Gaussian 09 GINC-KIMIK2076 CBGUSER 000154258 EM64L-G09RevD.01 1-Sep-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 203.1063031999999 0 1 AuxInfo=1/0/N:14,11,13,12,15,7,10,9,8,1,5,6,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:20FO1O1O1NNC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s8;s7;s9;s10s12;s11;s5s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8263.inp" -scrdir="/scratch/" chk=000154258.chk nprocshared=4 mem=3GB #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 000154258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 2 3 4 5 5 6 7 7 7 8 9 10 11 11 12 12 13 14 14 15 10 5 6 6 8 15 9 8 9 11 10 12 13 14 16 13 17 18 15 19 20 1.3408 1.2792 1.252 1.252 1.396 1.3814 1.4258 1.4146 1.4037 1.4002 1.4013 1.3967 1.3942 1.3904 1.0757 1.394 1.0873 1.0862 1.3887 1.0859 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 3 3 4 8 8 9 5 5 7 6 6 7 1 1 8 7 7 14 9 9 13 10 10 12 11 11 15 5 5 14 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 14 14 14 15 15 15 8 15 15 4 9 9 9 11 11 7 10 10 7 12 12 8 13 13 14 16 16 13 17 17 12 18 18 15 19 19 14 20 20 122.2355 118.1324 119.632 122.4901 118.7582 118.7517 118.7749 119.1028 122.1223 119.9651 119.7466 120.2883 122.0519 117.4034 120.5447 121.7917 118.1779 120.0304 120.4198 129.4862 110.094 120.2566 122.49 117.2534 120.1052 119.9166 119.9783 119.6141 120.4877 119.8982 121.2661 115.0937 123.6401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 15 15 2 2 8 8 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 5 5 7 7 6 6 7 7 1 1 8 8 7 7 16 16 9 9 17 17 11 11 19 19 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 8 8 8 8 15 15 15 15 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 7 10 7 10 14 20 14 20 7 12 7 12 5 10 5 10 6 12 6 12 14 16 14 16 1 13 1 13 13 17 13 17 12 18 12 18 15 19 15 19 10 18 10 18 5 20 5 20 179.8948 -0.0768 -0.0377 179.9906 -179.9314 0.0607 0.0039 179.9961 179.9998 -0.0033 -0.0163 179.9806 -179.925 0.0465 0.0381 -179.9904 179.9598 -0.037 -0.0022 -179.999 -0.005 179.9552 179.9569 -0.083 0.0076 179.9527 -179.964 -0.0189 -179.9971 0.0052 -0.0002 -179.9979 179.928 -0.036 -0.019 -179.9831 -0.0284 179.9986 -179.9957 0.0314 0.0287 179.9927 -179.9735 -0.0095 0.0293 -179.9621 -179.9976 0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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= 5050 NPrTT= 26895 LenC2= 4667 LenP2D= 16561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.93D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01350 0.01351 0.01829 0.01857 0.01889 0.01936 0.02026 0.02031 0.02093 0.02100 0.02113 0.02149 0.02150 0.02153 0.02167 0.02181 0.02227 0.12657 0.15913 0.16000 0.16007 0.16019 0.22002 0.22444 0.23198 0.23683 0.24647 0.24929 0.24989 0.25000 0.25596 0.30321 0.34835 0.35246 0.35278 0.35858 0.36336 0.37254 0.39591 0.41383 0.41933 0.42863 0.44834 0.45713 0.46288 0.46451 0.47154 0.48243 0.51416 0.55253 0.68624 0.72663 0.78173 0.82546 RFO step: Lambda=-1.32728672D-05. 1 2 3 0.00205118 0.00000213 0.00000000 0.00000192 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.61928 2.50620 2.44758 2.44586 2.70953 2.60949 2.80813 2.75750 2.74113 2.70322 2.70168 2.64866 2.64145 2.64691 2.05360 2.66027 2.06413 2.06511 2.64696 2.06616 2.06075 2.11727 2.08195 2.08396 2.13744 2.05145 2.09429 2.03415 2.06615 2.18288 2.09130 2.10569 2.08619 2.15169 2.00343 2.12807 2.13447 2.02388 2.12484 2.08538 2.08324 2.11457 2.10488 2.06872 2.10959 2.08825 2.07549 2.11945 2.12147 2.09874 2.06298 2.11811 1.98771 2.17736 3.14094 -0.00066 -0.00027 3.14132 -3.14112 0.00037 0.00009 3.14158 -3.14148 0.00005 -0.00015 3.14138 -3.14136 0.00023 0.00026 -3.14133 3.14141 -0.00012 -0.00022 3.14144 -0.00008 -3.14158 3.14154 0.00005 -0.00019 3.14138 3.14140 -0.00022 -3.14155 0.00004 -0.00002 3.14157 -3.14155 0.00000 0.00007 -3.14157 -0.00009 3.14158 3.14140 -0.00011 0.00005 -3.14150 -3.14154 