Gaussian 09 GINC-KIMIK2029 CBGUSER 000220946 EM64L-G09RevD.01 5-Dec-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 313.0712699999999 0 1 AuxInfo=1/0/N:13,11,12,9,10,14,6,8,7,1,5,3,4,2/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.1,12.1,13.1/rA:22ISO1O1N1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;;s2;s2;s1s6;s7;s7;s9;s10;s11s12;s5s8;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16258.inp" -scrdir="/scratch/" chk=000220946.chk nprocshared=4 mem=7GB #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 000220946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 2 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 8 3 4 6 7 14 8 15 16 9 10 14 17 11 18 12 19 13 20 13 21 22 2.1903 1.4531 1.4456 1.7955 1.7309 1.1556 1.5086 1.1148 1.1119 1.3985 1.3986 1.449 1.1314 1.3978 1.0962 1.3976 1.0959 1.3994 1.0896 1.3996 1.0895 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 2 8 8 15 2 2 9 1 1 1 6 6 14 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 6 7 6 7 7 8 15 16 15 16 16 9 10 10 6 14 17 14 17 17 11 18 18 12 19 19 13 20 20 13 21 21 12 22 22 120.7296 106.0088 109.1922 107.3813 109.1157 102.9088 110.8268 110.3946 110.7783 110.8531 110.8978 102.8418 119.8942 119.9266 120.1515 110.6112 106.5459 103.8056 113.2921 111.8322 110.2062 119.9636 120.2115 119.8197 119.9641 120.216 119.8148 119.8473 120.0285 120.1218 119.8478 120.0381 120.1119 120.2068 119.8996 119.8926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 5 5 14 14 8 8 4 4 -1 -2 179.5109 estimate D2E/DX2|estimate D2E/DX2 179.3662 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 3 3 3 4 4 4 7 7 7 3 3 4 4 6 6 2 2 2 15 15 15 16 16 16 2 2 10 10 2 2 9 9 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 15 16 8 15 16 8 15 16 9 10 9 10 9 10 1 14 17 1 14 17 1 14 17 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 25.448 148.6613 -98.0922 -104.8565 18.3568 131.6033 140.0697 -96.717 16.5295 -155.3536 22.7355 -21.4636 156.6255 92.3521 -89.5588 -154.4948 85.9562 -39.3239 82.5568 -36.9922 -162.2723 -31.0233 -150.5723 84.1476 179.6508 0.4837 1.5661 -177.601 -179.6362 -0.4582 -1.552 177.6259 -0.661 179.8914 178.5094 -0.9382 0.633 -179.9006 -178.5483 0.9181 -0.2552 -179.8757 179.1919 -0.4286 0.2692 179.8897 -179.1969 0.4237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 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= 5356 NPrTT= 26637 LenC2= 4987 LenP2D= 16615. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 9.38D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00577 0.01236 0.01807 0.02096 0.02103 0.02106 0.02108 0.02111 0.02113 0.02115 0.02197 0.04210 0.04509 0.06167 0.07178 0.07467 0.08002 0.08590 0.08717 0.09327 0.10342 0.11641 0.12165 0.12972 0.15965 0.15988 0.15996 0.15998 0.16000 0.16650 0.17780 0.19114 0.21987 0.22001 0.22210 0.23481 0.24293 0.24952 0.25030 0.25899 0.31101 0.31762 0.32140 0.32464 0.34110 0.34137 0.34671 0.34864 0.34872 0.38854 0.41570 0.41919 0.45650 0.45748 0.45894 0.46811 0.63860 0.95827 1.30441 RFO step: Lambda=-1.00033851D-07. 1 2 0.00097103 0.00000052 0.00000033 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 D47 D48 4.27055 3.10250 3.08369 3.78315 3.58193 2.25614 2.87064 2.07653 2.07790 2.65330 2.65366 2.75688 2.08962 2.67356 2.06965 2.67322 2.06986 2.67458 2.06881 2.67503 2.06888 2.06966 2.14444 1.81559 1.88452 1.89137 1.88538 1.81578 1.86756 1.82621 1.79721 2.01304 1.96470 1.97204 2.05366 2.05840 2.16992 1.88514 1.89187 1.80605 2.00387 1.93232 1.93282 2.04812 2.10471 2.12991 2.04822 2.10569 2.12870 2.09694 2.08812 2.09809 2.09683 2.08831 2.09800 2.10602 2.08858 2.08849 3.13912 3.13061 0.64565 2.78972 -1.42841 -1.66252 0.48155 2.54660 2.61744 -1.52168 0.54337 -2.72200 0.36931 -0.36798 2.72332 1.63949 -1.55239 -2.80011 1.37020 -0.83412 1.45989 -0.65299 -2.85731 -0.83810 -2.95098 1.12788 3.11377 0.00353 0.02598 -3.08426 -3.11294 -0.00706 -0.02528 3.08060 -0.00743 -3.13948 3.10233 -0.02972 0.00603 3.13683 -3.09935 0.03146 -0.01023 -3.13682 3.12177 -0.00483 