Gaussian 09 GINC-KIMIK2030 CBGUSER 000142562 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2CC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s2;;s3s4;s5;s1s2s4;s6;s6;s2;s8;s9;s11s12;s4;s4;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9011.inp" -scrdir="/scratch/" chk=000142562.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 000142562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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 R24 1 2 2 2 3 4 4 4 4 5 6 6 8 8 9 9 10 10 10 11 11 12 12 13 7 3 7 10 5 5 7 14 15 6 8 9 11 16 12 17 18 19 20 13 21 13 22 23 1.2191 1.3695 1.3918 1.4416 1.2987 1.5064 1.4997 1.0921 1.0922 1.4497 1.3972 1.3972 1.3948 1.086 1.3948 1.087 1.0934 1.093 1.0933 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 3 3 7 2 5 5 5 7 7 14 3 3 4 5 5 8 1 1 2 6 6 11 6 6 12 2 2 2 18 18 19 8 8 13 9 9 13 11 11 12 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 10 10 5 7 14 15 14 15 15 4 6 6 8 9 9 2 4 4 11 16 16 12 17 17 18 19 20 19 20 20 13 21 21 13 22 22 12 23 23 114.3424 122.8287 122.8289 106.931 101.1159 111.3134 111.308 109.9955 110.0073 112.5235 113.0379 125.3023 121.6598 120.1561 120.1679 119.676 129.4483 125.9789 104.5728 120.1652 121.9984 117.8364 120.1587 121.3068 118.5344 108.6833 111.0152 108.6903 109.4525 109.5263 109.4502 119.9945 120.033 119.9725 119.9957 120.0234 119.9809 120.0098 120.0019 119.9883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 7 10 3 3 10 10 3 3 3 7 7 7 2 2 7 7 14 14 15 15 5 5 14 14 15 15 3 3 4 4 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 8 8 21 21 9 9 22 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 3 3 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 5 1 4 1 4 18 19 20 18 19 20 4 6 3 6 3 6 3 6 1 2 1 2 1 2 8 9 8 9 11 16 11 16 12 17 12 17 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 0.0142 -179.9751 179.9938 -0.0255 -0.017 179.9638 -59.5713 179.997 59.5638 120.4403 0.0086 -120.4246 0.0041 179.9587 -0.0184 -179.9749 116.7719 -63.1846 -116.82 63.2235 -179.994 0.0244 62.252 -117.7296 -62.2414 117.777 -179.9496 0.0217 0.0014 179.9726 179.9854 -0.0193 0.014 -179.9906 -179.9806 0.0204 -0.0093 179.9918 -0.0142 179.9973 179.9903 0.0018 0.0047 -179.9953 -179.9964 0.0036 0.0095 -179.9993 179.998 -0.0108 -0.0047 -179.9959 179.9952 0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4511 LenP2D= 15768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.34D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00920 0.01111 0.01141 0.01292 0.01431 0.01509 0.01865 0.01909 0.02130 0.02140 0.02143 0.02151 0.02156 0.02157 0.02157 0.02158 0.05423 0.06182 0.07600 0.07900 0.08429 0.09593 0.15429 0.16000 0.16000 0.16000 0.16000 0.16023 0.16079 0.16519 0.21140 0.22004 0.22210 0.23512 0.24102 0.25000 0.25018 0.25513 0.28679 0.30043 0.33948 0.34422 0.34435 0.34492 0.34567 0.34813 0.35193 0.35264 0.35272 0.35286 0.35327 0.38788 0.39953 0.42153 0.42540 0.44322 0.45822 0.46211 0.46505 0.46569 0.48912 0.63877 0.93171 RFO step: Lambda=-9.87308449D-06. 1 2 3 0.00105001 0.00000185 0.00000000 0.00000184 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.37942 2.67072 2.66267 2.75473 2.52518 2.87347 2.91120 2.08733 2.08731 2.77139 2.68911 2.69457 2.66667 2.07186 2.65887 2.06882 2.08611 2.08345 2.08612 2.67167 2.07066 2.67934 2.07074 2.07045 1.98994 2.09468 2.19856 1.87525 1.78895 1.97570 1.97575 1.92431 1.92432 1.87442 1.95302 2.12891 2.20125 2.10258 2.10652 2.07409 2.19395 2.27162 1.81761 2.10401 2.09311 2.08607 2.10141 2.07047 2.11130 1.93226 1.87264 1.93227 1.91254 1.90141 1.91254 2.09807 2.09029 2.09483 2.10117 2.08894 2.09308 2.08763 2.09717 2.09839 0.00001 -3.14154 -3.14154 -0.00005 0.00002 3.14150 -1.05528 -3.14157 1.05532 2.08635 0.00007 -2.08623 0.00003 -3.14156 -0.00006 3.14154 2.07231 -1.06928 -2.07246 1.06913 3.14154 0.00006 1.03336 -2.10813 -1.03340 2.10831 -3.14155 0.00007 0.00005 -3.14152 -3.14157 0.00001 0.00000 3.14158 3.14157 -0.00001 0.00000 -3.14158 