Gaussian 09 GINC-KIMIK2068 CBGUSER 000135923 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.4775999999999 0 1 AuxInfo=1/0/N:13,18,14,17,10,16,11,15,9,12,3,2,1,7,8,4,5,6/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1/rA:23ClClClO1OON2NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s5s6;s7;s9;s8s9;s4s10;s10;s11;s1s7s14;s2s12;s3s13;s16s17;s13;s14;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26358.inp" -scrdir="/scratch/" chk=000135923.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 14 14 16 17 18 15 16 17 12 8 22 8 23 9 15 11 10 11 12 13 14 16 17 19 15 20 18 18 21 1.7034 1.7212 1.7263 1.2264 1.3786 0.972 1.3786 0.9722 1.3776 1.3014 1.3586 1.3404 1.455 1.5016 1.4496 1.3373 1.4939 1.3405 1.0712 1.4632 1.0744 1.3403 1.4453 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 5 5 6 7 7 10 9 9 12 8 8 9 4 4 10 10 10 17 11 11 15 1 1 7 2 2 12 3 3 13 16 16 17 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 22 23 15 6 11 11 10 11 11 12 13 13 9 14 14 10 16 16 17 19 19 15 20 20 7 14 14 12 18 18 13 18 18 17 21 21 101.7352 101.7344 104.7207 118.8535 120.5502 120.5719 123.6325 108.7413 127.6262 118.366 122.4046 119.2294 123.8388 126.9932 109.1679 122.7485 121.7181 115.5334 120.8973 124.7657 114.3358 102.0757 130.1448 127.7795 120.3749 124.3307 115.2944 117.6289 121.4573 120.9138 120.6087 118.0297 121.3617 122.0644 120.3012 117.6344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 22 22 23 23 15 15 9 9 5 5 6 6 7 7 11 11 7 7 10 10 9 9 13 13 9 9 12 12 8 8 9 9 4 4 10 10 10 10 19 19 11 11 20 20 2 2 12 12 3 3 13 13 5 5 6 6 7 7 7 7 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 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 8 9 9 15 15 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 6 11 5 11 10 11 1 14 9 14 9 14 12 13 12 13 8 14 8 14 4 16 4 16 17 19 17 19 15 20 15 20 2 18 2 18 3 18 3 18 1 7 1 7 17 21 17 21 16 21 16 21 -8.9848 172.8018 -65.8342 112.3788 -179.9609 -0.0077 179.94 0.0021 -89.9527 90.0036 91.8648 -88.1789 -0.0338 179.9612 -179.9779 0.0171 179.9742 0.0111 -0.075 179.9619 -0.0361 179.8863 179.9688 -0.1088 -179.8899 -0.3161 0.105 179.6788 -179.9706 0.0307 -0.009 179.9923 0.0208 179.9726 -179.9025 0.0493 179.9522 -0.0353 0.3365 -179.6511 -179.9305 0.0046 0.0683 -179.9966 179.9689 -0.0277 0.0189 -179.9777 179.983 -0.0203 -0.0291 179.9675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42585 LenC2= 7218 LenP2D= 23231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.18D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00423 0.00921 0.01398 0.01546 0.01746 0.01756 0.01767 0.01814 0.01959 0.02057 0.02124 0.02203 0.02248 0.02274 0.02462 0.02660 0.03998 0.04399 0.05167 0.05816 0.15209 0.15810 0.15962 0.17009 0.17399 0.19761 0.19968 0.20872 0.22664 0.24001 0.24537 0.24625 0.24924 0.24942 0.25069 0.25192 0.26231 0.28260 0.29090 0.30042 0.31825 0.33205 0.33632 0.35060 0.35324 0.36340 0.36717 0.36977 0.37408 0.38494 0.40184 0.43605 0.48999 0.52073 0.52634 0.54213 0.54364 0.55398 0.56741 0.57872 0.61945 0.65175 0.91367 RFO step: Lambda=-1.26480376D-07. 1 2 0.00121320 0.00000080 0.00000068 0.00000025 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.36807 3.39614 3.42407 2.38944 2.84199 1.88507 2.75249 1.90690 2.67360 2.51984 2.69585 2.66068 2.84278 2.87159 2.72378 2.62198 2.82241 2.60955 2.06312 2.76426 2.05365 2.59960 2.72918 2.06631 1.79901 1.86680 1.82868 1.88192 1.86729 1.95087 2.13912 1.89865 2.24026 2.09732 2.10561 2.07932 2.19985 2.21636 1.86687 2.14989 2.11865 2.01110 2.09221 2.08462 2.10051 1.81292 2.25924 2.21047 2.12797 2.13927 2.01589 2.03829 2.09960 2.14394 2.08627 2.03586 2.16003 2.06752 2.12175 2.09388 -1.48954 2.69264 -1.00015 1.04746 -2.98642 0.05454 3.09211 -0.03826 -1.02084 2.13825 -3.07724 0.08186 -0.35810 2.73636 2.90508 -0.28365 3.10238 -0.05383 -0.14740 2.97958 -0.30542 2.92564 2.88260 -0.16952 -2.99214 0.03394 0.10280 3.12888 -3.12715 0.04900 0.02923 -3.07780 0.18451 -2.90096 -3.04480 0.15292 3.08700 -0.00440 0.06198 -3.02942 -3.12544 0.00485 -0.01711 3.11318 3.13717 0.00347 -0.06245 3.08703 -3.11127 0.02256 -0.01854 3.11529 -0.00004 -0.00001 -0.00002 -0.00002 0.00006 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00003 -0.00007 0.00007 -0.00002 -0.00001 -0.00007 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00004 -0.00009 0.00010 -0.00001 -0.00002 0.00004 -0.00001 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00009 -0.00015 -0.00005 -0.00009 -0.00008 0.00007 -0.00011 -0.00002 -0.00013 0.00004 -0.00019 0.00018 0.00003 -0.00002 -0.00021 0.00001 0.00003 0.00000 0.00015 -0.00001 -0.00002 0.00006 -0.00001 0.00017 -0.00023 0.00006 0.00002 -0.00013 -0.00038 -0.00008 -0.00007 0.00012 -0.00007 0.00026 -0.00019 -0.00021 0.00020 0.00001 -0.00013 0.00000 0.00012 0.00005 0.00017 -0.00025 0.00003 -0.00005 0.00003 0.00002 0.00003 -0.00004 0.00001 0.00010 -0.00013 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00016 0.00035 0.00206 0.00169 0.00053 0.00021 0.00004 -0.00029 -0.00057 -0.00056 -0.00030 -0.00029 0.00037 0.00035 0.00077 0.00075 -0.00007 -0.00007 -0.00042 -0.00043 -0.00115 -0.00107 -0.00113 -0.00106 0.00028 -0.00001 0.00026 -0.00003 -0.00010 -0.00058 -0.00009 -0.00057 0.00088 0.00134 0.00080 0.00126 0.00044 0.00045 0.00070 0.00071 -0.00008 0.00024 0.00038 0.00070 -0.00013 -0.00010 -0.00061 -0.00058 -0.00029 -0.00031 -0.00030 -0.00032 0.00004 0.00003 0.00005 0.00001 0.00011 0.00009 0.00016 0.00003 0.00005 -0.00003 0.00012 -0.00003 0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00003 0.00010 0.00000 -0.00022 -0.00003 0.00007 -0.00002 0.00000 0.00008 -0.00015 0.00016 0.00001 -0.00011 0.00015 -0.00004 -0.00004 0.00006 -0.00003 -0.00002 -0.00008 0.00010 0.00005 -0.00004 0.00000 0.00007 -0.00005 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00060 -0.00055 0.00068 0.00054 -0.00015 0.00032 -0.00019 -0.00016 -0.00049 -0.00018 -0.00024 0.00007 0.00046 0.00081 -0.00010 0.00025 -0.00012 -0.00038 0.00038 0.00012 -0.00021 -0.00012 -0.00056 -0.00047 0.00002 0.00000 0.00036 0.00034 0.00000 -0.00024 0.00027 0.00002 0.00031 0.00040 0.00021 0.00030 -0.00013 -0.00006 -0.00010 -0.00003 -0.00005 -0.00008 0.00019 0.00015 0.00007 -0.00001 -0.00003 -0.00011 -0.00005 0.00003 -0.00011 -0.00003 -0.00012 -0.00006 -0.00010 -0.00004 0.00003 0.00000 0.00023 -0.00007 0.00003 -0.00016 0.00015 -0.00023 0.00022 0.00004 -0.00004 -0.00023 0.00002 0.00003 0.00001 0.00017 -0.00001 0.00002 0.00006 0.00000 0.00020 -0.00013 0.00006 -0.00020 -0.00016 -0.00031 -0.00011 -0.00008 0.00020 -0.00022 0.00042 -0.00018 -0.00032 0.00035 -0.00003 -0.00017 0.00006 0.00009 0.00003 0.00009 -0.00015 0.00008 -0.00009 0.00003 0.00009 -0.00002 -0.00007 0.00003 0.00012 -0.00018 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00076 -0.00020 0.00274 0.00224 0.00038 0.00053 -0.00016 -0.00044 -0.00106 -0.00074 -0.00054 -0.00022 0.00084 0.00116 0.00068 0.00100 -0.00018 -0.00045 -0.00004 -0.00031 -0.00136 -0.00119 -0.00170 -0.00153 0.00030 0.00000 0.00062 0.00031 -0.00010 -0.00082 0.00018 -0.00055 0.00119 0.00174 0.00101 0.00157 0.00031 0.00039 0.00060 0.00068 -0.00013 0.00016 0.00057 0.00086 -0.00006 -0.00011 -0.00063 -0.00069 -0.00033 -0.00028 -0.00041 -0.00035 3.36796 3.39608 3.42397 2.38940 2.84201 1.88507 2.75272 1.90683 2.67363 2.51968 2.69600 2.66045 2.84300 2.87163 2.72374 2.62175 2.82244 2.60957 2.06313 2.76443 2.05364 2.59962 2.72924 2.06630 1.79921 1.86667 1.82875 1.88172 1.86713 1.95056 2.13901 1.89858 2.24045 2.09710 2.10602 2.07913 2.19953 2.21671 1.86684 2.14972 2.11871 2.01119 2.09224 2.08472 2.10035 1.81300 2.25915 2.21050 2.12806 2.13925 2.01582 2.03831 2.09972 2.14376 2.08624 2.03589 2.16004 2.06752 2.12177 2.09386 -1.49030 2.69244 -0.99742 1.04970 -2.98604 0.05507 3.09195 -0.03870 -1.02190 2.13751 -3.07778 0.08163 -0.35726 2.73752 2.90576 -0.28265 3.10220 -0.05428 -0.14744 2.97927 -0.30678 2.92445 2.88090 -0.17105 -2.99184 0.03394 0.10342 