0.01095 3.13755 -3.11979 0.00680 0.00001 0.00005 0.00010 -0.00007 0.00011 -0.00010 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00009 0.00003 -0.00056 0.00093 -0.00014 0.00004 0.00002 -0.00002 -0.00011 -0.00011 0.00000 -0.00007 0.00008 -0.00001 0.00009 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00000 0.00007 0.00006 -0.00025 0.00022 0.00009 -0.00001 -0.00019 0.00010 -0.00015 -0.00013 -0.00016 0.00028 0.00019 0.00002 0.00010 -0.00007 -0.00014 -0.00007 -0.00015 0.00017 -0.00001 -0.00015 0.00014 0.00001 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 0.00008 -0.00005 -0.00003 -0.00021 0.00003 0.00081 0.00075 0.00061 0.00071 0.00065 0.00051 0.00074 0.00068 0.00054 -0.00034 -0.00031 -0.00028 -0.00025 -0.00030 -0.00027 -0.00019 -0.00030 -0.00003 -0.00034 -0.00045 -0.00018 -0.00003 -0.00014 0.00013 0.00009 0.00009 0.00008 0.00009 -0.00008 -0.00004 -0.00007 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00010 0.00010 0.00012 -0.00017 0.00008 0.00003 -0.00010 0.00000 0.00005 0.00000 0.00001 0.00009 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00012 -0.00007 -0.00006 -0.00006 -0.00007 0.00015 0.00007 0.00006 0.00002 0.00016 -0.00009 -0.00020 0.00002 -0.00003 0.00001 -0.00002 -0.00006 0.00002 0.00007 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00015 -0.00011 0.00057 0.00082 0.00063 0.00050 0.00076 0.00057 0.00054 0.00079 0.00060 -0.00007 -0.00011 -0.00001 -0.00005 -0.00004 -0.00007 -0.00043 -0.00037 -0.00040 -0.00064 -0.00059 -0.00061 -0.00041 -0.00035 -0.00038 0.00012 -0.00008 0.00016 -0.00004 -0.00015 0.00006 -0.00018 0.00003 -0.00014 -0.00015 0.00006 0.00005 0.00018 0.00018 -0.00003 -0.00004 0.00015 -0.00003 0.00017 -0.00002 -0.00018 0.00001 -0.00017 0.00002 -0.00009 0.00001 0.00015 -0.00073 0.00101 -0.00011 -0.00006 0.00002 0.00003 -0.00011 -0.00010 0.00009 -0.00006 0.00007 -0.00001 0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00013 -0.00001 -0.00006 0.00001 -0.00002 -0.00009 0.00029 0.00015 0.00001 -0.00003 0.00001 -0.00036 -0.00011 -0.00018 0.00029 0.00017 -0.00005 0.00013 0.00000 -0.00012 -0.00010 -0.00016 0.00017 -0.00001 -0.00016 0.00014 0.00003 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00002 0.00008 -0.00004 -0.00003 -0.00006 -0.00008 0.00138 0.00157 0.00124 0.00122 0.00141 0.00108 0.00128 0.00147 0.00114 -0.00041 -0.00042 -0.00029 -0.00030 -0.00033 -0.00035 -0.00061 -0.00067 -0.00043 -0.00098 -0.00104 -0.00080 -0.00043 -0.00049 -0.00025 0.00021 0.00002 0.00024 0.00005 -0.00023 0.00002 -0.00026 0.00000 -0.00017 -0.00017 0.00003 0.00003 0.00020 0.00018 -0.00006 -0.00007 0.00014 -0.00003 0.00014 -0.00003 -0.00015 0.00001 -0.00014 0.00003 4.27046 3.10251 3.08385 3.78242 3.58294 2.25603 2.87058 2.07655 2.07792 2.65320 2.65355 2.75697 2.08956 2.67364 2.06964 2.67330 2.06984 2.67459 2.06881 2.67502 2.06888 2.06967 2.14458 1.81558 1.88447 1.89138 1.88537 1.81568 1.86785 1.82636 1.79721 2.01301 1.96470 1.97168 2.05355 2.05822 2.17021 1.88531 1.89183 1.80617 2.00387 1.93221 1.93271 2.04796 2.10488 2.12990 2.04806 2.10583 2.12873 2.09691 2.08817 2.09806 2.09680 2.08836 2.09798 2.10609 2.08854 2.08846 3.13906 3.13053 0.64703 2.79129 -1.42717 -1.66131 0.48296 2.54768 2.61871 -1.52021 0.54451 -2.72240 0.36889 -0.36827 2.72302 1.63915 -1.55274 -2.80072 1.36953 -0.83455 1.45891 -0.65403 -2.85811 -0.83853 -2.95148 1.12763 3.11398 0.00355 0.02622 -3.08421 -3.11317 -0.00704 -0.02554 3.08059 -0.00760 -3.13964 3.10236 -0.02969 0.00623 3.13702 -3.09941 0.03138 -0.01009 -3.13685 3.12190 -0.00486 0.01080 3.13756 -3.11993 0.00683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000022 0.002968 0.000971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.363899e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 2 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 8 3 4 6 7 14 8 15 16 9 10 14 17 11 18 12 19 13 20 13 21 22 2.2599 1.6418 1.6318 2.002 1.8955 1.1939 1.5191 1.0989 1.0996 1.4041 1.4043 1.4589 1.1058 1.4148 1.0952 1.4146 1.0953 1.4153 1.0948 