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14158 3.14159 -0.00001 -0.00050 0.00092 -0.00116 -0.00004 -0.00009 -0.00082 -0.00079 -0.00002 -0.00001 0.00017 -0.00005 -0.00011 -0.00002 -0.00017 -0.00003 -0.00010 -0.00009 -0.00039 -0.00009 -0.00016 -0.00013 -0.00020 -0.00008 -0.00009 -0.00007 -0.00024 0.00031 -0.00038 0.00032 -0.00005 -0.00005 -0.00010 -0.00009 -0.00003 -0.00004 0.00003 0.00001 0.00007 -0.00002 -0.00005 0.00050 -0.00067 0.00017 0.00003 0.00007 -0.00011 0.00001 0.00007 -0.00008 0.00004 0.00002 0.00004 -0.00005 0.00000 -0.00005 -0.00005 0.00008 -0.00002 -0.00001 0.00010 -0.00010 0.00006 0.00002 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00006 -0.00006 0.00000 0.00000 -0.00007 -0.00008 0.00008 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00162 -0.00106 0.00010 0.00077 -0.00201 -0.00047 0.00011 0.00011 -0.00012 -0.00007 0.00000 -0.00039 -0.00009 -0.00060 -0.00015 -0.00022 0.00013 -0.00023 -0.00044 -0.00008 -0.00022 -0.00008 -0.00016 -0.00086 -0.00009 0.00095 0.00027 0.00105 0.00031 0.00029 0.00029 0.00028 -0.00202 -0.00071 -0.00013 0.00083 -0.00021 0.00032 -0.00011 -0.00061 0.00036 0.00025 0.00017 -0.00067 0.00050 -0.00016 -0.00063 0.00080 -0.00064 0.00117 -0.00063 -0.00012 0.00034 -0.00012 -0.00016 0.00014 0.00002 0.00020 0.00000 -0.00021 0.00006 0.00002 -0.00007 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00022 0.00001 -0.00021 0.00021 -0.00001 -0.00022 0.00000 -0.00001 -0.00001 0.00000 0.00111 0.00113 -0.00112 -0.00111 -0.00001 0.00002 -0.00109 -0.00106 0.00105 0.00108 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 0.00168 -0.00213 -0.00017 -0.00021 -0.00188 -0.00272 0.00003 0.00004 0.00049 0.00006 -0.00009 0.00022 -0.00040 0.00026 -0.00018 -0.00010 -0.00126 -0.00010 -0.00002 -0.00029 -0.00022 -0.00015 -0.00015 0.00053 -0.00162 0.00109 -0.00184 0.00065 0.00044 0.00042 -0.00032 -0.00028 -0.00087 0.00058 -0.00044 -0.00014 0.00034 -0.00023 -0.00011 0.00262 -0.00270 0.00008 0.00009 0.00070 -0.00079 0.00012 0.00059 -0.00071 0.00087 -0.00113 0.00086 -0.00039 0.00015 -0.00039 -0.00019 0.00037 -0.00018 -0.00015 0.00071 -0.00056 0.00024 0.00026 -0.00050 -0.00008 -0.00010 -0.00017 0.00017 -0.00015 0.00019 -0.00066 0.00000 0.00068 -0.00068 -0.00002 0.00066 -0.00005 0.00001 0.00014 0.00009 0.00037 0.00031 -0.00013 -0.00018 0.00018 -0.00018 -0.00054 -0.00090 0.00091 0.00055 -0.00004 -0.00006 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00012 0.00330 -0.00319 -0.00007 0.00056 -0.00389 -0.00319 0.00014 0.00015 0.00037 -0.00001 -0.00009 -0.00017 -0.00048 -0.00035 -0.00032 -0.00032 -0.00114 -0.00033 -0.00046 -0.00037 -0.00044 -0.00023 -0.00030 -0.00033 -0.00171 0.00204 -0.00157 0.00170 0.00074 0.00071 -0.00004 0.00000 -0.00289 -0.00013 -0.00057 0.00070 0.00013 0.00009 -0.00022 0.00201 -0.00235 0.00033 0.00026 0.00002 -0.00029 -0.00004 -0.00005 0.00009 0.00023 0.00004 0.00022 -0.00050 0.00049 -0.00051 -0.00035 0.00051 -0.00016 0.00005 0.00072 -0.00077 0.00030 0.00028 -0.00057 -0.00007 -0.00010 -0.00016 0.00015 -0.00013 0.00018 -0.00045 0.00001 0.00047 -0.00048 -0.00002 0.00044 -0.00004 -0.00001 0.00013 0.00009 0.00149 0.00144 -0.00125 -0.00129 0.00017 -0.00016 -0.00163 -0.00196 0.00196 0.00163 -0.00003 -0.00005 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 2.37930 2.67401 2.65948 2.75466 2.52574 2.86958 2.90802 2.08746 2.08746 2.77176 2.68910 2.69449 2.66651 2.07138 2.65853 2.06849 2.08579 2.08231 2.08579 2.67121 2.07029 2.67890 2.07051 2.07015 1.98961 2.09297 2.20060 1.87368 1.79065 1.97644 1.97647 1.92427 1.92432 1.87153 1.95290 2.12834 2.20194 2.10271 2.10660 2.07387 2.19597 2.26928 1.81794 2.10427 2.09314 2.08578 2.10137 2.07042 2.11139 1.93249 1.87268 1.93249 1.91204 1.90190 1.91203 2.09772 2.09080 2.09467 2.10122 2.08965 2.09231 2.08793 2.09744 2.09781 -0.00006 3.14154 3.14149 0.00011 -0.00012 -3.14150 -1.05573 -3.14157 1.05579 2.08588 0.00004 -2.08579 -0.00002 -3.14157 0.00008 -3.14156 2.07380 -1.06784 -2.07371 1.06784 -3.14148 -0.00010 