0.00010 0.00009 -3.14139 -3.14159 0.00012 0.00045 0.00028 -0.00048 -0.00021 -0.00079 -0.00009 0.00007 0.00003 -0.00055 0.00038 -0.00103 0.00104 0.00028 0.00011 0.00010 0.00027 -0.00017 -0.00004 0.00072 -0.00003 -0.00005 -0.00063 0.00069 -0.00007 -0.00009 0.00067 -0.00059 0.00023 -0.00009 -0.00013 0.00041 -0.00068 0.00027 -0.00039 0.00075 -0.00036 -0.00059 0.00052 0.00007 -0.00016 0.00007 0.00009 -0.00006 0.00002 0.00004 -0.00015 -0.00005 0.00020 -0.00014 0.00019 -0.00005 0.00006 0.00006 -0.00011 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 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 -0.00006 0.00006 0.00020 0.00012 0.00013 0.00017 0.00025 0.00021 0.00035 -0.00006 0.00019 0.00008 0.00005 0.00034 0.00006 0.00011 0.00002 0.00004 0.00003 0.00002 0.00005 -0.00023 0.00036 -0.00012 0.00028 -0.00009 -0.00020 0.00009 -0.00017 0.00008 0.00024 -0.00030 0.00006 0.00011 0.00015 -0.00026 -0.00006 0.00023 -0.00017 -0.00001 0.00029 -0.00028 0.00015 0.00008 -0.00023 0.00013 -0.00001 -0.00012 0.00013 -0.00017 0.00004 -0.00008 -0.00008 0.00016 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00098 0.00025 -0.00114 -0.00057 -0.00210 -0.00076 -0.00049 -0.00060 -0.00179 0.00124 -0.00283 0.00196 0.00037 -0.00063 -0.00002 0.00028 -0.00050 -0.00022 0.00140 -0.00015 -0.00027 -0.00155 0.00173 -0.00017 -0.00140 0.00218 -0.00078 0.00013 -0.00021 0.00008 0.00081 -0.00150 0.00069 -0.00070 0.00111 -0.00041 -0.00197 0.00139 0.00058 -0.00029 -0.00076 0.00104 -0.00009 -0.00057 0.00066 -0.00090 -0.00049 0.00139 -0.00056 0.00134 -0.00078 0.00043 0.00064 -0.00107 0.00045 0.00043 -0.00014 -0.00015 -0.00038 -0.00038 0.00019 0.00019 -0.00089 -0.00081 0.00075 0.00083 -0.00004 -0.00002 -0.00002 0.00000 0.00007 -0.00001 0.00005 -0.00004 0.00011 -0.00002 0.00014 0.00000 -0.00003 0.00007 -0.00005 0.00005 -0.00006 -0.00004 0.00002 0.00004 0.00005 0.00007 -0.00004 -0.00002 -0.00006 -0.00010 0.00008 0.00004 0.00001 -0.00002 -0.00001 -0.00004 -0.00010 -0.00009 -0.00006 -0.00006 0.00093 0.00031 -0.00093 -0.00044 -0.00196 -0.00060 -0.00023 -0.00039 -0.00144 0.00118 -0.00264 0.00205 0.00041 -0.00029 0.00004 0.00039 -0.00048 -0.00018 0.00144 -0.00013 -0.00022 -0.00179 0.00209 -0.00030 -0.00112 0.00209 -0.00097 0.00022 -0.00038 0.00016 0.00105 -0.00180 0.00075 -0.00059 0.00126 -0.00067 -0.00203 0.00162 0.00041 -0.00030 -0.00047 0.00077 0.00006 -0.00048 0.00043 -0.00077 -0.00050 0.00127 -0.00043 0.00117 -0.00074 0.00035 0.00056 -0.00091 0.00047 0.00044 -0.00015 -0.00018 -0.00039 -0.00040 0.00021 0.00020 -0.00090 -0.00081 0.00076 0.00085 -0.00004 -0.00001 -0.00001 0.00001 0.00007 -0.00002 0.00005 -0.00005 0.00012 -0.00002 0.00015 0.00000 -0.00004 0.00007 -0.00006 0.00005 -0.00006 -0.00004 0.00002 0.00004 0.00006 0.00008 -0.00005 -0.00002 -0.00006 -0.00010 0.00008 0.00004 0.00001 -0.00001 -0.00001 -0.00003 -0.00011 -0.00010 -0.00007 -0.00006 2.62021 2.50652 2.44665 2.44541 2.70757 2.60889 2.80790 2.75712 2.73969 2.70440 2.69904 2.65071 2.64187 2.64662 2.05364 2.66066 2.06366 2.06493 2.64840 2.06603 2.06053 2.11549 2.08404 2.08366 2.13633 2.05355 2.09331 2.03437 2.06577 2.18304 2.09235 2.10389 2.08694 2.15110 2.00468 2.12740 2.13244 2.02550 2.12525 2.08508 2.08277 2.11534 2.10493 2.06824 2.11001 2.08748 2.07499 2.12072 2.12104 2.09991 2.06224 2.11847 1.98827 2.17645 3.14140 -0.00022 -0.00042 3.14115 -3.14151 -0.00003 0.00030 -3.14140 3.14081 -0.00076 0.00060 -3.14096 -3.14140 0.00022 0.00025 -3.14132 3.14148 -0.00014 -0.00017 3.14139 0.00004 3.14158 -3.14150 0.00005 -0.00023 3.14145 3.14134 -0.00017 3.14157 0.00000 0.00000 -3.14157 -3.14149 0.00008 0.00003 -3.14159 -0.00016 3.14148 3.14148 -0.00007 0.00006 -3.14151 -3.14155 0.00006 -0.00002 -3.14148 3.14153 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001037 0.000291 0.009397 0.002051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.055801e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 