1.4156 1.0948 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 6 2 2 2 8 8 15 2 2 9 1 1 1 6 6 14 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 6 7 6 7 7 8 15 16 15 16 16 9 10 10 6 14 17 14 17 17 11 18 18 12 19 19 13 20 20 13 21 21 12 22 22 122.8675 104.0257 107.9753 108.3678 108.0245 104.0364 107.0034 104.6342 102.9723 115.3386 112.5687 112.9894 117.6663 117.9378 124.3272 108.0105 108.3963 103.479 114.8135 110.714 110.7422 117.3488 120.5912 122.0347 117.3545 120.6472 121.9654 120.1459 119.6402 120.2116 120.1393 119.6515 120.2063 120.6659 119.6671 119.6615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 5 14 8 4 -1 179.8581 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 3 3 4 4 4 7 7 7 3 3 4 4 6 6 2 2 2 15 15 15 16 16 16 2 2 10 10 2 2 9 9 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 15 16 8 15 16 8 15 16 9 10 9 10 9 10 1 14 17 1 14 17 1 14 17 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 36.9929 159.839 -81.8421 -95.2555 27.5905 145.9095 149.9681 -87.1859 31.1331 -155.9589 21.1598 -21.0838 156.0349 93.9357 -88.9456 -160.4342 78.5066 -47.7917 83.6455 -37.4136 -163.7119 -48.0197 -169.0789 64.6228 178.4061 0.2025 1.4887 -176.715 -178.3584 -0.4046 -1.4487 176.5052 -0.4255 -179.8787 177.7503 -1.7029 0.3454 179.7273 -177.5796 1.8023 -0.586 -179.7268 178.8641 -0.2768 0.6275 179.7683 -178.751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.0712699999999 AuxInfo=1/0/N:13,11,12,9,10,14,6,8,7,1,5,3,4,2/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.1,12.1,13.1/rA:22ISO1O1N1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;;s2;s2;s1s6;s7;s7;s9;s10;s11s12;s5s8;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663140 0.000000 4.749363 1.453074 0.000000 5.565564 1.445617 2.519520 0.000000 3.858809 4.243307 4.342717 4.199622 0.000000 3.065910 1.795531 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.03926 0.95166 1.03801 0.76658 1.01340 0.79162 0.41042 0.74885 0.02583 0.02090 0.02820 0.74089 1.22760 0.97457 1.00655 1.14673 0.41395 1.80059 1.80034 1.80017 0.20808 0.20766 0.20768 0.76274 0.75509 0.75402 0.49817 0.29357 0.30294 1.13252 0.85909 0.95293 1.03281 1.23284 1.19817 0.98428 0.45465 0.45165 0.27685 1.13252 0.85906 0.95575 1.03020 1.23974 0.98007 1.19470 0.45334 0.26811 0.43680 1.16040 0.82959 0.95356 0.74048 0.97743 0.92993 0.82363 0.16604 0.16960 0.19615 1.17420 0.81404 0.71834 0.74990 0.87453 0.93304 0.90966 0.09992 0.17815 0.16922 1.17421 0.81389 0.74644 0.53075 0.86546 0.90928 0.90716 -0.02964 0.10592 0.09162 1.17436 0.81418 0.70911 0.80532 0.85668 0.79427 0.95191 0.09871 0.15016 0.30384 1.17438 0.81403 0.75550 0.53279 0.90660 0.87250 0.83980 0.02689 0.20130 0.12822 1.17437 0.81403 0.75485 0.53299 0.90980 0.84572 0.86423 0.03385 0.11677 0.19990 1.17439 0.81413 0.75798 0.51534 0.90133 0.85829 0.86040 0.02948 0.10868 0.18092 1.17439 0.81413 0.75802 0.51480 0.89991 0.86720 0.85283 0.02117 0.17938 0.12032 1.17442 0.81412 0.76101 0.52772 0.92735 0.84403 0.83704 0.15568 0.08554 0.09037 1.17455 0.81386 0.77977 0.24057 0.89804 0.86151 0.80535 0.13217 0.12651 0.18553 0.49414 0.18050 0.49687 0.18610 0.48182 0.13121 0.50820 0.20616 0.50881 0.20958 0.51594 0.23504 0.51601 0.23557 0.51607 0.23768 -6.6178 -4.5927 3.0036 8.5971 -107.8205 -107.8961 -104.7957 -6.3253 -1.0006 5.1767 -0.9831 -1.0587 2.0418 -6.3253 -1.0006 5.1767 -309.6440 90.8431 5.3937 -59.2884 -3.3685 12.3588 -54.2798 40.0352 1.7819 -12.6441 -4696.2276 -1402.4638 -519.0296 343.5194 -64.2238 355.7222 59.8373 0.9871 102.5515 -952.9211 -790.0036 -298.5072 53.0569 32.7771 125.5494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0712699999999 AuxInfo=1/0/N:13,11,12,9,10,14,6,8,7,1,5,3,4,2/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.1,12.1,13.1/rA:22ISO1O1N1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;;s2;s2;s1s6;s7;s7;s9;s10;s11s12;s5s8;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.888332 0.000000 4.997233 1.641771 0.000000 5.824915 1.631820 2.875085 0.000000 3.995362 4.237100 