Gaussian 09 GINC-KIMIK2063 CBGUSER 000190614 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 241.15270319999985 0 1 AuxInfo=1/0/N:16,14,12,13,15,10,11,9,2,8,5,4,6,7,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1/rA:24SFOOO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;;s1;s1;;s8;s3;s2s9;s9;s10s11;s10s12;s5s8;s15;s12;s13;s14;s8;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30109.inp" -scrdir="/scratch/" chk=000190614.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000190614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 4 5 8 8 8 9 9 10 10 11 12 12 13 14 15 16 16 16 3 4 6 7 11 10 24 15 9 15 20 11 12 13 14 13 14 17 18 19 16 21 22 23 1.7038 1.6574 1.4151 1.4195 1.3354 1.3808 0.983 1.2136 1.426 1.4162 1.0215 1.419 1.4097 1.4021 1.399 1.391 1.3942 1.1013 1.0905 1.0962 1.5019 1.0986 1.1046 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 3 3 4 4 6 1 1 9 9 15 8 8 11 3 3 13 2 2 9 9 9 14 10 10 11 10 10 12 5 5 8 15 15 15 21 21 22 1 1 1 1 1 1 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 6 7 6 7 7 10 24 15 20 20 11 12 12 13 14 14 9 13 13 14 17 17 11 18 18 12 19 19 8 16 16 21 22 23 22 23 23 89.8385 109.4684 108.8517 109.7507 110.1796 123.5493 121.2355 115.7559 125.5128 116.1744 118.3106 119.9859 122.5944 117.4196 115.474 122.2338 122.1999 119.7654 117.3091 122.9252 121.0971 119.7454 119.1566 117.2046 120.5052 122.2887 119.1507 121.1523 119.6949 122.4303 124.1668 113.4028 112.7231 109.619 112.7361 106.6703 108.0606 106.6821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 7 3 6 7 1 1 15 15 20 20 9 9 20 20 8 8 12 12 8 8 11 11 3 3 14 14 3 3 13 13 2 2 9 9 9 9 17 17 5 5 5 8 8 8 1 1 1 1 1 1 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 3 3 3 4 4 4 10 10 9 9 9 9 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 10 10 10 24 24 24 13 14 11 12 11 12 5 16 5 16 2 13 2 13 14 17 14 17 11 18 11 18 12 19 12 19 10 18 10 18 10 19 10 19 21 22 23 21 22 23 168.0084 -81.0494 56.6896 -6.215 -116.8925 103.858 136.0935 -47.3301 176.4637 -3.6792 -2.9814 176.8756 0.3799 -179.6908 179.8143 -0.2564 -0.3643 179.4169 179.7714 -0.4474 -179.8958 0.4435 -0.0353 -179.696 176.2789 -3.2905 -0.2988 -179.8682 -176.5009 2.9702 -0.1537 179.3173 -179.6069 -0.0457 0.6069 -179.832 0.323 -179.156 179.9856 0.5067 118.6684 0.019 -118.6535 -61.2595 -179.9089 61.4186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 5811 LenP2D= 19108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.54D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00352 0.00780 0.01348 0.01413 0.01479 0.01556 0.01779 0.01929 0.02047 0.02070 0.02087 0.02119 0.02140 0.02161 0.02305 0.02785 0.03689 0.05226 0.07211 0.07481 0.13456 0.14520 0.15790 0.15807 0.15988 0.16009 0.16025 0.16062 0.16302 0.16390 0.17631 0.18425 0.22111 0.22547 0.23286 0.24675 0.24728 0.24967 0.25319 0.25610 0.26334 0.31979 0.33124 0.33283 0.33811 0.33857 0.34148 0.34285 0.34779 0.35853 0.40758 0.41228 0.41840 0.43888 0.44096 0.44779 0.45717 0.48168 0.48265 0.50833 0.52361 0.53576 0.71414 0.97950 1.12191 RFO step: Lambda=-5.64901355D-08. 1 2 0.00069928 0.00000027 0.00000096 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 4.20852 3.48019 3.05435 3.06939 2.67741 2.53582 1.89702 2.37846 2.64279 2.67729 1.93858 2.70907 2.69998 2.72444 2.72354 2.60992 2.64439 2.06078 2.06565 2.06679 2.87646 2.08960 2.07657 2.08945 1.48782 2.20969 1.82456 1.84679 1.92527 2.07058 2.03174 1.80523 2.23677 2.00889 2.03752 2.04121 2.18844 2.05352 2.09104 2.11540 2.07663 2.02335 2.09738 2.16245 2.09258 2.07074 2.11986 2.06200 2.09542 2.12562 2.11853 2.06179 2.10284 2.13898 2.16386 1.98034 1.93979 1.89781 1.94348 1.89777 1.88468 1.89944 2.61473 -1.81505 0.69888 -0.19886 -2.41110 1.61207 1.87905 -1.27905 3.13432 -0.01228 -0.00914 3.12745 -0.00760 3.13280 3.13588 -0.00690 -0.00416 3.13457 -3.14115 -0.00242 3.14015 -0.00473 -0.00648 3.13183 3.08429 -0.03956 -0.04116 