Gaussian 09 GINC-KIMIK2034 CBGUSER 000087283 EM64L-G09RevD.01 16-Jun-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 162.12709999999998 0 1 AuxInfo=1/0/N:12,11,10,9,13,7,8,6,5,4,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2/rA:22NN2N1C3C3C3C3C3CC3C3CC2HHHHHHHHH/rB:;;s1s2;s1;s4;s1;s2s5;s5;s6;s7s10;s6;s3s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7441.inp" -scrdir="/scratch/" chk=000087283.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 000087283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 12 4 5 7 4 8 13 6 8 9 10 12 11 14 15 13 16 17 11 18 19 20 21 22 1.3919 1.3713 1.3891 1.3189 1.371 1.1605 1.4406 1.3743 1.4748 1.3548 1.5067 1.3408 1.0824 1.0806 1.4797 1.0974 1.095 1.4538 1.086 1.0832 1.095 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 4 5 4 1 1 2 1 1 8 4 4 10 1 1 11 2 2 5 5 5 5 13 13 16 6 6 11 7 7 10 6 6 6 20 20 21 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 7 7 8 2 6 6 8 9 9 10 12 12 11 14 14 5 15 15 13 16 17 16 17 17 11 18 18 10 19 19 20 21 22 21 22 22 106.9603 123.7154 129.3243 105.4203 111.0179 117.9509 131.0312 105.3134 123.8739 130.8126 117.5579 122.6763 119.7658 118.8465 119.1622 121.9907 111.2881 121.0947 127.6172 111.4658 109.1254 111.839 108.5521 110.0721 105.5617 122.7701 121.1396 116.0903 119.1592 121.8709 118.9698 112.453 110.1385 110.1416 107.7868 107.7938 108.4001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 3 3 13 13 9 9 22 22 -1 -2 179.1172 estimate D2E/DX2|estimate D2E/DX2 179.8514 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 5 5 7 7 4 4 7 7 4 4 5 5 8 8 4 4 1 1 2 2 1 1 9 9 1 1 1 8 8 8 4 4 12 12 4 4 4 10 10 10 1 1 14 14 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 4 4 8 8 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 2 6 2 6 8 9 8 9 11 14 11 14 1 6 5 15 10 12 10 12 2 15 2 15 13 16 17 13 16 17 11 18 11 18 20 21 22 20 21 22 10 19 10 19 7 19 7 19 0.0102 179.9968 -179.9887 -0.0021 -0.0017 -179.9829 179.9971 0.016 0.005 -179.7413 -179.9936 0.26 -0.0141 -179.9984 0.0132 -179.9924 -0.0027 -179.9967 179.9806 -0.0133 -0.007 179.999 179.9723 -0.0217 -89.9981 150.12 33.7046 90.026 -29.8559 -146.2714 0.0047 -179.9999 179.9989 -0.0058 179.9905 59.7519 -59.7599 -0.0033 -120.2419 120.2462 -0.003 -179.8774 179.7359 -0.1385 -0.0019 179.8762 -179.9975 -0.1194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4394 LenP2D= 15621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.95D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00677 0.01486 0.01567 0.01782 0.01807 0.01986 0.02000 0.02043 0.02164 0.02279 0.02356 0.02428 0.02499 0.05569 0.07107 0.07251 0.07441 0.07961 0.08184 0.13252 0.15750 0.16000 0.16000 0.16002 0.16018 0.16066 0.16221 0.16455 0.21368 0.21851 0.22676 0.23809 0.24118 0.24407 0.25172 0.25822 0.31751 0.33756 0.34016 0.34230 0.34259 0.34323 0.34525 0.34806 0.35295 0.35615 0.35744 0.35923 0.36892 0.38201 0.40956 0.44765 0.47283 0.49164 0.50256 0.53323 0.54583 0.58334 1.24239 RFO step: Lambda=-1.16201703D-06. 1 2 3 0.00238989 0.00000461 0.00000000 0.00000306 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.71370 2.65340 2.62898 2.57829 2.62351 2.25431 2.70175 2.65546 2.84351 2.64617 2.85357 2.62036 2.06335 2.05827 2.80291 2.08774 2.09777 2.71379 2.06907 2.06534 2.08418 2.08835 2.08834 1.86250 2.12912 2.29157 1.83709 1.92890 2.08610 2.26819 1.83758 2.15518 2.29015 2.05373 2.07088 2.15857 2.06800 2.05659 2.15843 1.95870 2.11299 2.21149 1.99104 1.89360 1.94838 1.88953 1.88015 1.85562 2.11933 2.08348 2.08037 2.11008 2.07216 2.10092 1.94045 1.93355 1.93197 1.90101 1.90028 1.85416 3.13470 3.15277 -0.00003 3.13896 3.14056 -0.00363 0.00218 -3.11653 -3.13828 0.02619 0.00593 -3.11701 -3.13694 0.02331 -0.00215 -3.14080 0.00367 -3.13862 -0.00145 3.13825 3.13697 -0.00652 -0.00370 