4.496048 4.059119 0.000000 3.088285 2.001959 2.880347 2.954580 3.569298 0.000000 5.937068 1.895478 2.865132 2.858290 6.040197 3.072683 0.000000 2.259878 2.845008 3.006648 3.699292 2.652735 1.519078 4.308293 0.000000 6.820911 2.834733 4.106028 3.109683 6.674751 3.853426 1.404068 5.246490 0.000000 6.226721 2.838819 3.119012 4.101040 6.915257 3.802323 1.404256 4.849278 2.483358 0.000000 7.859106 4.150205 5.235929 4.502212 8.062045 5.054134 2.407948 6.478517 1.414789 2.847740 0.000000 7.354713 4.152859 4.511005 5.229565 8.260387 5.015876 2.408025 6.164490 2.847853 1.414605 2.459806 0.000000 8.088731 4.665755 5.396092 5.388174 8.757789 5.532538 2.770719 6.863552 2.452751 2.452715 1.415327 1.415562 0.000000 3.052259 3.433522 3.671238 3.672877 1.193898 2.509185 5.165981 1.458878 5.928598 5.929628 7.272592 7.273481 7.851540 0.000000 3.515460 2.515330 3.743773 2.900942 3.556211 1.098851 3.438562 2.223472 3.829658 4.414008 5.044748 5.497619 5.755075 2.723781 0.000000 3.114360 2.491025 3.194654 3.732196 4.579973 1.099575 2.914193 2.190614 3.777745 3.319836 4.758129 4.407260 5.013794 3.456056 1.833125 0.000000 2.737653 2.881397 2.423491 3.981722 3.211090 2.172240 4.323389 1.105781 5.467694 4.613273 6.650210 5.974482 6.858812 2.119847 3.113626 2.576772 0.000000 6.920439 2.935309 4.416823 2.639666 6.282396 3.889848 2.176246 5.257873 1.095212 3.463739 2.201118 3.942118 3.457746 5.692131 3.604723 4.074456 5.633154 0.000000 5.861257 2.943210 2.650128 4.414533 6.724136 3.803403 2.177100 4.543765 3.464145 1.095320 3.942052 2.200319 3.457383 5.695980 4.631615 3.306315 4.082643 4.348665 0.000000 8.664917 5.009863 6.208446 5.093736 8.719782 5.849362 3.405954 7.313443 2.175348 3.942435 1.094769 3.450710 2.181978 8.008448 5.671659 5.613788 7.579108 2.537404 5.036579 0.000000 7.843262 5.013870 5.102800 6.202653 9.042778 5.791523 3.406147 6.816819 3.942563 2.175334 3.450658 1.094806 2.182164 8.010396 6.373954 5.082622 6.507814 5.036657 2.536369 4.353458 0.000000 9.033147 5.760905 6.451007 6.442979 9.840292 6.573695 3.865935 7.913900 3.442210 3.442126 2.176490 2.176642 1.095216 8.927612 6.765886 5.996326 7.904838 4.363941 4.363344 2.508308 2.508385 0.000000 0.7150169 0.1788202 0.1562488 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5356 NPrTT= 26637 LenC2= 4933 LenP2D= 16253. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.10D-03 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -960.913298639683 -960.711932043644 0.201366596039 -961.216828762133 -0.504896718489 -961.276983585536 -0.060154823403 -961.361993288490 -0.085009702954 -961.379397377583 -0.017404089094 -961.380635232981 -0.001237855397 -961.380905931183 -0.000270698202 -961.380948935082 -0.000043003899 -961.380952615944 -0.000003680862 -961.380952919196 -0.000000303252 -961.380952994570 -0.000000075375 -961.380953003208 -0.000000008638 -961.380953004084 -0.000000000876 -961.380953004152 -0.000000000068 -961.380953004161 -0.000000000009 -961.380953004 16 9.514807942034e+02 -4.151638992688e+03 1.289676648018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172674. IVT= 102249 IEndB= 102249 NGot= 939524096 MDV= 845638488 LenX= 845638488 LenY= 845610822 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.60364396e+00 -1.80691152e+00 1.18171227e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003576461 -0.013699533 0.005770051 -0.033247635 -0.078858587 0.076673775 0.034455693 -0.052991168 -0.176634955 0.028407011 0.184487037 0.055196564 0.066003193 0.055060839 0.002271947 0.022584709 -0.036756201 0.056875819 -0.059467144 -0.016340340 0.013376645 0.003797696 -0.006400811 -0.022921248 0.009020959 0.013242724 0.009346557 0.009073950 -0.009294199 -0.011934409 -0.004689295 0.003512523 0.004887748 -0.004016305 -0.005367892 -0.003924012 -0.010818994 -0.003237945 0.003340095 -0.059303962 -0.046588479 -0.005958144 -0.003331273 0.003740555 -0.009800359 -0.001152219 0.004025665 -0.010731472 0.001707396 0.005775924 0.014563493 0.001221861 0.000141018 -0.001008869 