Gaussian 09 GINC-KIMIK2032 CBGUSER 000146491 EM64L-G09RevD.01 20-Jul-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 168.10849999999994 0 1 AuxInfo=1/0/N:13,12,8,10,9,11,5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OONN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s5;s6;s7;s3;s8s11;s9s10;s8;s9;s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17148.inp" -scrdir="/scratch/" chk=000146491.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 000146491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 3 20 4 21 6 11 7 6 7 8 9 10 12 14 13 15 13 16 12 17 18 19 1.3905 0.9728 1.3945 0.9721 1.4006 1.383 1.2953 1.4796 1.5006 1.3498 1.3462 1.491 1.4515 1.0848 1.442 1.0857 1.3377 1.0834 1.3414 1.0835 1.0829 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 6 2 6 6 7 3 3 5 4 4 5 5 5 12 6 6 13 7 7 13 3 3 12 8 8 11 9 9 10 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 21 6 11 11 7 7 8 8 5 9 9 5 10 10 12 14 14 13 15 15 13 16 16 12 17 17 11 18 18 10 19 19 101.9353 101.6234 120.052 118.3851 121.5628 108.167 120.2077 120.4221 119.3702 116.1809 125.4132 118.4059 123.0342 121.34 115.6258 120.6729 122.8856 116.4415 122.4235 121.2807 116.2958 120.4294 121.7527 117.8179 122.6036 114.9333 122.4631 118.5576 119.3391 122.1034 122.9077 117.039 120.0533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 20 20 21 1 1 11 11 1 1 6 6 2 2 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 5 5 5 5 14 14 6 6 15 15 7 7 16 16 3 3 17 17 1 1 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 4 6 6 6 6 11 11 11 11 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 12 12 12 12 6 11 7 5 9 5 9 12 17 12 17 5 10 3 9 3 9 4 10 4 10 12 14 12 14 13 15 13 15 13 16 13 16 11 18 11 18 10 19 10 19 9 19 9 19 8 18 8 18 89.8446 -90.0841 179.9936 179.9963 -0.0182 -0.0773 179.9083 179.9979 -0.0266 0.0703 -179.9542 -179.9893 0.0068 -179.9489 0.0645 0.0394 -179.9472 179.9406 -0.0557 -0.0478 179.9559 0.0071 -179.9936 179.9955 -0.0052 179.9809 0.0115 -0.0338 179.9967 -179.9789 0.038 0.0174 -179.9656 -0.0184 179.9709 179.9822 -0.0284 -0.0055 179.9978 179.9654 -0.0314 0.0133 -179.99 179.9971 -0.0063 -0.0197 179.9913 -179.9934 0.0176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4202 LenP2D= 14970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.06D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.00950 0.01121 0.01365 0.01498 0.01584 0.01766 0.01786 0.01886 0.01976 0.02014 0.02155 0.02198 0.02258 0.02397 0.02476 0.02507 0.03220 0.14681 0.15805 0.15855 0.15999 0.16004 0.16047 0.16190 0.19181 0.21775 0.22090 0.22605 0.23656 0.24285 0.24332 0.24853 0.26021 0.29333 0.31654 0.32363 0.34147 0.35289 0.35385 0.35504 0.35597 0.35640 0.35889 0.37873 0.39481 0.44045 0.45924 0.46758 0.49101 0.52467 0.53116 0.53224 0.53724 0.55416 0.58145 0.72494 RFO step: Lambda=-2.60141789D-07. 1 2 3 0.00094403 0.00000100 0.00000000 0.00000125 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.71640 1.89567 2.78378 1.87222 2.66646 2.59713 2.54849 2.76788 2.80087 2.65208 2.64110 2.74822 2.70075 2.06602 2.71843 2.06489 2.62156 2.06263 2.62774 2.06101 2.06318 2.07217 1.83146 1.77335 2.06524 2.01678 2.20068 1.90892 2.04823 2.08661 2.14830 2.00263 2.13330 2.14703 2.02238 2.19692 2.06388 2.12107 2.06067 2.10144 2.05552 2.12845 2.09670 2.10675 2.05770 2.11869 2.07113 2.02120 2.19085 2.08187 2.11924 2.08199 2.14457 2.05794 2.08064 0.91061 -2.26235 3.14144 -3.10542 0.01397 0.07120 -3.09260 -3.13474 0.00864 -0.02732 3.11607 -3.13757 0.00310 3.08840 -0.03079 -0.06435 3.09964 -3.12882 0.01362 0.02435 -3.11639 0.01952 -3.12154 -3.13390 0.00822 -3.09121 0.12659 0.02633 -3.03905 -3.13427 -0.00235 0.00638 3.13831 0.02738 -3.12805 -3.11476 0.01301 -0.00455 -3.13775 3.06228 -0.07092 -0.01160 3.12150 3.14001 -0.01008 -0.02481 3.13032 3.11481 -0.01326 0.00000 0.00000 -0.00015 -0.00004 0.00006 -0.00003 0.00018 -0.00006 -0.00006 0.00001 0.00007 -0.00002 -0.00012 0.00000 -0.00007 -0.00003 -0.00005 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00009 