3.11817 -3.09148 0.05811 0.03374 -3.09986 -3.11812 0.00541 0.02646 -3.13320 -0.00953 3.12388 3.13544 -0.01434 2.06724 -0.02116 -2.11388 -1.07314 3.12165 1.02892 -0.00003 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00002 -0.00004 0.00002 0.00001 -0.00006 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00036 -0.00018 -0.00003 0.00002 -0.00006 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00027 -0.00031 -0.00020 0.00016 0.00009 -0.00012 0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00006 0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00003 -0.00005 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00068 -0.00089 -0.00085 -0.00018 -0.00043 -0.00051 0.00100 0.00114 0.00009 0.00001 0.00002 -0.00006 -0.00008 -0.00008 -0.00001 -0.00001 -0.00012 -0.00013 -0.00005 -0.00006 0.00001 0.00002 -0.00007 -0.00006 0.00005 0.00013 -0.00009 -0.00001 -0.00017 0.00003 -0.00003 0.00017 0.00013 0.00004 0.00014 0.00005 0.00012 -0.00010 0.00010 -0.00011 -0.00019 -0.00018 -0.00022 -0.00019 -0.00018 -0.00022 -0.00030 -0.00004 -0.00006 -0.00006 -0.00001 0.00006 -0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00030 -0.00006 -0.00003 -0.00013 0.00009 -0.00005 -0.00017 0.00018 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00003 0.00003 -0.00006 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00009 -0.00003 0.00001 0.00002 0.00003 0.00006 0.00028 0.00033 0.00011 -0.00031 -0.00032 -0.00023 -0.00032 -0.00036 0.00002 0.00003 0.00006 0.00007 0.00001 -0.00009 -0.00004 -0.00013 0.00005 -0.00004 0.00005 -0.00004 0.00003 0.00004 0.00004 0.00005 -0.00004 -0.00009 0.00000 -0.00006 0.00004 -0.00009 0.00000 -0.00013 -0.00007 -0.00001 0.00002 0.00008 -0.00002 0.00011 -0.00003 0.00010 -0.00079 -0.00074 -0.00081 -0.00070 -0.00065 -0.00071 -0.00066 -0.00022 -0.00009 -0.00004 -0.00008 0.00004 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00007 0.00000 -0.00002 -0.00001 0.00030 0.00021 -0.00034 -0.00033 0.00025 0.00004 -0.00030 0.00022 0.00002 0.00004 -0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00004 -0.00007 0.00002 -0.00002 0.00001 0.00006 0.00006 -0.00012 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00003 -0.00014 -0.00002 0.00000 0.00003 0.00004 0.00009 -0.00040 -0.00057 -0.00073 -0.00049 -0.00076 -0.00074 0.00068 0.00079 0.00011 0.00004 0.00008 0.00001 -0.00008 -0.00017 -0.00004 -0.00013 -0.00007 -0.00017 0.00000 -0.00010 0.00004 0.00006 -0.00003 -0.00001 0.00001 0.00004 -0.00009 -0.00006 -0.00014 -0.00006 -0.00004 0.00004 0.00005 0.00003 0.00016 0.00013 0.00010 0.00001 0.00008 -0.00001 -0.00098 -0.00093 -0.00103 -0.00089 -0.00083 -0.00093 4.20785 3.47997 3.05426 3.06935 2.67733 2.53587 1.89700 2.37849 2.64277 2.67730 1.93857 2.70908 2.69999 2.72437 2.72356 2.60994 2.64437 2.06078 2.06566 2.06679 2.87653 2.08960 2.07655 2.08944 1.48812 2.20990 1.82421 1.84646 1.92552 2.07063 2.03144 1.80545 2.23679 2.00893 2.03746 2.04121 2.18843 2.05353 2.09103 2.11542 2.07661 2.02338 2.09742 2.16239 2.09260 2.07072 2.11987 2.06206 2.09548 2.12550 2.11851 2.06177 2.10287 2.13900 2.16387 1.98031 1.93966 1.89779 1.94348 1.89781 1.88472 1.89953 2.61433 -1.81562 0.69814 -0.19935 -2.41185 1.61133 1.87973 -1.27827 3.13443 -0.01224 -0.00906 3.12746 -0.00767 3.13264 3.13584 -0.00704 -0.00423 3.13440 -3.14115 -0.00252 3.14019 -0.00467 -0.00651 3.13181 3.08430 -0.03952 -0.04125 3.11811 -3.09162 0.05805 0.03370 -3.09981 -3.11806 0.00544 0.02661 -3.13307 -0.00944 3.12389 3.13552 -0.01434 2.06627 -0.02208 -2.11491 -1.07402 3.12081 1.02799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.003854 0.000699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.093017e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 4 5 8 8 8 9 9 10 10 11 12 12 13 14 15 16 16 16 3 4 6 7 11 10 24 15 9 15 20 11 12 13 14 13 14 17 18 19 16 21 22 23 2.2271 1.8416 1.6163 1.6243 1.4168 1.3419 1.0039 1.2586 