Gaussian 09 GINC-KIMIK2027 CBGUSER 000145747 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.1044 0 1 AuxInfo=1/0/N:12,10,7,8,9,11,6,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.2/rA:20NNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1s4;s3s5s6;s2;s1;s2;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12622.inp" -scrdir="/scratch/" chk=000145747.chk nprocshared=4 mem=7GB #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 000145747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 2 2 2 2 2 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 10 12 12 12 7 10 13 8 12 14 8 11 9 10 9 11 11 19 20 8 9 15 16 17 18 1.3659 1.3699 1.0114 1.4047 1.4333 1.0135 1.352 1.3545 1.3716 1.3158 1.3548 1.3504 1.414 1.0106 1.0106 1.381 1.3884 1.0808 1.0947 1.0947 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 8 8 12 8 9 9 11 11 19 1 1 8 2 2 3 4 4 5 1 1 4 3 3 5 2 2 2 16 16 17 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 13 13 12 14 14 11 10 11 19 20 20 8 9 9 3 7 7 5 7 7 4 15 15 5 6 6 16 17 18 17 18 18 107.3936 126.5062 126.1003 123.0825 117.9685 118.9489 117.4395 104.6519 112.3916 119.4211 119.4168 121.1622 134.5213 104.6728 120.8059 120.8476 121.3319 117.8206 126.1721 111.1178 122.7102 112.164 121.8525 125.9835 128.8323 115.5563 115.6114 111.0862 111.0804 109.8811 108.9828 107.8478 107.8504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 7 7 13 13 12 12 14 14 8 8 8 14 14 14 11 11 8 8 10 10 9 9 11 11 9 9 19 19 20 20 1 1 9 9 1 1 8 8 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 12 12 8 8 11 11 9 9 10 10 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 8 9 8 9 4 15 4 15 3 7 3 7 16 17 18 16 17 18 2 7 5 6 5 7 1 15 4 7 3 6 3 5 3 5 2 3 2 3 4 5 4 5 -179.9957 0.0022 -0.0044 179.9935 0.0001 -179.998 -179.9913 0.0107 -0.0865 179.9136 -179.9941 0.006 60.7481 -60.7365 -179.994 -119.3451 119.1702 -0.0872 179.9952 -0.0049 0.0005 -179.986 179.9881 0.0038 -0.0023 179.9956 -179.9955 -0.0129 0.0083 179.9948 -179.9849 0.0268 -0.0377 179.974 -0.0022 179.9979 -179.9998 0.0003 -0.0037 -179.9888 179.9945 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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= 3916 NPrTT= 20376 LenC2= 3722 LenP2D= 13264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.26D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01251 0.01402 0.01507 0.01507 0.01629 0.01989 0.02068 0.02117 0.02183 0.02224 0.02240 0.02300 0.02317 0.02331 0.02412 0.07328 0.07711 0.14661 0.16000 0.16000 0.16000 0.16000 0.16000 0.16052 0.16102 0.21908 0.22849 0.23480 0.24934 0.25000 0.25000 0.25247 0.28502 0.34270 0.34311 0.34452 0.35898 0.37556 0.41234 0.43102 0.44706 0.45395 0.45742 0.45850 0.45887 0.46532 0.47281 0.48682 0.51373 0.52426 0.54059 0.54460 0.55657 0.62048 RFO step: Lambda=-6.29542123D-05 EMin= 1.25123179D-02 1 2 3 0.00202484 0.00000233 0.00000000 0.00000204 0.00000086 0.00000086 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 2.66060 2.64546 1.92449 2.61614 2.76775 1.92258 2.57175 2.61606 2.66315 2.53750 2.58372 2.58322 2.60699 1.91970 1.91827 2.69663 2.71143 2.05660 2.08857 2.08862 2.08648 1.85766 2.23203 2.19350 2.12973 2.07524 2.07821 2.06808 1.82821 1.97590 2.06947 2.08307 2.13065 2.37598 1.83567 2.07153 2.05813 2.16089 2.06417 2.20397 1.92469 2.15452 1.97855 2.12942 2.17521 2.23216 2.01346 2.03757 1.93992 1.94003 1.90160 1.87483 1.90338 1.90341 -3.14158 0.00000 -0.00005 3.14154 0.00000 -3.14157 -3.14154 0.00008 -0.00049 3.14114 -3.14106 0.00058 1.04350 -1.04387 3.14135 -2.09913 2.09669 -0.00127 -3.14153 0.00002 0.00001 -3.14153 -3.14159 0.00000 0.00000 3.14157 -3.14156 0.00003 -0.00003 3.14150 -3.14138 0.00026 -0.00028 3.14136 -0.00007 3.14156 3.14153 -0.00002 0.00000 3.14159 3.14158 -0.00001 0.00068 -0.00148 -0.00026 -0.00029 0.00156 -0.00019 0.00068 0.00084 0.00175 -0.00021 -0.00075 0.00023 0.00111 -0.00013 -0.00008 -0.00051 -0.00183 0.00008 -0.00028 -0.00028 -0.00064 0.00047 -0.00001 -0.00046 -0.00001 0.00033 -0.00033 -0.00021 0.00065 0.00027 0.00009 0.00017 -0.00026 0.00003 0.00049 -0.00052 0.00008 -0.00054 0.00046 -0.00006 -0.00100 0.00105 -0.00062 0.00024 0.00038 -0.00106 0.00009 0.00097 -0.00014 -0.00014 -0.00027 0.00001 0.00029 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00009 0.00000 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00006 -0.00004 -0.00001 -0.00001 -0.00009 -0.00008 0.00001 0.00007 -0.00001 0.00013 -0.00001 0.00000 -0.00006 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00009 0.00006 0.00001 0.00011 0.00003 0.00001 0.00001 -0.00002 -0.00006 0.00006 0.00001 0.00001 -0.00003 0.00003 0.00014 -0.00009 -0.00005 -0.00009 -0.00001 0.00009 -0.00002 0.00001 0.00000 0.00008 0.00008 0.00006 0.00002 -0.00013 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00158 -0.00234 -0.00048 -0.00139 0.00439 -0.00029 0.00152 0.00291 0.00468 -0.00021 -0.00221 0.00076 0.00087 -0.00015 -0.00017 -0.00032 -0.00350 0.00028 -0.00072 -0.00073 -0.00164 0.00132 0.00094 -0.00226 -0.00044 0.00316 -0.00273 0.00018 0.00182 0.00062 0.00043 0.00091 -0.00134 0.00157 0.00120 -0.00277 0.00019 -0.00167 0.00148 -0.00137 -0.00251 0.00389 -0.00183 0.00109 0.00074 -0.00340 -0.00012 0.00352 -0.00202 -0.00202 -0.00195 -0.00103 0.00365 0.00364 -0.00001 0.00002 0.00002 0.00005 -0.00003 -0.00002 -0.00005 -0.00005 0.00027 0.00029 0.00006 0.00008 -0.00211 0.00188 -0.00011 -0.00190 0.00209 0.00010 0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00007 -0.00011 -0.00016 0.00013 0.00009 0.00003 0.00005 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00155 -0.00238 -0.00048 -0.00133 0.00435 -0.00030 0.00151 0.00282 0.00460 -0.00021 -0.00215 0.00074 0.00100 -0.00016 -0.00017 -0.00038 -0.00353 0.00028 -0.00072 -0.00074 -0.00165 0.00133 0.00092 -0.00225 -0.00040 0.00307 -0.00267 0.00018 0.00193 0.00065 0.00044 0.00092 -0.00136 0.00151 0.00126 -0.00277 0.00019 -0.00170 0.00151 -0.00124 -0.00260 0.00384 -0.00192 0.00108 0.00083 -0.00342 -0.00010 0.00352 -0.00194 -0.00195 -0.00189 -0.00101 0.00352 0.00351 -0.00001 0.00002 0.00002 0.00005 -0.00003 -0.00002 -0.00005 -0.00005 0.00027 0.00029 0.00006 0.00008 -0.00204 0.00181 -0.00011 -0.00183 0.00202 0.00010 0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00007 -0.00011 -0.00015 0.00013 0.00009 0.00003 0.00005 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00000 2.66215 2.64308 1.92400 2.61481 2.77210 1.92228 2.57326 2.61888 2.66774 2.53730 2.58157 2.58397 2.60799 1.91955 1.91810 2.69625 2.70789 2.05688 2.08785 2.08788 2.08482 1.85899 2.23294 2.19125 2.12933 2.07831 2.07554 2.06827 1.83014 1.97656 2.06990 2.08400 2.12928 2.37749 1.83693 2.06877 2.05833 2.15919 2.06567 2.20273 1.92209 2.15836 1.97663 2.13050 2.17605 2.22874 2.01335 2.04109 1.93798 1.93809 1.89971 1.87381 1.90691 1.90692 -3.14159 0.00002 -0.00003 3.14158 -0.00003 -3.14159 -3.14159 0.00003 -0.00023 3.14143 -3.14099 0.00066 1.04146 -1.04206 3.14125 -2.10096 2.09871 -0.00117 -3.14152 0.00001 0.00000 -3.14159 -3.14158 0.00000 0.00002 3.14158 -3.14159 0.00002 -0.00001 3.14158 -3.14149 0.00011 -0.00015 3.14145 -0.00005 -3.14158 3.14153 0.00000 -0.00001 3.14156 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001835 0.000490 0.006065 0.002024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.150529e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 10 12 12 12 7 10 13 8 12 14 8 11 9 10 9 11 11 19 20 8 9 15 16 17 18 1.4079 1.3999 1.0184 1.3844 1.4646 1.0174 1.3609 1.3844 1.4093 1.3428 1.3672 1.367 1.3796 1.0159 1.0151 1.427 1.4348 1.0883 1.1052 1.1052 1.1041 -DE/DX = 0.0007|-DE/DX = -0.0015|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0016|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0008|-DE/DX = 0.0017|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0011|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0018|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006 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 