0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00011 0.00005 -0.00029 0.00002 0.00010 0.00009 -0.00002 0.00004 0.00005 0.00003 0.00000 -0.00001 0.00012 0.00001 0.00006 -0.00002 0.00008 0.00003 0.00002 0.00004 0.00002 0.00003 -0.00019 0.00013 -0.00019 0.00013 0.00006 0.00013 -0.00002 -0.00004 0.00006 0.00002 -0.00004 0.00002 -0.00013 0.00009 0.00004 0.00003 -0.00004 0.00001 -0.00002 -0.00010 0.00014 -0.00005 -0.00007 0.00012 -0.00008 0.00000 0.00008 0.00004 -0.00004 0.00000 0.00003 -0.00007 0.00004 0.00369 0.00405 -0.00015 -0.00016 -0.00016 -0.00056 -0.00056 0.00012 -0.00044 0.00051 -0.00005 0.00026 0.00002 0.00023 0.00023 0.00036 0.00036 -0.00024 -0.00002 -0.00037 -0.00016 -0.00014 -0.00008 -0.00001 0.00006 -0.00030 -0.00064 -0.00030 -0.00064 0.00013 0.00022 -0.00012 -0.00002 0.00006 0.00028 0.00000 0.00022 0.00015 0.00005 0.00048 0.00038 0.00006 0.00016 -0.00004 0.00006 -0.00022 -0.00044 0.00040 0.00018 0.00010 0.00007 -0.00046 -0.00008 0.00010 -0.00006 0.00024 -0.00022 -0.00021 0.00004 0.00018 -0.00007 -0.00040 0.00000 -0.00020 -0.00008 -0.00013 -0.00007 0.00002 -0.00009 -0.00001 -0.00003 0.00000 0.00027 0.00021 -0.00002 -0.00013 0.00004 -0.00007 0.00002 0.00005 0.00005 -0.00010 0.00006 0.00004 -0.00009 0.00005 0.00000 -0.00019 0.00019 -0.00004 -0.00017 0.00017 0.00005 0.00003 -0.00008 0.00004 -0.00007 0.00003 0.00005 0.00006 -0.00011 -0.00005 0.00020 -0.00015 -0.00226 -0.00065 -0.00079 0.00108 0.00158 -0.00072 -0.00023 -0.00114 -0.00116 0.00062 0.00060 0.00160 -0.00058 0.00009 -0.00040 0.00028 -0.00021 -0.00126 0.00075 -0.00145 0.00056 0.00020 -0.00011 0.00040 0.00008 -0.00051 0.00025 0.00002 0.00078 0.00147 0.00149 -0.00076 -0.00074 -0.00033 -0.00040 0.00000 -0.00008 -0.00001 0.00028 -0.00076 -0.00048 0.00039 0.00010 0.00037 0.00008 -0.00006 0.00001 -0.00004 0.00003 -0.00001 0.00012 -0.00075 -0.00007 0.00020 0.00003 0.00022 -0.00018 -0.00016 0.00008 0.00019 -0.00008 -0.00028 0.00001 -0.00014 -0.00010 -0.00005 -0.00004 0.00005 -0.00005 0.00000 -0.00001 -0.00018 0.00040 0.00002 0.00011 -0.00007 0.00018 -0.00009 -0.00001 0.00011 0.00007 -0.00014 0.00008 -0.00009 0.00000 0.00009 0.00003 -0.00023 0.00019 -0.00006 -0.00027 0.00030 0.00001 -0.00005 0.00004 -0.00004 -0.00006 0.00011 0.00009 0.00002 -0.00011 -0.00002 0.00012 -0.00011 0.00143 0.00341 -0.00093 0.00092 0.00142 -0.00128 -0.00079 -0.00103 -0.00160 0.00113 0.00055 0.00186 -0.00056 0.00033 -0.00017 0.00064 0.00015 -0.00150 0.00073 -0.00182 0.00040 0.00006 -0.00019 0.00039 0.00014 -0.00081 -0.00040 -0.00027 0.00014 0.00159 0.00171 -0.00088 -0.00076 -0.00026 -0.00012 -0.00001 0.00014 0.00014 0.00033 -0.00029 -0.00010 0.00045 0.00026 0.00032 0.00013 -0.00028 -0.00042 0.00036 0.00022 2.71639 1.89579 2.78303 1.87215 2.66666 2.59716 2.54871 2.76770 2.80071 2.65216 2.64128 2.74814 2.70047 2.06603 2.71829 2.06480 2.62151 2.06259 2.62779 2.06096 2.06318 2.07217 1.83127 1.77376 2.06526 2.01688 2.20061 1.90910 2.04814 2.08659 2.14840 2.00270 2.13316 2.14711 2.02229 2.19692 2.06397 2.12111 2.06044 2.10164 2.05545 2.12818 2.09700 2.10675 2.05766 2.11874 2.07108 2.02114 2.19096 2.08196 2.11926 2.08188 2.14456 2.05807 2.08053 0.91204 -2.25895 3.14050 -3.10450 0.01539 0.06991 -3.09339 -3.13576 0.00704 -0.02619 3.11661 -3.13571 0.00254 3.08872 -0.03096 -0.06371 3.09979 -3.13032 0.01434 0.02253 -3.11599 0.01958 -3.12173 -3.13350 0.00837 -3.09202 0.12619 0.02606 -3.03892 -3.13268 -0.00063 0.00551 3.13755 0.02712 -3.12816 -3.11476 0.01314 -0.00441 -3.13742 3.06199 -0.07102 -0.01115 3.12176 3.14033 -0.00994 -0.02509 3.12989 3.11516 -0.01304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000035 0.005288 0.000944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.478753e-07 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 1 1 2 2 3 3 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 3 20 4 21 6 11 7 6 7 8 9 10 12 14 13 15 13 16 12 17 18 19 1.4375 1.0031 1.4731 0.9907 1.411 1.3743 1.3486 1.4647 1.4822 1.4034 1.3976 1.4543 1.4292 1.0933 1.4385 1.0927 1.3873 1.0915 1.3905 1.0906 1.0918 