3.12919 -3.12725 0.04818 0.02941 -3.07835 0.18570 -2.89921 -3.04379 0.15448 3.08731 -0.00401 0.06259 -3.02874 -3.12556 0.00501 -0.01654 3.11404 3.13711 0.00336 -0.06309 3.08634 -3.11160 0.02228 -0.01894 3.11494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000023 0.005812 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.464965e-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 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 14 14 16 17 18 15 16 17 12 8 22 8 23 9 15 11 10 11 12 13 14 16 17 19 15 20 18 18 21 1.7823 1.7972 1.8119 1.2644 1.5039 0.9975 1.4566 1.0091 1.4148 1.3334 1.4266 1.408 1.5043 1.5196 1.4414 1.3875 1.4936 1.3809 1.0918 1.4628 1.0867 1.3756 1.4442 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 8 8 9 5 5 6 7 7 10 9 9 12 8 8 9 4 4 10 10 10 17 11 11 15 1 1 7 2 2 12 3 3 13 16 16 17 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 22 23 15 6 11 11 10 11 11 12 13 13 9 14 14 10 16 16 17 19 19 15 20 20 7 14 14 12 18 18 13 18 18 17 21 21 103.0758 106.9597 104.7759 107.8261 106.9876 111.7766 122.5624 108.7847 128.3574 120.1674 120.6423 119.1361 126.0421 126.988 106.964 123.1794 121.3895 115.2277 119.8749 119.4402 120.3502 103.8728 129.4449 126.6504 121.9237 122.5713 115.5017 116.7852 120.2979 122.8385 119.5347 116.6461 123.7607 118.4603 121.5676 119.9706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 22 22 23 23 15 15 9 9 5 5 6 6 7 7 11 11 7 7 10 10 9 9 13 13 9 9 12 12 8 8 9 9 4 4 10 10 10 10 19 19 11 11 20 20 2 2 12 12 3 3 13 5 5 6 6 7 7 7 7 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 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 8 8 9 9 15 15 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 6 11 5 11 10 11 1 14 9 14 9 14 12 13 12 13 8 14 8 14 4 16 4 16 17 19 17 19 15 20 15 20 2 18 2 18 3 18 3 18 1 7 1 7 17 21 17 21 16 21 16 -85.3442 154.277 -57.3045 60.0148 -171.1093 3.1251 177.1647 -2.1922 -58.4898 122.5128 -176.3126 4.69 -20.5176 156.7817 166.4489 -16.2518 177.7531 -3.0842 -8.4454 170.7173 -17.4995 167.6268 165.1607 -9.713 -171.4368 1.9446 5.8901 179.2715 -179.1727 2.8074 1.6749 -176.345 10.5716 -166.2126 -174.4543 8.7616 176.8718 -0.2523 3.5514 -173.5727 -179.0743 0.2779 -0.9802 178.3721 179.7468 0.1991 -3.5783 176.874 -178.2626 1.2926 -1.062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.4775999999999 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7.370825 5.118832 5.350824 1.503915 1.456554 3.748136 0.000000 3.904625 5.327719 5.233083 2.943750 3.047627 3.837605 1.414806 2.612195 0.000000 5.166785 4.190783 4.115175 2.451724 3.300253 4.642959 2.475544 3.222113 1.407970 0.000000 3.963098 6.757982 5.632903 4.401825 2.355961 2.387140 2.373904 1.426582 1.504337 2.621869 0.000000 5.639871 2.807081 4.686087 1.264437 4.581615 6.104625 2.969241 4.700551 2.538076 1.519578 3.971479 0.000000 6.315716 4.664961 2.767114 3.710574 3.093799 4.496770 3.756487 3.066941 2.475595 1.441361 3.095671 2.553322 0.000000 2.850166 7.601423 6.950173 4.984798 3.507790 2.814147 2.365874 2.518340 2.325116 3.690101 1.387492 4.830535 4.385745 0.000000 1.782309 6.882659 7.302567 4.134319 4.415928 4.227047 1.333441 3.645983 2.177622 3.522404 2.244578 4.263801 4.596986 1.462783 0.000000 7.050274 1.797158 4.059921 2.407651 5.438645 7.100251 4.396633 5.648079 3.836789 2.544502 5.165325 1.493557 2.867934 6.155195 5.677889 0.000000 7.510765 4.096863 1.811942 4.125545 4.216203 5.759138 4.873294 4.364940 3.724815 2.442808 4.475450 2.874925 1.380914 5.748866 5.849166 2.423168 0.000000 7.864891 2.759833 2.777787 3.650117 5.304488 6.977316 5.171862 5.536803 4.302251 2.901880 5.381712 2.520207 2.491850 6.544696 6.342060 1.375649 1.444220 0.000000 6.374990 5.752444 2.897072 4.621068 2.600943 3.656333 4.073466 2.326557 2.708397 2.194621 2.758674 3.546273 1.091755 4.084062 4.626679 3.956068 2.149977 3.472529 0.000000 3.135034 8.685619 7.722929 6.058311 4.023099 2.679392 3.393950 2.951941 3.394029 4.729650 2.241010 