3.13863 3.11251 -0.02834 -1.11887 3.05670 1.01756 2.05207 -0.05554 -2.09468 0.00409 3.14076 -3.13550 0.00116 3.13844 1.02196 -1.03027 -0.00517 -2.12165 2.10931 -0.00322 -3.13738 3.11855 -0.01560 -0.00183 3.13220 -3.13850 -0.00447 0.00001 -0.00012 -0.00005 0.00001 0.00007 -0.00003 -0.00009 -0.00028 -0.00014 -0.00012 -0.00006 -0.00013 -0.00003 -0.00001 -0.00006 -0.00001 0.00000 -0.00022 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00007 -0.00003 0.00009 -0.00013 0.00004 0.00001 -0.00005 0.00009 0.00018 -0.00027 -0.00003 -0.00018 0.00021 -0.00007 -0.00006 0.00013 0.00006 -0.00006 -0.00001 0.00012 -0.00012 -0.00008 0.00005 -0.00003 0.00006 0.00001 -0.00006 0.00004 0.00010 -0.00009 -0.00001 0.00006 -0.00005 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 0.00000 0.00004 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00002 0.00005 -0.00001 0.00002 -0.00004 0.00001 -0.00005 -0.00001 0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00009 0.00021 0.00011 -0.00006 0.00021 0.00019 0.00002 0.00012 0.00018 -0.00003 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00007 0.00005 0.00003 0.00004 0.00002 0.00009 0.00002 0.00002 -0.00007 0.00006 0.00001 -0.00008 0.00015 -0.00003 -0.00012 -0.00004 0.00049 -0.00047 0.00001 -0.00019 0.00018 -0.00012 -0.00020 0.00032 0.00004 -0.00008 0.00005 0.00023 -0.00025 0.00009 -0.00009 -0.00004 0.00005 0.00001 0.00014 -0.00015 0.00008 0.00020 -0.00028 -0.00009 0.00002 0.00003 0.00006 0.00005 -0.00007 -0.00086 0.00022 0.00008 0.00008 0.00029 0.00029 0.00002 0.00066 -0.00022 0.00042 -0.00029 -0.00041 -0.00002 -0.00014 -0.00014 -0.00014 0.00016 0.00025 -0.00008 -0.00002 -0.00008 -0.00002 -0.00011 -0.00021 -0.00080 -0.00090 0.00120 0.00135 0.00139 0.00201 0.00216 0.00220 -0.00011 -0.00009 -0.00017 -0.00015 -0.00015 -0.00018 -0.00013 -0.00009 -0.00011 -0.00006 0.00010 0.00009 0.00021 0.00020 0.00010 0.00012 0.00008 0.00010 0.00011 -0.00029 -0.00006 0.00011 0.00007 -0.00007 -0.00015 -0.00055 -0.00036 -0.00012 -0.00016 -0.00018 -0.00007 -0.00002 -0.00019 -0.00004 -0.00001 -0.00049 -0.00007 0.00005 -0.00012 -0.00006 -0.00004 -0.00026 -0.00005 0.00031 -0.00037 0.00020 0.00008 -0.00028 0.00024 0.00068 -0.00096 -0.00011 -0.00066 0.00077 -0.00024 -0.00034 0.00057 0.00020 -0.00022 0.00002 0.00058 -0.00060 -0.00047 0.00052 -0.00024 0.00022 -0.00001 -0.00035 0.00036 0.00033 -0.00053 0.00019 0.00046 -0.00035 -0.00025 0.00024 0.00024 -0.00036 0.00039 -0.00004 -0.00071 0.00023 -0.00159 -0.00065 -0.00097 0.00100 0.00002 0.00199 0.00076 0.00090 -0.00036 -0.00023 0.00209 0.00103 -0.00280 -0.00047 0.00013 -0.00007 0.00128 0.00108 0.00237 -0.00011 0.00022 -0.00226 0.00120 0.00058 0.00095 0.00370 0.00308 0.00345 0.00026 -0.00023 0.00047 -0.00002 -0.00034 -0.00072 0.00010 -0.00055 -0.00093 -0.00011 -0.00036 0.00003 -0.00052 -0.00012 -0.00015 -0.00055 0.00034 -0.00006 0.00019 -0.00007 0.00005 0.00005 0.00028 0.00012 -0.00013 -0.00043 -0.00018 -0.00015 -0.00015 -0.00014 -0.00006 0.00000 -0.00020 0.00003 0.00005 -0.00047 -0.00003 0.00007 -0.00002 -0.00004 -0.00001 -0.00032 0.00001 0.00032 -0.00045 0.00035 0.00005 -0.00039 0.00020 0.00116 -0.00143 -0.00010 -0.00085 0.00095 -0.00036 -0.00054 0.00090 0.00024 -0.00030 0.00006 0.00081 -0.00084 -0.00039 0.00043 -0.00028 0.00027 -0.00001 -0.00021 0.00021 0.00041 -0.00032 -0.00009 0.00037 -0.00032 -0.00022 0.00030 0.00029 -0.00043 -0.00047 0.00018 -0.00064 0.00030 -0.00130 -0.00036 -0.00095 0.00166 -0.00020 0.00241 0.00046 0.00049 -0.00039 -0.00036 0.00195 0.00089 -0.00264 -0.00022 0.00005 -0.00009 0.00120 0.00106 0.00226 -0.00033 -0.00058 -0.00316 0.00240 0.00193 0.00234 0.00571 0.00524 0.00565 0.00015 -0.00032 0.00029 -0.00018 -0.00049 -0.00090 -0.00003 -0.00064 -0.00105 -0.00017 -0.00026 0.00012 -0.00030 0.00007 -0.00005 -0.00043 0.00042 0.00004 2.71390 2.65332 2.62903 2.57834 2.62379 2.25442 2.70162 2.65503 2.84333 2.64602 2.85342 2.62022 2.06329 2.05827 2.80271 2.08777 2.09781 2.71332 2.06904 2.06541 2.08416 2.08832 2.08833 1.86218 2.12912 2.29188 1.83663 1.92925 2.08615 2.26779 1.83778 2.15634 2.28872 2.05363 2.07004 2.15952 2.06765 2.05605 2.15933 1.95894 2.11269 2.21156 1.99185 1.89275 1.94799 1.88996 1.87987 1.85589 2.11932 2.08327 2.08058 2.11048 2.07184 2.10084 1.94083 1.93323 1.93175 1.90130 1.90057 1.85373 3.13424 3.15296 -0.00067 3.13927 3.13926 -0.00399 0.00123 -3.11487 -3.13848 0.02861 0.00639 -3.11653 -3.13733 0.02294 -0.00020 -3.13991 0.00103 -3.13884 -0.00140 3.13816 3.13817 -0.00545 -0.00144 3.13831 3.11194 -0.03150 -1.11647 3.05864 1.01990 2.05778 -0.05030 -2.08904 0.00424 3.14044 -3.13521 0.00099 3.13794 1.02106 -1.03029 -0.00581 -2.12269 2.10914 -0.00348 -3.13726 3.11825 -0.01553 -0.00188 3.13177 -3.13808 -0.00443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000072 0.009950 0.002391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.593759e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 12 4 5 7 4 8 13 6 8 9 10 12 11 14 15 13 16 17 11 18 19 20 21 22 1.436 1.4041 1.3912 1.3644 1.3883 1.1929 1.4297 1.4052 1.5047 1.4003 1.51 1.3866 1.0919 1.0892 1.4832 1.1048 1.1101 1.4361 1.0949 1.0929 1.1029 1.1051 1.1051 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 4 5 4 1 1 2 1 1 8 4 4 10 1 1 11 2 2 5 5 5 5 13 13 16 6 6 11 7 7 10 6 6 6 20 20 21 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 7 7 8 2 6 6 8 9 9 10 12 12 11 14 14 5 15 15 13 16 17 16 17 17 11 18 18 10 19 19 20 21 22 21 22 22 106.7134 121.9894 131.2971 105.2572 110.5178 119.5245 129.9575 105.2857 123.4825 131.2157 117.6703 118.6528 123.6768 118.4878 117.8338 123.6692 112.2254 121.0653 126.7093 114.0782 108.4952 111.6338 108.2623 107.7244 106.3192 121.4286 119.3745 119.1963 120.8985 118.7262 120.3739 111.1798 110.7842 110.6938 108.9196 108.8782 106.2357 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 3 13 9 22 -1 179.6053 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 5 5 7 7 4 4 7 7 4 4 5 5 8 8 4 4 1 1 2 2 1 1 9 9 1 1 1 8 8 8 4 4 12 12 4 4 4 10 10 10 1 1 14 14 6 6 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 4 4 8 8 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 2 6 2 6 8 9 8 9 11 14 11 14 1 6 5 15 10 12 10 12 2 15 2 15 13 16 17 13 16 17 11 18 11 18 20 21 22 20 21 22 10 19 10 19 7 19 7 -0.002 179.8493 179.9409 -0.2079 0.125 -178.5637 -179.8105 1.5008 0.3397 -178.5918 -179.7332 1.3353 -0.1235 -179.9546 0.2103 -179.8295 -0.083 179.8084 179.7353 -0.3734 -0.2121 179.8304 178.334 -1.6235 -64.1065 175.1362 58.302 117.5751 -3.1822 -120.0164 0.2345 179.9521 -179.651 0.0667 179.8192 58.5541 -59.0299 -0.2964 -121.5615 120.8545 -0.1847 -179.7585 178.6799 -0.8939 -0.1049 179.4619 -179.823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,11,10,9,13,7,8,6,5,4,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2/rA:22NN2N1C3C3C3C3C3CC3C3CC2HHHHHHHHH/rB:;;s1s2;s1;s4;s1;s2s5;s5;s6;s7s10;s6;s3s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234721 0.000000 4.187063 5.263585 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|21 H 1S|2S|22 H 1S|2S 1.15917 0.83094 0.84260 0.67580 1.02141 1.01761 1.08402 0.09603 0.09847 0.38024 1.15970 0.83033 0.88445 0.72901 0.98077 1.06778 0.90249 0.00672 0.18126 0.28351 1.16038 0.82964 0.95077 0.72595 0.89909 0.83815 1.00100 0.19361 0.20540 0.17440 1.17427 0.81390 0.77197 0.28521 0.89013 0.85598 0.86678 -0.02209 0.18076 0.20321 1.17416 0.81419 0.75110 0.24604 0.84207 0.89459 0.91080 -0.18969 -0.11400 0.19755 1.17436 0.81393 0.75986 0.36903 0.89423 0.93896 0.76967 -0.07179 -0.16342 0.16893 1.17425 0.81422 0.75778 0.43021 0.98079 0.81909 0.84347 