1.3985 1.4168 1.0258 1.4336 1.4288 1.4417 1.4412 1.3811 1.3994 1.0905 1.0931 1.0937 1.5222 1.1058 1.0989 1.1057 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 3 3 4 4 6 1 1 9 9 15 8 8 11 3 3 13 2 2 9 9 9 14 10 10 11 10 10 12 5 5 8 15 15 15 21 21 22 1 1 1 1 1 1 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 6 7 6 7 7 10 24 15 20 20 11 12 12 13 14 14 9 13 13 14 17 17 11 18 18 12 19 19 8 16 16 21 22 23 22 23 23 85.246 126.6061 104.5396 105.8135 110.3098 118.6357 116.4102 103.4321 128.1575 115.1009 116.7415 116.9529 125.3886 117.658 119.808 121.2035 118.9819 115.9296 120.1709 123.8993 119.896 118.6448 121.459 118.1439 120.0589 121.7891 121.3826 118.1321 120.4837 122.5547 123.9802 113.4651 111.142 108.7365 111.3531 108.7345 107.9843 108.83 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4 6 7 3 6 7 1 1 15 15 20 20 9 9 20 20 8 8 12 12 8 8 11 11 3 3 14 14 3 3 13 13 2 2 9 9 9 9 17 17 5 5 5 8 8 1 1 1 1 1 1 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 3 3 3 4 4 4 10 10 9 9 9 9 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 10 10 10 24 24 24 13 14 11 12 11 12 5 16 5 16 2 13 2 13 14 17 14 17 11 18 11 18 12 19 12 19 10 18 10 18 10 19 10 19 21 22 23 21 22 149.813 -103.9948 40.0428 -11.3938 -138.1458 92.365 107.6614 -73.2844 179.5831 -0.7036 -0.5236 179.1897 -0.4352 179.4965 179.673 -0.3954 -0.2383 179.5975 -179.9744 -0.1386 179.9173 -0.2709 -0.3712 179.4406 176.7168 -2.2666 -2.3584 178.6581 -177.1288 3.3294 1.9331 -177.6087 -178.6548 0.3101 1.516 -179.5191 -0.5462 178.9849 179.6474 -0.8215 118.4444 -1.2123 -121.1165 -61.4862 178.8571 -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 0 0 0 0 241.15270319999985 AuxInfo=1/0/N:16,14,12,13,15,10,11,9,2,8,5,4,6,7,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1/rA:24SFOOO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;;s1;s1;;s8;s3;s2s9;s9;s10s11;s10s12;s5s8;s15;s12;s13;s14;s8;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.103008 0.000000 1.703774 4.681064 0.000000 1.657370 6.992652 2.373564 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74096 1.22752 0.97466 1.00751 1.20301 0.20745 1.79828 1.80053 1.79915 0.20848 0.20798 0.20820 0.73164 0.74965 0.73549 0.44843 0.29133 0.32335 1.13091 0.86137 1.02253 0.90971 1.37152 1.17910 1.39882 0.45908 0.34625 0.49570 1.13234 0.85929 0.93768 0.94501 1.02463 1.24287 1.17979 0.28314 0.46456 0.46400 1.13232 0.85945 0.94196 0.93512 1.12067 1.27826 1.06448 0.45699 0.49634 0.31550 1.13242 0.85926 0.97115 0.83865 1.31206 1.09192 1.01490 0.40863 0.21758 0.37158 1.13257 0.85890 0.97386 0.99590 1.18870 1.18414 1.03388 0.42020 0.38273 0.27206 1.13255 0.85894 0.96923 1.00324 1.17170 0.98008 1.26136 0.42011 0.24933 0.42541 1.15914 0.83114 0.82109 0.75353 0.95750 0.99129 1.16858 0.13338 0.15506 0.48851 1.17431 0.81410 0.75954 0.31675 0.81724 0.94364 0.83962 -0.07114 -0.06275 0.21118 1.17436 0.81404 0.77122 0.28247 0.74044 0.96979 0.85842 -0.05233 -0.17030 0.20440 1.17436 0.81392 0.77728 0.26864 0.92541 0.74117 0.87975 0.01878 0.00534 0.19426 1.17433 0.81403 0.75138 0.55833 0.93117 0.94184 0.75915 -0.00356 0.10201 0.22595 1.17427 0.81410 0.74663 0.56307 0.91342 0.93756 0.81052 0.12597 0.19476 0.24521 1.17430 0.81404 0.74639 0.56879 0.92672 0.93619 0.78806 0.04181 0.12371 0.24261 1.17452 0.81414 0.79664 0.21493 0.91057 0.85000 0.73920 0.04307 0.06377 0.14717 1.17415 0.81429 0.72479 0.72253 0.87804 0.94904 0.93232 0.15454 0.26094 0.20655 0.49719 0.18349 0.50556 0.21013 0.50584 0.20250 0.49281 0.18202 0.50661 0.24683 0.50281 0.22963 0.50675 0.24699 0.46135 0.10634 -3.6630 3.4231 -2.0572 5.4191 -92.0112 -106.7080 -99.9307 -3.2280 -11.9380 -0.8074 7.5388 -7.1580 -0.3807 -3.2280 -11.9380 -0.8074 -235.3339 51.9845 -22.8678 -18.1734 69.6338 -40.3302 -25.4963 12.7967 -4.8229 -9.2988 -5582.1347 -962.9296 -254.2562 147.4128 -213.0776 192.5235 53.5746 -64.8054 47.4066 -1207.6907 -972.7811 -193.4064 -18.0444 -2.8597 53.6998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.15270319999985 AuxInfo=1/0/N:16,14,12,13,15,10,11,9,2,8,5,3;4,6,7,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1;2.1,3.1,4.3/rA:24S3FO1OO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;;s1;s1;;s8;s3;s2s9;s9;s10s11;s10s12;s5s8;s15;s12;s13;s14;s8;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.316914 0.000000 2.227052 4.831845 0.000000 1.841636 7.531887 2.769757 0.000000 7.711699 4.991176 6.615074 8.715634 0.000000 1.616291 6.944625 3.444572 2.761580 8.940488 0.000000 1.624253 6.553279 3.068255 2.847164 6.907652 2.786907 0.000000 6.941060 2.687136 5.597071 8.112524 2.347432 7.945906 6.566054 0.000000 5.601128 2.416366 4.203262 6.724129 2.958332 6.669341 5.330443 1.398502 0.000000 3.069035 3.731029 1.341901 3.970117 5.362343 4.269550 3.386291 4.256477 2.862047 0.000000 5.175949 1.416823 3.645395 6.337530 4.370873 6.029011 5.306205 2.414207 1.433579 2.421655 0.000000 4.936415 3.718678 3.700346 5.898967 2.916495 6.230474 4.427039 2.512272 1.428770 2.477059 2.449102 0.000000 4.044105 2.425229 2.408864 5.118354 5.393021 4.871349 4.495846 3.712001 2.484183 1.441713 1.381109 2.869573 0.000000 3.683056 4.207910 2.425236 4.510701 4.272004 5.088662 3.353622 3.762814 2.447984 1.441233 2.792286 1.399351 2.483799 0.000000 7.856744 4.084242 6.631354 8.977191 1.258628 8.955840 7.241400 1.416763 2.532050 5.305956 3.777359 3.101688 4.999132 4.494950 0.000000 9.248806 4.729814 8.009430 10.431739 2.458180 10.253063 8.661689 2.457969 3.816257 6.670274 4.831983 4.594389 6.162691 5.974189 1.522159 0.000000 5.646803 4.586566 4.597486 6.529855 2.213969 7.000889 4.880533 2.767505 2.173579 3.472922 3.436170 1.090516 3.959820 2.177205 2.819226 4.334329 0.000000 4.192018 2.685356 2.665562 5.214656 6.424597 4.715688 4.970975 4.580462 3.476849 2.202755 2.166311 3.962645 1.093095 3.477420 5.933551 6.984324 5.052881 0.000000 3.515601 5.301397 2.659157 4.068104 4.736973 5.065217 2.943982 4.672211 3.444756 2.181689 3.885485 2.169596 3.464535 1.093697 5.198951 6.714889 2.523368 4.369348 0.000000 7.431637 2.199707 6.042868 8.660553 3.231063 8.294124 7.206289 1.025850 2.055572 4.730143 2.507869 3.386022 3.888791 4.502884 2.089865 2.530454 3.770731 4.569576 5.490855 0.000000 9.349779 4.676673 8.264407 10.679267 3.172703 10.210712 8.769634 2.765650 4.108924 6.927710 4.955034 5.015641 6.299007 6.348341 2.180333 1.105767 4.866585 7.041102 7.140735 2.592691 0.000000 9.947866 5.797769 8.775311 11.085574 2.578686 11.015144 9.228569 3.380275 4.652092 7.450325 5.792718 5.201305 7.081885 6.600623 2.144543 1.098874 4.728287 7.958015 7.219708 3.600591 1.791866 0.000000 9.685004 4.635428 8.243984 10.790583 3.188745 10.687064 9.250717 2.750197 4.100643 6.918697 4.933156 5.026156 6.283823 6.356035 2.182921 1.105687 4.892549 7.021198 7.160972 2.558931 1.788926 1.792870 0.000000 2.293089 7.109093 2.281118 1.003859 8.257441 3.458373 3.218487 7.650538 6.258610 3.495272 5.892358 5.429154 4.688811 4.031887 8.514521 9.972896 6.073940 4.839293 3.612442 8.207927 10.301375 10.626535 10.260735 0.000000 1.0474343 0.1856040 0.1704915 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 5724 LenP2D= 18616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.14D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1236.46545521944 -1235.84865790668 0.616797312751 -1236.00045994615 -0.151802039467 -1236.82206308726 -0.821603141106 -1237.01202037817 -0.189957290911 -1237.09354015806 -0.081519779890 -1237.10741602328 -0.013875865222 -1237.11037148054 -0.002955457258 -1237.11075992909 -0.000388448554 -1237.11082574542 -0.000065816329 -1237.11084312723 -0.000017381807 -1237.11084453492 -0.000001407688 -1237.11073922393 0.000105310983 -1237.11073936265 -0.000000138722 -1237.11073945925 -0.000000096598 -1237.11073956095 -0.000000101696 -1237.11073957179 -0.000000010840 -1237.11073957257 -0.000000000781 -1237.11073957257 -0.000000000004 -1237.11073957255 0.000000000029 -1237.11073957261 -0.000000000065 -1237.11073957 21 1.234551179300e+03 -5.406593062988e+03 1.688856185654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44112056e+00 1.34673418e+00 -8.09382011e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012950932 0.070343487 -0.119282778 -0.033500010 0.051595775 0.000282235 -0.009075887 0.031716670 -0.037835653 0.054959708 0.001514974 -0.025860913 0.015405074 -0.069138023 -0.001371921 0.043866456 0.094829897 0.191668135 -0.056371831 -0.206399362 -0.006989857 0.007249665 0.001430590 -0.001347050 -0.011787867 0.000914499 0.001713588 -0.015940858 0.005471239 0.001068079 0.021023435 -0.041918002 0.000086873 -0.006628548 -0.015446304 0.003044509 0.001740011 -0.004119416 0.000894007 0.003659711 -0.009095821 -0.001467452 -0.007101057 0.065696710 0.000610624 -0.019108761 -0.003542813 0.002032140 0.002830052 0.008560148 -0.001043797 -0.001146719 0.001918088 0.000439500 -0.001401166 0.002537002 -0.000540402 -0.001202415 0.000675692 -0.000235298 0.001669178 0.003975018 0.003250030 0.003604240 0.000209922 -0.000364249 0.000926681 0.003956384 -0.003598733 -0.006620027 0.004313644 -0.005151616 0.206399362 0.043452159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1237.21703666974 -1237.21723176448 -0.000195094740 -1237.21601028694 0.001221477537 -1237.21714398279 -0.001133695848 -1237.21722652120 -0.000082538416 -1237.21728456754 -0.000058046340 -1237.21738995672 -0.000105389180 -1237.21738896162 0.000000995100 -1237.21739004098 -0.000001079356 -1237.21738964252 0.000000398463 -1237.21739017585 -0.000000533332 -1237.21739032520 -0.000000149355 -1237.21739034274 -0.000000017534 -1237.21739034285 -0.000000000116 -1237.21739034285 0.000000000002 -1237.21739034289 -0.000000000040 -1237.21739034 16 1.232473999029e+03 -5.273712788435e+03 1.624512402297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 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0.01254 -0.04915 -0.00004 0.01867 -0.00045 -0.01760 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74124 1.22707 0.98041 1.00400 1.21394 0.53268 1.79580 1.79612 1.79442 0.20974 0.20927 0.21015 0.67596 0.68658 0.65484 0.43090 0.35455 0.39217 1.13099 0.86132 1.02529 0.92187 1.32939 1.19331 1.39148 0.46005 0.39086 0.50298 1.13265 0.85902 0.97481 0.91302 1.01381 1.33812 0.96980 0.25871 0.49659 0.41138 1.13266 0.85916 0.96816 0.96586 1.07691 1.30069 0.95524 0.45332 0.56406 0.28485 1.13254 0.85916 0.97739 0.86202 1.31415 1.05741 1.00117 0.42645 0.22557 0.36771 1.13293 0.85881 0.99210 1.01149 1.05826 1.08967 1.08763 0.40907 0.42229 0.40804 1.13291 0.85884 0.98877 1.01004 1.09851 0.95402 1.18808 0.43603 0.35645 0.46347 1.15916 0.83109 0.82703 0.74928 0.97346 1.00893 1.13408 0.11480 0.17198 0.45427 1.17437 0.81406 0.76846 0.32841 0.82934 0.94620 0.80105 -0.07529 -0.09532 0.19160 1.17445 0.81407 0.77690 0.32317 0.80688 0.92987 0.79408 -0.01280 -0.09146 0.18251 1.17448 0.81388 0.77609 0.33571 0.90592 0.73146 0.86474 0.00601 -0.00102 0.19981 1.17435 0.81407 0.75476 0.54694 0.92583 0.93450 0.76513 0.02172 0.11115 0.21835 1.17435 0.81405 0.75403 0.56851 0.90838 0.95028 0.77138 0.10144 0.18268 0.22077 1.17444 0.81399 0.76098 0.56630 0.92339 0.93700 0.73333 0.05328 0.11685 0.21947 1.17461 0.81414 0.79841 0.24627 0.89302 0.83716 0.72895 0.06543 0.05387 0.15219 1.17417 0.81431 0.72479 0.72997 0.86934 0.94889 0.92864 0.15047 0.25090 0.19734 0.50193 0.17554 0.50217 0.20455 0.50708 0.21985 0.48659 0.16487 0.50276 0.24767 0.50354 0.21949 0.50320 0.25047 0.46961 0.13728 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F O O O O O N C C C C C C C C H H H H H H H H 1.090145 -0.207536 -0.367894 -0.560917 -0.223566 -0.470281 -0.487107 -0.424072 0.317112 0.302330 0.192922 -0.266802 -0.445865 -0.299017 0.235958 -0.788821 0.322531 