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 1 1 6 2 6 6 7 3 3 5 4 4 5 5 5 12 6 6 13 7 7 13 3 3 12 8 8 11 9 9 10 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 21 6 11 11 7 7 8 8 5 9 9 5 10 10 12 14 14 13 15 15 13 16 16 12 17 17 11 18 18 10 19 19 104.9349 101.6058 118.3296 115.5528 126.0899 109.3731 117.3548 119.5537 123.0882 114.7423 122.2289 123.0159 115.8739 125.8744 118.2516 121.5286 118.0675 120.4039 117.7725 121.9512 120.1319 120.7076 117.8977 121.3923 118.6667 115.8065 125.5267 119.2826 121.4236 119.2892 122.875 117.9114 119.2118 -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 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 20 20 21 1 1 11 11 1 1 6 6 2 2 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 5 5 5 5 14 14 6 6 15 15 7 7 16 16 3 3 17 1 1 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 4 6 6 6 6 11 11 11 11 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 12 12 12 6 11 7 5 9 5 9 12 17 12 17 5 10 3 9 3 9 4 10 4 10 12 14 12 14 13 15 13 15 13 16 13 16 11 18 11 18 10 19 10 19 9 19 9 19 8 18 8 52.1739 -129.6233 179.991 -177.9274 0.8003 4.0792 -177.1931 -179.6073 0.4952 -1.5651 178.5374 -179.7696 0.1777 176.9521 -1.7644 -3.687 177.5965 -179.2683 0.7802 1.3953 -178.5563 1.1185 -178.8513 -179.559 0.4712 -177.1133 7.2531 1.5087 -174.125 -179.5804 -0.1345 0.3657 179.8117 1.5686 -179.2238 -178.4623 0.7453 -0.2608 -179.78 175.4557 -4.0636 -0.6644 178.8489 179.9092 -0.5775 -1.4214 179.3539 178.4652 -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|-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 0 168.10849999999994 AuxInfo=1/0/N:13,12,8,10,9,11,5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OONN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s5;s6;s7;s3;s8s11;s9s10;s8;s9;s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.161944 0.000000 1.390462 6.007346 0.000000 6.162217 1.394514 4.903445 0.000000 3.737502 3.628346 2.445333 2.459433 0.000000 2.417766 4.744336 1.400597 3.781652 1.479628 0.000000 4.998605 2.179215 3.828647 1.295339 1.500564 2.583640 0.000000 4.172526 4.240266 2.782605 2.870112 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13247 0.85922 0.96543 0.93747 1.14812 1.14507 1.11333 0.37199 0.36387 0.31676 1.13243 0.85929 0.96108 0.92095 0.93169 1.14827 1.33824 0.21364 0.36914 0.54059 1.15915 0.83105 0.83282 0.68833 0.92573 0.92219 1.21422 0.06841 0.09868 0.41278 1.15997 0.83000 0.90957 0.78288 0.77410 1.12460 0.93742 -0.00119 0.26441 0.29957 1.17431 0.81382 0.75391 0.44678 0.89944 0.92479 0.79506 -0.11893 -0.17459 0.21616 1.17429 0.81385 0.76357 0.27746 0.80190 0.97446 0.83588 -0.05610 -0.09974 0.20146 1.17432 0.81387 0.76445 0.40505 0.89114 0.89707 0.80951 -0.03819 0.17204 0.21762 1.17433 0.81402 0.75262 0.55767 0.92571 0.96413 0.74296 0.08994 0.10185 0.21333 1.17418 0.81418 0.73436 0.52202 0.91730 0.92128 0.84984 0.14402 0.10083 0.28333 1.17430 0.81409 0.74731 0.53501 0.96496 0.88768 0.78970 0.13612 0.04415 0.25525 1.17433 0.81413 0.76475 0.42557 0.97745 0.84059 0.80542 0.15066 0.05518 0.21860 1.17427 0.81421 0.74590 0.49957 0.91047 0.94215 0.80735 -0.05747 0.11967 0.25548 1.17439 0.81407 0.75685 0.50792 0.91834 0.95750 0.74645 -0.06190 0.10084 0.24308 0.51595 0.19824 0.51747 0.23398 0.51482 0.21083 0.51494 0.21750 0.51573 0.24532 0.52164 0.25901 0.49319 0.13939 0.49558 0.13570 -3.0950 -0.8061 -1.7730 3.6568 -60.8904 -66.8854 -77.7327 -0.9494 6.4260 -2.9105 7.6125 1.6174 -9.2299 -0.9494 6.4260 -2.9105 8.3833 -3.0977 0.0638 0.1854 -25.8413 -21.1642 -6.6903 1.5285 -3.5112 10.0350 -1633.1471 -834.1325 -82.8021 -111.4535 69.2895 16.7995 -4.3970 0.9063 -0.4377 -411.0564 -347.4335 -186.0650 -33.0286 13.0335 -19.4570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,12,8,10,9,11,5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OONN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s5;s6;s7;s3;s8s11;s9s10;s8;s9;s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.261716 0.000000 1.437460 6.062342 0.000000 6.122032 1.473114 4.821324 0.000000 3.749415 3.686028 2.422056 