0.09152 0.05304 0.22520 1.17430 0.81412 0.75897 0.54225 0.86609 0.95404 0.81646 0.14297 0.20140 0.22231 1.17412 0.81422 0.72221 0.70967 0.89592 0.96541 0.88308 0.11207 0.21940 0.12569 1.17434 0.81405 0.75038 0.54115 0.91974 0.92695 0.79044 0.17716 0.03098 0.24655 1.17432 0.81413 0.75046 0.52126 0.90958 0.94980 0.78521 -0.02743 0.14860 0.22367 1.17416 0.81431 0.72606 0.72418 0.88318 0.92990 0.93654 0.17217 0.19134 0.23154 1.17462 0.81381 0.78289 0.31311 0.83594 0.79809 0.89875 0.17732 0.20943 0.13657 0.51819 0.23386 0.51884 0.20843 0.50499 0.21364 0.50890 0.22831 0.51990 0.23169 0.51698 0.24555 0.51391 0.26700 0.50958 0.24607 0.50938 0.24387 -1.7885 2.2883 3.3784 4.4551 -78.3831 -74.0564 -78.7794 -7.4307 14.0121 1.7583 -1.3101 3.0166 -1.7064 -7.4307 14.0121 1.7583 -74.6410 26.1751 4.1771 10.2412 -12.7547 38.0178 -1.9232 -4.4000 6.1461 5.4423 -2478.6309 -732.3618 -239.1612 -79.3360 165.2005 -62.2013 -2.8610 3.6366 0.5490 -488.6884 -468.1180 -174.6904 13.4155 1.7818 -0.4838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,11,10,9,13,7,8,6,5,4,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2/rA:22NN2N1C3C3C3C3C3CC3C3CC2HHHHHHHHH/rB:;;s1s2;s1;s4;s1;s2s5;s5;s6;s7s10;s6;s3s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301554 0.000000 4.018143 5.586245 0.000000 1.436031 1.364374 5.247058 0.000000 1.404117 2.319013 3.562338 2.278920 0.000000 2.475836 2.532009 6.227557 1.429707 3.629883 0.000000 1.391194 3.615200 3.968840 2.472715 2.546628 2.878303 0.000000 2.233045 1.388302 4.677288 2.187649 1.405210 3.597483 3.607498 0.000000 2.562603 3.791808 2.676116 3.731709 1.504722 5.001809 3.159502 2.650511 0.000000 2.787664 3.736946 6.162269 2.421626 4.167759 1.400291 2.455649 4.549400 5.296099 0.000000 2.387133 4.159370 5.147168 2.813343 3.747714 2.473915 1.386635 4.554397 4.534132 1.436074 0.000000 3.849265 3.042857 7.563458 2.528777 4.797995 1.510046 4.387644 4.376503 6.260402 2.566334 3.883193 0.000000 3.184405 4.685806 1.192927 4.442582 2.507050 5.562234 3.385280 3.673165 1.483237 5.644144 4.706263 6.890067 0.000000 2.132157 4.432466 3.320827 3.442670 2.829176 3.969025 1.091877 4.124333 2.880600 3.468851 2.189453 5.477578 2.843559 0.000000 3.293928 2.162008 5.103177 3.223726 2.233994 4.596013 4.644458 1.089191 3.058827 5.618667 5.638867 5.197623 4.101655 5.058671 0.000000 3.439520 4.117089 3.203970 4.391109 2.130596 5.758419 4.218679 2.781704 1.104782 6.223540 5.574400 6.883436 2.108919 3.983988 2.772098 0.000000 2.897408 4.385461 3.192273 4.155398 2.174427 5.302315 3.178738 3.367241 1.110090 5.422884 4.520761 6.626213 2.105902 2.716029 3.824502 1.772584 0.000000 3.882135 4.667237 7.114677 3.420026 5.261869 2.159567 3.434843 5.589126 6.377980 1.094903 2.189778 2.791131 6.671688 4.366534 6.642411 7.316283 6.465961 0.000000 3.374993 5.250661 5.510796 3.906252 4.666123 3.458643 2.138696 5.587899 5.237983 2.200918 1.092930 4.764496 5.232116 2.517789 6.663289 6.321604 5.097493 2.522838 0.000000 4.642498 4.125771 8.293960 3.455632 5.730657 2.167963 4.917875 5.432208 7.147904 2.688486 4.120750 1.102902 7.695128 6.000118 6.286141 7.845939 7.444777 2.455485 4.814371 0.000000 4.185395 3.012966 8.062514 2.825855 4.955587 2.164677 4.880434 4.354061 6.427383 3.295602 4.520151 1.105110 7.261889 5.947055 5.056195 6.940701 6.730257 3.567890 5.433786 1.796677 0.000000 4.184354 3.021914 7.580695 2.827702 4.958129 2.163535 4.874571 4.360074 6.437479 3.290720 4.513283 1.105104 6.972131 5.934175 5.063419 6.973078 6.969048 3.561257 5.423255 1.796209 1.767887 0.000000 1.5347653 0.5887183 0.4566427 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= 145 146 146 146 146 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4383 LenP2D= 15536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.00D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -549.737320942755 -549.715452162106 0.021868780649 -549.878045939758 -0.162593777652 -549.904417330396 -0.026371390638 -549.939515969738 -0.035098639343 -549.944247791003 -0.004731821265 -549.944614858955 -0.000367067952 -549.944640150004 -0.000025291048 -549.944643711960 -0.000003561956 -549.944769391887 -0.000125679927 -549.944769373798 0.000000018089 -549.944769562238 -0.000000188440 -549.944769607211 -0.000000044973 -549.944769618486 -0.000000011275 -549.944769619803 -0.000000001317 -549.944769619869 -0.000000000066 -549.944769619881 -0.000000000011 -549.944769619881 -0.000000000001 -549.944769620 18 5.481437363444e+02 -2.717641138686e+03 8.999399296884e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.03664308e-01 9.00274422e-01 1.32914802e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008313792 0.030770912 0.003874576 -0.006505444 -0.039933093 -0.005668465 0.038409655 0.015326270 -0.059148306 -0.042521671 0.021666632 -0.008340259 0.013844898 -0.000272550 0.007600714 -0.003937804 -0.025608173 -0.003284006 0.027526871 -0.006347674 0.005914534 0.006731727 -0.024710696 0.000011516 0.012430718 -0.000308539 -0.002504373 0.006128295 0.046742691 0.006169476 -0.042056351 0.000898237 -0.009639136 0.006691792 -0.004778415 0.001176181 -0.034634753 -0.010874579 0.060128080 0.008197512 0.000001600 0.001097374 0.003690940 -0.004319560 0.000296923 0.003731979 -0.003379138 0.001451923 0.001246764 0.007202980 0.003057104 -0.006761263 -0.000278457 -0.001800069 0.001643605 0.006277745 0.000985651 -0.001957901 0.005616557 0.000064305 -0.000857594 -0.007179173 0.002371778 0.000644232 -0.006513576 -0.003815522 0.060128080 0.018421123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -549.960536634794 -549.960719128598 -0.000182493804 -549.960713907303 0.000005221295 -549.960721699687 -0.000007792385 -549.960784787926 -0.000063088239 -549.960783183509 0.000001604417 -549.960785068368 -0.000001884859 -549.960785059154 0.000000009214 -549.960785098555 -0.000000039401 -549.960785100161 -0.000000001607 -549.960785100232 -0.000000000070 -549.960785100251 -0.000000000019 -549.960785100247 0.000000000003 -549.960785100 13 5.472523165799e+02 -2.700572312282e+03 8.919983861441e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.089163 -14.027638 -13.992994 -9.975149 -9.971084 -9.962988 -9.962446 -9.959009 -9.937470 -9.934435 -9.928146 -9.922402 -9.896899 -0.959874 -0.850556 -0.841454 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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 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 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|21 H 1S|2S|22 H 1S|2S 1.15925 0.83093 0.83932 0.71145 1.00452 1.00786 1.07129 0.12457 0.10408 0.38733 1.15982 0.83025 0.88872 0.76779 0.97760 1.03301 0.89530 0.04145 0.18138 0.29491 1.16046 0.82960 0.95567 0.75123 0.86325 0.89771 0.94255 0.20999 0.20489 0.19037 1.17438 0.81393 0.77180 0.32584 0.86990 0.84025 0.85735 -0.02343 0.14398 0.20864 1.17426 0.81427 0.75076 0.27840 0.82793 0.86725 0.90570 -0.17689 -0.11981 0.20197 1.17440 0.81397 0.75896 0.39467 0.89218 0.92731 0.76276 -0.07726 -0.16243 0.18157 1.17432 0.81426 0.75886 0.46685 0.96994 0.80865 0.83101 0.09394 0.05066 0.22912 1.17437 0.81414 0.76036 0.55287 0.85509 0.94545 0.80235 0.13688 0.19942 0.23813 1.17417 0.81423 0.72215 0.70782 0.89557 0.93125 0.89224 0.12072 0.19976 0.13906 1.17437 0.81410 0.75073 0.54665 0.92011 0.91353 0.78263 0.15361 0.04249 0.25163 1.17436 0.81418 0.75145 0.52627 0.89692 0.94661 0.78120 -0.04420 0.14243 0.23434 1.17418 0.81432 0.72441 0.73368 0.88301 0.92031 0.93343 0.17472 0.18380 0.23414 1.17467 0.81383 0.78688 0.33262 0.81190 0.82680 0.86076 0.19188 0.18196 0.14889 0.51249 0.23433 