7 7 10 8 8 12 8 9 9 11 11 19 1 1 8 2 2 3 4 4 5 1 1 4 3 3 5 2 2 2 16 16 17 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 13 13 12 14 14 11 10 11 19 20 20 8 9 9 3 7 7 5 7 7 4 15 15 5 6 6 16 17 18 17 18 18 106.436 127.8857 125.6783 122.0248 118.9025 119.0727 118.4925 104.7485 113.211 118.5716 119.3513 122.0771 136.1336 105.1764 118.69 117.9224 123.8096 118.268 126.2783 110.2766 123.4451 113.3625 122.0069 124.6306 127.8935 115.3625 116.744 111.1495 111.1558 108.9538 107.4197 109.0559 109.0575 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = 0.0011|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = 0.0001|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003 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 10 10 13 13 7 7 13 13 12 12 14 14 8 8 8 14 14 14 11 11 8 8 10 10 9 9 11 11 9 9 19 19 20 20 1 1 9 9 1 1 8 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 12 12 8 8 11 11 9 9 10 10 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 8 9 8 9 4 15 4 15 3 7 3 7 16 17 18 16 17 18 2 7 5 6 5 7 1 15 4 7 3 6 3 5 3 5 2 3 2 3 4 5 4 -179.9994 0.0001 -0.0027 179.9968 0.0 -179.9989 -179.9968 0.0043 -0.0282 179.9743 -179.9693 0.0332 59.7879 -59.8092 179.9864 -120.2711 120.1317 -0.0727 -179.9964 0.0012 0.0004 -179.9964 -179.9998 0.0002 -0.0002 179.9987 -179.998 0.0019 -0.0019 179.9948 -179.9879 0.0149 -0.016 179.9868 -0.0042 -180.0017 179.9964 -0.0012 -0.0002 179.9998 -180.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.1044 AuxInfo=1/0/N:12,10,7,8,9,11,6,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.2/rA:20NNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1s4;s3s5s6;s2;s1;s2;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.077423 0.000000 3.677746 2.397665 0.000000 2.228935 4.700920 4.081725 0.000000 3.484424 4.232828 2.439694 2.431059 0.000000 5.361694 4.739849 2.342257 4.760477 2.339607 0.000000 1.365854 2.428527 2.340445 2.276206 2.407491 4.034371 0.000000 2.533318 1.404725 1.352000 3.575778 2.828127 3.580926 1.380959 0.000000 2.180354 3.699975 2.722996 1.371577 1.354767 3.539510 1.388414 2.408030 0.000000 1.369919 4.371890 4.464677 1.315826 3.445459 5.661875 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0.06436 -0.03881 -0.19827 -0.00006 -0.44251 -0.32799 -0.00027 -0.09158 -0.08040 -0.08500 -0.20558 -0.00060 -0.42242 -0.22010 0.10406 -0.00067 -0.07383 -0.06457 -0.00015 -0.00055 -0.15988 -0.00063 0.07800 -0.16666 -0.00021 0.04846 0.11881 -0.22438 -0.00043 -0.54350 -0.25231 -0.64149 1.72069 1.22336 -0.30857 -0.17166 0.04714 -0.49582 1.04894 -1.49658 -0.59183 0.27308 -0.00148 0.29214 0.12482 -0.24000 0.14400 -0.43860 -0.32664 0.48484 -0.13172 -0.49168 0.08141 -0.30822 -0.39970 -0.03367 0.02721 -0.03544 -0.01038 -0.01949 0.01387 -0.01647 -0.01891 -0.01240 0.00577 0.01408 -0.03258 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 H 1S 2S 14 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15910 0.83109 0.83347 0.69862 0.99273 1.00578 1.15227 0.09601 0.14381 0.45845 1.15905 0.83128 0.81340 0.70821 0.95712 0.95488 1.22168 0.08552 0.15090 0.50098 1.15955 0.83053 0.87222 0.70244 1.14169 0.91068 0.93857 0.28798 -0.10165 0.32231 1.15974 0.83030 0.89033 0.72947 1.04307 1.01829 0.88149 0.15018 0.02143 0.28396 1.15966 0.83040 0.88399 0.71412 0.96066 1.07993 0.92103 -0.04706 0.20106 0.29370 1.15908 0.83138 0.81965 0.72905 0.98177 0.95129 1.21327 0.16729 0.19335 0.56319 1.17403 0.81403 0.75180 0.24810 0.92281 0.86929 0.92057 -0.03174 0.02510 0.23345 1.17432 0.81410 0.77201 0.21058 0.91103 0.86480 0.80931 0.13093 -0.07404 0.17797 1.17424 0.81402 0.77395 0.31741 0.88367 0.91410 0.83189 0.01461 0.13261 0.21586 1.17434 0.81416 0.77802 0.42198 0.88566 0.89465 0.82056 0.11178 0.15520 0.20966 1.17440 0.81435 0.77959 0.24541 0.88549 0.85807 0.79964 0.23671 0.08198 0.19692 1.17419 0.81443 0.73628 0.67570 0.77830 0.96292 0.97273 0.07696 0.19416 0.23558 0.49697 0.20785 0.50357 0.20863 0.51576 0.22204 0.51376 0.23719 0.51377 