1.03173 -2.11009 -1.03144 2.10993 -3.14158 0.00002 0.00006 -3.14153 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001159 0.000214 0.005765 0.001050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.775653e-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 R24 1 2 2 2 3 4 4 4 4 5 6 6 8 8 9 9 10 10 10 11 11 12 12 13 7 3 7 10 5 5 7 14 15 6 8 9 11 16 12 17 18 19 20 13 21 13 22 23 1.2591 1.4133 1.409 1.4577 1.3363 1.5206 1.5405 1.1046 1.1046 1.4666 1.423 1.4259 1.4111 1.0964 1.407 1.0948 1.1039 1.1025 1.1039 1.4138 1.0957 1.4178 1.0958 1.0956 -DE/DX = -0.0005|-DE/DX = 0.0009|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 3 7 2 5 5 5 7 7 14 3 3 4 5 5 8 1 1 2 6 6 11 6 6 12 2 2 2 18 18 19 8 8 13 9 9 13 11 11 12 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 10 10 5 7 14 15 14 15 15 4 6 6 8 9 9 2 4 4 11 16 16 12 17 17 18 19 20 19 20 20 13 21 21 13 22 22 12 23 23 114.0153 120.0165 125.9683 107.4441 102.4992 113.1995 113.2023 110.2546 110.2555 107.3965 111.9001 121.9776 126.1223 120.469 120.6946 118.8364 125.7043 130.1543 104.1414 120.5507 119.9266 119.5228 120.4021 118.6291 120.9688 110.7104 107.2942 110.7107 109.5805 108.9427 109.5807 120.2103 119.765 120.0247 120.388 119.6873 119.9247 119.6126 120.1587 120.2287 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 7 10 3 3 10 10 3 3 3 7 7 7 2 2 7 7 14 14 15 15 5 5 14 14 15 15 3 3 4 4 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 8 8 21 21 9 9 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 3 3 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 5 1 4 1 4 18 19 20 18 19 20 4 6 3 6 3 6 3 6 1 2 1 2 1 2 8 9 8 9 11 16 11 16 12 17 12 17 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 0.0007 180.003 180.0033 -0.0026 0.0009 -180.0051 -60.4633 -179.9988 60.4653 119.5392 0.0037 -119.5322 0.0017 -179.9982 -0.0032 -180.0032 118.7346 -61.2655 -118.7434 61.2566 -180.003 0.0033 59.2069 -120.7868 -59.2092 120.7971 -179.9973 0.004 0.0028 -179.9959 -179.9989 0.0007 -0.0002 -180.0006 179.9988 -0.0006 0.0001 180.0006 0.0002 -180.0 180.0006 0.0004 0.0001 -179.9998 179.9995 -0.0003 0.0 180.0004 180.0002 0.0006 -0.0001 -180.0005 179.9997 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2CC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s2;;s3s4;s5;s1s2s4;s6;s6;s2;s8;s9;s11s12;s4;s4;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362131 0.000000 3.500038 1.369489 0.000000 2.425594 2.288360 2.342520 0.000000 3.515204 2.144329 1.298737 1.506448 0.000000 4.875556 3.555890 2.442240 2.581408 1.449725 0.000000 1.219121 1.391824 2.320347 1.499684 2.321542 3.722307 0.000000 5.368025 4.585608 3.683258 2.943250 2.467588 1.397203 4.370077 0.000000 5.976640 4.241865 2.906154 3.854825 2.467710 1.397175 4.769924 2.416043 0.000000 2.960320 1.441628 2.468691 3.687381 3.523982 4.870548 2.488178 5.988781 5.335417 0.000000 6.761910 5.890316 4.858900 4.337771 3.746643 2.419978 5.759243 1.394825 2.789842 7.257281 0.000000 7.254484 5.626812 4.299748 5.001279 3.746667 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23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 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|23 H 1S|2S 1.13245 0.85924 0.97244 0.83274 1.15247 1.22411 1.03120 0.26631 0.37070 0.36289 1.15918 0.83103 0.83422 0.66097 0.92647 0.98351 1.17640 0.03573 0.11157 0.42691 1.15988 0.83007 0.89896 0.79714 0.83536 1.16235 0.88373 -0.05890 0.23650 0.26928 1.17409 0.81413 0.72548 0.64982 0.88583 0.92347 0.94685 0.10892 0.16662 0.27349 1.17429 0.81387 0.76713 0.36160 0.93803 0.86795 0.79815 -0.07655 0.10142 0.19892 1.17429 0.81381 0.75872 0.39928 0.91191 0.94031 0.79153 -0.09676 -0.27594 0.20870 1.17444 0.81400 0.78958 0.19410 0.91909 0.85460 0.75799 0.10602 0.07586 0.15486 1.17432 0.81398 0.75113 0.55349 0.93684 0.93770 0.76645 0.02647 0.15192 0.25102 1.17434 0.81400 0.75376 0.53749 0.93595 0.94824 0.75034 0.08423 0.16081 0.22238 1.17417 0.81439 0.73701 0.68458 0.86077 0.89401 0.96958 0.13304 