Gaussian 09 GINC-KIMIK2031 CBGUSER 000100650 EM64L-G09RevD.01 25-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 202.1445999999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,16,13,4,5,6,7,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:23O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s7;s4;s5;s6;s3s7;s10;s11s14;s3s12;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13759.inp" -scrdir="/scratch/" chk=000100650.chk nprocshared=4 mem=7GB #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 000100650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 1 2 3 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 14 14 15 16 8 9 13 16 5 8 10 9 11 7 8 12 9 13 14 17 15 18 16 19 20 15 21 22 23 1.2246 1.2244 1.3524 1.3514 1.3975 1.4783 1.3998 1.4778 1.3997 1.3911 1.4765 1.3944 1.4733 1.3894 1.3953 1.0866 1.3953 1.0867 1.3864 1.0846 1.0855 1.3935 1.0862 1.0862 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 13 5 5 8 4 4 9 7 7 8 6 6 9 1 1 4 2 2 5 4 4 14 5 5 15 6 6 16 3 3 7 10 10 15 11 11 14 3 3 12 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 8 10 10 9 11 11 8 12 12 9 13 13 4 6 6 5 7 7 14 17 17 15 18 18 16 19 19 7 20 20 15 21 21 14 22 22 12 23 23 116.4865 120.5129 119.8927 119.5945 120.4365 119.9596 119.6038 120.3261 119.6237 120.0502 121.0573 118.102 120.8407 120.6192 120.4534 118.9274 120.7936 120.4667 118.7397 119.9613 121.3372 118.7015 119.9337 121.3363 118.73 117.7857 122.3072 119.9071 123.7862 114.2227 121.9911 120.1288 119.9273 119.9439 120.1239 119.9298 119.9463 124.2159 115.104 120.6801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 16 16 13 13 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 17 17 5 5 18 18 6 6 19 19 10 10 21 21 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 16 16 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 7 20 12 23 9 11 9 11 1 6 1 6 14 17 14 17 2 7 2 7 15 18 15 18 9 13 9 13 1 4 1 4 16 19 16 19 2 5 2 5 3 20 3 20 15 21 15 21 14 22 14 22 3 23 3 23 11 22 11 22 -0.0094 179.9878 0.0176 -179.9945 -0.0508 179.9699 179.9746 -0.0047 -179.905 0.1342 0.0697 -179.8911 -0.0003 179.9979 -179.9751 0.0231 179.9702 -0.0473 -0.0504 179.9321 0.0002 -179.9995 -179.9793 0.021 0.0225 -179.9879 -179.9842 0.0054 179.9194 -0.1197 -0.0739 179.887 0.0019 179.9951 179.9952 -0.0116 -179.9555 0.0619 0.0552 -179.9273 -0.0017 -179.9987 179.9879 -0.0091 0.0098 179.9981 -179.9884 -0.0002 0.0094 -179.9974 -179.991 0.0023 -0.0142 179.9986 179.9925 0.0052 -0.0144 179.9924 179.9973 0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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= 6105 NPrTT= 32235 LenC2= 5640 LenP2D= 19727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.44D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01065 0.01085 0.01093 0.01584 0.01653 0.01796 0.01839 0.01899 0.01975 0.02117 0.02121 0.02123 0.02156 0.02159 0.02165 0.02214 0.02233 0.02257 0.02288 0.02307 0.13470 0.16000 0.16000 0.16000 0.16001 0.16012 0.16195 0.22000 0.22355 0.22645 0.23738 0.24400 0.24505 0.24924 0.25000 0.25000 0.25066 0.25243 0.31559 0.33354 0.34011 0.34985 0.35201 0.35223 0.35253 0.35276 0.35355 0.35419 0.35488 0.40386 0.41925 0.42753 0.44018 0.45305 0.45850 0.46068 0.46681 0.47665 0.47951 0.52444 0.54418 0.79002 0.93429 RFO step: Lambda=-2.12497630D-06. 