0.23728 0.51587 0.27748 0.49259 0.18488 0.49474 0.19323 3.0280 -6.2119 -0.0003 6.9106 -69.8464 -49.8283 -72.7647 10.2320 -0.0039 0.0085 -5.6999 14.3182 -8.6183 10.2320 -0.0039 0.0085 14.6545 -4.7331 0.0043 16.3194 -29.5103 0.0036 -5.4080 1.3234 0.0116 0.0130 -1381.3526 -795.0244 -78.8712 84.7449 0.0282 81.3450 0.0213 0.0060 0.0028 -340.1147 -260.4229 -216.9650 0.0428 0.0180 -1.6878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.1044 AuxInfo=1/0/N:12,10,7,8,9,11,6,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.2/rA:20NNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1s4;s3s5s6;s2;s1;s2;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.217120 0.000000 3.775500 2.352265 0.000000 2.292094 4.813802 4.157013 0.000000 3.575799 4.258759 2.471780 2.477024 0.000000 5.442264 4.687245 2.335753 4.804778 2.338610 0.000000 1.407927 2.480198 2.393293 2.333730 2.467888 4.076267 0.000000 2.629738 1.384400 1.360912 3.664321 2.875562 3.585336 1.426993 0.000000 2.258027 3.759372 2.760987 1.409277 1.367243 3.546390 1.434826 2.461891 0.000000 1.399916 4.512716 4.550276 1.342788 3.509682 5.721178 2.248861 3.668951 2.180055 0.000000 4.064670 3.616617 1.384359 3.637396 1.366983 1.379559 2.697429 2.359242 2.282807 4.418209 0.000000 4.678074 1.464628 2.798629 6.135856 5.150850 4.916683 3.824260 2.492418 4.950593 5.949471 4.182722 0.000000 1.018395 3.217379 4.363592 3.259733 4.537975 6.256527 2.186407 3.067703 3.254640 2.158677 4.880020 4.654866 0.000000 2.950254 1.017384 3.270847 4.919166 4.859814 5.596545 2.686400 2.076804 4.102652 4.340335 4.430702 2.151355 2.640659 0.000000 2.181558 5.398196 5.627017 2.156024 4.529865 6.784019 3.287682 4.684823 3.237687 1.088308 5.497198 6.857467 2.572482 5.078151 0.000000 5.152450 2.129497 2.797006 6.401180 5.176696 4.659904 4.180293 2.823060 5.152523 6.344582 4.103290 1.105226 5.227420 2.887264 7.291359 0.000000 5.152159 2.129592 2.797746 6.401141 5.177111 4.660756 4.180278 2.823306 5.152659 6.344340 4.103951 1.105249 5.226955 2.886685 7.291018 1.781710 0.000000 5.198700 2.101120 3.879574 6.914785 6.166764 6.020537 4.581292 3.385201 5.831776 6.551448 5.262931 1.104116 4.963387 2.322798 7.364378 1.799285 1.799322 0.000000 5.956934 5.604514 3.261358 4.929445 2.502223 1.015864 4.668908 4.414560 3.852953 6.011846 2.067768 5.917969 6.848390 6.471305 7.026121 5.658434 5.659286 7.022057 0.000000 6.041747 4.724875 2.497095 5.681903 3.262631 1.015103 4.638071 3.854237 4.354474 6.491061 2.075201 4.643394 6.763126 5.705812 7.571773 4.285285 4.286403 5.724166 1.776985 0.000000 1.2646227 0.9227739 0.5353009 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= 134 134 134 134 134 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 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= 3916 NPrTT= 20376 LenC2= 3710 LenP2D= 13171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.39D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -561.038993650341 -561.100775275620 -0.061781625280 -561.156240001290 -0.055464725670 -560.783241051577 0.372998949713 -561.196122704716 -0.412881653139 -561.230910385421 -0.034787680705 -561.232068793743 -0.001158408323 -561.232092661734 -0.000023867991 -561.232098770518 -0.000006108783 -561.232100385656 -0.000001615138 -561.232125045509 -0.000024659852 -561.232125242631 -0.000000197122 -561.232125201947 0.000000040684 -561.232125273260 -0.000000071313 -561.232125275903 -0.000000002643 -561.232125276010 -0.000000000107 -561.232125276043 -0.000000000033 -561.232125276043 0.000000000000 -561.232125276 18 5.594986856984e+02 -2.684458881384e+03 8.760453022714e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19129963e+00 -2.44394278e+00 -1.30642699e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000858670 -0.039483714 -0.000001910 -0.023176827 0.015387831 0.000018683 0.020110485 -0.017010532 -0.000001085 -0.028644613 0.021313139 0.000000476 -0.006806497 0.009570950 0.000015726 -0.007470332 -0.021968399 