5 6 7 7 7 8 9 10 11 11 12 12 13 14 14 15 10 5 6 6 8 15 9 8 9 11 10 12 13 14 16 13 17 18 15 19 20 1.3861 1.3262 1.2952 1.2943 1.4338 1.3809 1.486 1.4592 1.4505 1.4305 1.4297 1.4016 1.3978 1.4007 1.0867 1.4078 1.0923 1.0928 1.4007 1.0934 1.0905 -DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = 0.001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0|-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 2 2 8 3 3 4 8 8 9 5 5 7 6 6 7 1 1 8 7 7 14 9 9 13 10 10 12 11 11 15 5 5 14 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 14 14 14 15 15 15 8 15 15 4 9 9 9 11 11 7 10 10 7 12 12 8 13 13 14 16 16 13 17 17 12 18 18 15 19 19 14 20 20 121.3108 119.287 119.4021 122.4665 117.5397 119.9938 116.5482 118.3818 125.07 119.8225 120.6473 119.5301 123.2829 114.7878 121.9292 122.2959 115.9599 121.7442 119.4832 119.3608 121.156 120.6005 118.529 120.8706 119.6478 118.9167 121.4355 121.5513 120.2488 118.2 121.359 113.8876 124.7534 -DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 15 15 2 2 8 8 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 5 5 7 7 6 6 7 7 1 1 8 8 7 7 16 16 9 9 17 17 11 11 19 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 8 8 8 8 15 15 15 15 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 7 10 7 10 14 20 14 20 7 12 7 12 5 10 5 10 6 12 6 12 14 16 14 16 1 13 1 13 13 17 13 17 12 18 12 18 15 19 15 19 10 18 10 18 5 20 5 179.9625 -0.0378 -0.0152 179.9844 -179.9729 0.0212 0.0053 -180.0006 180.0066 0.003 -0.0088 -180.0124 -179.9869 0.0134 0.0149 -179.9848 179.9893 -0.0069 -0.0126 179.9912 -0.0047 180.0007 -180.0028 0.0027 -0.0107 179.9878 179.989 -0.0125 180.0023 0.0022 -0.0012 -180.0013 -179.9973 0.0001 0.0042 -179.9985 -0.0052 179.9995 179.9892 -0.006 0.0028 -179.9945 -179.9972 0.0056 0.0051 -179.9883 180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.1063031999999 AuxInfo=1/0/N:14,11,13,12,15,7,10,9,8,1,5,6,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:20FO1O1O1NNC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s8;s7;s9;s10s12;s11;s5s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.506272 0.000000 6.215766 7.073864 0.000000 6.303790 6.335825 2.195168 0.000000 2.801248 1.279170 5.990963 5.088853 0.000000 5.561235 6.061811 1.251972 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-0.13819 -0.25176 0.61325 0.00522 -0.42684 0.30868 0.25577 0.19721 0.14264 0.21794 0.42642 -0.01780 -0.65096 0.33585 -0.82744 -0.00369 -0.47373 0.88825 0.00292 0.72043 -0.57516 0.00180 0.46483 -0.00109 0.57876 0.01172 -0.00071 0.64408 1.76551 1.48593 0.81360 0.00164 -0.16745 0.58958 -0.20268 0.11464 1.21150 -0.00799 -0.47857 0.79948 -0.00102 0.10394 -2.02819 1.44434 -0.00392 -0.18082 0.74076 -1.61431 1.20659 -0.85488 -0.02279 0.54145 0.79532 0.00272 1.02567 0.36321 0.00055 -0.04424 0.64051 -0.21788 0.34563 1.25831 -1.16047 -0.63965 -0.00416 0.38219 -0.38875 0.60311 -0.79564 0.89758 -0.29419 -0.35924 0.32670 -0.01254 1.10286 -2.81966 0.09080 -0.93921 2.25275 0.74992 0.01636 -1.35171 -2.09964 0.16431 -0.15053 -0.07942 -0.11587 -0.11028 -0.08643 -0.06476 -0.05582 -0.03694 0.01080 0.06331 0.04540 0.02574 -0.02706 -0.05972 -0.01628 -0.03945 0.00244 -0.01008 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13097 0.86127 1.03121 0.90716 1.19341 1.36052 1.37623 0.33967 0.42675 0.48176 1.13266 0.85896 0.97721 0.96323 0.92255 1.29699 1.10075 0.22573 0.40464 0.39637 1.13266 0.85890 0.98434 0.91847 1.07058 1.20250 1.05319 0.27384 0.33833 0.36464 1.13263 0.85891 0.98181 0.92105 1.38590 0.90304 1.04770 0.44499 0.16212 0.37600 1.15935 0.83075 0.86755 0.64221 0.97481 1.03301 1.02937 0.02159 0.12714 0.34953 1.15950 0.83052 0.89544 0.58375 1.01354 0.97035 0.99255 0.15041 0.06876 0.30372 1.17422 0.81379 0.75798 0.39463 0.91398 0.95245 0.80124 -0.14850 -0.13806 0.20349 1.17415 0.81385 0.75527 0.31298 0.86988 0.90534 0.88348 -0.04730 0.01806 0.21781 1.17420 0.81384 0.75950 0.35795 0.83075 0.93298 0.87518 -0.08378 -0.11238 0.21432 1.17442 0.81385 0.78693 0.24845 0.78840 0.91960 0.81927 0.02815 0.04796 0.16522 1.17426 0.81401 0.75237 0.51542 0.97759 0.91894 0.75985 0.12451 0.00730 0.22877 1.17437 0.81399 0.75868 0.56157 0.96629 0.93326 0.72333 0.13894 0.10112 0.19768 1.17428 0.81411 0.74931 0.55844 0.90747 0.95923 0.79140 -0.01425 0.14700 0.24987 1.17437 0.81403 0.75613 0.53526 0.92650 0.96501 0.73996 -0.07897 0.14098 0.23384 1.17431 0.81412 0.76485 0.46545 0.99183 0.80892 0.81728 0.14274 0.07973 0.20618 0.50886 0.16759 0.50785 0.19342 0.51041 0.21368 0.51517 0.23705 0.51169 0.19558 -1.0219 0.3946 0.0057 1.0955 -112.5751 -69.5103 -83.8696 -11.1907 -0.0034 0.0022 -23.9234 19.1414 4.7821 -11.1907 -0.0034 0.0022 -31.9789 -0.5971 -0.0121 -10.6010 9.6549 0.0749 0.6973 -4.2864 0.0102 0.0183 -2612.2852 -1063.2728 -80.7752 -54.0579 -0.0248 -50.4863 0.0257 -0.0075 -0.0148 -558.5275 -358.4501 -241.5297 -0.0081 0.0286 15.8872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.1063031999999 AuxInfo=1/0/N:14,11,13,12,15,7,10,9,8,1,5,6,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:20FO1O1O1NNC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s8;s7;s9;s10s12;s11;s5s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.589708 0.000000 6.283980 7.258246 0.000000 6.505692 6.621522 2.269917 0.000000 2.901788 1.326225 6.167735 5.340947 0.000000 5.674668 6.258757 1.295205 1.294292 5.082725 0.000000 3.782701 3.724328 3.724784 2.930478 2.503228 2.584189 0.000000 2.466303 2.406479 4.852300 4.378905 1.433823 3.873788 1.459209 0.000000 4.196658 4.881399 2.380241 2.409637 3.796727 1.486000 1.450541 2.474960 0.000000 1.386066 2.853460 4.961149 5.126259 2.487906 4.293984 2.495942 1.429669 2.812697 0.000000 4.947737 4.178069 4.377030 2.790420 2.852281 3.088767 1.430483 2.481938 2.556328 3.788122 0.000000 3.659801 5.086358 2.675369 3.623609 4.280058 2.432935 2.493807 2.846364 1.401611 2.425360 3.828023 0.000000 2.360342 4.251154 4.081723 4.838950 3.775444 3.751279 2.885440 2.469939 2.440309 1.397797 4.314817 1.407753 0.000000 5.122160 3.625666 5.771206 4.131563 2.425273 4.486789 2.445502 2.814224 3.809621 4.243889 1.400686 4.937050 5.117342 0.000000 4.281801 2.336119 6.522544 5.220178 1.380881 5.302252 2.838132 2.430376 4.285653 3.740057 2.444819 5.112843 4.900159 1.400710 0.000000 5.911432 5.264580 4.043239 2.051841 3.938941 2.772118 2.179823 3.469351 2.807039 4.669447 1.086717 4.199436 4.965594 2.172074 3.431822 0.000000 4.538875 6.158293 2.253944 3.868615 5.372275 2.575920 3.469557 3.938520 2.149421 3.421455 4.702468 1.092293 2.180100 5.906911 6.177282 4.893349 0.000000 2.549457 4.882617 4.714841 5.788134 4.637763 4.619368 3.978067 3.448616 3.437596 2.150649 5.407019 2.186474 1.092807 6.174441 5.855198 6.048190 2.538155 0.000000 6.183800 4.481125 6.461539 4.565116 3.397033 5.166847 3.441903 3.907072 4.715558 5.336713 2.168026 5.929212 6.192833 1.093366 2.145891 2.513752 6.852283 7.257355 0.000000 4.853059 2.476392 7.611729 6.248310 2.077403 6.385471 3.926475 3.380563 5.371734 4.564408 3.458026 6.150708 5.821141 2.211934 1.090504 4.369877 7.226384 6.712830 2.539917 0.000000 0.9986960 0.5026254 0.3343521 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= 158 158 158 158 158 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 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= 5050 NPrTT= 26895 LenC2= 4649 LenP2D= 16400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.91D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -779.500415264109 -779.615163705770 -0.114748441662 -779.591896614910 0.023267090861 -775.842380270484 3.749516344426 -775.842320961621 0.000059308863 -774.276486114021 1.565834847600 -774.090639296457 0.185846817564 -764.755803664075 9.334835632383 -779.362965393519 -14.607161729445 -779.115901147485 0.247064246035 -779.572413984552 -0.456512837068 -779.710944248067 -0.138530263515 -779.687396865109 0.023547382959 -779.876266401980 -0.188869536871 -779.882785232024 -0.006518830044 -779.887127721085 -0.004342489061 -779.887431035386 -0.000303314301 -779.887451084380 -0.000020048994 -779.887451881033 -0.000000796653 -779.887452016727 -0.000000135694 -779.887452076029 -0.000000059302 -779.887452080200 -0.000000004171 -779.887452080885 -0.000000000685 -779.887452081026 -0.000000000141 -779.887452081034 -0.000000000008 -779.887452081 25 7.777715592170e+02 -3.768984766921e+03 1.240476310728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02057492e-01 1.55255866e-01 2.23922311e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.026641995 -0.021033471 0.000030867 -0.044977810 -0.023549356 -0.000023104 0.042227206 -0.037942645 -0.000013742 0.016541597 0.051477365 -0.000011929 0.012066089 0.037104059 -0.000064052 -0.010836611 -0.005277227 -0.000013436 0.011465420 0.017917825 -0.000020434 -0.007131554 -0.003189662 0.000023172 -0.003635612 -0.032107663 0.000036437 0.025252251 -0.002655022 -0.000058269 -0.010774123 0.042213079 0.000082401 0.006357625 -0.005227186 0.000031105 -0.006543968 -0.007193913 -0.000008187 -0.010008065 -0.006862996 -0.000018264 -0.001752680 0.005247553 0.000047551 0.013311725 -0.012639611 -0.000017072 0.006694051 0.004101846 -0.000004577 -0.002688359 -0.004589873 0.000003561 -0.001182316 0.004371397 0.000005829 -0.007742871 -0.000164499 -0.000007858 0.051477365 0.016578944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -779.911999957688 -779.912076071080 -0.000076113392 -779.911969498270 0.000106572809 -779.912081535794 -0.000112037523 -779.912101094430 -0.000019558636 -779.912086969540 0.000014124891 -779.912084929548 0.000002039992 -779.912087214355 -0.000002284807 -779.912087249783 -0.000000035429 -779.912087309019 -0.000000059236 -779.912087314644 -0.000000005625 -779.912087316598 -0.000000001954 -779.912087316725 -0.000000000128 -779.912087316748 -0.000000000022 -779.912087316733 0.000000000015 -779.912087317 15 7.765690733581e+02 -3.722319282929e+03 1.217953615055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 V V V -24.311905 -18.811440 -18.808977 -18.774522 -14.224309 -14.167840 -10.046586 -10.009844 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0.691785 0.706115 0.728046 0.736532 0.765178 0.826396 0.846608 0.860178 0.872293 0.901856 0.902909 0.921119 0.939746 0.956633 0.974772 0.983499 1.000989 1.039555 1.077426 1.114385 1.129548 1.184025 1.184667 1.275889 1.350675 1.368080 1.397178 1.433603 1.549180 1.641640 1.758556 1.929565 22.195691 22.424756 22.495785 22.534328 22.558302 22.613069 22.629485 22.694779 22.719102 31.329002 31.398968 41.441618 41.507841 41.551449 52.962409 37.166896 29.116558 29.116706 29.118582 22.047185 22.046023 15.956561 15.953825 15.954121 15.954703 15.953661 15.953476 15.953484 15.954421 15.953609 3.642238 2.488263 2.356170 2.812374 1.810845 1.843353 1.885390 1.796010 1.932192 2.104058 1.641007 1.673747 2.058332 1.871282 1.862830 1.576888 2.425284 1.650245 1.547853 1.804354 1.494347 2.207994 2.198559 2.213014 1.668032 1.515441 1.910800 1.639241 1.514162 2.631589 1.349848 1.382781 2.283343 1.809852 2.384889 2.606313 2.516516 1.975293 2.347792 2.166628 1.498203 2.045092 1.724094 2.719422 3.143671 2.052950 2.080733 2.268936 1.590179 1.806970 1.692661 2.451923 1.916369 1.801406 1.534028 2.158851 1.548747 1.633640 1.278218 1.722308 1.746801 2.471672 1.277685 1.619067 1.393412 2.197259 2.031792 1.626226 1.377441 2.279677 1.431526 1.972319 1.928176 1.597065 2.136594 1.524219 2.626625 2.323113 1.519452 2.075145 1.558310 2.543308 2.127695 2.296198 1.733190 2.483189 2.375911 2.406480 1.937202 2.882256 3.117253 2.327556 2.937997 2.168671 2.504379 2.491705 2.653903 2.355930 2.033518 2.480516 2.316324 2.158244 