0.14491 0.20726 1.17437 0.81407 0.75432 0.51732 0.93007 0.94198 0.75566 0.02912 0.10366 0.23989 1.17438 0.81410 0.75534 0.51596 0.93193 0.94102 0.75241 0.00861 0.09965 0.24281 1.17439 0.81412 0.75772 0.50851 0.94854 0.92155 0.75303 0.15566 -0.03618 0.23827 0.50634 0.20832 0.50631 0.20840 0.52278 0.22993 0.51673 0.21297 0.51392 0.24349 0.50719 0.23111 0.51397 0.24340 0.52042 0.24547 0.52029 0.24416 0.52012 0.24301 2.4113 0.7435 -0.0016 2.5233 -76.6330 -71.9402 -77.1940 -10.7808 -0.0001 -0.0015 -1.3773 3.3155 -1.9382 -10.7808 -0.0001 -0.0015 76.3871 -0.5175 0.0108 20.8156 51.3721 -0.0256 -12.6438 -2.4180 0.0007 0.0161 -3022.6692 -630.1985 -92.1136 -171.4930 -0.0491 -2.2827 0.0106 0.0072 -0.0051 -613.1976 -561.2749 -123.5870 -0.0080 -0.0087 8.4954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2CC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s2;;s3s4;s5;s1s2s4;s6;s6;s2;s8;s9;s11s12;s4;s4;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375199 0.000000 3.570018 1.413282 0.000000 2.541729 2.327934 2.369286 0.000000 3.630187 2.217035 1.336268 1.520576 0.000000 5.040962 3.626896 2.451954 2.663113 1.466556 0.000000 1.259135 1.409025 2.367192 1.540543 2.387338 3.823524 0.000000 5.625833 4.711886 3.735672 3.084524 2.508428 1.423015 4.537915 0.000000 6.119308 4.293521 2.903577 3.946804 2.513747 1.425907 4.862642 2.452647 0.000000 3.004168 1.457742 2.486685 3.758525 3.592205 4.913514 2.554044 6.100347 5.325763 0.000000 7.036929 6.019558 4.912110 4.495665 3.803155 2.461242 5.939308 1.411143 2.828231 7.357841 0.000000 7.432304 5.694189 4.309943 5.120474 3.802119 2.458355 6.186109 2.824475 1.407015 6.726505 2.447468 0.000000 7.836053 6.436369 5.148155 5.349871 4.312400 2.845847 6.647658 2.449050 2.451177 7.632286 1.413787 1.417847 0.000000 2.908353 3.087104 3.130638 1.104565 2.203519 3.038338 2.184381 3.144320 4.368494 4.455014 4.493571 5.415623 5.474178 0.000000 2.908375 3.087177 3.130714 1.104557 2.203548 3.038324 2.184386 3.144280 4.368468 4.455128 4.493512 5.415575 5.474116 1.780354 0.000000 5.183734 4.754821 4.064456 2.715086 2.731726 2.187174 4.254182 1.096382 3.449688 6.204311 2.172132 3.920836 3.438685 2.583525 2.583490 0.000000 6.071283 3.962965 2.561617 4.236165 2.715714 2.174314 4.824304 3.438843 1.094771 4.747194 3.922906 2.182536 3.449104 4.775904 4.775890 4.347482 0.000000 3.754599 2.117039 2.801176 4.338697 3.985160 5.182608 3.269137 6.431286 5.421517 1.103924 7.618178 6.784828 7.776398 5.189623 4.871814 6.629363 4.740004 0.000000 2.561586 2.072705 3.375577 4.072165 4.284553 5.698319 2.614540 6.761533 6.273510 1.102514 8.087399 7.680482 8.494151 4.682713 4.682800 6.706210 5.777975 1.802764 0.000000 3.754528 2.117046 2.801196 4.338635 3.985144 5.182610 3.269105 6.431251 5.421584 1.103929 7.618163 6.784898 7.776428 4.871587 5.189668 6.629290 4.740123 1.796807 1.802769 0.000000 7.646703 6.885950 5.873724 5.127478 4.680781 3.451358 6.637959 2.174223 3.923977 8.270838 1.095747 3.442121 2.179396 4.990555 4.990489 2.495385 5.018637 8.568482 8.931813 8.568448 0.000000 8.287229 6.377866 4.965638 6.082047 4.681328 3.449085 7.029495 3.920261 2.169707 7.255833 3.440834 1.095786 2.182008 6.415897 6.415847 5.016622 2.513094 7.220212 8.271811 7.220317 4.348603 0.000000 8.920767 7.525247 6.221739 6.420994 5.408036 3.941483 7.739212 3.441930 3.443254 8.700603 2.180742 2.185150 1.095636 6.501507 6.501440 4.342301 4.355772 8.816432 9.578330 8.816467 2.512515 2.516095 0.000000 2.2526975 0.4146077 0.3517322 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4491 LenP2D= 15636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.24D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.769186553281 -570.650996398165 0.118190155116 -570.958291242245 -0.307294844080 -571.003323662784 -0.045032420539 -571.017500321244 -0.014176658460 -571.019524055089 -0.002023733845 -571.019627795794 -0.000103740705 -571.019640003338 -0.000012207544 -571.019641945710 -0.000001942372 -571.019622127247 