0.001033766 0.000789574 -0.000402433 -0.001202564 0.001960851 0.002436373 -0.001058864 -0.002507364 -0.002032695 -0.002594442 -0.000694192 0.000609529 0.184487037 0.040962962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.464334437782 -961.464378342336 -0.000043904554 -961.464372602091 0.000005740244 -961.464378885963 -0.000006283872 -961.464379016598 -0.000000130635 -961.464379082256 -0.000000065658 -961.464379090910 -0.000000008654 -961.464379091253 -0.000000000343 -961.464379091349 -0.000000000095 -961.464379091380 -0.000000000031 -961.464379091375 0.000000000005 -961.464379091 11 9.496679329355e+02 -4.064548363793e+03 1.247722760189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172674. IVT= 102249 IEndB= 102249 NGot= 939524096 MDV= 845638488 LenX= 845638488 LenY= 845610822 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 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 V V V V V V V V V V V V V V V V -88.302609 -18.777544 -18.777494 -14.038939 -10.021583 -9.985880 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105.856848 105.854505 495.383664 9.496679329355D+02 PT1937.700S Tue Dec 5 06:24:56 2017 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 I S O O N C C C C C C C C C H H H H H H H H 0.165272 1.098670 -0.575797 -0.550290 0.053198 -0.620996 -0.115096 -0.658541 -0.251997 -0.246511 -0.200936 -0.202135 -0.217267 -0.017862 0.325356 0.317025 0.386972 0.285640 0.281606 0.249023 0.248418 0.246250 0.00000 -9.98588 -9.97895 -9.97229 -9.95496 -9.95449 -9.94940 -9.94910 -9.94832 -7.89507 -5.91504 -5.91301 -5.91195 -0.97890 -0.89017 -0.85981 -0.82461 -0.78859 -0.73569 -0.72073 -0.68648 -0.64459 -0.62185 -0.59113 -0.56568 -0.51255 -0.51178 -0.46929 -0.45907 -0.44994 -0.43661 -0.42241 -0.42081 -0.41656 -0.39423 -0.38647 -0.36782 -0.35714 -0.34701 -0.32052 -0.31567 -0.30953 -0.27515 -0.27004 -0.26621 -0.26065 -0.25801 -0.25202 -0.25139 -0.24336 -0.13963 -0.09780 -0.08869 -0.08077 -0.03885 -0.03377 -0.02416 -0.01379 0.00542 0.02457 0.02934 0.04057 0.05962 0.08016 0.08469 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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 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.30261 -18.77754 -18.77749 -14.03894 -10.02158 -9.98588 -9.97895 -9.97229 -9.95496 -9.95449 -9.94940 -9.94910 -9.94832 -7.89507 -5.91504 -5.91301 -5.91195 -0.97890 -0.89017 -0.85981 -0.82461 -0.78859 -0.73569 -0.72073 -0.68648 -0.64459 -0.62185 -0.59113 -0.56568 -0.51255 -0.51178 -0.46929 -0.45907 -0.44994 -0.43661 -0.42241 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10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.04066 0.95219 1.00449 0.78311 1.01736 0.75905 0.46221 0.76564 0.02533 0.02070 0.02798 0.74104 1.22736 0.97790 1.00532 1.13310 0.62204 1.79786 1.79666 1.79677 0.20972 0.20872 0.20881 0.70428 0.70001 0.70014 0.54758 0.35518 0.37688 1.13287 0.85892 0.97772 1.02159 1.22934 1.16099 0.86708 0.50372 0.48494 0.30980 1.13288 0.85889 0.98138 1.01987 1.23447 0.85102 1.16812 0.49559 0.29649 0.47703 1.16050 0.82953 0.96175 0.76652 0.91984 0.94880 0.81721 0.18268 0.17493 0.21177 1.17445 0.81402 0.73054 0.75314 0.83410 0.88928 0.87945 0.08639 0.19909 0.17024 1.17447 0.81391 0.75009 0.57472 0.78481 0.89281 0.88820 -0.00300 0.08480 0.07847 1.17442 0.81418 0.71650 0.77539 0.83937 0.78625 0.95559 0.09261 0.15686 0.27373 1.17440 0.81407 0.75652 0.54394 0.90407 0.87044 0.83618 0.04021 0.19283 0.13004 1.17439 0.81407 0.75589 0.54476 0.90361 0.84357 0.86428 0.03578 0.13092 0.19679 1.17443 0.81415 0.75902 0.52410 0.89341 0.85262 0.85298 0.02387 0.12004 0.18569 1.17443 0.81415 0.75898 0.52377 0.89363 0.85936 0.84599 0.02570 0.18057 0.12388 1.17445 0.81416 0.76036 0.53016 0.92814 0.83601 0.83039 0.15329 0.08879 0.09784 1.17461 0.81392 0.78488 0.27006 0.86636 0.86612 0.79010 0.14411 0.10194 0.19152 0.50187 0.19026 0.50403 0.19615 0.49133 0.13186 0.50602 0.20146 0.50631 0.20274 0.51328 0.23974 0.51332 0.24030 0.51382 0.24352 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 