0.000014722 0.000152833 -0.011620365 0.000020050 0.034464405 -0.018100445 0.000015133 0.005170777 0.037230096 -0.000023922 -0.020346575 -0.018344461 -0.000001724 0.012754749 0.049330794 -0.000029786 0.013657802 -0.000744694 0.000002066 -0.001510626 -0.006444836 0.000003090 -0.001880110 -0.002352836 -0.000000129 -0.005120267 -0.001768245 -0.000002496 0.004383387 0.005124169 0.003909759 0.004401696 0.005126316 -0.003941735 0.000859366 -0.006211183 0.000005059 -0.004436682 0.002149025 -0.000000435 0.004295697 -0.001182608 -0.000001545 0.049330794 0.014061357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -561.244287715015 -561.244527088220 -0.000239373205 -561.244495125676 0.000031962544 -561.244542179569 -0.000047053893 -561.244543292575 -0.000001113006 -561.244559438835 -0.000016146260 -561.244559225512 0.000000213323 -561.244559644895 -0.000000419383 -561.244559692497 -0.000000047602 -561.244559709029 -0.000000016532 -561.244559709408 -0.000000000379 -561.244559709418 -0.000000000010 -561.244559709433 -0.000000000015 -561.244559709 13 5.587613468714e+02 -2.665041943744e+03 8.669085301567e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -14.065751 -14.033352 -13.996834 -13.988170 -13.984135 -13.972929 -9.991356 -9.988833 -9.967347 -9.952072 -9.942817 -9.932392 -0.944247 -0.905481 -0.870837 -0.817680 -0.800592 -0.782066 -0.695903 -0.645015 -0.595176 -0.583003 -0.555925 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31.471653 31.493671 31.532537 31.569962 31.585517 22.045267 22.046394 22.046097 22.046775 22.045814 22.046015 15.956841 15.958725 15.955585 15.954181 15.953158 15.958516 1.784486 1.855546 1.905725 2.053903 1.967155 2.117898 1.812570 1.612731 1.694419 1.726528 1.733492 1.392960 1.566128 1.697615 1.522032 1.549464 1.738565 1.087491 1.634379 1.104997 1.735283 1.148597 1.275833 1.308731 1.536483 1.958470 1.533841 1.952990 1.736720 1.885689 1.736585 1.842684 1.912803 1.998929 1.285738 1.283985 1.422604 1.303211 1.548343 2.260777 1.271294 1.346895 1.588967 1.756011 1.550863 0.991449 1.904620 1.602117 1.126710 1.670410 1.303627 2.402800 1.933151 1.284537 1.644899 1.723599 1.266045 1.535007 2.027881 1.740767 1.407880 1.524751 2.804116 2.614816 1.432654 1.954800 2.843139 2.418766 1.618042 1.910628 2.925566 2.715816 2.513438 2.030767 2.496284 2.011486 3.369380 2.085712 2.831494 2.062511 2.761660 2.047662 2.054106 2.077812 2.366374 2.079550 2.476732 2.604364 2.860325 2.701339 2.655505 2.885329 2.631651 2.817048 2.791221 2.808892 3.042943 2.527064 2.591894 2.501685 2.764867 2.711654 2.665630 2.869473 2.523244 2.753530 3.587167 3.806798 3.854008 4.003729 4.056721 4.144945 57.407684 57.403155 57.396868 57.391870 57.403540 57.390746 80.072141 80.071325 80.072166 80.069729 80.073265 80.068512 5.587613468714D+02 PT309S 2017-07-20T00:33:19.000+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 N N N N N N C C C C C C H H H H H H H H -0.371342 -0.383009 -0.064332 -0.008265 0.002521 -0.609304 0.072557 0.208974 -0.072362 -0.266005 -0.072555 -0.621255 0.295179 0.287795 0.262199 0.249050 0.248948 0.206655 0.322523 0.312029 0.00000 -13.97293 -9.99136 -9.98883 -9.96735 -9.95207 -9.94282 -9.93239 -0.94425 -0.90548 -0.87084 -0.81768 -0.80059 -0.78207 -0.69590 -0.64501 -0.59518 -0.58300 -0.55592 -0.53969 -0.49712 -0.47907 -0.44992 -0.43184 -0.41941 -0.41424 -0.40046 -0.39053 -0.38124 -0.35821 -0.35442 -0.30944 -0.26770 -0.24898 -0.23225 -0.21778 -0.20482 -0.18891 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-0.56711 -0.33695 0.00315 -0.19455 -0.26458 -0.31376 -0.00015 -0.29127 -0.27689 -0.17208 0.00003 -0.11063 0.21345 0.16468 -0.00033 0.27780 -0.17290 -0.24202 -0.10798 -0.00073 -0.11969 -0.00002 0.20422 0.00047 0.04399 -0.00055 -0.17363 -0.00006 -0.00437 -0.18056 -0.29118 -0.00014 -0.47847 -0.65188 0.48331 1.90352 -0.88713 -0.47713 -0.07759 -0.04529 0.69845 0.52663 -1.63383 -0.53612 -0.28599 0.00000 0.25356 0.17794 0.14904 0.09687 -0.37675 -0.47053 