0.000019818463 -571.019622003369 0.000000123878 -571.019622302050 -0.000000298682 -571.019622370159 -0.000000068109 -571.019622395725 -0.000000025565 -571.019622396855 -0.000000001131 -571.019622396876 -0.000000000021 -571.019622396895 -0.000000000019 -571.019622396902 -0.000000000006 -571.019622397 18 5.692035508688e+02 -2.793294335888e+03 9.215711031896e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.48664847e-01 2.92509835e-01 -6.28415510e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.058495890 -0.022305097 -0.000009879 -0.039425558 -0.008889053 -0.000001913 0.004979645 0.037133650 -0.000004520 0.009799545 0.010769381 0.000083843 0.027604234 -0.032664174 -0.000032783 -0.016229683 0.007659615 -0.000008134 0.036435189 0.005613938 -0.000017218 0.005052650 -0.014441598 0.000018769 0.008891386 0.017543227 0.000016439 0.005521324 0.012787506 0.000084522 0.003730469 -0.008609305 -0.000023182 0.000807111 0.009797173 -0.000000416 0.015225667 -0.001620845 0.000012014 0.001661296 -0.009109505 -0.001744970 0.001641761 -0.009092424 0.001701138 -0.005765893 -0.003754319 0.000003888 -0.006741950 0.002109381 0.000003592 -0.003177258 0.006999450 0.004523831 -0.001079791 -0.006774266 0.000006432 -0.003152282 0.007039711 -0.004601623 0.002995504 -0.005647547 -0.000000733 0.003036945 0.005648814 -0.000002957 0.006685580 -0.000193716 -0.000006141 0.058495890 0.013470744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -571.033812233345 -571.033838719121 -0.000026485775 -571.033821720018 0.000016999103 -571.033857356199 -0.000035636181 -571.033858538316 -0.000001182117 -571.033858605124 -0.000000066809 -571.033858621945 -0.000000016821 -571.033858624453 -0.000000002508 -571.033858624698 -0.000000000244 -571.033858624725 -0.000000000027 -571.033858624729 -0.000000000005 -571.033858625 11 5.682533636975e+02 -2.765934515831e+03 9.085050301791e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749323 -14.069159 -14.046124 -10.011789 -9.958786 -9.934523 -9.932315 -9.931221 -9.919534 -9.917686 -9.917234 -9.915981 -9.913530 -0.978808 -0.933555 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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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 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|23 H 1S|2S 1.13253 0.85917 0.97642 0.85105 1.09506 1.24466 1.03384 0.26058 0.40375 0.37580 1.15929 0.83098 0.83711 0.68291 0.90735 0.97339 1.16334 0.07656 0.10731 0.42997 1.16003 0.82996 0.90548 0.83332 0.81475 1.13775 0.87346 -0.02924 0.24734 0.28342 1.17416 0.81416 0.72230 0.68842 0.86089 0.91696 0.94249 0.10485 0.16868 0.25441 1.17438 0.81392 0.76712 0.39778 0.92462 0.85435 0.78736 -0.09788 0.06914 0.20875 1.17435 0.81387 0.75512 0.44961 0.89574 0.92887 0.78467 -0.10316 -0.26131 0.21599 1.17456 0.81407 0.78969 0.23213 0.89963 0.83294 0.74449 0.08404 0.07064 0.16774 1.17438 0.81402 0.75063 0.57135 0.92558 0.92705 0.75993 0.03609 0.15115 0.25495 1.17438 0.81403 0.75379 0.55448 0.92970 0.93524 0.74464 0.07636 0.15417 0.22630 1.17422 0.81443 0.73628 0.69219 0.86318 0.87488 0.96329 0.14061 0.13501 0.20964 1.17441 0.81412 0.75453 0.52792 0.91996 0.93342 0.75239 0.02927 0.09018 0.24395 1.17442 0.81414 0.75488 0.52960 0.92149 0.93355 0.74934 0.00350 0.09881 0.24663 1.17443 0.81416 0.75726 0.52768 0.94065 0.90974 0.74717 0.14855 -0.02936 0.24309 0.50094 0.21968 0.50094 0.21968 0.51792 0.24679 0.51252 0.21778 0.50939 0.24796 0.50401 0.23675 0.50939 0.24796 0.51569 0.25543 0.51559 0.25417 0.51540 0.25229 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 23 O N N C C C C C C C C C C H H H H H H H H H H -0.232866 -0.168212 -0.056264 -0.647324 0.100452 0.346244 0.190057 -0.365120 -0.363092 -0.603724 -0.240144 -0.226359 -0.233369 0.279378 0.279378 0.235289 0.269704 0.242655 0.259237 0.242653 0.228882 0.230238 0.232307 0.00000 1.08145087e+00 2.63169477e-01 -4.10990183e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7488 0.6689 -0.0001 