280794821 -709.880833614185 0.031447180635 -710.064101580314 -0.183267966129 -707.471215910356 2.592885669958 -710.126711756459 -2.655495846103 -710.184852185875 -0.058140429415 -710.234579526680 -0.049727340806 -710.263604224147 -0.029024697466 -710.265855854836 -0.002251630689 -710.266708301179 -0.000852446343 -710.266734154171 -0.000025852992 -710.266737789188 -0.000003635017 -710.266733244516 0.000004544671 -710.266732856419 0.000000388097 -710.266733426752 -0.000000570333 -710.266733438976 -0.000000012224 -710.266733480864 -0.000000041888 -710.266733482809 -0.000000001945 -710.266733482876 -0.000000000067 -710.266733482896 -0.000000000020 -710.266733482904 -0.000000000008 -710.266733483 21 7.086363082150e+02 -3.431987904097e+03 1.127085546738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491748. IVT= 90030 IEndB= 90030 NGot= 2818572288 MDV= 2750871253 LenX= 2750871253 LenY= 2750847708 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.27655223e-01 1.16178130e+00 -1.00137008e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.042296644 0.033241361 0.000069566 0.003313141 -0.024035230 -0.000541930 -0.001586372 0.023956641 0.000079673 0.020421953 0.035891252 0.000041080 -0.020134035 0.010067325 -0.000139335 -0.052962599 -0.026171890 -0.000115522 0.050932951 -0.053889137 -0.000041348 0.014022999 0.011518122 -0.000596235 -0.016043047 -0.010890687 -0.000003104 -0.023404563 -0.003350317 -0.000620997 -0.010530795 -0.007243807 -0.000009520 0.026040508 0.039744638 0.000091587 0.007122907 -0.015578231 -0.000044201 -0.052388437 -0.010301599 0.001823766 0.003217469 0.002093353 0.000023680 -0.003555215 0.006122281 0.000012718 0.003648893 -0.004235495 -0.003376891 0.003669184 -0.004269666 0.003400031 0.004551470 0.005646886 -0.000097575 0.001366944 -0.008315802 0.000044556 0.053889137 0.019307857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -710.294980091231 -710.295105876552 -0.000125785321 -710.295093095190 0.000012781362 -710.295107723355 -0.000014628165 -710.295133013999 -0.000025290644 -710.295131513239 0.000001500761 -710.295133277840 -0.000001764601 -710.295133280698 -0.000000002858 -710.295133316099 -0.000000035402 -710.295133321365 -0.000000005265 -710.295133321568 -0.000000000203 -710.295133321593 -0.000000000026 -710.295133321599 -0.000000000005 -710.295133322 13 7.073463609752e+02 -3.385791876154e+03 1.104915593922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491748. IVT= 90030 IEndB= 90030 NGot= 2818572288 MDV= 2750871253 LenX= 2750871253 LenY= 2750847708 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= 11628 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 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 -18.796087 -18.739513 -14.120529 -14.119852 -14.113594 -14.086712 -14.044706 -14.023917 -10.089219 -10.019335 -10.019269 -10.008236 -9.979431 -9.959467 -1.050003 -1.005619 -0.984321 -0.951505 -0.896145 -0.869777 -0.831976 -0.762252 -0.708033 -0.683608 -0.642100 -0.608372 -0.592118 -0.546468 -0.514775 -0.501065 -0.489342 -0.464286 -0.450410 -0.439793 -0.437625 -0.414660 -0.400276 -0.394591 -0.386804 -0.363852 -0.353630 -0.338339 -0.302861 -0.286736 -0.281961 -0.271526 -0.249988 -0.243239 -0.233396 -0.210047 -0.138763 -0.097005 -0.059537 -0.005899 0.019811 0.052369 0.053435 0.061236 0.071631 0.087461 0.099960 0.108305 0.113036 0.123870 0.143030 0.144284 0.173789 0.176789 0.187530 0.190378 0.198736 0.219864 0.226960 0.242099 0.258483 0.264033 0.268464 0.277611 0.277818 0.295675 0.303160 0.314457 0.328816 0.330817 0.350190 0.353944 0.392298 0.410148 0.421335 0.428084 0.439250 0.453146 0.455958 0.478434 0.486125 0.498044 0.503456 0.511091 0.536153 0.541202 0.560000 0.572240 0.597717 0.607994 0.614661 0.667324 0.668644 0.685004 0.704923 0.753677 0.754834 0.766736 0.792681 0.801309 0.821947 0.843414 0.868750 0.875788 0.904147 0.924119 0.957715 0.980118 1.034760 1.038540 1.041588 1.066618 1.100776 1.121875 1.171683 1.191514 1.256476 1.300775 1.357180 1.385692 1.424592 1.439185 1.632872 1.682761 22.270976 22.346602 22.426636 22.524578 22.542483 22.658698 31.318948 31.396478 31.429658 31.442359 31.496279 31.508263 41.497082 41.550325 29.117179 29.117593 22.047987 22.042536 22.045606 22.044798 22.046333 22.045714 15.958244 15.952968 15.958600 15.955277 15.953368 15.956754 2.015594 2.415779 1.972223 2.496945 2.232585 2.124674 2.135688 1.929057 1.729425 2.019609 1.757414 1.738420 1.760850 1.764599 1.726031 1.481492 1.229428 1.677708 1.625808 1.692151 1.176423 2.384280 1.524946 1.178963 1.333176 1.513746 2.382086 1.965461 1.673418 1.942994 2.283335 2.028803 2.383048 1.682300 2.018936 2.432830 2.098458 2.096986 2.071995 2.393232 3.043639 2.006476 2.308722 2.091197 1.512884 1.473412 1.637679 1.777142 1.703748 1.696274 1.957803 0.868149 2.133253 1.581796 1.421395 1.932106 1.432067 2.064704 1.224013 1.614800 2.143320 2.428806 2.504317 1.496849 1.252006 1.432084 1.393090 2.718455 2.264257 2.131224 2.114862 1.351716 2.132741 1.899340 1.530751 2.860094 2.888440 3.116674 2.045934 2.523000 2.705266 2.965423 1.938283 2.426562 2.131335 2.107292 2.755912 2.037468 2.190437 2.254871 2.136292 2.463575 2.200105 2.239013 2.533762 2.532004 2.501221 2.515591 2.618097 2.848913 2.556738 2.629442 2.898555 2.761398 2.867433 2.767938 3.018620 2.735048 2.888523 2.750895 2.528598 2.806108 2.847788 2.698093 2.775017 2.995211 3.664429 3.579450 3.593787 4.062596 3.984689 4.176079 5.160600 5.129081 57.408195 57.402711 57.398980 57.394041 57.393151 57.396952 80.099452 80.066857 80.071407 80.074687 80.051749 80.066338 105.844829 105.845053 7.073463609752D+02 PT613.400S 2017-04-14T04:18:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N N C C C C C C H H H H H H -0.205765 -0.233821 -0.218609 -0.218792 -0.037791 0.056650 0.004770 -0.632084 0.048117 -0.005559 0.323436 -0.212324 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0.80131 0.82195 0.84341 0.86875 0.87579 0.90415 0.92412 0.95772 0.98012 1.03476 1.03854 1.04159 1.06662 1.10078 1.12188 1.17168 1.19151 1.25648 1.30077 1.35718 1.38569 1.42459 1.43918 1.63287 1.68276 22.27098 22.34660 22.42664 22.52458 22.54248 22.65870 31.31895 31.39648 31.42966 31.44236 31.49628 31.50826 41.49708 41.55033 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 