Gaussian 09 GINC-KIMIK2108 CBGUSER 000152549 EM64L-G09RevD.01 2-Sep-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 170.10449999999997 0 1 AuxInfo=1/0/N:12,8,10,7,13,11,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s3;s3;s6;s2s3s4;s7;s4s5s10;s8;s1s12;s7;s8;s10;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30276.inp" -scrdir="/scratch/" chk=000152549.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 10 10 12 12 13 6 13 9 6 7 9 9 11 11 19 20 8 10 14 12 15 11 16 13 17 18 1.3579 1.3589 1.2316 1.4189 1.379 1.4139 1.3857 1.3059 1.3755 1.0147 1.0144 1.3743 1.3325 1.083 1.4152 1.0804 1.4835 1.082 1.3755 1.0804 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 9 11 11 19 1 1 3 3 3 10 6 6 12 2 2 3 7 7 11 4 4 5 8 8 13 1 1 12 1 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 13 7 9 9 11 19 20 20 3 8 8 10 14 14 12 15 15 3 4 4 11 16 16 5 10 10 13 17 17 12 18 18 106.554 117.9416 121.3053 120.7522 121.4058 122.0251 120.8715 117.1034 117.8561 110.6841 131.4597 121.8042 119.1129 119.0829 106.0772 127.9796 125.9432 123.2469 118.9605 117.752 116.6329 122.9695 120.3907 120.1972 121.5577 118.2447 106.1172 127.614 126.2689 110.5675 115.6221 133.8104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 7 7 9 9 6 6 9 9 6 6 7 7 11 11 9 9 19 19 20 20 1 1 3 3 3 3 14 14 6 6 15 15 7 7 16 16 8 8 17 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 6 6 13 13 6 6 6 6 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 3 8 12 18 1 8 1 8 10 14 10 14 2 4 2 4 2 3 5 10 4 10 4 10 12 15 12 15 11 16 11 16 13 17 13 17 4 5 4 5 1 18 1 18 -179.9956 -0.0035 0.0044 -179.9932 179.9971 0.0069 0.3314 -179.6588 178.9694 -1.0867 -1.363 178.5809 5.4479 -176.8972 -174.2084 3.4465 174.5862 -3.1724 -179.3528 0.8789 -179.8705 -0.0946 0.0796 179.8554 0.0014 179.9904 179.9921 -0.0188 -0.9727 179.9811 179.0834 0.0372 0.0013 -179.9991 -179.9881 0.0115 1.2685 -178.5041 -179.6592 0.5682 -0.0035 179.9934 179.9969 -0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 107 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3983 LenP2D= 14105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.76D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00738 0.01487 0.01634 0.01763 0.01981 0.02008 0.02028 0.02074 0.02145 0.02250 0.02350 0.02471 0.02547 0.04152 0.05777 0.06600 0.11090 0.14488 0.15715 0.15881 0.15996 0.16019 0.16055 0.16595 0.20678 0.22935 0.23384 0.24118 0.24965 0.27895 0.28948 0.29621 0.34513 0.35678 0.35787 0.35910 0.35971 0.36088 0.42180 0.42562 0.44101 0.44957 0.45214 0.45626 0.46600 0.48554 0.50052 0.50452 0.53207 0.55497 0.58216 0.62647 0.88843 RFO step: Lambda=-7.60381845D-07. 1 2 3 0.00265455 0.00000360 0.00000000 0.00000277 0.00000152 0.00000152 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.66562 2.67755 2.37766 2.66875 2.62425 2.83050 2.60536 2.54927 2.60005 1.92008 1.92575 2.62106 2.60567 2.06264 2.73918 2.04885 2.73295 2.06279 2.60926 2.05629 2.05148 1.85226 2.09959 2.08281 2.10079 2.13009 2.13033 2.05443 2.09843 2.00703 1.92558 2.35057 2.11719 2.02685 2.13915 1.85507 2.18389 2.24422 2.06729 2.18714 2.02875 2.04602 2.09827 2.13889 2.03556 2.14351 2.10411 1.88096 2.20153 2.20069 1.91091 2.00976 2.36252 -3.13929 0.00044 -0.00006 3.14036 -0.00288 3.14116 3.14084 0.00170 3.14057 -0.00085 -0.00317 3.13859 0.00291 -3.13793 -3.13655 0.00579 3.13814 -0.00426 -3.14084 0.00018 -3.13901 