2.8290 -78.4103 -70.5437 -78.0790 -11.0606 0.0010 -0.0003 -2.7327 5.1340 -2.4013 -11.0606 0.0010 -0.0003 94.9400 1.0246 0.0488 18.5037 55.1912 0.0133 -12.3231 -1.6758 0.0151 0.0019 -3197.5360 -642.3152 -93.8534 -194.8228 -0.0249 -9.2063 0.0214 -0.0284 0.0204 -630.3331 -587.1883 -127.4169 -0.0078 -0.0110 6.7554 0 -571.0338586 4.432E-9 3.859E-4 -2.0316636,3.817,-1.7853364,-8.2232988,0.0007602,-0.0002042 C01 [X(C10H10N2O1)] 1.0814509 0.2631695 -0.0000411 @ 0.000669700 -0.000197971 0.000004316 -0.001186327 -0.001726894 0.000001205 0.000981868 0.000449936 0.000001077 -0.000445324 0.001101528 0.000000984 -0.000639772 -0.000734943 0.000000129 0.000235422 0.000000261 0.000000928 0.000282861 0.001156661 -0.000012489 -0.000140371 0.000051986 0.000000330 -0.000144249 -0.000127803 -0.000000012 -0.000021999 0.000042922 0.000000143 0.000102860 -0.000111677 0.000000072 0.000041825 0.000037782 -0.000000283 -0.000128724 -0.000020976 -0.000000720 -0.000008868 -0.000067402 0.000067074 -0.000005840 -0.000068537 -0.000063790 0.000156915 0.000109478 -0.000000293 0.000119089 -0.000046823 -0.000000139 -0.000059529 -0.000062588 -0.000058228 0.000323763 0.000221891 -0.000000503 -0.000059533 -0.000064463 0.000059950 -0.000026870 0.000129533 -0.000000109 0.000047324 -0.000120945 -0.000000079 -0.000094219 0.000049046 0.000000435 164.11979999999994 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2CC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s2;;s3s4;s5;s1s2s4;s6;s6;s2;s8;s9;s11s12;s4;s4;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000142562 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2CC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s2;;s3s4;s5;s1s2s4;s6;s6;s2;s8;s9;s11s12;s4;s4;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26233.inp" -scrdir="/scratch/" chk=000142562-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000142562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.001722 0.000387 0.008703 0.001862 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.270181e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.1422686916 150 352 150 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 23 23 23 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 0 164.11979999999994 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2CC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s2;;s3s4;s5;s1s2s4;s6;s6;s2;s8;s9;s11s12;s4;s4;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375198 0.000000 3.570018 1.413282 0.000000 2.541729 2.327935 2.369287 0.000000 3.630187 2.217035 1.336268 1.520577 0.000000 5.040962 3.626896 2.451954 2.663113 1.466555 0.000000 1.259135 1.409025 2.367192 1.540544 2.387339 3.823523 0.000000 5.625833 4.711886 3.735672 3.084524 2.508427 1.423015 4.537915 0.000000 6.119309 4.293521 2.903577 3.946805 2.513747 1.425907 4.862642 2.452647 0.000000 3.004167 1.457742 2.486685 3.758525 3.592204 4.913513 2.554043 6.100346 5.325763 0.000000 7.036930 6.019558 4.912111 4.495666 3.803155 2.461243 5.939309 1.411144 2.828231 7.357841 0.000000 7.432305 5.694189 4.309944 5.120474 3.802119 2.458356 6.186110 2.824475 1.407016 6.726506 2.447467 0.000000 7.836053 6.436369 5.148155 5.349870 4.312399 2.845847 6.647657 2.449049 2.451177 7.632286 1.413786 1.417847 0.000000 2.908354 3.087105 3.130639 1.104565 2.203520 3.038337 2.184382 3.144320 4.368494 4.455014 4.493572 5.415624 5.474177 0.000000 2.908375 3.087177 3.130715 1.104557 2.203548 3.038324 2.184386 3.144280 4.368468 4.455128 4.493512 5.415575 5.474116 1.780354 0.000000 5.183735 4.754822 4.064456 2.715086 2.731726 2.187174 4.254183 1.096382 3.449688 6.204311 2.172132 3.920836 3.438684 2.583525 2.583491 0.000000 6.071282 3.962964 2.561616 4.236165 2.715713 2.174313 4.824304 3.438842 1.094771 4.747193 3.922906 2.182537 3.449104 4.775904 4.775889 4.347481 0.000000 3.754598 2.117039 2.801176 4.338697 3.985159 5.182607 3.269136 6.431285 5.421517 1.103925 7.618178 6.784828 7.776397 5.189624 4.871814 