2.400014 0.000000 2.445880 4.817950 1.411031 3.721489 1.464698 0.000000 4.960609 2.303650 3.772508 1.348602 1.482156 2.517377 0.000000 4.186040 4.302469 2.749336 2.837244 1.403422 2.478452 2.537232 0.000000 2.839781 5.005910 2.459215 4.257069 2.515837 1.397609 2.911105 3.773594 0.000000 5.130030 2.697784 4.252605 2.496469 2.520387 2.843690 1.454298 3.828786 2.482011 0.000000 2.378948 6.476900 1.374341 5.082911 2.843438 2.482831 4.324906 2.433151 3.748453 5.151370 0.000000 3.663093 5.729820 2.378226 4.266190 2.471810 2.873866 3.848722 1.429178 4.270335 4.990253 1.390541 0.000000 4.275979 4.084962 3.746231 3.734147 2.866520 2.428235 2.469818 4.268715 1.438531 1.387269 4.911030 5.131221 0.000000 5.279209 3.926625 3.842559 2.486374 2.146796 3.461643 2.741037 1.093291 4.655802 4.178696 3.425811 2.195309 4.904401 0.000000 2.536508 6.060319 2.744576 5.347343 3.511151 2.182574 4.001244 4.657557 1.092695 3.457431 4.115350 4.912742 2.200339 5.612990 0.000000 6.197961 2.336871 5.343852 2.758277 3.502086 3.935181 2.189013 4.714693 3.473969 1.091495 6.217164 5.965780 2.166415 4.885265 4.359580 0.000000 2.489199 7.566408 2.093646 6.166285 3.929843 3.418576 5.409715 3.459822 4.550840 6.181302 1.090637 2.210340 5.822134 4.382749 4.711789 7.258441 0.000000 4.525566 6.403127 3.366608 4.932003 3.463110 3.965370 4.738993 2.204897 5.361334 5.975865 2.147333 1.091788 6.201783 2.551753 5.981237 6.905355 2.559257 0.000000 4.913583 4.724558 4.629861 4.635581 3.962911 3.411831 3.460502 5.364695 2.179124 2.147498 5.875750 6.194248 1.096546 5.988178 2.501390 2.491129 6.723184 7.272477 0.000000 1.003145 7.230854 1.953419 6.197288 3.932885 2.569347 4.978808 4.561407 2.628084 4.962488 3.041107 4.222677 3.998786 5.633580 2.203621 5.985877 3.236261 5.135165 4.523351 0.000000 8.015406 0.990737 6.744726 1.933609 4.326201 5.586249 3.085982 4.679578 5.908951 3.671959 7.000184 6.096767 5.056798 4.083892 6.979134 3.313816 8.077372 6.631923 5.715195 8.031273 0.000000 1.4979633 0.6134087 0.4358978 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4194 LenP2D= 14890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.81D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -606.514350706636 -606.490268258822 0.024082447813 -606.443477081976 0.046791176846 -606.265767663373 0.177709418603 -606.716384481237 -0.450616817864 -606.591431095166 0.124953386071 -606.773940406929 -0.182509311763 -606.785966077723 -0.012025670794 -606.786752548156 -0.000786470432 -606.786849534874 -0.000096986719 -606.786858817777 -0.000009282903 -606.786861390172 -0.000002572395 -606.786827791393 0.000033598779 -606.786827092545 0.000000698848 -606.786827941427 -0.000000848882 -606.786827959565 -0.000000018139 -606.786828007775 -0.000000048209 -606.786828011555 -0.000000003780 -606.786828011680 -0.000000000126 -606.786828011705 -0.000000000025 -606.786828011718 -0.000000000013 -606.786828012 21 6.048774119404e+02 -2.918636073143e+03 9.564668084584e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21765895e+00 -3.17151751e-01 -6.97554635e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011582686 0.011924358 0.014545688 0.038362401 0.011186557 -0.000057187 0.024694598 -0.035928105 0.004685449 -0.016251028 -0.047339712 -0.000010502 0.026731301 0.016563901 0.000687873 0.016419656 -0.026363857 0.001440177 -0.036739043 0.068573235 -0.000191600 -0.031544960 -0.039524295 0.000085757 0.002230688 0.048485713 -0.001689110 0.018409404 -0.032702569 0.000041629 -0.037181025 0.023413459 0.000700131 0.038604360 -0.020404957 -0.000032455 -0.034481067 0.017802125 -0.000451401 0.008928869 -0.000454446 -0.000009504 -0.006522235 0.002974469 0.001360862 0.006318218 -0.006656079 0.000095878 -0.007342629 0.001288872 0.000967200 -0.005344940 -0.004163274 0.000076132 0.001572843 0.007307211 0.000081515 -0.010372973 0.014251119 -0.022393816 0.015090248 -0.010233724 0.000067284 0.068573235 0.020972083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -606.814766099088 -606.814784338800 -0.000018239712 -606.814780328599 