5.912961 5.291838 1.086744 2.284424 7.220482 6.664127 7.548612 4.836099 0.000000 8.919111 2.921296 2.882698 4.551789 6.232629 7.932605 6.241422 6.512227 5.392757 3.994126 6.442910 3.519080 3.463416 7.621332 7.421375 2.159382 2.204351 1.093444 4.348286 8.613813 0.000000 7.009481 7.390978 4.490188 5.818825 0.997538 2.716784 5.096664 1.983849 3.783321 3.775501 3.130689 5.055253 3.176817 4.336333 5.296826 5.681592 4.091265 5.305139 2.532674 4.786412 6.124611 0.000000 5.373406 9.063782 7.021540 6.689133 2.525535 1.009087 4.712627 1.999320 4.000499 4.943339 2.570531 6.307360 5.017893 2.723114 4.105597 7.422770 6.317470 7.439790 4.314239 2.472091 8.432143 3.058649 0.000000 0.3716101 0.2022863 0.1388643 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= 202 202 202 202 202 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42585 LenC2= 7152 LenP2D= 22798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.69D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2096.98293499067 -2096.40144898977 0.581486000899 -2096.92448588275 -0.523036892975 -2092.42174846218 4.502737420567 -2097.26438769785 -4.842639235667 -2097.52915682553 -0.264769127679 -2097.91751572780 -0.388358902269 -2097.62201395028 0.295501777519 -2097.82212093919 -0.200106988912 -2097.91168065001 -0.089559710825 -2097.99869298774 -0.087012337727 -2097.95629863789 0.042394349853 -2097.98489274484 -0.028594106954 -2097.99671594887 -0.011823204031 -2098.00437880568 -0.007662856802 -2098.00451187180 -0.000133066128 -2098.00452291577 -0.000011043963 -2098.00452426696 -0.000001351189 -2098.00467323154 -0.000148964585 -2098.00461396691 0.000059264635 -2098.00467185371 -0.000057886798 -2098.00467318655 -0.000001332845 -2098.00467376754 -0.000000580985 -2098.00467384192 -0.000000074385 -2098.00467384649 -0.000000004568 -2098.00467384715 -0.000000000661 -2098.00467384725 -0.000000000095 -2098.00467384730 -0.000000000050 -2098.00467384732 -0.000000000021 -2098.00467385 29 2.093079508853e+03 -8.217749413971e+03 2.397551874725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 402653184 MDV= 137868118 LenX= 137868118 LenY= 137821881 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.00116508e-01 -3.08106447e+00 -2.24873788e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.033242022 0.029895856 0.002339186 -0.021233910 0.029003065 -0.000340229 -0.017964097 -0.034321953 -0.000244123 0.007463432 0.053174077 -0.000938969 -0.000339513 -0.017719830 0.044014534 -0.010989119 -0.020001392 -0.015755651 -0.008835903 0.022510899 0.002610354 0.004427632 0.035391169 -0.021850357 0.029055161 0.002654458 0.011331254 -0.055413101 -0.020558331 -0.005145685 -0.023662405 -0.020071181 0.012746495 -0.020433925 -0.034125984 -0.002051956 0.023965939 0.007653942 -0.000028388 0.030804934 0.028803512 -0.009512448 0.013507022 -0.013073335 -0.007046253 0.031389604 -0.002397659 0.002826909 -0.019497962 0.037995611 0.000979474 -0.022123110 -0.031065106 0.000118471 0.015300175 -0.003772452 -0.000789709 0.008482025 -0.003575184 0.000964901 -0.006512199 -0.000770295 -0.000529458 -0.015777158 -0.024615428 0.005664805 0.025144454 -0.021014458 -0.019363157 0.055413101 0.020903792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2098.09531208953 -2098.09533705005 -0.000024960513 -2098.09533091945 0.000006130598 -2098.09533831172 -0.000007392269 -2098.09533841846 -0.000000106747 -2098.09533848932 -0.000000070856 -2098.09533850831 -0.000000018988 -2098.09533851093 -0.000000002625 -2098.09533851111 -0.000000000174 -2098.09533851120 -0.000000000093 -2098.09533851 10 2.091147200912e+03 -8.117697757333e+03 2.348255177357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 402653184 MDV= 137868118 LenX= 137868118 LenY= 137821881 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 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-0.02978 -0.00120 -0.00515 0.00237 -0.00931 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74386 