0.00314 0.00032 -3.14071 -0.00063 3.13924 3.13859 -0.00472 -0.00100 3.14009 3.14040 -0.00169 0.00058 -3.14142 -3.13921 0.00198 0.00268 -3.13950 -3.13840 0.00260 -0.00032 -3.14040 -3.14151 0.00160 0.00025 -0.00016 -0.00006 0.00003 0.00001 0.00005 0.00000 0.00004 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00004 0.00014 -0.00013 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00024 -0.00002 0.00026 -0.00001 0.00005 -0.00004 -0.00002 0.00009 -0.00007 -0.00005 0.00004 0.00000 0.00002 0.00004 -0.00006 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00008 -0.00001 -0.00007 -0.00004 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00004 0.00004 0.00005 0.00005 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00049 -0.00003 -0.00018 0.00028 0.00011 0.00002 -0.00017 0.00029 0.00007 0.00001 -0.00001 -0.00001 0.00013 -0.00015 0.00022 -0.00006 -0.00023 -0.00009 -0.00009 -0.00002 -0.00003 -0.00018 0.00030 -0.00024 -0.00006 -0.00021 0.00016 -0.00008 -0.00008 -0.00070 -0.00013 0.00083 -0.00006 0.00027 -0.00021 0.00021 0.00027 -0.00048 -0.00019 0.00002 0.00017 0.00000 0.00038 -0.00037 -0.00005 0.00014 -0.00009 -0.00025 0.00027 -0.00001 0.00035 -0.00008 -0.00027 -0.00216 -0.00103 0.00078 0.00154 0.00026 -0.00123 -0.00028 -0.00176 0.00147 0.00018 0.00201 0.00072 -0.00216 -0.00267 -0.00269 -0.00321 0.00213 0.00268 -0.00102 -0.00099 -0.00113 -0.00116 -0.00219 -0.00222 0.00087 0.00142 0.00230 0.00286 -0.00021 0.00095 0.00117 0.00233 -0.00036 -0.00082 -0.00094 -0.00140 -0.00039 -0.00035 -0.00158 -0.00155 -0.00027 -0.00124 0.00019 -0.00079 0.00047 -0.00039 0.00004 -0.00021 -0.00021 0.00025 0.00010 -0.00007 -0.00004 0.00001 0.00001 -0.00014 -0.00005 0.00001 0.00000 0.00004 0.00021 0.00004 0.00005 -0.00002 0.00006 -0.00001 0.00025 -0.00038 0.00013 0.00003 -0.00003 0.00017 -0.00014 -0.00041 0.00002 0.00040 -0.00011 0.00014 -0.00002 -0.00015 0.00036 -0.00021 -0.00011 0.00020 -0.00009 0.00015 0.00000 -0.00015 0.00005 -0.00010 0.00004 0.00017 -0.00020 0.00003 -0.00003 0.00020 -0.00017 -0.00012 0.00065 -0.00065 -0.00013 0.00197 0.00095 0.00074 -0.00027 -0.00113 -0.00005 0.00010 0.00119 0.00000 -0.00007 -0.00123 -0.00129 0.00096 0.00103 -0.00082 0.00039 -0.00001 -0.00119 0.00115 -0.00002 -0.00040 0.00066 0.00058 0.00164 0.00129 0.00089 0.00013 -0.00027 -0.00001 0.00064 -0.00112 -0.00048 -0.00160 -0.00035 -0.00119 0.00006 0.00042 -0.00025 -0.00023 -0.00090 0.00096 -0.00042 -0.00015 0.00006 -0.00009 0.00027 -0.00007 0.00022 0.00002 0.00002 0.00000 -0.00015 0.00008 -0.00014 0.00023 -0.00002 -0.00003 -0.00006 -0.00004 -0.00004 0.00003 -0.00019 0.00054 -0.00062 0.00008 -0.00017 0.00013 0.00009 -0.00022 -0.00111 -0.00011 0.00122 -0.00017 0.00041 -0.00024 0.00006 0.00063 -0.00069 -0.00030 0.00022 0.00008 0.00015 0.00037 -0.00052 0.00000 0.00004 -0.00004 -0.00008 0.00007 0.00002 0.00032 0.00012 -0.00044 -0.00227 -0.00038 0.00013 0.00141 0.00222 -0.00027 0.00047 -0.00203 0.00034 0.00013 0.00212 0.00191 -0.00216 -0.00274 -0.00392 -0.00450 0.00308 0.00371 -0.00184 -0.00061 -0.00114 -0.00235 -0.00103 -0.00224 0.00046 0.00208 0.00288 0.00450 0.00108 0.00184 0.00130 0.00206 -0.00037 -0.00018 -0.00207 -0.00188 -0.00199 -0.00070 -0.00277 -0.00148 0.00015 -0.00149 -0.00004 -0.00169 2.66658 2.67713 2.37752 2.66882 2.62415 2.83077 2.60529 2.54949 2.60007 1.92010 1.92575 2.62092 2.60575 2.06250 2.73940 