0.50772 0.03764 -0.49200 -0.05160 -0.36477 -0.34281 -0.03417 0.02662 -0.03656 -0.00642 -0.01683 0.01238 -0.01428 -0.01365 -0.01363 0.00548 0.00823 -0.03294 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 H 1S 2S 14 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15917 0.83111 0.82992 0.72584 0.97269 0.99261 1.14767 0.11661 0.15829 0.46742 1.15907 0.83126 0.81454 0.71684 0.94957 0.96104 1.21467 0.09828 0.14630 0.49470 1.15961 0.83049 0.87268 0.72659 1.12618 0.89962 0.94212 0.30069 -0.08091 0.33562 1.15986 0.83022 0.89532 0.76411 1.01678 1.00470 0.87511 0.15653 0.04658 0.29423 1.15969 0.83040 0.88303 0.72781 0.94620 1.07365 0.92685 -0.04156 0.21257 0.30423 1.15906 0.83137 0.82104 0.72311 0.98566 0.96262 1.20885 0.17013 0.18653 0.54676 1.17415 0.81416 0.74488 0.30992 0.88877 0.84629 0.91184 -0.04343 0.02105 0.24966 1.17437 0.81413 0.77372 0.22414 0.89829 0.86376 0.80188 0.10531 -0.06811 0.18426 1.17434 0.81410 0.77165 0.36226 0.86542 0.89647 0.81657 0.00129 0.13662 0.22339 1.17442 0.81420 0.77894 0.42863 0.87875 0.87374 0.81171 0.11042 0.14007 0.22113 1.17443 0.81436 0.78093 0.24171 0.87890 0.85838 0.79341 0.22133 0.08715 0.19729 1.17426 0.81443 0.73570 0.68257 0.75879 0.95707 0.96677 0.08016 0.19646 0.23650 0.49234 0.21180 0.50001 0.20838 0.51184 0.22929 0.50895 0.24140 0.50895 0.24147 0.51239 0.28587 0.48902 0.18221 0.49089 0.18969 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N N N N C C C C C C H H H H H H H H -0.401317 -0.386264 -0.112689 -0.043452 -0.022876 -0.595115 0.082706 0.228241 -0.062132 -0.232029 -0.047888 -0.602697 0.295866 0.291616 0.258872 0.249652 0.249578 0.201740 0.328773 0.319414 0.00000 1.32475051e+00 -2.32135168e+00 -3.59358911e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3672 -5.9003 -0.0009 6.7935 -68.4457 -49.0235 -73.4189 11.3803 -0.0015 0.0054 -4.8163 14.6059 -9.7895 11.3803 -0.0015 0.0054 18.3808 -3.2400 0.0193 18.1143 -29.7608 0.0041 -4.1571 2.8351 0.0041 0.0108 -1437.9846 -770.5201 -80.2758 89.7812 0.0750 82.7684 0.0248 0.0775 -0.0052 -345.4540 -276.4200 -214.0810 0.0075 0.0214 -3.5261 0 -561.2445597 5.013E-9 8.575E-4 -3.5808349,10.8591133,-7.2782784,8.4610074,-0.0011428,0.003993 C01 [X(C6H8N6)] 1.3247505 -2.3213517 -0.0003594 @ -0.001199616 0.000596650 -0.000000933 -0.002425671 0.000022174 -0.000007581 0.000695001 -0.000389364 -0.000001861 -0.000992017 -0.001152289 0.000001811 -0.000898001 -0.001404666 -0.000001278 0.000717725 0.000567422 0.000006735 -0.000892751 0.000932514 0.000000250 -0.000573242 0.000032900 0.000002896 0.004144334 0.000403633 0.000000449 0.000391903 -0.000940504 0.000000054 -0.000771250 0.000995080 -0.000002404 0.002524179 -0.000633494 0.000001716 -0.000268304 0.000230391 0.000002097 0.000389482 0.000019816 0.000000828 -0.000034515 -0.000090773 -0.000000872 -0.000233695 0.000060616 -0.000284917 -0.000234347 0.000058279 0.000287525 -0.000493620 0.000483180 -0.000000692 0.000226304 -0.000012779 -0.000002178 -0.000071900 0.000221213 -0.000001646 156.1044 AuxInfo=1/0/N:12,10,7,8,9,11,6,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.2/rA:20NNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1s4;s3s5s6;s2;s1;s2;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000145747 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.1044 0 1 AuxInfo=1/0/N:12,10,7,8,9,11,6,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.2/rA:20NNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1s4;s3s5s6;s2;s1;s2;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3263.inp" -scrdir="/scratch/" chk=000145747-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 2 2 2 2 2 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 (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| 0.004072 0.000853 0.007547 0.002903 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.819484e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.1275068596 136 320 136 43 43 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 