1.22398 0.97522 1.00900 1.10196 0.91010 1.79371 1.79304 1.80031 0.22758 0.22758 0.22764 0.81269 0.80489 0.89024 0.76096 0.74564 0.91944 0.74385 1.22399 0.97496 1.00978 1.09704 0.92227 1.79627 1.78972 1.80104 0.22753 0.22806 0.22763 0.84450 0.76046 0.89930 0.80072 0.68970 0.92932 0.74385 1.22400 0.97489 1.00992 1.09321 0.92981 1.79926 1.78779 1.80016 0.22733 0.22837 0.22785 0.88183 0.73403 0.88651 0.87352 0.66684 0.92358 1.13261 0.85902 0.98754 0.87114 1.31939 1.06781 0.95138 0.37994 0.24454 0.29985 1.13262 0.85911 0.97249 0.93958 1.23212 1.15898 0.95983 0.43063 0.37665 0.32928 1.13261 0.85908 0.97472 0.92743 0.93946 1.21477 1.20430 0.22926 0.45895 0.41655 1.15985 0.83016 0.89482 0.77071 0.94696 1.06529 0.88700 -0.04142 0.19301 0.25733 1.16004 0.82996 0.89790 0.85755 0.91404 0.95476 0.91694 0.21900 0.14120 0.20932 1.17445 0.81372 0.76872 0.47671 0.92602 0.84112 0.77654 -0.12970 0.12092 0.20701 1.17441 0.81374 0.75910 0.50845 0.91974 0.89532 0.76343 -0.09038 -0.19223 0.15224 1.17437 0.81388 0.76729 0.34652 0.92428 0.81307 0.84092 -0.04666 -0.08704 0.20166 1.17453 0.81377 0.78401 0.34542 0.89784 0.84059 0.75863 0.03677 0.10758 0.14108 1.17431 0.81392 0.74899 0.55183 0.91721 0.91998 0.79919 -0.05211 0.18118 0.20946 1.17432 0.81411 0.74547 0.55502 0.93750 0.87080 0.81892 0.17830 0.00845 0.25022 1.17450 0.81401 0.77180 0.57386 0.86217 0.85636 0.79795 0.03197 0.11102 0.21560 1.17452 0.81383 0.74750 0.71312 0.87080 0.84040 0.81566 0.01766 0.01202 0.24100 1.17449 0.81389 0.74665 0.70807 0.93030 0.79216 0.80775 -0.04827 -0.00439 0.22636 1.17438 0.81400 0.75519 0.52546 0.95861 0.88042 0.77837 0.15265 -0.03028 0.18613 0.50808 0.18347 0.50609 0.19987 0.50498 0.20670 0.47996 0.14513 0.47618 0.17414 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 Cl Cl Cl O O O N N C C C C C C C C C C H H H H H 0.032160 0.033830 -0.012748 -0.113209 -0.391301 -0.357117 0.036290 -0.100719 0.024487 0.296193 0.251690 0.099783 -0.263954 -0.353102 -0.209243 -0.246518 -0.147008 -0.194929 0.308453 0.294045 0.288323 0.374905 0.349688 0.00000 1.32605421e-01 -2.01758067e+00 -5.83064934e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3370 -5.1282 -0.1482 5.1414 -106.7008 -131.2955 -126.4429 -1.8651 2.9683 -8.6817 14.7789 -9.8158 -4.9631 -1.8651 2.9683 -8.6817 89.9446 -59.9333 25.8695 21.3360 -20.3623 16.6921 21.9766 -8.0553 22.3274 -6.9929 -5215.7679 -2841.3454 -421.3117 -170.3257 214.7596 -45.4294 -202.2141 184.9704 -105.1777 -1428.8511 -1025.6152 -552.8275 -74.9076 104.9731 -20.6194 0 -2098.0953385 8.956E-9 3.994E-5 10.9877579,-7.2977823,-3.6899756,-1.3866755,2.2068505,-6.4546017 C01[X(C10H5Cl3N2O3)] 0.1326054 -2.0175807 -0.0583065 @ -0.000025587 -0.000027946 0.000011490 0.000004735 -0.000005152 -0.000004610 0.000015500 0.000012651 0.000006926 0.000023572 -0.000027163 -0.000009399 0.000015360 0.000001871 0.000046056 0.000022142 0.000040146 -0.000001610 0.000013066 -0.000051009 0.000059421 -0.000037796 -0.000028045 -0.000058153 -0.000116468 0.000093366 0.000004402 0.000086552 -0.000035612 -0.000045561 0.000180028 -0.000006628 -0.000026968 -0.000010124 0.000001999 0.000009294 -0.000008969 0.000028915 0.000040324 -0.000069557 -0.000029741 0.000002121 -0.000011415 0.000085313 -0.000039459 -0.000028214 0.000033362 -0.000009412 -0.000025465 -0.000037683 -0.000014011 0.000009167 -0.000007222 -0.000005437 -0.000002363 -0.000005406 -0.000011123 -0.000001212 -0.000002635 0.000025619 0.000001797 -0.000006089 0.000001754 -0.000022434 -0.000015041 0.000010428 -0.000012315 -0.000012250 0.000007907 302.4775999999999 AuxInfo=1/0/N:13,18,14,17,10,16,11,15,9,12,3,2,1,7,8,4,5,6/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1/rA:23ClClClO1OON2NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s5s6;s7;s9;s8s9;s4s10;s10;s11;s1s7s14;s2s12;s3s13;s16s17;s13;s14;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000135923 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H5Cl3N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.4775999999999 