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 -18.79609 -18.73951 -14.12053 -14.11985 -14.11359 -14.08671 -14.04471 -14.02392 -10.08922 -10.01934 -10.01927 -10.00824 -9.97943 -9.95947 -1.05000 -1.00562 -0.98432 -0.95150 -0.89614 -0.86978 -0.83198 -0.76225 -0.70803 -0.68361 -0.64210 -0.60837 -0.59212 -0.54647 -0.51478 -0.50106 -0.48934 -0.46429 -0.45041 -0.43979 -0.43763 -0.41466 -0.40028 -0.39459 -0.38680 -0.36385 -0.35363 -0.33834 -0.30286 -0.28674 -0.28196 -0.27153 -0.24999 -0.24324 -0.23340 -0.21005 -0.13876 -0.09700 -0.05954 -0.00590 0.01981 0.05237 0.05344 0.06124 0.07163 0.08746 0.09996 0.10831 0.11304 0.12387 0.14303 0.14428 0.17379 0.17679 0.18753 0.19038 0.19874 0.21986 0.22696 0.24210 0.25848 0.26403 0.26846 0.27761 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13255 0.85913 0.97886 0.85453 1.20374 1.11906 1.05020 0.34928 0.29718 0.37763 1.13254 0.85916 0.97696 0.85699 1.31903 1.02747 1.02315 0.45263 0.20886 0.37524 1.15924 0.83090 0.83981 0.70014 0.99405 0.99746 1.10225 0.09732 0.10297 0.42251 1.15938 0.83086 0.84040 0.72739 0.96509 0.92364 1.12891 0.14812 0.09516 0.42795 1.15983 0.83024 0.88832 0.79144 1.05955 0.98837 0.85489 0.14320 0.09263 0.29999 1.15999 0.82992 0.91856 0.78590 0.93196 1.07666 0.84379 -0.00606 0.18660 0.25057 1.16051 0.82945 0.95419 0.85727 0.87882 0.96645 0.85232 0.01201 0.21128 0.26772 1.15913 0.83130 0.82740 0.72807 0.97512 0.99668 1.16947 0.19756 0.19657 0.53487 1.17434 0.81401 0.77060 0.31351 0.89484 0.80214 0.88487 -0.02014 0.07630 0.22266 1.17437 0.81395 0.76528 0.43089 0.92517 0.83821 0.81779 0.01981 -0.05940 0.22474 1.17441 0.81442 0.79308 0.09276 0.84288 0.87114 0.80130 0.10465 0.01704 0.14909 1.17439 0.81425 0.78241 0.43447 0.84051 0.91942 0.81247 0.10418 0.09396 0.19123 1.17423 0.81435 0.73796 0.70000 0.74255 0.97912 0.97447 0.06606 0.18260 0.21279 1.17452 0.81409 0.79150 0.21597 0.87545 0.86788 0.75235 0.14676 0.03830 0.16222 0.50479 0.19880 0.50366 0.22826 0.50787 0.23195 0.50787 0.23195 0.48110 0.16421 0.48809 0.17599 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N N C C C C C C H H H H H H -0.222164 -0.232032 -0.246660 -0.246897 -0.108449 0.022107 0.009982 -0.616161 0.066861 0.049180 0.339218 -0.167285 -0.584131 0.160960 0.296417 0.268079 0.260183 0.260183 0.354688 0.335922 0.00000 7.50647492e-01 1.26781084e+00 3.82121788e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9080 3.2225 0.0001 3.7449 -64.9279 -92.9382 -79.2194 -16.6356 -0.0032 -0.0052 14.1006 -13.9097 -0.1909 -16.6356 -0.0032 -0.0052 -36.9515 37.5345 0.1302 8.3953 -3.3684 0.0457 6.0913 -2.1863 0.0526 -0.0053 -2104.7260 -870.0342 -80.5383 -215.3286 -0.1900 -35.3406 -0.0927 -0.1255 -0.0560 -689.1323 -480.6710 -152.3101 -0.0342 -0.0328 2.9504 0 -710.2951333 7.139E-9 5.725E-4 10.4834375,-10.3415073,-0.1419301,-12.3681927,-0.0024117,-0.0038571 C01 [X(C6H6N6O2)] 0.7506475 1.2678108 0.0000382 @ 0.000045274 0.000324119 -0.000007868 -0.000183025 -0.000323000 -0.000058656 -0.000942600 -0.000690052 -0.000015764 0.000873832 0.000722983 -0.000005242 -0.000100648 0.000004221 -0.000046453 0.002143833 0.000415805 0.000004165 -0.002636994 -0.000350070 0.000000095 