2.508297 2.450545 2.535868 2.624804 2.827490 3.301329 2.837157 2.794624 2.923182 2.796512 2.844718 2.844143 2.833879 2.928925 3.033244 3.063186 2.650415 3.257884 2.733043 3.022628 3.037306 3.628829 3.346161 3.722232 4.835017 5.096706 5.335614 6.419909 57.410727 57.404185 57.406690 57.407881 57.403699 57.401000 57.397955 57.393215 57.380020 80.066463 80.068932 105.851509 105.846942 105.837855 135.434247 7.765690733581D+02 PT919.200S Fri Sep 1 05:13:20 2017 Mulliken charges: 1 1 2 3 4 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2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13101 0.86125 1.03234 0.91353 1.19145 1.33895 1.37997 0.36108 0.43189 0.49010 1.13277 0.85889 0.98456 0.96664 0.90023 1.27393 1.10543 0.23847 0.41404 0.40865 1.13276 0.85882 0.99090 0.93161 1.08497 1.15072 1.05109 0.30226 0.32803 0.37492 1.13275 0.85884 0.98899 0.93329 1.36613 0.87920 1.04663 0.45022 0.18086 0.38191 1.15943 0.83074 0.86491 0.67730 0.95840 1.01887 1.02079 0.03983 0.11632 0.35495 1.15966 0.83048 0.89253 0.65325 0.98933 0.94664 0.97044 0.15707 0.06468 0.31317 1.17435 0.81387 0.75469 0.46058 0.88305 0.93517 0.78497 -0.18714 -0.14694 0.21455 1.17427 0.81391 0.75095 0.40016 0.84494 0.88652 0.86752 -0.05691 0.00141 0.22621 1.17433 0.81389 0.75650 0.42748 0.79340 0.92283 0.86382 -0.09934 -0.12132 0.22398 1.17451 0.81385 0.78481 0.30343 0.77483 0.89733 0.81403 0.02572 0.02144 0.17435 1.17433 0.81405 0.75356 0.54168 0.97254 0.89844 0.75501 0.13794 0.02927 0.22854 1.17439 0.81399 0.75849 0.57717 0.96729 0.92469 0.72083 0.13790 0.09670 0.20170 1.17431 0.81412 0.74962 0.57172 0.90108 0.95635 0.78592 0.00467 0.14256 0.24537 1.17438 0.81410 0.75669 0.52937 0.91520 0.96151 0.74395 -0.10557 0.13850 0.23433 1.17434 0.81414 0.76585 0.47388 0.98595 0.80625 0.81185 0.13715 0.07901 0.20503 0.50382 0.17205 0.50319 0.19643 0.50623 0.21722 0.51072 0.24576 0.50645 0.20314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O O O N N C C C C C C C C C H H H H H -0.131579 -0.283594 -0.206084 -0.218802 -0.041538 0.022737 0.312850 0.091013 0.244437 0.215695 -0.305366 -0.373144 -0.345725 -0.162461 -0.253431 0.324125 0.300378 0.276549 0.243525 0.290413 0.00000 -3.50084222e-01 3.13324656e-01 8.09863017e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8898 0.7964 0.0021 1.1942 -113.5525 -69.7715 -84.6898 -12.0678 -0.0036 0.0015 -24.2146 19.5664 4.6481 -12.0678 -0.0036 0.0015 -35.2329 1.6364 -0.0142 -12.8863 13.9465 0.0218 0.3742 -4.1703 0.0026 0.0021 -2777.1154 -1103.9246 -82.2065 -48.8869 -0.0918 -44.4538 -0.0078 -0.0426 -0.0418 -588.3390 -383.1281 -249.7028 -0.0100 -0.0114 20.3171 0 -779.9120873 4.161E-9 3.742E-4 -18.0029548,14.5471738,3.455781,-8.9721292,-0.0026973,0.0011502 C01 [X(C9H5F1N2O3)] -0.3500842 0.3133247 0.0008099 @ -0.000612748 0.000138046 0.000003343 -0.000019604 -0.000590697 0.000016087 -0.000152975 0.000540790 0.000011297 -0.000230818 -0.000184439 0.000010940 0.000298220 0.000118535 -0.000035825 0.000470028 -0.000389883 -0.000028784 0.000378028 -0.000933349 0.000005890 -0.000588239 -0.000309090 0.000009256 -0.000010040 0.001441418 0.000004214 0.000221092 0.000937434 -0.000010374 0.000092816 0.000254734 -0.000005747 -0.000123660 -0.000907399 0.000000730 0.000227154 -0.000289023 0.000004692 0.000629869 0.000548203 0.000003575 -0.000384489 -0.000580422 0.000010256 0.000097576 0.000039390 0.000002076 -0.000146553 0.000095841 0.000000478 -0.000126422 0.000045170 -0.000001192 -0.000109281 -0.000031776 -0.000000805 0.000090046 0.000056518 -0.000000107 203.1063031999999 AuxInfo=1/0/N:14,11,13,12,15,7,10,9,8,1,5,6,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:20FO1O1O1NNC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s8;s7;s9;s10s12;s11;s5s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000154258 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H5FN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.1063031999999 