I S O O N C C C C C C C C C H H H H H H H H 0.141291 0.890636 -0.546969 -0.515745 0.026470 -0.530704 -0.039270 -0.584898 -0.262720 -0.264072 -0.200325 -0.200476 -0.213583 -0.003618 0.307867 0.299814 0.376807 0.292525 0.290948 0.246984 0.246376 0.242661 0.00000 -2.56046074e+00 -1.93326007e+00 1.27743953e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5080 -4.9139 3.2469 8.7774 -104.7372 -108.7213 -106.3879 -8.2284 -0.9203 5.2579 1.8783 -2.1058 0.2276 -8.2284 -0.9203 5.2579 -331.6476 86.5232 6.6077 -70.5725 -12.4315 11.7503 -63.7446 40.3993 1.6794 -15.4708 -5187.8829 -1433.0954 -562.9690 354.5247 -88.2910 392.3827 62.9954 -19.5288 100.2195 -1061.6384 -897.9338 -309.8656 52.4622 28.4380 142.7649 0 -961.4643791 3.632E-9 4.648E-5 1.3964443,-1.5656317,0.1691875,-6.1176058,-0.6842219,3.9090842 C01 [X(C9H8I1N1O2S1)] -2.5604607 -1.9332601 1.2774395 @ 0.000018289 0.000007232 0.000000683 0.000127341 -0.000095848 0.000029557 -0.000006537 -0.000030928 -0.000043441 0.000010231 0.000093844 0.000039493 -0.000070993 -0.000064382 -0.000010226 0.000007450 0.000083299 -0.000133273 -0.000169765 -0.000038834 0.000045195 -0.000045093 -0.000058622 0.000026958 0.000047524 0.000015916 -0.000027916 0.000048710 0.000021357 -0.000023471 -0.000012413 -0.000006705 0.000016630 -0.000014029 -0.000018116 0.000013543 0.000004363 0.000002562 -0.000009263 0.000094802 0.000100425 -0.000005413 -0.000015451 -0.000013093 0.000014173 -0.000006062 0.000001914 0.000027593 -0.000003963 0.000028233 0.000015909 -0.000008097 -0.000000555 0.000003389 -0.000004645 -0.000007516 0.000003576 -0.000001749 -0.000006294 0.000001791 0.000000791 -0.000007635 0.000008752 -0.000000704 -0.000006256 0.000005760 313.0712699999999 AuxInfo=1/0/N:13,11,12,9,10,14,6,8,7,1,5,3,4,2/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.1,12.1,13.1/rA:22ISO1O1N1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;;s2;s2;s1s6;s7;s7;s9;s10;s11s12;s5s8;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000220946 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8INO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.0712699999999 0 1 AuxInfo=1/0/N:13,11,12,9,10,14,6,8,7,1,5,3,4,2/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.1,12.1,13.1/rA:22ISO1O1N1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;;s2;s2;s1s6;s7;s7;s9;s10;s11s12;s5s8;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27294.inp" -scrdir="/scratch/" chk=000220946-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000075 0.086100 0.024281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.768751e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.6932988275 165 375 165 54 54 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 22 22 22 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 0 313.0712699999999 AuxInfo=1/0/N:13,11,12,9,10,14,6,8,7,1,5,3,4,2/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.1,12.1,13.1/rA:22ISO1O1N1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;;s2;s2;s1s6;s7;s7;s9;s10;s11s12;s5s8;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.888332 0.000000 4.997232 1.641771 0.000000 5.824915 1.631821 2.875084 0.000000 3.995362 4.237099 4.496047 4.059118 0.000000 3.088285 2.001959 2.880347 2.954580 3.569297 0.000000 5.937068 1.895479 2.865133 2.858290 6.040197 3.072683 0.000000 2.259878 2.845007 3.006648 3.699291 2.652735 1.519078 4.308293 0.000000 6.820911 2.834734 4.106028 3.109683 6.674751 3.853426 1.404067 5.246491 0.000000 6.226721 2.838819 3.119011 4.101040 6.915256 3.802323 1.404256 4.849277 2.483358 0.000000 7.859106 4.150205 5.235928 4.502212 8.062045 5.054134 2.407947 6.478516 1.414788 2.847741 0.000000 7.354713 4.152860 4.511005 5.229565 8.260387 5.015876 2.408025 6.164490 2.847852 1.414605 2.459806 0.000000 8.088731 4.665755 5.396092 5.388174 8.757788 5.532538 2.770719 6.863551 2.452751 2.452716 1.415327 1.415562 0.000000 3.052260 3.433521 3.671238 3.672877 1.193897 2.509185 5.165982 1.458878 5.928598 5.929628 