0 1 AuxInfo=1/0/N:13,18,14,17,10,16,11,15,9,12,3,2,1,7,8,4,5,6/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1/rA:23ClClClO1OON2NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s5s6;s7;s9;s8s9;s4s10;s10;s11;s1s7s14;s2s12;s3s13;s16s17;s13;s14;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27641.inp" -scrdir="/scratch/" chk=000135923-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 000135923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000047 0.015085 0.003578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.748130e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.2000394593 214 488 214 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.4775999999999 AuxInfo=1/0/N:13,18,14,17,10,16,11,15,9,12,3,2,1,7,8,4,5,6/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1/rA:23ClClClO1OON2NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s5s6;s7;s9;s8s9;s4s10;s10;s11;s1s7s14;s2s12;s3s13;s16s17;s13;s14;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.996316 0.000000 9.000397 5.522745 0.000000 5.232482 3.017938 5.934479 0.000000 6.103658 7.107575 4.974456 5.191526 0.000000 5.623463 8.811716 6.312532 6.655897 2.392590 0.000000 2.732790 5.551109 6.480321 2.835097 4.266255 4.719202 0.000000 5.306774 7.370825 5.118833 5.350823 1.503916 1.456554 3.748135 0.000000 3.904625 5.327719 5.233083 2.943749 3.047627 3.837605 1.414805 2.612195 0.000000 5.166785 4.190783 4.115175 2.451723 3.300253 4.642959 2.475544 3.222113 1.407970 0.000000 3.963097 6.757983 5.632904 4.401825 2.355962 2.387139 2.373903 1.426581 1.504338 2.621869 0.000000 5.639871 2.807081 4.686087 1.264437 4.581615 6.104624 2.969241 4.700551 2.538076 1.519578 3.971479 0.000000 6.315717 4.664961 2.767113 3.710574 3.093799 4.496770 3.756487 3.066941 2.475596 1.441361 3.095672 2.553321 0.000000 2.850166 7.601424 6.950174 4.984798 3.507791 2.814147 2.365874 2.518340 2.325116 3.690101 1.387492 4.830535 4.385746 0.000000 1.782309 6.882659 7.302567 4.134319 4.415928 4.227047 1.333441 3.645982 2.177622 3.522404 2.244578 4.263801 4.596986 1.462783 0.000000 7.050274 1.797159 4.059921 2.407651 5.438645 7.100250 4.396632 5.648078 3.836789 2.544502 5.165325 1.493557 2.867934 6.155195 5.677889 0.000000 7.510766 4.096863 1.811941 4.125545 4.216203 5.759138 4.873293 4.364940 3.724815 2.442808 4.475451 2.874925 1.380914 5.748867 5.849167 2.423167 0.000000 7.864891 2.759833 2.777787 3.650117 5.304488 6.977315 5.171862 5.536803 4.302251 2.901880 5.381713 2.520207 2.491849 6.544696 6.342061 1.375649 1.444220 0.000000 6.374990 5.752445 2.897072 4.621068 2.600943 3.656332 4.073465 2.326557 2.708397 2.194621 2.758674 3.546273 1.091755 4.084062 4.626679 3.956068 2.149978 3.472529 0.000000 3.135034 8.685619 7.722929 6.058311 4.023099 2.679392 3.393950 2.951941 3.394029 4.729650 2.241010 5.912961 5.291838 1.086744 2.284425 7.220482 6.664127 7.548612 4.836099 0.000000 8.919111 2.921296 2.882699 4.551789 6.232629 7.932605 6.241422 6.512227 5.392757 3.994126 6.442911 3.519080 3.463416 7.621333 7.421375 2.159382 2.204351 1.093443 4.348287 8.613813 0.000000 7.009480 7.390979 4.490189 5.818824 0.997538 2.716784 5.096663 1.983849 3.783321 3.775501 3.130689 5.055253 3.176818 4.336333 5.296826 5.681591 4.091265 5.305139 2.532674 4.786412 6.124611 0.000000 5.373406 9.063782 7.021541 6.689133 2.525536 1.009088 4.712627 1.999320 4.000500 4.943339 2.570531 6.307360 5.017894 2.723115 4.105597 7.422769 6.317471 7.439790 4.314240 2.472091 8.432144 3.058648 0.000000 C10H5Cl3N2O3 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 0 302.4775999999999 AuxInfo=1/0/N:13,18,14,17,10,16,11,15,9,12,3,2,1,7,8,4,5,6/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1/rA:23ClClClO1OON2NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s5s6;s7;s9;s8s9;s4s10;s10;s11;s1s7s14;s2s12;s3s13;s16s17;s13;s14;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3716101 0.2022862 