0.51480 0.22202 0.50148 0.22143 0.50152 0.23256 0.51459 0.24091 0.51281 0.25584 0.51056 0.27645 0.50503 0.24872 0.50489 0.24715 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N C C C C C C C C C C H H H H H H H H H -0.240593 -0.070226 -0.005730 0.017360 0.476157 0.333873 -0.197619 -0.479080 -0.596968 -0.349862 -0.223564 -0.775998 -0.130182 0.253180 0.263185 0.277092 0.265923 0.244504 0.231350 0.212986 0.246245 0.247966 0.00000 -4.92775328e-01 4.00511550e-01 1.10567591e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2525 1.0180 2.8103 3.2409 -75.6963 -76.1991 -78.5117 -12.0452 12.3173 2.4947 1.1061 0.6033 -1.7093 -12.0452 12.3173 2.4947 -51.3152 7.5864 -1.1011 4.3491 -32.7557 26.7165 5.0283 -9.9603 5.3568 9.4727 -2347.4652 -832.1798 -207.8564 -199.9647 90.2272 -141.9062 30.9409 -39.1011 39.4904 -533.8294 -435.8518 -193.3502 37.7335 7.1035 -23.6210 0 -549.9607851 5.502E-9 1.112E-4 0.8223385,0.4485176,-1.2708561,-8.9552819,9.157589,1.8547795 C01 [X(C10H9N3)] -0.4927753 0.4005115 1.1056759 @ 0.000109526 0.000023895 0.000146873 -0.000112303 -0.000123489 -0.000165405 -0.000015729 -0.000019946 0.000013297 -0.000022536 0.000014475 0.000057377 -0.000171806 -0.000002997 -0.000192237 -0.000130304 0.000134273 -0.000011556 -0.000098528 0.000234554 -0.000066647 0.000243176 0.000305571 0.000269825 0.000040376 -0.000133636 -0.000119121 0.000270382 0.000112099 0.000066949 -0.000139804 -0.000375233 -0.000026532 0.000001920 0.000008636 0.000004373 0.000006155 0.000029988 0.000071944 0.000022445 -0.000095391 -0.000014076 -0.000016647 -0.000001789 -0.000037256 -0.000076733 -0.000044807 0.000002623 -0.000045866 0.000017594 -0.000018247 0.000003910 -0.000054799 -0.000008907 0.000038579 0.000017539 0.000002308 0.000008624 -0.000026932 0.000006879 0.000055709 -0.000006581 -0.000027823 0.000029453 -0.000013025 0.000045358 162.12709999999998 AuxInfo=1/0/N:12,11,10,9,13,7,8,6,5,4,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2/rA:22NN2N1C3C3C3C3C3CC3C3CC2HHHHHHHHH/rB:;;s1s2;s1;s4;s1;s2s5;s5;s6;s7s10;s6;s3s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000087283 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:12,11,10,9,13,7,8,6,5,4,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2/rA:22NN2N1C3C3C3C3C3CC3C3CC2HHHHHHHHH/rB:;;s1s2;s1;s4;s1;s2s5;s5;s6;s7s10;s6;s3s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8011.inp" -scrdir="/scratch/" chk=000087283-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 000087283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000347 0.000110 0.020332 0.004845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.955383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.3608150821 148 348 148 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,11,10,9,13,7,8,6,5,4,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2/rA:22NN2N1C3C3C3C3C3CC3C3CC2HHHHHHHHH/rB:;;s1s2;s1;s4;s1;s2s5;s5;s6;s7s10;s6;s3s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301555 0.000000 4.018144 5.586246 0.000000 1.436031 1.364374 5.247058 0.000000 1.404117 2.319013 3.562339 2.278920 0.000000 2.475836 2.532009 6.227556 1.429707 3.629883 0.000000 1.391194 3.615200 3.968840 2.472716 2.546628 2.878303 0.000000 2.233046 1.388301 4.677289 2.187648 1.405210 3.597483 3.607498 0.000000 2.562603 3.791808 2.676115 3.731710 1.504722 5.001809 3.159502 2.650512 0.000000 2.787663 3.736946 6.162269 2.421626 4.167758 1.400291 2.455649 4.549399 5.296099 0.000000 2.387133 4.159370 5.147168 2.813343 3.747714 2.473915 1.386635 4.554397 4.534133 1.436073 0.000000 3.849265 3.042857 7.563459 2.528777 4.797995 1.510046 4.387644 4.376503 6.260402 2.566335 3.883193 0.000000 3.184405 4.685806 1.192927 4.442583 2.507050 5.562234 3.385280 3.673166 1.483237 5.644143 4.706263 6.890068 