0.000502641 -0.000061594 -0.000027883 0.000686995 -0.000502393 -0.000017907 -0.001210973 0.000278818 -0.000013761 0.000590690 -0.000631073 0.000016942 0.000206684 0.000161305 0.000038260 -0.000582193 0.000151330 -0.000000801 0.000896064 0.000501639 0.000146159 -0.000077599 0.000014893 0.000001163 0.000024968 0.000066473 0.000000485 0.000085115 -0.000061861 -0.000044337 0.000085372 -0.000061118 0.000044274 -0.000252994 0.000003375 -0.000006052 -0.000154442 0.000036202 -0.000006821 188.1031999999999 AuxInfo=1/0/N:13,12,10,14,9,11,8,5,6,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2,13.1,14.1/rA:20O1O1NNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s4s6;;s3s6;s5s9;s1s3s4;s3s5;s4;s2s8s10;s12;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000005394 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H6N6O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.1031999999999 0 1 AuxInfo=1/0/N:13,12,10,14,9,11,8,5,6,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2,13.1,14.1/rA:20O1O1NNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s4s6;;s3s6;s5s9;s1s3s4;s3s5;s4;s2s8s10;s12;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32118.inp" -scrdir="/scratch/" chk=000005394-Freq.chk nprocshared=8 mem=21GB #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 000005394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 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 (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| 0.002637 0.000572 0.009306 0.002382 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.950535e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.2348046249 152 360 152 50 50 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1031999999999 AuxInfo=1/0/N:13,12,10,14,9,11,8,5,6,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2,13.1,14.1/rA:20O1O1NNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s4s6;;s3s6;s5s9;s1s3s4;s3s5;s4;s2s8s10;s12;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.747348 0.000000 2.359349 4.430442 0.000000 2.371180 5.532180 2.324052 0.000000 4.291957 3.688450 2.249436 4.516701 0.000000 4.181693 3.251181 2.458598 2.379626 3.669522 0.000000 3.724582 4.545023 2.786239 1.458233 4.576515 1.310641 0.000000 6.872646 2.343542 4.578762 6.451758 2.743880 4.652099 5.917457 0.000000 3.666773 3.089638 1.434503 2.698553 2.297479 1.387873 2.336784 3.757436 0.000000 4.607262 2.433911 2.255165 4.072911 1.404084 2.572972 3.706580 2.392893 1.408659 0.000000 1.251821 5.601864 1.426687 1.404649 3.640242 2.929876 2.563696 5.989965 2.514501 3.629405 0.000000 2.996925 4.649529 1.387262 3.677469 1.347490 3.593057 4.139558 4.071478 2.276190 2.216422 2.544812 0.000000 2.903910 6.889227 3.717481 1.475497 5.951103 3.651497 2.439284 7.922380 4.165636 5.547558 2.499149 5.005528 0.000000 6.091307 1.264977 3.732416 5.307238 2.525352 3.329013 4.621538 1.382279 2.630730 1.498644 5.062526 3.639283 6.754167 0.000000 2.866337 5.705567 2.174946 4.216192 2.177926 4.572037 4.944990 4.897160 3.315866 3.273769 2.886333 1.086115 5.373157 4.642439 0.000000 2.425464 7.628010 3.937392 2.099273 6.174323 4.465988 3.373098 