2.04883 2.73292 2.06273 2.60922 2.05625 2.05151 1.85207 2.10013 2.08219 2.10087 2.12992 2.13046 2.05452 2.09821 2.00592 1.92547 2.35179 2.11702 2.02725 2.13891 1.85514 2.18453 2.24352 2.06699 2.18736 2.02884 2.04617 2.09865 2.13837 2.03557 2.14355 2.10406 1.88088 2.20160 2.20071 1.91123 2.00988 2.36208 -3.14156 0.00006 0.00007 -3.14142 -0.00066 3.14089 3.14131 -0.00033 3.14091 -0.00071 -0.00106 3.14050 0.00075 -3.14067 -3.14047 0.00129 3.14123 -0.00055 3.14050 -0.00042 -3.14015 0.00080 -0.00071 3.14023 -0.00017 3.14132 3.14147 -0.00022 0.00008 -3.14125 -3.14148 0.00037 0.00021 3.14159 -3.14128 0.00010 0.00070 -3.14020 -3.14116 0.00112 -0.00017 3.14129 -3.14155 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000058 0.008444 0.002655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.434488e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 10 10 12 12 13 6 13 9 6 7 9 9 11 11 19 20 8 10 14 12 15 11 16 13 17 18 1.4106 1.4169 1.2582 1.4122 1.3887 1.4978 1.3787 1.349 1.3759 1.0161 1.0191 1.387 1.3789 1.0915 1.4495 1.0842 1.4462 1.0916 1.3808 1.0881 1.0856 -DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 6 6 6 7 9 11 11 19 1 1 3 3 3 10 6 6 12 2 2 3 7 7 11 4 4 5 8 8 13 1 1 12 1 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 13 7 9 9 11 19 20 20 3 8 8 10 14 14 12 15 15 3 4 4 11 16 16 5 10 10 13 17 17 12 18 18 106.1264 120.2974 119.3361 120.3664 122.0449 122.0587 117.7099 120.2312 114.9944 110.3277 134.6778 121.3062 116.1298 122.564 106.2879 125.1279 128.5841 118.447 125.3141 116.2389 117.2285 120.2222 122.5493 116.6293 122.8143 120.5564 107.7712 126.1385 126.0903 109.4868 115.1508 135.3624 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 13 13 6 6 7 7 9 9 6 6 9 9 6 6 7 7 11 11 9 9 19 19 20 20 1 1 3 3 3 3 14 14 6 6 15 15 7 7 16 16 8 8 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 6 6 13 13 6 6 6 6 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 3 8 12 18 1 8 1 8 10 14 10 14 2 4 2 4 2 3 5 10 4 10 4 10 12 15 12 15 11 16 11 16 13 17 13 17 4 5 4 5 1 18 1 -179.8682 0.0253 -0.0033 -180.0708 -0.1649 179.9755 179.9571 0.0975 179.9414 -0.0485 -0.1819 179.8282 0.1667 -179.7901 -179.7112 0.332 179.8023 -0.2443 180.0431 0.0103 -179.8519 0.1801 0.0185 180.0505 -0.0362 179.8653 179.8281 -0.2704 -0.0573 -180.0859 -180.068 -0.0967 0.0335 180.0102 -179.8635 0.1132 0.1538 -179.8802 -179.8168 0.1492 -0.0186 180.0684 -179.9953 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:12,8,10,7,13,11,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s3;s3;s6;s2s3s4;s7;s4s5s10;s8;s1s12;s7;s8;s10;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.525698 0.000000 2.378594 2.329191 0.000000 4.170620 2.255998 2.396590 0.000000 6.288439 4.579132 4.103716 2.324674 0.000000 1.357939 2.834182 1.418862 3.709685 5.521907 0.000000 3.624675 3.563956 1.379015 2.765482 3.637996 2.397603 0.000000 2.247441 4.202046 2.546347 4.939384 6.500021 1.374283 2.980889 0.000000 2.788025 1.231580 1.413868 1.385670 3.608450 2.469192 2.427883 3.793786 0.000000 4.746119 4.034645 2.369416 2.435935 2.454369 3.637747 1.332514 4.313288 2.805578 0.000000 4.937472 3.447263 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-0.84448 -0.93981 0.36813 0.82387 0.29547 0.81602 0.07319 0.00002 0.29007 -0.04195 0.10837 0.18790 0.02674 -0.09751 0.40085 0.22474 0.46905 0.19102 -0.00079 0.05684 -0.02873 -0.00423 -0.03199 -0.02241 0.03842 0.00392 -0.00880 -0.00391 -0.01038 0.00153 0.00317 0.00306 -0.00864 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13233 0.85924 0.96289 0.86459 1.05260 1.19120 1.21273 0.15808 0.28773 0.43104 1.13248 0.85919 0.97562 0.83956 1.29126 1.08668 1.01953 0.36900 0.24885 0.36581 1.15910 0.83106 0.82924 0.69100 0.97176 1.00454 1.15170 0.13610 0.04268 0.40884 1.15959 0.83044 0.87964 0.69029 0.96073 1.10417 0.92611 -0.00673 0.15690 0.30068 1.15907 0.83132 0.82069 0.73954 0.95921 0.99877 1.19568 0.17997 0.20036 0.53855 1.17423 0.81425 0.77077 0.18568 0.82747 0.82957 0.92478 -0.11840 -0.03590 0.19572 1.17431 0.81414 0.76746 0.39228 0.96356 0.87580 0.79003 -0.00790 0.07221 0.20551 1.17421 0.81426 0.74298 0.50190 0.89332 0.94208 0.84991 0.03877 0.17765 0.27405 1.17436 0.81430 0.78992 0.18750 0.88520 0.85527 0.81123 0.16331 0.14450 0.17573 1.17423 0.81418 0.74238 0.52024 0.92717 0.90990 0.83607 0.06087 0.11108 0.26846 1.17444 0.81420 0.78135 0.27686 0.85904 0.92430 0.76474 -0.02082 0.10456 0.18050 1.17432 0.81420 0.75295 0.48602 0.93544 0.90703 0.81021 0.11803 0.01080 0.26138 1.17436 0.81414 0.77185 0.44595 0.74775 0.96797 0.86635 0.06159 0.10920 0.23333 0.51817 0.24129 0.51570 0.23647 0.51561 0.25047 0.51350 0.22565 0.51259 0.21924 0.49557 0.18869 0.48829 0.17466 -1.7893 6.8667 -0.1236 7.0970 -44.6133 -77.1873 -78.2217 -6.9113 0.1200 0.5915 22.0608 -10.5132 -11.5476 -6.9113 0.1200 0.5915 -70.7383 33.3283 0.2656 5.6951 11.5462 -2.5043 0.3950 -8.3122 -0.3031 0.1012 -1754.5578 -622.3088 -80.1796 -70.6710 7.9958 -27.2773 2.6677 -0.6027 -1.2542 -456.4216 -503.0752 -123.8018 2.4399 -0.5892 0.5958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:12,8,10,7,13,11,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s3;s3;s6;s2s3s4;s7;s4s5s10;s8;s1s12;s7;s8;s10;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.195657 0.000000 2.380677 2.371078 0.000000 4.823188 2.342943 2.443421 0.000000 6.300580 4.661726 4.139594 2.318786 0.000000 1.410586 2.791873 1.412244 3.731737 5.551488 0.000000 2.710006 3.625745 1.388692 2.809672 3.677195 2.429337 0.000000 2.296272 2.814345 2.583167 4.504658 6.584736 1.387007 3.783060 0.000000 3.767939 1.258205 1.497834 1.378698 3.609454 2.512102 2.504995 3.137622 0.000000 4.087858 4.120489 2.412393 2.454772 2.451083 3.699570 1.378861 4.983330 2.864642 0.000000 4.953416 3.559777 2.763932 1.349015 1.375887 4.176017 2.411966 5.235194 2.386273 1.446215 0.000000 2.284595 4.263690 3.674683 5.848264 7.803199 2.269935 4.612603 1.449510 4.510721 5.939756 6.430832 0.000000 1.416898 4.880237 3.569267 5.975495 7.636063 2.260008 4.111150 2.286771 4.770080 5.489872 6.270855 1.380762 0.000000 2.262942 4.478802 2.110672 3.899746 4.608421 2.592932 1.091501 3.968593 3.473082 2.170891 3.431107 4.463338 3.658635 0.000000 3.337095 2.280775 3.006139 4.383880 6.626279 2.197699 4.354965 1.084207 3.023319 5.386139 5.348126 2.288415 3.341222 4.751461 0.000000 4.706625 5.212065 3.399652 3.444018 2.745786 4.574888 2.146637 5.915639 3.956048 1.091583 2.231997 6.744436 6.122774 2.515914 6.403166 0.000000 3.335940 4.974216 4.707605 6.771606 8.807895 3.322073 5.695000 2.268366 5.405974 7.012063 7.442834 1.088140 2.204683 5.544688 2.767586 7.830338 0.000000 2.119807 5.948528 4.468316 6.907397 8.411533 3.258583 4.777131 3.366051 5.763773 6.139142 7.070925 2.284344 1.085598 4.115249 