0 1 AuxInfo=1/0/N:14,11,13,12,15,7,10,9,8,1,5,6,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:20FO1O1O1NNC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s8;s7;s9;s10s12;s11;s5s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13021.inp" -scrdir="/scratch/" chk=000154258-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 000154258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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| 0.001443 0.000374 0.006490 0.001998 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.719990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.8845374482 160 380 160 53 53 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 0 203.1063031999999 AuxInfo=1/0/N:14,11,13,12,15,7,10,9,8,1,5,6,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:20FO1O1O1NNC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s8;s7;s9;s10s12;s11;s5s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.589709 0.000000 6.283980 7.258246 0.000000 6.505692 6.621522 2.269917 0.000000 2.901788 1.326225 6.167734 5.340947 0.000000 5.674668 6.258757 1.295205 1.294292 5.082724 0.000000 3.782701 3.724328 3.724784 2.930478 2.503228 2.584189 0.000000 2.466303 2.406480 4.852299 4.378905 1.433823 3.873787 1.459208 0.000000 4.196657 4.881399 2.380240 2.409637 3.796727 1.486000 1.450541 2.474960 0.000000 1.386066 2.853460 4.961148 5.126258 2.487906 4.293984 2.495941 1.429668 2.812696 0.000000 4.947736 4.178068 4.377029 2.790421 2.852281 3.088767 1.430483 2.481938 2.556328 3.788121 0.000000 3.659801 5.086358 2.675369 3.623609 4.280057 2.432934 2.493807 2.846363 1.401610 2.425359 3.828022 0.000000 2.360342 4.251155 4.081723 4.838950 3.775444 3.751279 2.885440 2.469939 2.440309 1.397797 4.314817 1.407752 0.000000 5.122160 3.625665 5.771206 4.131563 2.425272 4.486789 2.445502 2.814224 3.809621 4.243888 1.400686 4.937049 5.117343 0.000000 4.281801 2.336119 6.522543 5.220178 1.380881 5.302252 2.838132 2.430376 4.285653 3.740057 2.444819 5.112843 4.900159 1.400710 0.000000 5.911432 5.264580 4.043239 2.051842 3.938941 2.772118 2.179823 3.469351 2.807039 4.669446 1.086717 4.199435 4.965594 2.172074 3.431822 0.000000 4.538875 6.158293 2.253944 3.868615 5.372275 2.575921 3.469557 3.938519 2.149421 3.421454 4.702468 1.092293 2.180100 5.906911 6.177282 4.893349 0.000000 2.549457 4.882617 4.714840 5.788134 4.637762 4.619367 3.978067 3.448615 3.437595 2.150649 5.407019 2.186474 1.092806 6.174440 5.855198 6.048190 2.538154 0.000000 6.183800 4.481125 6.461539 4.565117 3.397033 5.166847 3.441904 3.907073 4.715558 5.336713 2.168026 5.929212 6.192834 1.093367 2.145891 2.513752 6.852284 7.257355 0.000000 4.853058 2.476391 7.611728 6.248310 2.077403 6.385471 3.926475 3.380563 5.371734 4.564408 3.458026 6.150707 5.821142 2.211934 1.090504 4.369877 7.226384 6.712829 2.539918 0.000000 C9H5FN2O3 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 0 203.1063031999999 AuxInfo=1/0/N:14,11,13,12,15,7,10,9,8,1,5,6,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:20FO1O1O1NNC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s8;s7;s9;s10s12;s11;s5s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.9986962 0.5026254 0.3343522 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= 5050 NPrTT= 26895 LenC2= 4649 LenP2D= 16400. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 160 RedAO= T EigKep= 2.91D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -779.503145640480 -779.465869558539 0.037276081941 -777.304397140496 2.161472418043 -779.389447270220 -2.085050129724 -779.635967344200 -0.246520073979 -779.595093208784 0.040874135416 -779.080326987546 0.514766221237 -779.842698713048 -0.762371725502 -779.897525341713 -0.054826628666 -779.908175514499 -0.010650172786 -779.911467621783 -0.003292107283 -779.911959641251 -0.000492019468 -779.912039897075 -0.000080255824 -779.912078710733 -0.000038813659 -779.912091790878 -0.000013080144 -779.912095291064 -0.000003500186 -779.912088074950 0.000007216114 -779.912086162158 0.000001912792 -779.912088341150 -0.000002178992 -779.912088282260 0.000000058890 -779.912088377716 -0.000000095456 -779.912088379599 -0.000000001884 -779.912088379639 -0.000000000039 -779.912088379650 -0.000000000011 -779.912088379671 -0.000000000021 -779.912088380 25 7.765690748123e+02 -3.722319336390e+03 1.217953635750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 402653184 MDV= 319601975 LenX= 319601975 LenY= 319575934 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= 12880 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046398. 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= 12880 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= 9.00D-15 1.59D-09 XBig12= 2.16D+03 4.11D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.00D-15 1.59D-09 XBig12= 1.23D+03 1.06D+01. 60 vectors produced by pass 2 Test12= 9.00D-15 1.59D-09 XBig12= 4.95D+00 2.71D-01. 60 vectors produced by pass 3 Test12= 9.00D-15 1.59D-09 XBig12= 5.49D-03 8.37D-03. 59 vectors produced by pass 4 Test12= 9.00D-15 1.59D-09 XBig12= 1.95D-06 1.56D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 1.59D-09 XBig12= 1.36D-10 9.44D-07. 2 vectors produced by pass 6 Test12= 9.00D-15 1.59D-09 XBig12= 1.87D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 322 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.454 -7.860 162.946 0.013 0.011 45.728 715.157 41.220 438.625 0.101 0.056 67.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT836.900S Fri Sep 1 05:17:03 2017 -24.31190 -18.81144 -18.80898 -18.77452 -14.22431 -14.16784 -10.04659 -10.00984 -10.00147 -9.98942 -9.97763 -9.96588 -9.95998 -9.95759 -9.94428 -1.14811 -1.12007 -1.03915 -0.96316 -0.86619 -0.82750 -0.77737 -0.75032 -0.74069 -0.66783 -0.64457 -0.62859 -0.56724 -0.53602 -0.52004 -0.51317 -0.49930 -0.48136 -0.46924 -0.46625 -0.45898 -0.44524 -0.42767 -0.42145 -0.41802 -0.41312 -0.37968 -0.37066 -0.36655 -0.34813 -0.32539 -0.28737 -0.27763 -0.27202 -0.26893 -0.24749 -0.22303 -0.21337 -0.15787 -0.11654 -0.09835 -0.05530 -0.00451 0.00702 0.03529 0.06417 0.07800 0.09233 0.10465 0.10963 0.12422 0.12952 0.13506 0.14081 0.16493 0.18140 0.18738 0.20215 0.21774 0.22121 0.22207 0.23957 0.25114 0.26163 0.28119 0.28709 0.29178 0.30232 0.30866 0.30997 0.32456 0.33295 0.33780 0.35294 0.35537 0.36254 0.36684 0.37582 0.38538 0.39018 0.40884 0.42618 0.45040 0.48386 0.48436 0.51463 0.53166 0.54180 0.54597 0.55394 0.56831 0.57244 0.58864 0.61744 0.62270 0.63695 0.66788 0.67963 0.69179 0.70611 0.72805 0.73653 0.76518 0.82640 0.84661 0.86018 0.87229 0.90186 0.90291 0.92112 0.93974 0.95663 0.97477 0.98350 1.00099 1.03955 1.07742 1.11438 1.12955 1.18403 1.18467 1.27589 1.35067 1.36808 1.39718 1.43360 1.54918 1.64164 1.75856 1.92957 22.19569 22.42476 22.49579 22.53433 22.55830 22.61307 22.62949 22.69478 22.71910 31.32900 31.39897 41.44162 41.50784 41.55145 52.96241 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 F O O O N N C C C C C C C C C H H H H H -0.131580 -0.283596 -0.206084 -0.218803 -0.041534 0.022738 0.312844 0.091013 0.244440 0.215696 -0.305366 -0.373144 -0.345725 -0.162462 -0.253429 0.324126 0.300378 0.276550 0.243525 0.290413 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F O O O N N C C C C C C C C C -0.131580 -0.283596 -0.206084 -0.218803 -0.041534 0.022738 0.312844 0.091013 0.244440 0.215696 0.018760 -0.072765 -0.069176 0.081063 0.036984 0.00000 -3.49508489e-01 3.13966500e-01 8.10322384e-04 2.08453698e+02 -7.86019968e+00 1.62945503e+02 1.33978543e-02 1.14971128e-02 4.57277599e+01 -11.7685 0.0006 0.0008 0.0010 2.2418 4.8446 19.1187 48.5606 87.0268 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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