0.000004010202 -606.814784612303 -0.000004283704 -606.814784902402 -0.000000290099 -606.814784989202 -0.000000086801 -606.814784996307 -0.000000007105 -606.814784996537 -0.000000000229 -606.814784996566 -0.000000000029 -606.814784996579 -0.000000000014 -606.814784997 10 6.040140753873e+02 -2.900584580962e+03 9.478858345109e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.849113 -18.781273 -14.128606 -14.015690 -9.973832 -9.971563 -9.937783 -9.930694 -9.928466 -9.923866 -9.906332 -9.898721 -9.886345 -1.046657 -0.955101 -0.875722 -0.794437 -0.754259 -0.733600 -0.701595 -0.643715 -0.604187 -0.596155 -0.559299 -0.505799 -0.499174 -0.479430 -0.456993 -0.436426 -0.424493 -0.413019 -0.397193 -0.376916 -0.371768 -0.366817 -0.351314 -0.340025 -0.325129 -0.309103 -0.305532 -0.295521 -0.268321 -0.239543 -0.217659 -0.212116 -0.142911 -0.096885 -0.055739 -0.030142 0.000441 0.025596 0.036725 0.042726 0.086037 0.091387 0.107738 0.123365 0.128713 0.141516 0.149886 0.167213 0.177772 0.195334 0.206238 0.223172 0.234453 0.240462 0.247826 0.253957 0.280582 0.286732 0.289820 0.309433 0.316841 0.331855 0.337985 0.345138 0.353255 0.356668 0.368373 0.375980 0.387486 0.397045 0.401045 0.413464 0.424077 0.442499 0.444702 0.449597 0.471656 0.481633 0.516587 0.532566 0.550178 0.560310 0.574013 0.579030 0.596629 0.603555 0.626707 0.634681 0.646418 0.674907 0.678307 0.688606 0.698912 0.733791 0.773391 0.801267 0.817382 0.867725 0.874072 0.879605 0.914846 0.936717 0.948391 0.980099 0.989209 1.003222 1.043710 1.074255 1.098045 1.122356 1.165660 1.195148 1.255376 1.293737 1.392477 1.412424 1.438631 1.460013 1.591884 1.640096 22.262736 22.448411 22.538816 22.587198 22.618508 22.660860 22.672694 22.734027 22.767678 31.432405 31.532359 41.414035 41.461659 29.118109 29.118690 22.045919 22.048158 15.955171 15.954326 15.953923 15.953674 15.955277 15.954424 15.956294 15.955034 15.954854 2.418952 2.497477 2.124479 1.840427 1.740371 1.925536 1.640332 1.765666 1.674989 1.649553 1.680963 1.709802 1.615393 1.374196 1.327280 1.694412 1.463702 1.511021 1.501662 1.757979 1.631497 1.528299 1.529898 1.582786 1.601252 1.555286 1.851841 1.237715 1.874458 1.196666 1.733476 2.109277 1.736541 1.711328 1.465277 2.867194 1.736626 1.818813 2.102309 2.139604 1.717114 1.811679 1.407035 1.275125 1.930224 1.407177 1.259793 1.536721 1.384551 1.395596 1.344866 1.456609 1.503061 1.540185 1.311044 1.548116 1.501413 1.718465 1.344882 1.818726 1.378416 1.743826 1.584970 1.717065 1.470022 1.524719 2.358514 1.537296 2.135858 1.979884 1.764654 1.943218 1.771732 1.912379 1.889261 1.966261 2.167569 2.248341 1.921387 2.219203 2.643510 2.214429 2.553066 2.232309 2.176761 2.503944 2.730661 2.290560 2.290645 2.512340 2.780287 2.490083 2.259668 2.436907 2.304011 2.409421 2.759911 2.856875 2.969171 2.786400 2.658671 2.825888 2.959852 2.858656 2.909309 2.743261 2.938623 2.630169 2.931386 2.723818 2.934409 2.713856 2.787028 2.754959 3.579694 3.994257 2.988937 3.888515 4.687051 4.530665 57.412825 57.404237 57.404877 57.403696 57.413740 57.395721 57.395885 57.393341 57.379640 80.069278 80.064041 105.851165 105.852230 6.040140753873D+02 PT1035.700S 2017-07-20T22:15:33.000+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 21 O O N N C C C C C C C C C H H H H H H H H -0.353727 -0.415339 -0.153343 -0.081326 0.269249 0.312953 -0.106879 -0.336579 -0.461336 -0.348563 -0.226679 -0.211603 -0.157547 0.285815 0.248555 0.274345 0.267558 0.238949 0.219352 0.367421 0.368724 0.00000 -9.97156 -9.93778 -9.93069 -9.92847 -9.92387 -9.90633 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1.59188 1.64010 22.26274 22.44841 22.53882 22.58720 22.61851 22.66086 22.67269 22.73403 22.76768 31.43241 31.53236 41.41403 41.46166 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84911 -18.78127 -14.12861 -14.01569 -9.97383 -9.97156 -9.93778 -9.93069 -9.92847 -9.92387 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13254 0.85918 0.96789 0.94177 1.10913 1.05460 1.21048 0.38926 0.29055 0.40848 1.13252 0.85926 0.96323 0.93593 