0.000000 2.132157 4.432466 3.320827 3.442670 2.829176 3.969024 1.091876 4.124333 2.880600 3.468851 2.189453 5.477578 2.843560 0.000000 3.293928 2.162008 5.103176 3.223726 2.233994 4.596013 4.644458 1.089191 3.058826 5.618667 5.638867 5.197623 4.101655 5.058671 0.000000 3.439519 4.117089 3.203970 4.391109 2.130595 5.758418 4.218679 2.781704 1.104782 6.223539 5.574400 6.883436 2.108918 3.983988 2.772098 0.000000 2.897407 4.385461 3.192273 4.155397 2.174427 5.302315 3.178738 3.367241 1.110090 5.422884 4.520761 6.626212 2.105902 2.716029 3.824501 1.772584 0.000000 3.882135 4.667238 7.114677 3.420026 5.261869 2.159567 3.434842 5.589126 6.377980 1.094903 2.189777 2.791131 6.671688 4.366534 6.642411 7.316283 6.465961 0.000000 3.374993 5.250661 5.510797 3.906252 4.666123 3.458643 2.138696 5.587899 5.237983 2.200917 1.092930 4.764496 5.232117 2.517790 6.663289 6.321604 5.097493 2.522837 0.000000 4.642499 4.125772 8.293960 3.455632 5.730657 2.167963 4.917875 5.432208 7.147904 2.688487 4.120750 1.102902 7.695128 6.000117 6.286141 7.845939 7.444777 2.455485 4.814371 0.000000 4.185395 3.012965 8.062514 2.825855 4.955587 2.164677 4.880434 4.354061 6.427383 3.295602 4.520150 1.105109 7.261889 5.947054 5.056195 6.940701 6.730257 3.567890 5.433786 1.796678 0.000000 4.184355 3.021915 7.580695 2.827702 4.958129 2.163535 4.874572 4.360074 6.437480 3.290720 4.513283 1.105104 6.972131 5.934175 5.063419 6.973079 6.969048 3.561258 5.423255 1.796209 1.767887 0.000000 C10H9N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,11,10,9,13,7,8,6,5,4,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2/rA:22NN2N1C3C3C3C3C3CC3C3CC2HHHHHHHHH/rB:;;s1s2;s1;s4;s1;s2s5;s5;s6;s7s10;s6;s3s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5347652 0.5887182 0.4566426 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= 24171 LenC2= 4383 LenP2D= 15536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.00D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -549.765345332330 -549.713203491432 0.052141840898 -549.899724866713 -0.186521375280 -549.906890954832 -0.007166088119 -549.953324769373 -0.046433814541 -549.959876897617 -0.006552128244 -549.960729346425 -0.000852448807 -549.960774965261 -0.000045618836 -549.960779493822 -0.000004528562 -549.960777353150 0.000002140672 -549.960777097905 0.000000255245 -549.960777575779 -0.000000477874 -549.960777606971 -0.000000031192 -549.960777640831 -0.000000033860 -549.960777643603 -0.000000002772 -549.960777643709 -0.000000000107 -549.960777643731 -0.000000000021 -549.960777643733 -0.000000000002 -549.960777644 18 5.472523631006e+02 -2.700572276206e+03 8.919983203795e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452381. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.72D-15 1.45D-09 XBig12= 3.73D+02 1.19D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.72D-15 1.45D-09 XBig12= 1.16D+02 2.21D+00. 66 vectors produced by pass 2 Test12= 6.72D-15 1.45D-09 XBig12= 8.30D-01 8.50D-02. 66 vectors produced by pass 3 Test12= 6.72D-15 1.45D-09 XBig12= 2.93D-04 1.96D-03. 47 vectors produced by pass 4 Test12= 6.72D-15 1.45D-09 XBig12= 6.83D-08 3.62D-05. 8 vectors produced by pass 5 Test12= 6.72D-15 1.45D-09 XBig12= 9.70D-12 3.31D-07. 3 vectors produced by pass 6 Test12= 6.72D-15 1.45D-09 XBig12= 9.81D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 322 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.884 6.508 140.616 4.796 -0.107 69.019 285.938 13.248 322.900 12.377 1.824 122.