0 156.1044 AuxInfo=1/0/N:12,10,7,8,9,11,6,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.2/rA:20NNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1s4;s3s5s6;s2;s1;s2;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.217120 0.000000 3.775500 2.352265 0.000000 2.292095 4.813803 4.157013 0.000000 3.575800 4.258759 2.471779 2.477025 0.000000 5.442264 4.687244 2.335753 4.804778 2.338610 0.000000 1.407927 2.480198 2.393292 2.333730 2.467888 4.076267 0.000000 2.629737 1.384400 1.360913 3.664321 2.875563 3.585336 1.426992 0.000000 2.258027 3.759372 2.760986 1.409278 1.367244 3.546389 1.434825 2.461891 0.000000 1.399916 4.512716 4.550276 1.342788 3.509683 5.721178 2.248861 3.668950 2.180055 0.000000 4.064670 3.616617 1.384359 3.637396 1.366983 1.379559 2.697429 2.359243 2.282807 4.418209 0.000000 4.678074 1.464628 2.798630 6.135856 5.150850 4.916683 3.824260 2.492419 4.950593 5.949471 4.182722 0.000000 1.018395 3.217379 4.363592 3.259733 4.537975 6.256527 2.186408 3.067703 3.254640 2.158677 4.880020 4.654866 0.000000 2.950254 1.017384 3.270847 4.919166 4.859814 5.596545 2.686400 2.076804 4.102652 4.340335 4.430702 2.151356 2.640659 0.000000 2.181558 5.398197 5.627016 2.156023 4.529866 6.784018 3.287682 4.684823 3.237687 1.088308 5.497198 6.857467 2.572483 5.078151 0.000000 5.152449 2.129496 2.797006 6.401180 5.176696 4.659904 4.180293 2.823060 5.152522 6.344582 4.103289 1.105227 5.227420 2.887265 7.291359 0.000000 5.152159 2.129592 2.797746 6.401141 5.177110 4.660756 4.180277 2.823306 5.152658 6.344339 4.103950 1.105249 5.226954 2.886685 7.291017 1.781709 0.000000 5.198699 2.101119 3.879574 6.914785 6.166764 6.020536 4.581291 3.385201 5.831775 6.551447 5.262931 1.104115 4.963387 2.322798 7.364378 1.799285 1.799321 0.000000 5.956934 5.604514 3.261358 4.929445 2.502223 1.015864 4.668908 4.414561 3.852953 6.011846 2.067768 5.917969 6.848390 6.471305 7.026121 5.658434 5.659286 7.022056 0.000000 6.041747 4.724875 2.497095 5.681904 3.262630 1.015102 4.638071 3.854238 4.354474 6.491061 2.075201 4.643394 6.763127 5.705813 7.571773 4.285285 4.286403 5.724166 1.776985 0.000000 C6H8N6 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 0 156.1044 AuxInfo=1/0/N:12,10,7,8,9,11,6,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.2/rA:20NNN2N2N2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1s4;s3s5s6;s2;s1;s2;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 1.2646226 0.9227740 0.5353009 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= 3916 NPrTT= 20376 LenC2= 3710 LenP2D= 13171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.39D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -561.061826366686 -561.118458427947 -0.056632061261 -561.165029010653 -0.046570582705 -560.839163311681 0.325865698971 -561.214746992815 -0.375583681134 -561.243266937299 -0.028519944484 -561.244548318458 -0.001281381159 -561.244575585634 -0.000027267176 -561.244579929718 -0.000004344084 -561.244581363944 -0.000001434226 -561.244566725479 0.000014638465 -561.244566945547 -0.000000220069 -561.244566906795 0.000000038752 -561.244566985975 -0.000000079179 -561.244566988903 -0.000000002928 -561.244566989018 -0.000000000115 -561.244566989043 -0.000000000025 -561.244566989055 -0.000000000011 -561.244566989 18 5.587612951420e+02 -2.665041791971e+03 8.669084229799e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. 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= 9316 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= 6.35D-15 1.59D-09 XBig12= 3.35D+02 1.10D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 1.15D+02 1.74D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 6.71D-01 9.41D-02. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 5.21D-04 2.81D-03. 45 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 1.02D-07 3.39D-05. 