0.1388643 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= 8515 NPrTT= 42585 LenC2= 7152 LenP2D= 22798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.69D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2097.70520295252 -2097.70808412444 -0.002881171913 -2097.36312895675 0.344955167683 -2096.68569280698 0.677436149771 -2096.68575676323 -0.000063956245 -2097.07305567148 -0.387298908255 -2096.28029545178 0.792760219704 -2095.45980169993 0.820493751846 -2097.94661620142 -2.486814501487 -2097.97998456271 -0.033368361289 -2098.08551162087 -0.105527058163 -2098.08746997766 -0.001958356786 -2098.09407765649 -0.006607678834 -2098.09418183514 -0.000104178652 -2098.09521331076 -0.001031475622 -2098.09531509956 -0.000101788795 -2098.09532535460 -0.000010255037 -2098.09532721415 -0.000001859557 -2098.09532787711 -0.000000662952 -2098.09532792656 -0.000000049455 -2098.09532793712 -0.000000010563 -2098.09532793879 -0.000000001664 -2098.09532793886 -0.000000000075 -2098.09532793894 -0.000000000077 -2098.09532793887 0.000000000066 -2098.09532794 25 2.091147367485e+03 -8.117698271340e+03 2.348255536456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754491. IVT= 158896 IEndB= 158896 NGot= 402653184 MDV= 137867774 LenX= 137867774 LenY= 137821537 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269602837. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.47D-14 1.39D-09 XBig12= 5.13D+03 4.95D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.47D-14 1.39D-09 XBig12= 1.68D+03 5.65D+00. 69 vectors produced by pass 2 Test12= 1.47D-14 1.39D-09 XBig12= 8.32D+00 3.31D-01. 69 vectors produced by pass 3 Test12= 1.47D-14 1.39D-09 XBig12= 1.42D-02 1.56D-02. 69 vectors produced by pass 4 Test12= 1.47D-14 1.39D-09 XBig12= 4.64D-06 2.66D-04. 28 vectors produced by pass 5 Test12= 1.47D-14 1.39D-09 XBig12= 8.10D-10 2.14D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.39D-09 XBig12= 2.04D-13 5.28D-08. 1 vectors produced by pass 7 Test12= 1.47D-14 1.39D-09 XBig12= 4.22D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 377 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.565 9.325 218.967 6.426 -5.350 78.450 1174.092 -21.447 532.360 68.882 -40.554 144.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1526.800S 2017-07-11T02:31:06.000+02:00 -100.74083 -100.73510 -100.72921 -18.84130 -18.83976 -18.78200 -14.15447 -14.02331 -10.02292 -10.01760 -10.01233 -10.00115 -9.99576 -9.99099 -9.97913 -9.96683 -9.95510 -9.95190 -9.21974 -9.21400 -9.20793 -7.04551 -7.03961 -7.03403 -7.03207 -7.03111 -7.02688 -7.02488 -7.02029 -7.01892 -1.06125 -0.97693 -0.96359 -0.92950 -0.85235 -0.81888 -0.81757 -0.80138 -0.78342 -0.73659 -0.71612 -0.68655 -0.65279 -0.59598 -0.57332 -0.55990 -0.54085 -0.52677 -0.50883 -0.47962 -0.47494 -0.45800 -0.43293 -0.42355 -0.42086 -0.41540 -0.40442 -0.39954 -0.39906 -0.39109 -0.37819 -0.36516 -0.36151 -0.33507 -0.32095 -0.31368 -0.30457 -0.30177 -0.29456 -0.28823 -0.28729 -0.28238 -0.26924 -0.25573 -0.23730 -0.22595 -0.22043 -0.18393 -0.09890 -0.06564 -0.05872 -0.05395 -0.02860 -0.02205 -0.01298 -0.01051 0.01096 0.02165 0.04343 0.06461 0.09786 0.10845 0.12036 0.13117 0.13833 0.15104 0.16774 0.17234 0.20888 0.21016 0.21984 0.23515 0.23786 0.25264 0.25966 0.26652 0.28894 0.29974 0.30222 0.31624 0.31900 0.32611 0.32770 0.33805 0.34418 0.35586 0.35923 0.37568 0.38248 0.38952 0.39941 0.41463 0.42110 0.42398 0.43814 0.44429 0.45941 0.46349 0.47205 0.48411 0.49542 0.50379 0.52403 0.53271 0.54230 0.54942 0.56854 0.58646 0.61332 0.62043 0.62343 0.63125 0.64317 0.65504 0.65836 0.66539 0.67502 0.68662 0.69051 0.70674 0.71157 0.72223 0.73212 0.76409 0.77272 0.78809 0.79953 0.80207 0.82519 0.83909 0.85548 0.86803 0.88795 0.92416 0.93681 0.95930 0.96711 0.98427 1.02413 1.02569 1.04116 1.06789 1.10700 1.12446 1.16720 1.20314 1.26107 1.29052 1.36870 1.44083 1.46920 1.55195 1.64194 1.66976 5.83750 5.84851 5.85495 5.86863 5.87042 5.87530 5.87698 