0.293284 0.273077 0.348538 0.249564 0.276972 0.246337 0.393108 0.00000 -3.55268111e+00 1.12639120e+00 -9.02164363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0300 2.8630 -2.2931 9.7466 -109.9060 -106.0415 -101.6199 -6.6394 -14.5315 2.8668 -4.0502 -0.1857 4.2359 -6.6394 -14.5315 2.8668 -391.7458 30.8703 -34.0364 -20.1998 48.4092 -38.6997 -43.3059 4.7747 -16.9953 5.0667 -6658.1366 -906.6660 -392.2088 -10.4462 -386.1233 102.5504 31.5593 -187.6794 29.8232 -1318.6724 -1139.0150 -215.8239 -7.3684 -63.3736 13.3321 0 -1237.2173903 6.552E-9 1.76E-5 -3.0112255,-0.1380607,3.1492862,-4.9362422,-10.8038039,2.1314171 C01 [X(C8H8F1N1O5S1)] -3.5526811 1.1263912 -0.9021644 @ -0.000000145 -0.000058078 -0.000021139 0.000004493 -0.000012857 0.000008958 0.000011488 0.000030712 0.000024700 -0.000017645 0.000030769 0.000039044 0.000009619 -0.000039876 -0.000008566 -0.000010399 -0.000022451 -0.000028907 -0.000002040 0.000030792 -0.000013725 0.000016686 -0.000003164 -0.000004664 -0.000011610 0.000004277 -0.000000763 0.000003051 0.000005017 0.000003620 -0.000013586 0.000036147 0.000008253 0.000014856 -0.000001384 -0.000005754 0.000016061 -0.000043062 -0.000001665 -0.000014628 -0.000001121 0.000007236 0.000008003 0.000036132 -0.000000935 -0.000044432 0.000004596 -0.000006407 -0.000003516 0.000002061 -0.000007056 -0.000006021 0.000008430 0.000016742 0.000008020 0.000001439 -0.000007248 -0.000005649 -0.000002116 0.000002926 0.000008880 -0.000010368 0.000002479 0.000008070 0.000000031 -0.000011255 0.000008707 0.000007225 0.000002551 0.000011738 -0.000003151 0.000001575 241.15270319999985 AuxInfo=1/0/N:16,14,12,13,15,10,11,9,2,8,5,3;4,6,7,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1;2.1,3.1,4.3/rA:24S3FO1OO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;;s1;s1;;s8;s3;s2s9;s9;s10s11;s10s12;s5s8;s15;s12;s13;s14;s8;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000190614 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H8FNO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.15270319999985 0 1 AuxInfo=1/0/N:16,14,12,13,15,10,11,9,2,8,5,3;4,6,7,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1;2.1,3.1,4.3/rA:24S3FO1OO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;;s1;s1;;s8;s3;s2s9;s9;s10s11;s10s12;s5s8;s15;s12;s13;s14;s8;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31175.inp" -scrdir="/scratch/" chk=000190614-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 000190614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000032 0.154982 0.035129 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.495077e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1179.5090198226 184 428 184 64 64 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.15270319999985 AuxInfo=1/0/N:16,14,12,13,15,10,11,9,2,8,5,3;4,6,7,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1;2.1,3.1,4.3/rA:24S3FO1OO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;;s1;s1;;s8;s3;s2s9;s9;s10s11;s10s12;s5s8;s15;s12;s13;s14;s8;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.316914 0.000000 2.227052 4.831845 0.000000 1.841636 7.531887 2.769757 0.000000 7.711698 4.991176 6.615074 8.715633 0.000000 1.616291 6.944625 3.444572 2.761580 8.940488 0.000000 1.624252 6.553279 3.068255 2.847164 6.907652 2.786907 0.000000 6.941060 2.687136 5.597071 8.112524 2.347432 7.945906 6.566054 0.000000 5.601129 2.416366 4.203262 6.724129 2.958332 6.669341 5.330443 1.398502 0.000000 3.069035 3.731029 1.341900 3.970117 5.362344 4.269550 3.386290 4.256478 2.862048 0.000000 5.175949 1.416824 3.645395 6.337530 4.370872 6.029010 5.306205 2.414207 1.433579 2.421655 0.000000 4.936415 3.718678 3.700346 5.898967 2.916494 6.230474 4.427039 2.512272 1.428771 2.477060 2.449102 0.000000 4.044105 2.425230 2.408864 5.118353 5.393021 4.871348 4.495844 3.712001 2.484183 1.441712 1.381109 2.869573 0.000000 3.683055 4.207910 2.425236 