10 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 4.86D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 7.01D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.914 -6.381 133.813 -0.010 -0.001 48.381 281.279 -2.430 286.948 -0.016 0.004 72.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT642.200S 2017-07-21T13:25:22.000+02:00 -14.06575 -14.03336 -13.99683 -13.98817 -13.98413 -13.97293 -9.99136 -9.98883 -9.96735 -9.95208 -9.94282 -9.93239 -0.94425 -0.90548 -0.87084 -0.81768 -0.80059 -0.78207 -0.69591 -0.64502 -0.59518 -0.58300 -0.55593 -0.53969 -0.49712 -0.47907 -0.44993 -0.43184 -0.41941 -0.41424 -0.40046 -0.39054 -0.38124 -0.35821 -0.35442 -0.30944 -0.26770 -0.24898 -0.23225 -0.21779 -0.20482 -0.18891 -0.16999 -0.05300 -0.00725 0.00955 0.00965 0.06543 0.08366 0.09230 0.10520 0.11416 0.12088 0.12757 0.14569 0.16106 0.17189 0.17760 0.18921 0.21304 0.21961 0.22373 0.22949 0.25374 0.26130 0.26402 0.27876 0.29519 0.29549 0.30592 0.31845 0.32675 0.34462 0.35043 0.37902 0.38254 0.39451 0.39558 0.41238 0.42016 0.44371 0.45335 0.46915 0.48635 0.51242 0.51479 0.52628 0.55078 0.57426 0.57506 0.59431 0.61712 0.62822 0.64406 0.66014 0.68761 0.71466 0.73432 0.74347 0.77418 0.79437 0.80089 0.82924 0.84262 0.87103 0.89094 0.92837 0.93915 0.95562 1.01935 1.03601 1.05617 1.08098 1.11035 1.14128 1.15714 1.17622 1.22258 1.33564 1.38697 1.40692 1.43179 1.52815 1.56086 22.34051 22.44525 22.49773 22.54164 22.59041 22.69773 31.45762 31.47165 31.49367 31.53253 31.56996 31.58552 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 N N N N N N C C C C C C H H H H H H H H -0.401319 -0.386263 -0.112631 -0.043470 -0.022853 -0.595120 0.082657 0.228233 -0.062192 -0.232007 -0.047852 -0.602705 0.295864 0.291622 0.258874 0.249657 0.249584 0.201731 0.328774 0.319415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N N C C C C C C -0.105454 -0.094641 -0.112631 -0.043470 -0.022853 0.053069 0.082657 0.228233 -0.062192 0.026868 -0.047852 0.098267 0.00000 -1.23025185e+00 -2.37281363e+00 3.60255550e-04 1.43914140e+02 -6.38074856e+00 1.33812715e+02 -9.64873791e-03 -5.31594051e-04 4.83808468e+01 -14.2005 -0.0007 0.0003 0.0008 2.6113 10.8087 72.8249 96.7836 120.9561 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 72.2816 96.7528 120.9525 168.1972 209.1696 214.3518 278.7557 303.6149 358.1895 369.5075 410.3288 471.4795 519.8035 524.6750 531.3079 595.5308 605.4102 661.9178 688.0907 716.6916 776.8276 780.0277 815.1075 901.3597 971.7495 987.6548 1058.8044 1080.5744 1126.1764 1129.0103 1165.1402 1205.2389 1271.1005 1306.4268 1334.2940 1362.7279 1409.5694 1425.3386 1447.3586 1453.9056 1463.4219 1483.6140 1502.9454 1552.8141 1594.3225 1621.9865 2980.4058 3060.4632 3091.7740 3231.3097 3567.0597 3588.2349 3602.8425 3729.1646 1.3459 2.2245 3.2866 3.2853 3.1742 3.8797 1.7399 3.6405 6.3995 3.3785 1.1929 6.2477 1.2048 1.1985 8.3823 5.8341 2.6764 6.2060 4.1196 11.6243 6.0612 8.8853 1.6081 7.5143 3.9164 3.4257 2.3339 1.9113 1.2782 3.7228 1.9103 2.3131 2.7100 8.3373 3.5545 2.3731 2.8727 2.5028 1.4695 1.0414 2.2710 2.1296 1.2601 8.0103 1.6924 4.2366 1.0337 1.1013 1.1012 1.0983 1.0438 1.0817 1.0781 1.1060 0.0041 0.0123 0.0283 0.0548 0.0818 0.1050 0.0797 0.1977 0.4838 0.2718 0.1183 0.8183 0.1918 0.1944 1.3941 1.2191 0.5780 1.6020 1.1492 3.5179 2.1550 3.1852 0.6295 3.5970 2.1789 1.9688 1.5416 1.3149 0.9551 2.7958 1.5280 1.9797 2.5798 8.3839 3.7285 2.5965 3.3629 2.9958 1.8138 1.2970 2.8656 2.7618 1.6771 11.3799 2.5345 6.5669 5.4098 6.0775 6.2017 6.7567 7.8250 8.2060 8.2449 9.0623 1.4734 1.1017 10.9707 0.1074 2.5725 26.6421 50.7755 5.7896 9.5801 12.0130 305.8863 1.6402 38.1569 145.6264 0.3979 1.1693 0.7102 3.5260 1.8152 5.0565 5.1241 0.9966 33.0664 1.1732 7.7071 10.0190 1.4384 17.9418 1.6099 31.0321 1.2741 5.9558 28.1271 92.7650 6.8140 90.0357 20.4968 40.3610 15.1197 12.2979 31.7058 131.3910 13.6712 527.5544 321.8945 438.8832 68.7109 31.4727 25.0925 2.3029 103.8100 23.2933 42.4862 42.9686 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 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