6.629362 4.740003 0.000000 2.561586 2.072705 3.375577 4.072165 4.284554 5.698318 2.614539 6.761533 6.273510 1.102514 8.087399 7.680482 8.494151 4.682714 4.682800 6.706210 5.777975 1.802763 0.000000 3.754528 2.117046 2.801195 4.338635 3.985144 5.182609 3.269104 6.431250 5.421584 1.103928 7.618163 6.784898 7.776428 4.871588 5.189667 6.629290 4.740122 1.796806 1.802769 0.000000 7.646703 6.885950 5.873724 5.127477 4.680780 3.451358 6.637959 2.174223 3.923977 8.270837 1.095747 3.442121 2.179396 4.990555 4.990489 2.495385 5.018637 8.568482 8.931813 8.568447 0.000000 8.287229 6.377867 4.965638 6.082048 4.681328 3.449085 7.029496 3.920261 2.169708 7.255833 3.440834 1.095787 2.182008 6.415898 6.415848 5.016622 2.513094 7.220212 8.271812 7.220317 4.348603 0.000000 8.920767 7.525247 6.221738 6.420993 5.408035 3.941484 7.739212 3.441930 3.443254 8.700603 2.180741 2.185149 1.095636 6.501507 6.501440 4.342301 4.355772 8.816431 9.578329 8.816467 2.512515 2.516095 0.000000 C10H10N2O 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 0 164.11979999999994 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2CC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s2;;s3s4;s5;s1s2s4;s6;s6;s2;s8;s9;s11s12;s4;s4;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2526979 0.4146076 0.3517322 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= 4851 NPrTT= 25056 LenC2= 4491 LenP2D= 15636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.24D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.792859715068 -570.607852829639 0.185006885429 -570.972077232569 -0.364224402930 -571.019718623074 -0.047641390505 -571.031190210027 -0.011471586953 -571.033650008050 -0.002459798023 -571.033824126690 -0.000174118640 -571.033848234876 -0.000024108186 -571.033853514176 -0.000005279300 -571.033855598374 -0.000002084199 -571.033855227373 0.000000371001 -571.033855800463 -0.000000573090 -571.033855818492 -0.000000018029 -571.033855846817 -0.000000028325 -571.033855848850 -0.000000002034 -571.033855848961 -0.000000000111 -571.033855848983 -0.000000000021 -571.033855848979 0.000000000004 -571.033855849 18 5.682533927192e+02 -2.765934605597e+03 9.085050883369e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.64D-15 1.39D-09 XBig12= 7.16D+02 2.34D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.64D-15 1.39D-09 XBig12= 1.81D+02 3.00D+00. 69 vectors produced by pass 2 Test12= 6.64D-15 1.39D-09 XBig12= 9.13D-01 1.27D-01. 69 vectors produced by pass 3 Test12= 6.64D-15 1.39D-09 XBig12= 4.81D-04 2.40D-03. 51 vectors produced by pass 4 Test12= 6.64D-15 1.39D-09 XBig12= 1.40D-07 5.23D-05. 10 vectors produced by pass 5 Test12= 6.64D-15 1.39D-09 XBig12= 1.33D-11 4.61D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.39D-09 XBig12= 1.32D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 339 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.622 2.107 124.880 0.004 0.004 57.417 432.307 11.590 266.727 0.008 0.010 88.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT812.300S 2017-07-17T20:01:53.000+02:00 -18.74932 -14.06916 -14.04612 -10.01179 -9.95878 -9.93452 -9.93231 -9.93122 -9.91953 -9.91769 -9.91723 -9.91598 -9.91353 -0.97881 -0.93355 -0.80265 -0.77658 -0.71377 -0.69866 -0.68445 -0.64199 -0.58529 -0.55997 -0.54106 -0.50268 -0.46328 -0.45108 -0.44880 -0.42729 -0.40245 -0.40104 -0.39934 -0.38964 -0.38261 -0.36172 -0.35620 -0.34715 -0.33216 -0.31960 -0.31436 -0.31086 -0.26337 -0.25104 -0.23725 -0.21253 -0.19446 -0.09273 -0.04784 -0.03305 0.00321 0.06949 0.07533 0.09530 0.09744 0.09985 0.11984 0.12158 0.12559 0.13500 0.14704 0.15194 0.16523 0.17003 0.17702 0.19102 0.19690 0.20515 0.21633 0.22551 0.23031 0.24422 0.26555 0.26858 0.27172 0.27967 0.28869 0.29574 0.31624 0.32139 0.32542 0.33283 0.34321 0.36057 0.36964 0.38019 0.38399 0.38513 0.38919 0.40476 0.41921 0.42842 0.44034 0.44669 0.46828 0.47089 0.47949 0.49148 0.52072 0.52965 0.56097 0.57928 0.58284 0.60580 0.61766 0.63373 0.65420 0.65970 