4.510701 4.272004 5.088661 3.353621 3.762814 2.447985 1.441233 2.792286 1.399351 2.483799 0.000000 7.856744 4.084242 6.631354 8.977191 1.258628 8.955840 7.241400 1.416763 2.532049 5.305957 3.777360 3.101689 4.999132 4.494950 0.000000 9.248806 4.729814 8.009429 10.431738 2.458180 10.253062 8.661688 2.457968 3.816257 6.670274 4.831982 4.594388 6.162691 5.974189 1.522158 0.000000 5.646803 4.586566 4.597486 6.529855 2.213968 7.000889 4.880532 2.767505 2.173579 3.472923 3.436169 1.090516 3.959820 2.177205 2.819226 4.334329 0.000000 4.192018 2.685356 2.665562 5.214655 6.424596 4.715687 4.970974 4.580462 3.476849 2.202755 2.166311 3.962645 1.093095 3.477420 5.933551 6.984324 5.052881 0.000000 3.515600 5.301397 2.659156 4.068103 4.736973 5.065216 2.943982 4.672212 3.444757 2.181689 3.885485 2.169596 3.464534 1.093697 5.198951 6.714889 2.523369 4.369348 0.000000 7.431637 2.199707 6.042868 8.660552 3.231063 8.294124 7.206288 1.025850 2.055571 4.730143 2.507869 3.386021 3.888790 4.502883 2.089865 2.530454 3.770730 4.569576 5.490855 0.000000 9.349778 4.676673 8.264407 10.679267 3.172703 10.210712 8.769633 2.765650 4.108924 6.927710 4.955034 5.015640 6.299007 6.348341 2.180333 1.105767 4.866584 7.041102 7.140735 2.592692 0.000000 9.947866 5.797770 8.775311 11.085574 2.578686 11.015144 9.228569 3.380275 4.652091 7.450325 5.792719 5.201305 7.081885 6.600623 2.144543 1.098874 4.728287 7.958015 7.219709 3.600591 1.791866 0.000000 9.685003 4.635428 8.243983 10.790582 3.188745 10.687064 9.250717 2.750197 4.100643 6.918697 4.933156 5.026156 6.283822 6.356034 2.182921 1.105687 4.892548 7.021198 7.160972 2.558931 1.788926 1.792871 0.000000 2.293089 7.109094 2.281118 1.003859 8.257441 3.458373 3.218487 7.650539 6.258611 3.495272 5.892358 5.429155 4.688811 4.031888 8.514522 9.972896 6.073941 4.839293 3.612442 8.207927 10.301375 10.626535 10.260736 0.000000 C8H8FNO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.15270319999985 AuxInfo=1/0/N:16,14,12,13,15,10,11,9,2,8,5,3;4,6,7,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1;2.1,3.1,4.3/rA:24S3FO1OO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;;s1;s1;;s8;s3;s2s9;s9;s10s11;s10s12;s5s8;s15;s12;s13;s14;s8;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0474344 0.1856040 0.1704915 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= 6786 NPrTT= 34812 LenC2= 5724 LenP2D= 18616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.14D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1236.51140224756 -1236.67945903663 -0.168056789075 -1233.74768106434 2.931777972292 -1236.66622496904 -2.918543904704 -1234.85449044753 1.811734521507 -1237.06806716892 -2.213576721382 -1236.69751974944 0.370547419475 -1237.07537412950 -0.377854380054 -1237.04202878186 0.033345347636 -1237.15964843652 -0.117619654660 -1237.20872833854 -0.049079902022 -1237.20119137575 0.007536962796 -1237.20271126192 -0.001519886170 -1237.21644717791 -0.013735915995 -1237.21721648200 -0.000769304093 -1237.21722261098 -0.000006128978 -1237.21738976172 -0.000167150739 -1237.21736634583 0.000023415893 -1237.21738929930 -0.000022953470 -1237.21738740870 0.000001890598 -1237.21739096424 -0.000003555539 -1237.21739097933 -0.000000015094 -1237.21739106778 -0.000000088445 -1237.21739107596 -0.000000008186 -1237.21739107644 -0.000000000477 -1237.21739107655 -0.000000000111 -1237.21739107657 -0.000000000017 -1237.21739108 27 1.232473977297e+03 -5.273712905429e+03 1.624512517233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021812. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.02D-14 1.33D-09 XBig12= 1.08D+04 1.02D+02. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.02D-14 1.33D-09 XBig12= 3.80D+03 1.10D+01. 72 vectors produced by pass 2 Test12= 1.02D-14 1.33D-09 XBig12= 2.49D+01 7.19D-01. 72 vectors produced by pass 3 Test12= 1.02D-14 1.33D-09 XBig12= 3.85D-02 2.54D-02. 