0.91421 1.12618 1.33508 0.24716 0.37225 0.55286 1.15927 0.83093 0.84114 0.71057 0.92458 0.92044 1.17753 0.07377 0.10787 0.39481 1.16019 0.82981 0.91890 0.84279 0.72500 1.08440 0.94427 0.03036 0.29693 0.32339 1.17435 0.81384 0.75494 0.47196 0.90392 0.91010 0.78832 -0.08628 -0.16747 0.22455 1.17436 0.81385 0.76338 0.34012 0.78847 0.96459 0.82778 -0.07899 -0.14381 0.20459 1.17436 0.81390 0.76764 0.39027 0.88015 0.90452 0.80118 -0.07900 0.07400 0.22397 1.17437 0.81406 0.75401 0.55609 0.93119 0.94290 0.73735 0.07074 0.11051 0.21159 1.17422 0.81425 0.73273 0.53901 0.91275 0.89125 0.85956 0.18337 0.09319 0.30896 1.17431 0.81415 0.74517 0.54362 0.95439 0.88105 0.79629 0.14562 0.05419 0.26064 1.17437 0.81419 0.76710 0.46158 0.97304 0.82581 0.79698 0.13621 0.06187 0.21302 1.17432 0.81423 0.74763 0.51882 0.90611 0.93216 0.79896 -0.07189 0.11389 0.26013 1.17444 0.81412 0.75687 0.53007 0.90888 0.94594 0.73720 -0.05193 0.10694 0.24659 0.50959 0.20139 0.51338 0.24541 0.51027 0.21868 0.50823 0.21528 0.51154 0.25168 0.51595 0.26607 0.47457 0.15936 0.48698 0.14937 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C H H H H H H H H -0.363888 -0.438691 -0.140906 -0.156038 0.211776 0.345676 0.049003 -0.302813 -0.509294 -0.369433 -0.224165 -0.194362 -0.169117 0.289022 0.241212 0.271051 0.276493 0.236781 0.217979 0.366064 0.363650 0.00000 -1.32042518e+00 -1.74034685e-01 -4.86971587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3562 -0.4424 -1.2378 3.6044 -67.0697 -63.6133 -78.9167 -1.4204 4.2097 -2.8474 2.7968 6.2533 -9.0501 -1.4204 4.2097 -2.8474 15.0216 3.4152 3.5439 -4.1406 -29.0351 -11.0650 -4.4653 2.0629 -2.0915 8.9689 -1769.1800 -859.2506 -85.8297 -92.7733 27.7972 -5.7629 -2.5400 -2.4714 6.2245 -388.5131 -358.8624 -195.9335 -22.5625 12.5165 -16.6496 0 -606.814785 7.11E-9 6.856E-5 2.0793804,4.6491479,-6.7285283,-1.0559965,3.1298242,-2.1169783 C01 [X(C9H8N2O2)] -1.3204252 -0.1740347 -0.4869716 @ -0.000049131 0.000009310 0.000023756 -0.000123669 -0.000105006 0.000016374 -0.000055073 -0.000003260 0.000045927 0.000254300 -0.000054298 0.000017902 0.000033033 0.000043255 0.000059197 0.000084351 -0.000106564 -0.000031342 -0.000183062 0.000154279 -0.000130002 -0.000147377 -0.000063773 -0.000000113 0.000094458 0.000118312 0.000000533 -0.000013344 0.000022335 0.000042970 -0.000021960 0.000007438 -0.000056447 0.000148446 0.000034172 0.000001899 -0.000057148 -0.000027817 0.000004870 0.000025738 0.000021635 0.000000490 -0.000004821 -0.000044503 0.000009320 -0.000031494 0.000004931 0.000001975 0.000024027 -0.000001947 0.000015055 -0.000005577 0.000006629 -0.000004431 0.000012610 -0.000014925 -0.000005178 0.000020388 -0.000046131 -0.000024875 -0.000004696 0.000045927 0.000012121 168.10849999999994 AuxInfo=1/0/N:13,12,8,10,9,11,5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OONN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s5;s6;s7;s3;s8s11;s9s10;s8;s9;s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000146491 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:13,12,8,10,9,11,5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OONN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s5;s6;s7;s3;s8s11;s9s10;s8;s9;s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17795.inp" -scrdir="/scratch/" chk=000146491-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 000146491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000293 0.000085 0.004539 0.001019 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.162822e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.8698853247 146 344 146 46 46 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 21 21 21 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 0 168.10849999999994 AuxInfo=1/0/N:13,12,8,10,9,11,5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OONN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s5;s6;s7;s3;s8s11;s9s10;s8;s9;s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.261715 0.000000 1.437460 6.062342 0.000000 6.122031 1.473114 4.821324 0.000000 3.749415 