8.405556 4.709535 6.013222 2.537313 5.058535 1.099354 7.340127 5.201567 0.000000 3.653852 7.136632 4.323174 2.116983 6.496197 3.933703 2.695667 8.319751 4.611288 5.993538 3.214838 5.625127 1.101506 7.108719 6.038739 1.802886 0.000000 3.653708 7.136258 4.323103 2.116988 6.496051 3.933788 2.695850 8.319624 4.611230 5.993463 3.214779 5.625055 1.101508 7.108630 6.038655 1.802887 1.796168 0.000000 6.574143 3.241197 4.417398 6.515832 2.286471 5.021187 6.205522 1.021741 3.908163 2.504201 5.842394 3.623536 7.988605 2.085311 4.285430 8.344632 8.449053 8.448961 0.000000 7.876243 2.596808 5.564509 7.346960 3.758829 5.399611 6.696742 1.017986 4.650043 3.340119 6.963977 5.089277 8.806643 2.076295 5.901573 9.341180 9.165546 9.165254 1.779136 0.000000 C6H6N6O2 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 0 188.1031999999999 AuxInfo=1/0/N:13,12,10,14,9,11,8,5,6,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2,13.1,14.1/rA:20O1O1NNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s4s6;;s3s6;s5s9;s1s3s4;s3s5;s4;s2s8s10;s12;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 1.5924509 0.4629685 0.3595178 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= 4656 NPrTT= 24622 LenC2= 4267 LenP2D= 14994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.67D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -709.942406278856 -709.656863239306 0.285543039550 -709.992707990894 -0.335844751588 -707.786346859360 2.206361131534 -710.101311954071 -2.314965094711 -709.962674393309 0.138637560762 -710.241285204662 -0.278610811353 -710.284604911138 -0.043319706476 -710.292398418550 -0.007793507412 -710.294642784749 -0.002244366199 -710.294969775619 -0.000326990871 -710.295099471528 -0.000129695909 -710.295104226152 -0.000004754624 -710.295107774356 -0.000003548203 -710.295133264591 -0.000025490235 -710.295133003199 0.000000261392 -710.295133384294 -0.000000381095 -710.295133406726 -0.000000022432 -710.295133448465 -0.000000041738 -710.295133450609 -0.000000002145 -710.295133450712 -0.000000000102 -710.295133450728 -0.000000000016 -710.295133450737 -0.000000000009 -710.295133451 23 7.073463619535e+02 -3.385791912985e+03 1.104915612956e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491996. IVT= 90278 IEndB= 90278 NGot= 2818572288 MDV= 2750871005 LenX= 2750871005 LenY= 2750847460 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407879. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.10D-15 1.59D-09 XBig12= 5.99D+02 2.05D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.10D-15 1.59D-09 XBig12= 3.76D+02 4.96D+00. 60 vectors produced by pass 2 Test12= 8.10D-15 1.59D-09 XBig12= 2.00D+00 2.20D-01. 60 vectors produced by pass 3 Test12= 8.10D-15 1.59D-09 XBig12= 1.77D-03 5.49D-03. 53 vectors produced by pass 4 Test12= 8.10D-15 1.59D-09 XBig12= 7.41D-07 7.53D-05. 14 vectors produced by pass 5 Test12= 8.10D-15 1.59D-09 XBig12= 6.77D-11 1.08D-06. 2 vectors produced by pass 6 Test12= 8.10D-15 1.59D-09 XBig12= 1.46D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.066 -9.172 125.178 0.011 0.008 50.113 390.170 -36.391 329.846 0.028 0.018 77.