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT866.900S 2017-06-16T13:58:26.000+02:00 -14.08916 -14.02764 -13.99300 -9.97515 -9.97108 -9.96299 -9.96245 -9.95901 -9.93747 -9.93444 -9.92814 -9.92240 -9.89690 -0.95987 -0.85056 -0.84145 -0.78231 -0.74183 -0.70977 -0.66809 -0.64433 -0.58131 -0.57154 -0.54963 -0.49666 -0.47590 -0.46114 -0.44908 -0.42529 -0.42301 -0.41463 -0.39994 -0.38163 -0.36996 -0.36351 -0.33561 -0.33323 -0.31561 -0.31203 -0.30648 -0.30429 -0.28087 -0.22984 -0.22409 -0.19689 -0.07192 -0.04675 -0.02614 -0.02136 0.01201 0.04781 0.07267 0.08655 0.09362 0.09946 0.11406 0.11935 0.12509 0.13598 0.14009 0.14773 0.15587 0.16889 0.17230 0.17653 0.18425 0.20887 0.21427 0.23234 0.23478 0.24060 0.25979 0.26310 0.27643 0.28483 0.29144 0.30756 0.31658 0.31891 0.33154 0.34269 0.34843 0.35231 0.35899 0.36063 0.37174 0.39418 0.39748 0.41571 0.42621 0.43879 0.44613 0.47129 0.47841 0.48432 0.49488 0.52342 0.52354 0.55686 0.56860 0.57915 0.60282 0.61019 0.62791 0.63646 0.64981 0.65995 0.67980 0.69350 0.71910 0.79149 0.83284 0.84592 0.87611 0.89029 0.92704 0.93161 0.94544 0.95811 0.99179 1.03124 1.05176 1.06614 1.08110 1.08394 1.12777 1.14786 1.22215 1.24862 1.28411 1.29502 1.32450 1.34662 1.42912 1.55047 22.30328 22.39477 22.47476 22.50703 22.58379 22.60062 22.63169 22.64312 22.66264 22.73463 31.44783 31.47325 31.57292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N C C C C C C C C C C H H H H H H H H H -0.240555 -0.070253 -0.005698 0.017387 0.476224 0.333941 -0.197763 -0.479093 -0.596940 -0.349793 -0.223510 -0.776057 -0.130230 0.253166 0.263170 0.277088 0.265897 0.244474 0.231319 0.213001 0.246252 0.247973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N C C C C C C C C C C -0.240555 -0.070253 -0.005698 0.017387 0.476224 0.333941 0.055404 -0.215923 -0.053956 -0.105319 0.007809 -0.068830 -0.130230 0.00000 3.91110080e-01 3.25537762e-01 -1.16913870e+00 1.57884072e+02 6.50813365e+00 1.40616388e+02 4.79631855e+00 -1.07382058e-01 6.90188582e+01 -7.6776 -0.0006 -0.0004 0.0004 6.1711 10.8452 46.9685 65.6758 103.3788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.9076 65.6735 103.3597 140.3261 193.3195 205.3049 250.7028 277.2182 310.4730 353.9438 443.6470 492.3298 508.1351 512.4900 571.6818 593.8947 640.9998 668.2246 744.8710 749.7464 770.2605 851.6067 860.0261 872.3418 908.6781 911.1079 935.3446 945.0916 1008.7053 1049.2443 1080.2314 1122.2739 1140.9779 1172.2197 1198.6302 1257.4742 1262.7664 1297.4159 1312.0210 1323.0709 1378.2074 1403.2476 1435.7567 1441.0142 1453.1751 1464.8046 1502.1354 1522.4893 1557.0958 1627.4624 2196.5990 2967.0902 2989.1088 3054.5158 3070.0616 3099.5060 3147.6383 3171.5537 3194.2162 3214.3517 5.6364 6.6005 1.0462 4.7806 3.2125 3.7493 3.4483 2.9606 6.3921 3.2883 7.4331 4.5440 5.3777 3.4352 3.9317 4.4011 4.1355 5.6962 3.0550 2.2190 3.2751 4.9719 1.4183 1.3174 3.2412 2.6089 2.8014 1.3145 2.2389 1.5272 1.7690 4.4387 1.7580 1.3758 1.4639 1.7702 2.2202 2.2584 1.7611 3.2469 2.3946 1.2666 1.1641 2.1003 1.0443 1.4901 3.0291 6.1687 6.0095 6.4155 12.4285 1.0665 1.0364 1.0919 1.0967 1.1007 1.0902 1.0896 1.1004 1.0981 0.0073 0.0168 0.0066 0.0555 0.0707 0.0931 0.1277 0.1341 0.3630 0.2427 0.8620 0.6489 0.8181 0.5316 0.7571 0.9146 1.0011 1.4986 0.9987 0.7349 1.1448 2.1245 0.6181 0.5907 1.5768 1.2760 1.4440 0.6917 1.3422 0.9906 1.2162 3.2939 1.3484 1.1138 1.2392 1.6492 2.0859 2.2398 1.7861 3.3488 2.6798 1.4694 1.4138 2.5696 1.2993 1.8838 4.0270 8.4247 8.5846 10.0116 35.3321 5.5320 5.4556 6.0023 6.0903 6.2302 6.3639 6.4572 6.6148 6.6847 6.2164 3.4868 1.0348 6.6429 1.8300 2.5510 6.0584 0.1383 0.2367 0.6066 0.6951 0.1938 2.2256 1.3785 2.6112 1.0719 1.3998 0.2771 39.6630 29.1106 27.8203 1.2145 26.9069 2.8272 6.7785 1.3013 3.5383 0.3779 0.2668 9.0427 5.9799 15.3134 21.0165 15.7253 0.7397 3.5426 9.4123 28.3124 6.2618 34.8776 2.9545 23.7468 21.7389 7.3648 13.8692 4.5769 16.1313 1.3850 13.1777 1.8062 5.2129 16.4314 19.6600 0.5932 11.7228 19.7779 9.6396 3.6640 6.4711 5.6563 7 7 7 6 6 6 6 6 6 6 6 6 6 1 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