4.406605 6.631090 2.796643 0.000000 6.742365 5.588990 4.768476 3.259186 1.016065 6.167786 4.038447 7.304412 4.469705 2.678151 2.099887 8.437585 8.126764 4.815824 7.448008 2.548494 9.475969 8.813426 0.000000 6.975490 4.707812 4.689064 2.473119 1.019064 6.074891 4.468588 6.962783 3.851455 3.360683 2.058036 8.270121 8.251719 5.466812 6.848119 3.756909 9.223929 9.095209 1.764523 0.000000 2.1788690 0.4991575 0.4061207 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3971 LenP2D= 14026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.629422204734 -622.602931803887 0.026490400847 -622.506800147514 0.096131656373 -622.550252397325 -0.043452249811 -622.917978417586 -0.367726020261 -622.922128699214 -0.004150281628 -622.929505550316 -0.007376851102 -622.930191146145 -0.000685595829 -622.930396116305 -0.000204970160 -622.930430321780 -0.000034205475 -622.930437229725 -0.000006907944 -622.930413726387 0.000023503338 -622.930413503044 0.000000223343 -622.930413967263 -0.000000464219 -622.930414023898 -0.000000056634 -622.930414039688 -0.000000015791 -622.930414040057 -0.000000000368 -622.930414040120 -0.000000000063 -622.930414040123 -0.000000000003 -622.930414040135 -0.000000000013 -622.930414040 20 6.210354742295e+02 -2.971021429123e+03 9.692061254767e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 2818572288 MDV= 2763987455 LenX= 2763987455 LenY= 2763966278 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.03965938e-01 2.70155662e+00 -4.86248376e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.012044912 -0.023488916 -0.000670374 0.024787000 -0.031402977 0.000492643 0.026634196 0.015717296 -0.001996153 -0.006296936 -0.013358677 -0.002423760 -0.005514544 0.003078399 -0.000081151 -0.029605391 0.009331240 0.001280367 0.023789631 0.012667313 0.000113855 -0.008527641 0.021587108 0.000492609 -0.028298273 -0.016580822 0.004052230 -0.049475842 -0.016261205 -0.001142562 -0.008278366 0.037042625 0.000216789 0.018550318 -0.001780697 -0.000234691 0.037107387 -0.006598775 -0.000819798 0.008361523 0.001808373 0.000215656 -0.001206548 0.004323910 0.000050182 -0.000723841 0.007099251 0.000420934 0.003789713 0.002647123 0.000033123 0.002706686 -0.002580427 -0.000061633 0.001523738 0.003019502 0.000186546 0.002722100 -0.006269645 -0.000124811 0.049475842 0.014722954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.961136643227 -622.961171404122 -0.000034760895 -622.961170840914 0.000000563208 -622.961171656310 -0.000000815395 -622.961171725583 -0.000000069274 -622.961171734039 -0.000000008455 -622.961171734233 -0.000000000195 -622.961171734348 -0.000000000115 -622.961171734351 -0.000000000003 -622.961171734 9 6.201894781135e+02 -2.945996319240e+03 9.572703960201e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 2818572288 MDV= 2763987455 LenX= 2763987455 LenY= 2763966278 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= 10440 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 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 -18.840745 -18.730806 -14.080846 -14.035077 -13.991321 -10.024585 -10.005836 -10.001438 -9.973246 -9.960967 -9.928066 -9.915467 -9.908924 -1.032485 -0.963440 -0.902144 -0.885093 -0.815854 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-0.00152 -0.25087 -0.04938 -0.00335 -0.02535 -0.32190 -0.03019 -0.01165 -0.00154 0.03243 -0.05319 0.20233 -0.00329 0.21749 0.25712 -0.01170 0.33230 -0.21528 -0.11883 -0.29192 -0.00102 0.12889 -0.00394 -0.13006 0.15045 -0.10495 0.03462 -0.09800 0.00232 -0.24247 -0.05921 0.00056 -0.53895 0.23167 -0.00340 -1.63267 -1.06634 -0.26077 -0.00652 -1.15576 -0.13710 0.18605 0.89688 -0.96037 -0.86016 -0.01598 -0.57926 -0.74273 0.12736 -0.27552 -0.01445 0.19865 0.00505 0.01719 -0.03595 -0.06042 0.44037 -0.19084 -0.30332 0.39390 -0.07036 -0.09222 -0.03448 -0.00621 -0.04346 -0.00077 0.03507 -0.00369 -0.01822 0.00322 -0.01304 0.00191 0.00294 -0.00153 -0.01277 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13237 0.85932 0.95307 0.89619 1.04185 1.21991 1.16413 0.23344 0.43758 0.34973 1.13251 0.85920 0.97315 0.85711 1.23983 1.05531 1.08887 0.36637 0.36943 0.30719 1.15922 0.83099 0.83056 0.73064 0.96310 1.09639 1.02223 0.11968 0.34649 0.15606 1.15962 0.83046 0.87687 0.71248 0.96059 0.96384 1.04752 0.01275 0.28658 0.20015 1.15908 0.83131 0.82150 0.74375 0.95740 1.15248 1.03925 0.17772 0.46529 0.27371 1.17434 0.81424 0.77273 0.23061 0.83270 0.88940 0.81706 -0.10543 0.15871 0.00918 1.17440 0.81418 0.76931 0.43960 0.95201 0.78374 0.85203 -0.01367 0.18254 0.11856 1.17433 0.81421 0.74983 0.55003 0.86564 0.83483 0.93434 -0.00068 0.23257 0.20176 1.17451 0.81428 0.79177 0.22381 0.87146 0.80140 0.81555 0.14194 0.16741 0.14141 1.17423 0.81426 0.73983 0.52171 0.91014 0.85956 0.89740 0.06554 0.24251 0.13359 1.17446 0.81420 0.78315 0.26673 0.85625 0.79177 0.88698 -0.03080 0.16207 0.10556 1.17437 0.81422 0.75528 0.49972 0.93579 0.81604 0.87478 0.13352 0.20822 0.04323 1.17447 0.81420 0.77234 0.45809 0.70432 0.88417 0.94916 0.04574 0.22169 0.13919 0.50952 0.20162 0.50128 0.18113 0.51070 0.25766 0.50987 0.23360 0.50979 0.22856 0.49312 0.18689 0.48459 0.17308 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.287578 -0.248971 -0.255363 -0.050854 -0.621488 0.406449 -0.072699 -0.356844 0.056456 -0.358769 0.189616 -0.255177 -0.163361 0.288859 0.317587 0.231641 0.256534 0.261653 0.319983 0.342325 0.00000 -7.28296508e-01 9.66729594e-01 -1.90632484e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8511 2.4572 -4.8454 5.7395 -43.1654 -77.3577 -80.4487 -3.8724 5.5394 -0.9896 23.8252 -10.3671 -13.4581 -3.8724 5.5394 -0.9896 -67.5650 -64.1486 -64.0517 0.0448 -2.1992 -25.4682 8.8268 -7.0807 -18.7336 -1.8637 -1776.9875 -238.2125 -587.2271 -45.5144 49.8930 -4.6143 105.4668 65.6890 107.4884 -502.2514 -481.4106 -127.5673 -26.4842 19.1997 -12.6440 0 -622.9611717 9.622E-9 1.14E-4 17.7134337,-7.7076834,-10.0057503,-2.8790493,4.1183799,-0.7357345 C01 [X(C8H7N3O2)] -0.7282965 0.9667296 -1.9063248 @ 0.000179331 0.000060038 -0.000296998 0.000001112 0.000016369 -0.000067557 0.000014713 0.000268208 -0.000251700 0.000035127 0.000043558 0.000033093 0.000037277 -0.000025544 -0.000022996 -0.000047882 -0.000310175 0.000508562 0.000042445 -0.000042966 -0.000011196 -0.000064843 0.000077348 -0.000010239 -0.000002618 -0.000096057 0.000104460 0.000041756 0.000016661 -0.000039078 -0.000055084 0.000069376 0.000016662 0.000110950 0.000056504 0.000045154 -0.000249464 -0.000056592 -0.000032497 -0.000058417 0.000005096 0.000017799 0.000075193 -0.000062946 -0.000023760 -0.000034382 -0.000053937 0.000003976 -0.000006055 -0.000002496 0.000002577 0.000024944 0.000028581 0.000028544 -0.000020735 0.000014832 0.000010554 -0.000023368 -0.000005858 -0.000015362 