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT572.100S 2017-04-14T04:19:31.000+02:00 -18.79609 -18.73951 -14.12053 -14.11985 -14.11359 -14.08671 -14.04471 -14.02392 -10.08922 -10.01934 -10.01927 -10.00824 -9.97943 -9.95947 -1.05000 -1.00562 -0.98432 -0.95150 -0.89615 -0.86978 -0.83198 -0.76225 -0.70803 -0.68361 -0.64210 -0.60837 -0.59212 -0.54647 -0.51478 -0.50106 -0.48934 -0.46429 -0.45041 -0.43979 -0.43763 -0.41466 -0.40028 -0.39459 -0.38680 -0.36385 -0.35363 -0.33834 -0.30286 -0.28674 -0.28196 -0.27153 -0.24999 -0.24324 -0.23340 -0.21005 -0.13876 -0.09700 -0.05954 -0.00590 0.01981 0.05237 0.05344 0.06124 0.07163 0.08746 0.09996 0.10831 0.11304 0.12387 0.14303 0.14428 0.17379 0.17679 0.18753 0.19038 0.19874 0.21986 0.22696 0.24210 0.25848 0.26403 0.26846 0.27761 0.27782 0.29568 0.30316 0.31446 0.32882 0.33082 0.35019 0.35394 0.39230 0.41015 0.42133 0.42808 0.43925 0.45315 0.45596 0.47843 0.48613 0.49804 0.50346 0.51109 0.53615 0.54120 0.56000 0.57224 0.59772 0.60799 0.61466 0.66732 0.66864 0.68500 0.70492 0.75368 0.75483 0.76674 0.79268 0.80131 0.82195 0.84341 0.86875 0.87579 0.90415 0.92412 0.95772 0.98012 1.03476 1.03854 1.04159 1.06662 1.10078 1.12187 1.17168 1.19151 1.25648 1.30077 1.35718 1.38569 1.42459 1.43918 1.63287 1.68276 22.27098 22.34660 22.42664 22.52458 22.54248 22.65870 31.31895 31.39648 31.42966 31.44236 31.49628 31.50826 41.49708 41.55033 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 O O N N N N N N C C C C C C H H H H H H -0.222163 -0.232032 -0.246661 -0.246899 -0.108449 0.022106 0.009982 -0.616161 0.066861 0.049180 0.339220 -0.167285 -0.584131 0.160961 0.296417 0.268079 0.260183 0.260183 0.354688 0.335922 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 N N N N C C C C C C -0.222163 -0.232032 -0.246661 -0.246899 -0.108449 0.022106 0.009982 0.074449 0.066861 0.049180 0.339220 0.129132 0.204313 0.160961 0.00000 7.49960273e-01 1.26822496e+00 3.73320603e-05 1.83066303e+02 -9.17194402e+00 1.25178045e+02 1.06321251e-02 7.85121592e-03 5.01130604e+01 -69.4160 -8.3296 -3.6850 0.0007 0.0008 0.0008 5.8417 61.8593 72.9262 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 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 -69.4052 61.8535 72.9218 109.3933 129.0718 216.6944 239.9523 281.0726 285.2116 310.9516 322.2490 446.3972 479.2035 522.9840 526.3369 559.4612 562.9087 641.9597 649.1745 657.3682 663.6511 675.3842 712.7148 779.2783 791.8625 826.8925 847.5676 952.3526 1003.9519 1067.7931 1119.5531 1128.7498 1165.6086 1193.1934 1207.1799 1247.1970 1274.2048 1325.3799 1354.1632 1379.0913 1414.7971 1431.1180 1472.4035 1479.0803 1541.5892 1572.7667 1635.6845 1655.2090 3020.0301 3117.4877 3146.1171 3258.0804 3500.5034 3671.7960 1.0346 6.5849 5.9066 6.3236 6.9279 6.0945 9.9918 5.6301 5.2912 4.7565 4.0662 8.4365 6.9775 3.0036 7.0653 5.3861 1.8564 3.2994 1.1133 5.2055 11.2857 8.5014 7.0065 8.2509 7.6580 1.5797 4.6731 8.2240 4.7835 2.0090 3.1754 1.3025 2.2710 2.5889 6.2727 7.1087 6.4811 8.2976 5.8012 4.5847 3.1535 1.3565 1.0415 1.0824 6.5545 1.4598 5.2227 11.0823 1.0329 1.1032 1.1021 1.0997 1.0459 1.1038 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