3.686028 2.422056 2.400014 0.000000 2.445880 4.817949 1.411031 3.721488 1.464697 0.000000 4.960610 2.303649 3.772509 1.348601 1.482156 2.517377 0.000000 4.186041 4.302469 2.749336 2.837243 1.403422 2.478452 2.537232 0.000000 2.839781 5.005910 2.459215 4.257069 2.515837 1.397609 2.911105 3.773595 0.000000 5.130030 2.697784 4.252604 2.496469 2.520387 2.843690 1.454297 3.828786 2.482011 0.000000 2.378948 6.476900 1.374341 5.082911 2.843438 2.482832 4.324907 2.433152 3.748453 5.151370 0.000000 3.663093 5.729819 2.378226 4.266189 2.471809 2.873866 3.848722 1.429178 4.270334 4.990252 1.390541 0.000000 4.275978 4.084961 3.746231 3.734147 2.866520 2.428234 2.469819 4.268715 1.438531 1.387270 4.911030 5.131220 0.000000 5.279209 3.926626 3.842559 2.486373 2.146796 3.461643 2.741037 1.093290 4.655802 4.178695 3.425811 2.195308 4.904401 0.000000 2.536508 6.060319 2.744577 5.347344 3.511151 2.182575 4.001245 4.657558 1.092696 3.457431 4.115350 4.912742 2.200340 5.612990 0.000000 6.197962 2.336871 5.343853 2.758278 3.502086 3.935181 2.189014 4.714694 3.473969 1.091496 6.217164 5.965780 2.166415 4.885266 4.359581 0.000000 2.489200 7.566409 2.093646 6.166285 3.929843 3.418577 5.409715 3.459822 4.550840 6.181302 1.090637 2.210340 5.822134 4.382749 4.711789 7.258442 0.000000 4.525566 6.403128 3.366608 4.932003 3.463110 3.965370 4.738994 2.204897 5.361334 5.975865 2.147333 1.091788 6.201783 2.551753 5.981237 6.905356 2.559257 0.000000 4.913583 4.724558 4.629861 4.635582 3.962911 3.411831 3.460503 5.364696 2.179124 2.147499 5.875751 6.194248 1.096547 5.988178 2.501391 2.491129 6.723185 7.272477 0.000000 1.003144 7.230854 1.953420 6.197288 3.932886 2.569348 4.978809 4.561407 2.628084 4.962488 3.041107 4.222677 3.998785 5.633581 2.203621 5.985877 3.236261 5.135165 4.523351 0.000000 8.015407 0.990738 6.744726 1.933610 4.326202 5.586249 3.085982 4.679578 5.908951 3.671960 7.000185 6.096767 5.056799 4.083893 6.979135 3.313817 8.077373 6.631923 5.715196 8.031274 0.000000 C9H8N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:13,12,8,10,9,11,5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OONN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s5;s6;s7;s3;s8s11;s9s10;s8;s9;s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4979633 0.6134088 0.4358978 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= 4465 NPrTT= 23302 LenC2= 4194 LenP2D= 14890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.81D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -606.552368449197 -606.515424534861 0.036943914336 -606.463031464574 0.052393070287 -606.225583074854 0.237448389721 -606.225557838472 0.000025236382 -603.272635868804 2.952921969668 -605.612158311067 -2.339522442264 -606.687271708919 -1.075113397852 -606.723360843880 -0.036089134961 -606.801907113855 -0.078546269975 -606.812474845251 -0.010567731396 -606.814071302830 -0.001596457579 -606.814731851078 -0.000660548248 -606.814776394628 -0.000044543549 -606.814781285102 -0.000004890474 -606.814781842548 -0.000000557446 -606.814781895858 -0.000000053310 -606.814781907072 -0.000000011214 -606.814781907888 -0.000000000816 -606.814781907973 -0.000000000085 -606.814781907984 -0.000000000011 -606.814781907984 0.000000000000 -606.814781908 22 6.040140858548e+02 -2.900584633169e+03 9.478858800817e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 2.89D+03 5.07D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 1.14D+03 5.59D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 4.36D+00 2.99D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 3.72D-03 6.98D-03. 53 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 4.87D-07 7.14D-05. 8 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 2.40D-11 4.25D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 1.93D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 315 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.836 -3.959 150.343 0.336 1.627 48.560 750.710 10.170 344.802 -5.314 2.531 72.