7.272591 7.273481 7.851540 0.000000 3.515460 2.515330 3.743773 2.900943 3.556211 1.098850 3.438563 2.223472 3.829659 4.414008 5.044748 5.497619 5.755075 2.723781 0.000000 3.114360 2.491025 3.194654 3.732197 4.579973 1.099576 2.914193 2.190614 3.777745 3.319836 4.758129 4.407260 5.013793 3.456057 1.833125 0.000000 2.737653 2.881397 2.423491 3.981722 3.211089 2.172241 4.323389 1.105781 5.467694 4.613272 6.650210 5.974482 6.858812 2.119847 3.113627 2.576773 0.000000 6.920439 2.935309 4.416822 2.639666 6.282395 3.889847 2.176245 5.257873 1.095212 3.463740 2.201118 3.942118 3.457747 5.692131 3.604723 4.074456 5.633154 0.000000 5.861257 2.943210 2.650128 4.414534 6.724136 3.803404 2.177101 4.543765 3.464145 1.095320 3.942052 2.200319 3.457382 5.695980 4.631616 3.306316 4.082644 4.348665 0.000000 8.664917 5.009863 6.208446 5.093737 8.719782 5.849361 3.405953 7.313443 2.175347 3.942436 1.094769 3.450710 2.181978 8.008448 5.671658 5.613787 7.579108 2.537404 5.036579 0.000000 7.843262 5.013870 5.102801 6.202654 9.042778 5.791523 3.406147 6.816819 3.942563 2.175335 3.450658 1.094807 2.182164 8.010397 6.373954 5.082622 6.507815 5.036657 2.536370 4.353458 0.000000 9.033147 5.760905 6.451006 6.442979 9.840292 6.573694 3.865934 7.913900 3.442210 3.442127 2.176491 2.176641 1.095216 8.927611 6.765886 5.996326 7.904837 4.363941 4.363344 2.508308 2.508385 0.000000 C9H8INO2S 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 0 313.0712699999999 AuxInfo=1/0/N:13,11,12,9,10,14,6,8,7,1,5,3,4,2/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.1,12.1,13.1/rA:22ISO1O1N1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;;s2;s2;s1s6;s7;s7;s9;s10;s11s12;s5s8;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7150169 0.1788202 0.1562488 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= 5356 NPrTT= 26637 LenC2= 4933 LenP2D= 16253. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.10D-03 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -960.949803647627 -959.945679505449 1.004124142178 -960.785628078180 -0.839948572731 -960.253643416969 0.531984661211 -961.447646182918 -1.194002765949 -961.417209441393 0.030436741525 -961.440983974024 -0.023774532631 -961.461901188681 -0.020917214656 -961.464213215197 -0.002312026516 -961.464330350580 -0.000117135384 -961.464334694311 -0.000004343731 -961.464335846444 -0.000001152133 -961.464335878858 -0.000000032413 -961.464335888413 -0.000000009555 -961.464335889095 -0.000000000682 -961.464335889312 -0.000000000217 -961.464335889326 -0.000000000014 -961.464335889349 -0.000000000023 -961.464335889361 -0.000000000012 -961.464335889 19 9.496682572846e+02 -4.064548885683e+03 1.247722993682e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=96172942. IVT= 102517 IEndB= 102517 NGot= 939524096 MDV= 845638220 LenX= 845638220 LenY= 845610554 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523707 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=96077259. 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.69D-15 1.45D-09 XBig12= 4.18D+02 9.21D+00. AX will form 69 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 2.22D+02 2.64D+00. 66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 1.67D+00 1.72D-01. 66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 1.61D-03 7.73D-03. 58 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 3.50D-07 5.37D-05. 9 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 3.45D-11 9.25D-07. 3 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 6.59D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 337 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.057 -5.185 155.672 -9.044 -12.806 111.037 343.419 21.286 364.854 -28.356 -56.632 271.