65 vectors produced by pass 4 Test12= 1.02D-14 1.33D-09 XBig12= 3.29D-05 4.99D-04. 16 vectors produced by pass 5 Test12= 1.02D-14 1.33D-09 XBig12= 2.44D-09 4.39D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.33D-09 XBig12= 2.88D-13 1.13D-07. 1 vectors produced by pass 7 Test12= 1.02D-14 1.33D-09 XBig12= 2.56D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 373 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.558 -3.444 129.247 12.116 3.669 94.013 1875.580 -84.522 354.754 278.970 -17.077 292.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1040.400S 2017-10-18T07:31:38.000+02:00 -88.29883 -24.32462 -18.81337 -18.80761 -18.80165 -18.79976 -18.78802 -14.09702 -10.05620 -10.03793 -10.01960 -10.00730 -9.95988 -9.95326 -9.95289 -9.93914 -7.88982 -5.91014 -5.90934 -5.90488 -1.15183 -1.00379 -1.00288 -0.96522 -0.92501 -0.91829 -0.90623 -0.82066 -0.73876 -0.73065 -0.69028 -0.62884 -0.62175 -0.59754 -0.56515 -0.54953 -0.50544 -0.48214 -0.47905 -0.46219 -0.45643 -0.45408 -0.43810 -0.43498 -0.43012 -0.41960 -0.40119 -0.39768 -0.38770 -0.38662 -0.37904 -0.36981 -0.35745 -0.35604 -0.33640 -0.29239 -0.28812 -0.28455 -0.27591 -0.27099 -0.26002 -0.25409 -0.24959 -0.23151 -0.19389 -0.10216 -0.09093 -0.07976 -0.04714 -0.03026 -0.01270 0.02008 0.03308 0.05436 0.06571 0.07060 0.09364 0.10260 0.12013 0.12248 0.13584 0.14523 0.14717 0.15760 0.16961 0.18015 0.21408 0.22009 0.22660 0.22919 0.24688 0.26362 0.26684 0.27927 0.29589 0.30593 0.30968 0.32138 0.32381 0.33671 0.34044 0.35576 0.35841 0.36856 0.37504 0.38960 0.39564 0.41614 0.44844 0.45615 0.46150 0.46711 0.48517 0.48557 0.51314 0.53106 0.53945 0.54323 0.56012 0.58838 0.59702 0.61431 0.61806 0.63311 0.64124 0.65447 0.68787 0.70829 0.72079 0.72749 0.73860 0.74853 0.76045 0.77845 0.80212 0.81359 0.82220 0.85030 0.86501 0.87172 0.87533 0.89946 0.93182 0.94500 0.95865 0.97628 1.00343 1.00878 1.01712 1.01951 1.04752 1.08765 1.14859 1.19552 1.22674 1.26091 1.33048 1.33991 1.38240 1.41158 1.52994 1.62424 1.71226 1.89557 4.99905 5.02282 5.07291 7.10167 22.20840 22.36533 22.47187 22.52378 22.56356 22.57559 22.63804 22.71330 31.44052 41.35463 41.36694 41.42147 41.49266 41.52254 52.94093 191.29544 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F O O O O O N C C C C C C C C H H H H H H H H 1.090258 -0.207535 -0.367941 -0.560924 -0.223603 -0.470303 -0.487158 -0.424060 0.317147 0.302348 0.192996 -0.266969 -0.445854 -0.299072 0.236029 -0.788842 0.322562 0.293287 0.273100 0.348527 0.249574 0.276972 0.246342 0.393117 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 16 S F O O O O O N C C C C C C C C 1.090258 -0.207535 -0.367941 -0.167807 -0.223603 -0.470303 -0.487158 -0.075533 0.317147 0.302348 0.192996 0.055593 -0.152567 -0.025971 0.236029 -0.015954 0.00000 -3.62794200e+00 1.01158970e+00 -7.20370013e-01 4.01558044e+02 -3.44406451e+00 1.29246978e+02 1.21163438e+01 3.66857630e+00 9.40126440e+01 -18.8774 -0.0002 0.0012 0.0023 0.3166 3.4287 10.0736 26.3207 30.0089 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.8592 26.2805 29.9107 35.2291 70.9648 81.3144 99.3152 134.8686 140.3064 153.5267 193.2882 253.3419 260.8184 281.1392 287.0534 307.7748 337.6991 362.0612 377.8288 406.4085 442.5736 472.8994 497.1730 523.7482 539.6690 578.0107 621.1578 636.0240 709.4364 720.2681 742.5795 808.0386 830.5741 836.2934 878.0418 918.7628 926.6446 937.1556 983.2985 985.8039 1036.2162 1065.6367 1084.2686 1151.5141 1195.3379 1215.3257 1274.4999 1313.7640 1342.0243 1384.1482 1429.1124 1451.9665 1466.2505 1469.6707 1492.0683 1539.3887 1609.9257 1647.4957 2992.1935 3076.4065 3142.0657 3178.9470 3190.0124 3205.4898 3447.8798 3496.4710 1.0709 10.9024 11.5269 6.3959 4.5812 7.4487 10.6577 5.7524 6.1774 6.2285 5.8582 7.5627 9.8691 7.2713 5.2206 4.8614 1.4731 8.3702 6.0662 7.2812 3.4386 5.1088 6.5406 7.8001 12.6716 3.0612 3.7162 4.7993 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