0.66269 0.70554 0.73616 0.76334 0.78841 0.81008 0.83931 0.88196 0.90619 0.90757 0.94098 0.94944 0.96548 0.99119 1.03852 1.05007 1.06098 1.09408 1.11101 1.12487 1.13815 1.17246 1.20236 1.27497 1.28210 1.35139 1.37424 1.47987 1.50804 1.67348 22.28841 22.45147 22.50147 22.53742 22.54667 22.59685 22.62650 22.67476 22.70849 22.76939 31.42885 31.53318 41.54516 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 23 O N N C C C C C C C C C C H H H H H H H H H H -0.232876 -0.168218 -0.056261 -0.647323 0.100463 0.346314 0.190061 -0.365133 -0.363129 -0.603712 -0.240156 -0.226356 -0.233375 0.279373 0.279373 0.235284 0.269704 0.242654 0.259230 0.242652 0.228883 0.230236 0.232310 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 N N C C C C C C C C C C -0.232876 -0.168218 -0.056261 -0.088576 0.100463 0.346314 0.190061 -0.129849 -0.093425 0.140824 -0.011273 0.003881 -0.001065 0.00000 -1.07761840e+00 2.78382829e-01 4.09214672e-05 2.17622333e+02 2.10714880e+00 1.24879812e+02 3.90502215e-03 3.79520811e-03 5.74165958e+01 -0.0009 -0.0003 0.0011 3.0523 4.1340 13.8678 52.4398 78.0838 116.9018 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 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|A|A|A 52.4287 78.0760 116.9018 138.5623 176.8118 185.0057 264.1413 313.0897 324.8078 361.4003 402.0098 437.0890 520.0947 546.3652 580.2707 613.3890 638.2632 651.4677 697.5130 763.3129 771.6757 852.2010 869.6919 918.9964 940.9148 956.8495 983.9112 987.3545 1003.2016 1017.8104 1042.0300 1067.4246 1087.7758 1115.3814 1127.7841 1173.9063 1189.5601 1211.6279 1216.9395 1305.1744 1325.9748 1378.6078 1384.6273 1405.5318 1429.0242 1437.3494 1469.0784 1479.6503 1486.8959 1519.4235 1583.8924 1613.3479 1648.3567 2992.6664 3020.5339 3076.7851 3082.0855 3111.9200 3124.0048 3131.5839 3144.0803 3157.2369 3168.2428 3.9911 4.9112 4.5370 1.0437 2.8660 3.8296 3.7298 5.6878 5.5346 6.0209 2.8241 2.5894 2.8520 4.3009 4.1042 6.4130 7.2801 5.6661 1.7805 5.1700 1.7816 1.2536 7.3189 1.7341 1.9804 2.8271 1.3758 6.1248 1.3328 3.1109 2.1172 5.8992 1.6725 1.1816 1.3041 1.0576 1.1204 1.7400 2.3672 2.4769 1.9480 4.0527 5.8031 1.1533 1.2158 2.3688 1.0430 2.2939 1.1912 5.2800 6.0909 5.9712 11.3722 1.0330 1.0614 1.1004 1.1025 1.1007 1.0854 1.0878 1.0929 1.0959 1.1009 0.0065 0.0176 0.0365 0.0118 0.0528 0.0772 0.1533 0.3285 0.3440 0.4633 0.2689 0.2915 0.4545 0.7564 0.8142 1.4216 1.7474 1.4168 0.5104 1.7748 0.6251 0.5364 3.2616 0.8629 1.0330 1.5251 0.7848 3.5179 0.7903 1.8988 1.3545 3.9602 1.1660 0.8661 0.9773 0.8587 0.9341 1.5050 2.0654 2.4860 2.0180 4.5381 6.5550 1.3424 1.4628 2.8834 1.3262 2.9590 1.5516 7.1819 9.0028 9.1574 18.2053 5.4507 5.7057 6.1374 6.1705 6.2804 6.2409 6.2853 6.3651 6.4362 6.5108 0.2185 0.0084 0.1678 0.0752 18.5941 3.7291 3.8824 1.9632 0.2392 2.7460 0.0112 0.4889 9.5515 27.7165 0.4889 1.8531 48.6210 2.8389 50.6750 0.2071 62.6883 0.0541 10.6185 5.3486 0.2166 89.5234 0.1776 0.2455 0.2993 0.6540 17.3863 65.5153 7.9508 2.0798 0.4593 0.0880 0.1499 28.9698 50.4892 53.4640 50.7571 12.7193 8.6562 19.8363 25.5482 13.6425 18.0035 6.5683 31.9190 3.4741 1.7477 3.3811 445.0626 57.1891 0.7007 0.6778 24.7783 2.3667 5.7805 1.4386 24.6304 20.6167 20.5162 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.20 0.00 0.00 0.01 -0.03 0.07 0.15 0.03 -0.07 0.15 0.00 0.00 -0.35 0.00 0.00 0.35 0.00 -0.11 -0.27 0.00 0.00 -0.13 0.00 0.11 -0.27 0.00 0.00 -0.35 0.00 0.00 0.37 0.00 0.00 0.01 0.00 0.00 0.23 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 -0.23 0.00 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 0.18 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 0.24 -0.11 -0.05 -0.23 0.11 0.05 -0.23 0.00 0.00 -0.14 0.00 0.00 -0.19 0.15 0.05 0.20 0.00 0.00 0.31 -0.15 -0.05 0.20 0.00 0.00 0.23 0.00 0.00 0.16 0.00 0.00 0.42 -0.13 -0.12 0.00 0.06 0.00 0.00 0.08 0.12 0.00 -0.10 0.11 0.00 0.00 0.18 0.00 0.00 0.14 0.00 -0.07 -0.02 0.00 0.12 0.06 0.00 -0.13 0.07 0.00 0.17 -0.12 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