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1028.099S Tue Dec 5 06:29:29 2017 -88.30260 -18.77754 -18.77748 -14.03894 -10.02158 -9.98588 -9.97895 -9.97229 -9.95496 -9.95449 -9.94940 -9.94909 -9.94831 -7.89506 -5.91503 -5.91300 -5.91194 -0.97889 -0.89017 -0.85981 -0.82458 -0.78858 -0.73570 -0.72074 -0.68648 -0.64458 -0.62185 -0.59113 -0.56568 -0.51253 -0.51176 -0.46929 -0.45907 -0.44994 -0.43661 -0.42241 -0.42082 -0.41657 -0.39423 -0.38647 -0.36782 -0.35715 -0.34702 -0.32052 -0.31566 -0.30953 -0.27515 -0.27005 -0.26621 -0.26065 -0.25802 -0.25202 -0.25138 -0.24336 -0.13963 -0.09780 -0.08869 -0.08078 -0.03885 -0.03377 -0.02415 -0.01379 0.00543 0.02455 0.02930 0.04057 0.05962 0.08015 0.08470 0.08911 0.10225 0.11111 0.12296 0.13099 0.13349 0.15611 0.17308 0.18586 0.19458 0.20157 0.22561 0.22895 0.24126 0.24814 0.26160 0.28585 0.29698 0.30027 0.30693 0.31192 0.31842 0.32828 0.33269 0.34014 0.35196 0.36651 0.37268 0.37512 0.38979 0.40665 0.41541 0.43472 0.44361 0.44770 0.45718 0.47468 0.50361 0.55354 0.55791 0.56390 0.56915 0.58130 0.58846 0.61323 0.61962 0.62481 0.67617 0.69089 0.69756 0.72120 0.73739 0.75136 0.77850 0.78258 0.79292 0.83097 0.84036 0.85587 0.89104 0.90573 0.92770 0.94552 0.95375 0.98227 1.01065 1.02578 1.07786 1.09863 1.13683 1.16136 1.17634 1.21726 1.28419 1.30607 1.38113 1.43641 1.48855 5.05740 5.12084 5.15356 7.36467 12.35745 22.24240 22.37256 22.48920 22.51425 22.53631 22.58280 22.59520 22.63147 22.73003 31.46220 41.40896 41.42316 191.61242 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 I S O O N C C C C C C C C C H H H H H H H H 0.141336 0.890803 -0.546985 -0.515764 0.026470 -0.530816 -0.038874 -0.584951 -0.262991 -0.264313 -0.200288 -0.200431 -0.213581 -0.003601 0.307895 0.299834 0.376806 0.292525 0.290935 0.246961 0.246363 0.242667 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 I S O O N C C C C C C C C C 0.141336 0.890803 -0.546985 -0.515764 0.026470 0.076913 -0.038874 -0.208145 0.029534 0.026622 0.046673 0.045932 0.029086 -0.003601 0.00000 1.65102064e+00 -2.95124916e+00 -7.00436035e-01 2.14057489e+02 -5.18537881e+00 1.55671542e+02 -9.04418515e+00 -1.28056246e+01 1.11037063e+02 -19.7909 -0.0019 -0.0015 0.0009 3.3372 6.5384 20.3892 26.2740 38.1653 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 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 17.3273 26.0979 38.0971 62.0925 102.5644 126.5692 142.1041 153.8525 190.0422 232.7266 241.6940 243.9021 334.9718 342.5251 379.0104 404.0731 450.6063 461.1430 531.0948 555.9437 600.7158 636.8591 658.6896 690.8919 761.4977 785.9718 807.4523 853.4356 900.8997 936.7728 974.1067 978.3949 985.4559 1007.7164 1008.4546 1043.3325 1067.2282 1076.6018 1096.4853 1150.4713 1174.7923 1177.3201 1210.0605 1301.2106 1338.7027 1382.8419 1409.4877 1435.5269 1450.8786 1574.8723 1602.8213 2192.2384 3042.7603 3071.2029 3139.3851 3146.7325 3154.2511 3164.1024 3174.4802 3175.4923 8.4637 5.2382 6.6279 6.0063 11.6564 11.3586 7.2380 7.6825 7.4035 7.1612 4.0935 5.3321 6.8275 8.2561 12.5404 2.8333 7.9093 4.9895 5.6452 4.8464 6.4821 5.2576 6.6654 2.4593 1.4239 6.8622 2.8819 1.2430 4.9489 1.3526 3.4345 4.6037 1.3940 3.7767 1.3922 2.1447 1.5601 1.5583 1.8243 1.2090 1.0594 1.1251 1.1629 1.3085 1.3484 8.1281 1.1064 2.2334 2.0156 5.7641 6.8783 12.5425 1.0833 1.0558 1.0860 1.0884 1.0928 1.0970 1.1130 1.1017 0.0015 0.0021 0.0057 0.0136 0.0722 0.1072 0.0861 0.1071 0.1575 0.2285 0.1409 0.1869 0.4514 0.5707 1.0614 0.2726 0.9462 0.6251 0.9382 0.8825 1.3782 1.2564 1.7039 0.6917 0.4865 2.4976 1.1070 0.5334 2.3665 0.6994 1.9201 2.5965 0.7976 2.2596 0.8342 1.3755 1.0469 1.0642 1.2922 0.9428 0.8614 0.9188 1.0033 1.3053 1.4238 9.1577 1.2951 2.7117 2.4999 8.4232 10.4113 35.5148 5.9092 5.8677 6.3059 6.3500 6.4060 6.4710 6.6082 6.5455 0.4505 0.4105 0.1212 4.8535 0.9472 1.6543 0.5923 11.6202 1.1290 2.1883 4.2296 5.6585 18.3001 28.0063 31.4208 0.0080 44.7275 20.5418 55.7939 16.4335 0.0056 33.9559 4.4794 30.6150 79.2417 58.3846 14.7503 0.8608 27.7365 1.6643 42.7260 16.9815 0.0247 0.7784 0.7827 28.4430 12.6944 3.9409 21.3081 3.5178 0.2329 7.3404 1.4746 3.8119 1.5313 6.2249 10.2230 16.6899 15.0737 3.9067 0.5592 0.6402 16.2020 6.0976 1.1447 7.5203 0.2140 4.4303 0.3773 27.0148 53 16 8 8 7 6 6 6 6 6 6 6 6 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