170.10449999999997 AuxInfo=1/0/N:12,8,10,7,13,11,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s3;s3;s6;s2s3s4;s7;s4s5s10;s8;s1s12;s7;s8;s10;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000152549 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:12,8,10,7,13,11,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s3;s3;s6;s2s3s4;s7;s4s5s10;s8;s1s12;s7;s8;s10;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12790.inp" -scrdir="/scratch/" chk=000152549-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 000152549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000506 0.000122 0.012261 0.004854 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.765967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.5752798386 144 340 144 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:12,8,10,7,13,11,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s3;s3;s6;s2s3s4;s7;s4s5s10;s8;s1s12;s7;s8;s10;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.195656 0.000000 2.380678 2.371077 0.000000 4.823189 2.342944 2.443421 0.000000 6.300580 4.661726 4.139593 2.318785 0.000000 1.410586 2.791873 1.412245 3.731738 5.551488 0.000000 2.710006 3.625745 1.388692 2.809673 3.677194 2.429336 0.000000 2.296271 2.814345 2.583167 4.504659 6.584736 1.387007 3.783060 0.000000 3.767939 1.258205 1.497834 1.378699 3.609454 2.512102 2.504995 3.137622 0.000000 4.087857 4.120488 2.412392 2.454772 2.451083 3.699570 1.378860 4.983329 2.864642 0.000000 4.953416 3.559777 2.763931 1.349015 1.375887 4.176017 2.411966 5.235193 2.386273 1.446214 0.000000 2.284594 4.263690 3.674684 5.848265 7.803199 2.269936 4.612603 1.449511 4.510721 5.939756 6.430833 0.000000 1.416898 4.880237 3.569269 5.975496 7.636063 2.260009 4.111150 2.286771 4.770081 5.489872 6.270855 1.380762 0.000000 2.262942 4.478802 2.110672 3.899746 4.608420 2.592932 1.091500 3.968592 3.473082 2.170891 3.431107 4.463338 3.658636 0.000000 3.337095 2.280774 3.006139 4.383880 6.626279 2.197699 4.354965 1.084208 3.023319 5.386139 5.348126 2.288416 3.341223 4.751461 0.000000 4.706626 5.212065 3.399652 3.444018 2.745785 4.574888 2.146637 5.915639 3.956048 1.091583 2.231997 6.744437 6.122774 2.515914 6.403167 0.000000 3.335940 4.974216 4.707606 6.771607 8.807895 3.322073 5.695000 2.268366 5.405974 7.012062 7.442834 1.088140 2.204684 5.544688 2.767586 7.830339 0.000000 2.119807 5.948528 4.468317 6.907397 8.411533 3.258583 4.777131 3.366051 5.763773 6.139142 7.070925 2.284344 1.085597 4.115249 4.406606 6.631090 2.796643 0.000000 6.742365 5.588990 4.768476 3.259186 1.016065 6.167786 4.038447 7.304413 4.469705 2.678152 2.099888 8.437586 8.126765 4.815824 7.448008 2.548493 9.475970 8.813426 0.000000 6.975489 4.707812 4.689063 2.473118 1.019064 6.074891 4.468588 6.962783 3.851454 3.360683 2.058036 8.270121 8.251719 5.466812 6.848119 3.756908 9.223929 9.095209 1.764524 0.000000 C8H7N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:12,8,10,7,13,11,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s3;s3;s6;s2s3s4;s7;s4s5s10;s8;s1s12;s7;s8;s10;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 2.1788693 0.4991574 0.4061207 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= 4278 NPrTT= 22449 LenC2= 3971 LenP2D= 14026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.672809111618 -622.656437085303 0.016372026315 -622.683258872497 -0.026821787194 -620.381017090248 2.302241782249 -622.829529991959 -2.448512901711 -622.913733529650 -0.084203537692 -622.957317362805 -0.043583833155 -622.960163402038 -0.002846039233 -622.960997374101 -0.000833972063 -622.961076127926 -0.000078753825 -622.961088702233 -0.000012574307 -622.961089807258 -0.000001105026 -622.961187902786 -0.000098095527 -622.961187889737 0.000000013049 -622.961188043879 -0.000000154142 -622.961188082964 -0.000000039086 -622.961188093420 -0.000000010456 -622.961188094080 -0.000000000659 -622.961188094117 -0.000000000037 -622.961188094136 -0.000000000019 -622.961188094 20 6.201894223164e+02 -2.945996160609e+03 9.572702703598e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 6.81D+02 2.14D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 1.18D+02 2.40D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 6.90D-01 9.20D-02. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 4.87D-04 2.61D-03. 52 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 1.21D-07 4.79D-05. 12 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 7.49D-12 3.78D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 7.68D-16 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.307 11.777 114.511 -0.009 0.027 45.232 421.568 48.869 267.101 -0.062 0.030 65.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT631.700S Sat Sep 2 09:20:59 2017 -18.84074 -18.73081 -14.08085 -14.03507 -13.99133 -10.02459 -10.00584 -10.00144 -9.97325 -9.96097 -9.92806 -9.91547 -9.90893 -1.03248 -0.96344 -0.90215 -0.88509 -0.81586 -0.74161 -0.72991 -0.68102 -0.61865 -0.60617 -0.55626 -0.54550 -0.51558 -0.49554 -0.49026 -0.45935 -0.44517 -0.43052 -0.41070 -0.39874 -0.39307 -0.37327 -0.36976 -0.34748 -0.34654 -0.33478 -0.31908 -0.25695 -0.24554 -0.22074 -0.21594 -0.21205 -0.18995 -0.08481 -0.03501 -0.02306 0.02677 0.04449 0.05583 0.07615 0.08339 0.09387 0.10339 0.11746 0.12383 0.13457 0.14845 0.15273 0.16724 0.19738 0.21197 0.21404 0.22526 0.23753 0.24306 0.26299 0.27585 0.28460 0.29880 0.30605 0.31120 0.31168 0.33288 0.33963 0.34151 0.34553 0.36045 0.37309 0.37944 0.38165 0.38938 0.39233 0.40770 0.41103 0.42742 0.44288 0.44467 0.50129 0.50294 0.51886 0.53402 0.56246 0.57473 0.59329 0.59546 0.61956 0.62558 0.67686 0.70453 0.71004 0.73987 0.74861 0.77505 0.79213 0.80018 0.83903 0.84467 0.87647 0.88088 0.89044 0.92568 0.95537 0.97949 0.99059 1.01325 1.02988 1.08242 1.09134 1.13618 1.21572 1.26057 1.30737 1.34641 1.39119 1.43957 1.47586 1.68095 1.74151 22.28796 22.38918 22.43108 22.43927 22.50562 22.58620 22.67589 22.71158 31.45231 31.47078 31.54851 41.49607 41.55994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.287528 -0.248902 -0.255360 -0.050833 -0.621508 0.406352 -0.072648 -0.356800 0.056401 -0.358768 0.189602 -0.255129 -0.163381 0.288841 0.317573 0.231609 0.256507 0.261662 0.319986 0.342324 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 N C C C C C C C C -0.287528 -0.248902 -0.255360 -0.050833 0.040801 0.406352 0.216193 -0.039227 0.056401 -0.127159 0.189602 0.001378 0.098281 0.00000 -6.21108651e-01 -2.17104381e+00 3.99091990e-03 2.11307171e+02 1.17767039e+01 1.14511298e+02 -8.88573052e-03 2.68840637e-02 4.52323035e+01 -5.8562 -4.6378 0.0002 0.0005 0.0010 6.9120 43.6660 64.2979 157.3908 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 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