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT845.500S 2017-07-20T22:19:53.000+02:00 -18.84911 -18.78127 -14.12861 -14.01569 -9.97384 -9.97156 -9.93778 -9.93069 -9.92847 -9.92387 -9.90633 -9.89872 -9.88634 -1.04666 -0.95510 -0.87572 -0.79443 -0.75426 -0.73360 -0.70159 -0.64371 -0.60419 -0.59616 -0.55930 -0.50580 -0.49917 -0.47943 -0.45699 -0.43643 -0.42449 -0.41302 -0.39719 -0.37692 -0.37177 -0.36682 -0.35131 -0.34002 -0.32513 -0.30910 -0.30553 -0.29552 -0.26832 -0.23954 -0.21766 -0.21212 -0.14291 -0.09688 -0.05574 -0.03015 0.00044 0.02560 0.03673 0.04273 0.08604 0.09139 0.10773 0.12336 0.12871 0.14151 0.14989 0.16721 0.17777 0.19534 0.20623 0.22316 0.23446 0.24046 0.24779 0.25393 0.28060 0.28673 0.28983 0.30943 0.31683 0.33186 0.33795 0.34514 0.35326 0.35667 0.36837 0.37598 0.38748 0.39705 0.40105 0.41348 0.42408 0.44251 0.44470 0.44961 0.47167 0.48162 0.51659 0.53257 0.55018 0.56031 0.57402 0.57903 0.59663 0.60356 0.62671 0.63468 0.64642 0.67491 0.67831 0.68861 0.69892 0.73379 0.77340 0.80129 0.81739 0.86773 0.87407 0.87960 0.91485 0.93671 0.94838 0.98009 0.98921 1.00322 1.04373 1.07427 1.09801 1.12235 1.16564 1.19515 1.25538 1.29373 1.39248 1.41241 1.43863 1.46002 1.59189 1.64010 22.26274 22.44841 22.53882 22.58720 22.61851 22.66086 22.67269 22.73402 22.76768 31.43240 31.53236 41.41403 41.46166 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 O O N N C C C C C C C C C H H H H H H H H -0.363885 -0.438700 -0.140967 -0.156057 0.211822 0.345717 0.049141 -0.302878 -0.509316 -0.369536 -0.224161 -0.194350 -0.169114 0.289037 0.241209 0.271075 0.276484 0.236790 0.217978 0.366058 0.363653 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C 0.002174 -0.075048 -0.140967 -0.156057 0.211822 0.345717 0.049141 -0.013842 -0.268107 -0.098461 0.052323 0.042440 0.048864 0.00000 1.31486601e+00 -2.29005590e-01 4.79106068e-01 2.16835790e+02 -3.95947019e+00 1.50343459e+02 3.36145367e-01 1.62717021e+00 4.85595043e+01 -0.0003 -0.0001 0.0007 7.3832 12.1868 14.7696 61.3867 137.4466 159.7965 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 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 61.3785 137.4453 159.7963 193.1121 220.8601 238.3372 297.5069 313.6290 341.5309 373.0721 426.8771 448.2874 488.3769 499.8707 523.9868 531.4024 581.2233 631.9191 689.5202 720.0131 742.8874 762.4256 782.2951 828.4633 841.6625 850.3706 898.6743 941.1176 956.3128 970.3568 1054.1728 1073.6454 1108.5890 1136.7984 1168.7481 1181.5874 1231.1084 1265.4110 1308.0556 1346.0648 1372.2365 1381.7710 1421.4239 1460.4345 1484.6133 1520.7166 1544.7572 1565.4432 1634.9071 3130.8228 3167.8222 3171.3318 3186.5768 3195.3121 3213.5662 3376.3347 3576.4148 5.7388 4.6325 5.8263 5.9711 3.5805 5.7521 1.5382 2.6915 7.6655 1.8795 1.7862 6.2068 7.2740 3.7721 4.9847 3.3390 6.5651 4.3351 6.0340 1.7438 1.2559 2.3916 5.4708 1.5289 5.5051 6.7562 1.3039 8.0570 1.3753 1.2897 2.3752 1.8003 2.8948 1.8396 1.4994 1.2160 1.4227 1.5467 1.7970 2.3764 2.0092 1.9303 2.7342 3.0198 4.2748 6.7935 6.4929 4.9827 7.6072 1.0883 1.0897 1.0924 1.0918 1.0942 1.0993 1.0676 1.0673 0.0127 0.0516 0.0877 0.1312 0.1029 0.1925 0.0802 0.1560 0.5268 0.1541 0.1918 0.7349 1.0222 0.5553 0.8064 0.5555 1.3067 1.0199 1.6902 0.5326 0.4084 0.8191 1.9726 0.6183 2.2977 2.8785 0.6205 4.2045 0.7411 0.7155 1.5551 1.2227 2.0961 1.4007 1.2068 1.0002 1.2705 1.4592 1.8115 2.5369 2.2291 2.1714 3.2548 3.7948 5.5513 9.2564 9.1287 7.1943 11.9802 6.2849 6.4430 6.4730 6.5319 6.5824 6.6885 7.1703 8.0436 0.5047 6.9330 3.5165 0.6058 3.4335 13.0476 67.6309 49.1984 5.8764 84.8048 54.8674 4.7694 22.1789 4.0808 3.6171 14.3048 2.6338 0.9945 28.3224 3.2675 157.2846 13.9817 0.0046 13.6352 104.3476 68.7705 2.0289 108.6762 3.9989 2.8626 24.4969 14.9244 24.6023 7.3078 0.8186 10.9647 69.2729 9.0312 1.9824 25.5561 55.4774 108.9332 60.8026 34.6391 21.3367 20.3518 203.4007 7.3450 138.7636 25.4027 2.3467 5.0790 4.0136 4.4158 1.4134 7.5584 80.0302 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 0.00 0.31 0.01 0.00 0.22 0.00 0.00 0.08 0.01 0.00 0.21 0.00 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