5.88709 5.89325 8.74728 8.83066 8.85383 22.21393 22.41675 22.45045 22.47790 22.52478 22.57431 22.64274 22.67513 22.70483 22.73349 31.42812 31.52476 41.40308 41.42469 41.52436 217.64285 217.74165 217.76849 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 Cl Cl Cl O O O N N C C C C C C C C C C H H H H H 0.032199 0.033826 -0.012763 -0.113237 -0.391302 -0.357141 0.036289 -0.100722 0.024456 0.296080 0.251784 0.099877 -0.263864 -0.353025 -0.209351 -0.246523 -0.146986 -0.194928 0.308439 0.294006 0.288303 0.374908 0.349676 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 17 18 Cl Cl Cl O O O N N C C C C C C C C C C 0.032199 0.033826 -0.012763 -0.113237 -0.016393 -0.007465 0.036289 -0.100722 0.024456 0.296080 0.251784 0.099877 0.044574 -0.059019 -0.209351 -0.246523 -0.146986 0.093375 0.00000 -4.02560963e-02 2.01914332e+00 1.12955053e-01 3.56565414e+02 9.32541247e+00 2.18967416e+02 6.42568916e+00 -5.35032433e+00 7.84499629e+01 -2.9373 -0.0010 0.0017 0.0021 4.0902 4.9987 32.2301 37.8745 64.1133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2296 37.8733 64.1125 91.9216 95.7122 126.5462 135.4979 152.0228 171.1342 192.9885 213.3088 256.0665 262.6424 309.1222 314.9769 343.0431 358.5653 363.0144 382.5392 392.8425 435.6993 452.7371 500.1798 513.8823 545.5020 552.6700 589.1594 621.5912 622.7415 694.1690 719.4320 734.7095 794.3285 797.9983 806.2052 818.8769 856.0539 874.9093 891.8377 913.6785 979.4483 1069.5510 1076.0998 1107.2089 1120.1063 1209.1634 1272.3824 1285.9207 1296.9134 1304.1577 1335.8286 1349.3001 1369.7083 1498.3857 1523.9890 1536.2636 1562.9130 1593.2231 3173.6141 3175.5111 3244.8094 3307.7899 3500.1991 16.0015 13.7519 10.4392 11.9979 8.5764 8.0264 9.7860 7.8764 13.8415 11.8787 6.7992 8.4051 10.1330 12.8894 7.1826 4.9028 5.1672 3.9763 1.4571 7.9518 1.9955 5.8511 7.3276 3.8896 4.8591 4.3588 8.4568 6.2669 4.9739 9.0266 10.2013 7.9659 5.8252 7.1209 1.6855 6.4726 8.9571 1.3887 9.3205 1.3682 5.0828 2.1166 2.7055 4.4147 3.3819 3.6498 2.8513 2.3995 1.6458 1.7050 1.6125 3.4245 3.3588 9.4157 8.6337 10.1647 10.2775 7.0784 1.0932 1.0938 1.0992 1.0659 1.0676 0.0098 0.0116 0.0253 0.0597 0.0463 0.0757 0.1059 0.1072 0.2388 0.2607 0.1823 0.3247 0.4118 0.7257 0.4198 0.3399 0.3914 0.3087 0.1256 0.7230 0.2232 0.7066 1.0801 0.6052 0.8519 0.7844 1.7295 1.4266 1.1365 2.5628 3.1109 2.5335 2.1655 2.6717 0.6455 2.5572 3.8674 0.6263 4.3678 0.6730 2.8729 1.4266 1.8459 3.1887 2.4999 3.1440 2.7197 2.3378 1.6309 1.7086 1.6953 3.6734 3.7127 12.4552 11.8144 14.1344 14.7913 10.5862 6.4870 6.4983 6.8190 6.8714 7.7065 0.0728 1.0629 1.2888 1.8319 0.8410 0.3780 0.1402 2.4422 1.2895 1.1479 0.3672 9.5614 1.2296 1.6410 5.1391 2.7545 15.6608 21.8874 47.6886 8.2808 102.9283 35.9556 5.2164 101.2308 129.6948 5.1414 54.4041 1.0554 3.5849 13.4736 65.6039 8.2969 102.5220 26.6704 16.6792 24.2512 133.7345 22.1441 14.0979 14.0258 73.3616 25.6428 91.9931 7.4544 38.2589 319.1006 31.6030 125.7142 30.7197 34.0613 13.5014 104.7127 54.0269 28.4785 148.0299 108.5944 35.7361 107.7280 1.9270 5.3682 1.9658 0.9490 31.3299 17 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.02 -0.06 0.28 -0.02 -0.06 -0.25 0.05 0.07 0.34 0.01 -0.06 -0.13 -0.13 0.18 -0.16 0.01 0.05 -0.43 0.00 -0.01 0.09 0.00 0.03 -0.22 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.08 0.00 -0.03 -0.07 0.02 0.01 0.08 0.00 -0.02 -0.02 0.00 -0.03 0.10 0.00 -0.03 -0.08 0.03 0.02 0.13 0.02 0.00 0.04 0.04 0.02 0.12 0.00 -0.03 -0.06 0.02 0.00 0.05 -0.13 0.17 -0.19 -0.05 0.17 -0.43 -0.18 0.08 0.14 0.14 0.11 0.23 -0.08 0.06 0.06 -0.01 -0.21 -0.46 0.16 -0.11 -0.06 0.14 0.01 0.04 -0.09 -0.04 -0.10 0.09 -0.05 -0.03 -0.02 -0.08 -0.14 -0.01 -0.10 -0.19 0.02 -0.03 -0.04 0.01 -0.09 -0.21 -0.04 -0.08 -0.15 -0.02 0.03 0.04 -0.09 0.02 0.01 0.06 0.03 0.05 -0.03 0.01 -0.01 0.03 0.07 0.13 -0.07 -0.11 -0.21 -0.01 0.07 0.13 0.05 0.14 0.29 0.22 -0.15 -0.07 0.16 0.03 0.07 0.06 -0.11 0.11 -0.12 -0.03 0.06 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