1 2 3 0.00169051 0.00000418 0.00000000 0.00000269 0.00000171 0.00000171 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A39 A40 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 D53 D54 D55 D56 D57 D58 D59 D60 2.39988 2.40133 2.57632 2.59223 2.69879 2.82229 2.67798 2.82909 2.67659 2.69008 2.83661 2.67213 2.82563 2.68341 2.66289 2.06868 2.66364 2.06868 2.66728 2.06690 2.06826 2.68005 2.06933 2.06942 2.06980 2.04440 2.11732 2.08901 2.07686 2.12021 2.08772 2.07525 2.11842 2.06882 2.09594 2.12038 2.06621 2.09659 2.12909 2.10854 2.04555 2.12160 2.11709 2.04449 2.09914 2.06292 2.12113 2.09965 2.06159 2.12194 2.07373 2.08501 2.12445 2.15668 2.04262 2.08389 2.09507 2.09410 2.09401 2.09578 2.09368 2.09373 2.15653 2.01723 2.10943 -0.00001 -3.14157 0.00003 -3.14158 0.00017 -3.14147 -3.14151 0.00003 -3.14042 -0.00076 0.00126 3.14093 -0.00005 3.14158 3.14145 -0.00011 3.14089 0.00044 -0.00065 -3.14110 0.00000 -3.14157 3.14155 -0.00002 -0.00014 3.14146 3.14155 -0.00003 3.14043 0.00074 -0.00126 -3.14095 0.00005 -3.14157 -3.14145 0.00012 -3.14091 -0.00045 0.00067 3.14113 0.00001 3.14157 -3.14157 -0.00001 0.00004 -3.14153 -3.14159 0.00002 -0.00001 3.14159 3.14155 -0.00003 -0.00005 3.14156 3.14157 -0.00001 -0.00001 3.14158 3.14157 -0.00003 0.00013 0.00009 -0.00048 0.00008 -0.00007 -0.00020 0.00013 -0.00018 0.00013 -0.00015 -0.00020 0.00006 -0.00029 0.00013 -0.00021 -0.00005 -0.00021 -0.00005 -0.00031 -0.00007 -0.00003 0.00010 -0.00003 -0.00003 -0.00005 0.00002 -0.00011 0.00000 0.00011 -0.00013 0.00001 0.00011 -0.00008 0.00001 0.00007 -0.00010 -0.00005 0.00015 -0.00013 -0.00006 0.00019 -0.00009 -0.00014 0.00023 -0.00004 0.00009 -0.00004 -0.00005 0.00010 -0.00005 -0.00005 0.00005 0.00001 0.00003 -0.00012 0.00009 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00005 -0.00011 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00005 0.00004 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00042 -0.00020 0.00015 0.00000 -0.00050 0.00012 -0.00037 0.00010 -0.00001 -0.00030 0.00010 -0.00042 0.00006 -0.00022 0.00004 -0.00021 0.00004 -0.00024 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00007 -0.00008 -0.00005 0.00012 -0.00004 -0.00005 0.00010 -0.00009 -0.00002 0.00011 -0.00005 -0.00004 0.00010 0.00002 -0.00017 0.00015 -0.00010 -0.00001 0.00011 0.00004 -0.00054 0.00051 0.00004 -0.00055 0.00051 0.00006 -0.00038 0.00032 0.00000 0.00044 -0.00044 0.00001 0.00006 -0.00007 0.00002 0.00004 -0.00007 -0.00008 0.00007 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00007 -0.00017 0.00008 -0.00015 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00011 -0.00003 0.00011 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00007 0.00016 -0.00008 0.00014 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00011 0.00003 -0.00011 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00018 0.00013 -0.00092 0.00012 -0.00009 -0.00049 0.00032 -0.00043 0.00032 -0.00029 -0.00051 0.00015 -0.00075 0.00037 -0.00041 -0.00013 -0.00040 -0.00013 -0.00055 -0.00018 -0.00008 0.00024 -0.00006 -0.00005 -0.00013 -0.00008 -0.00041 0.00002 0.00039 -0.00050 0.00009 0.00041 -0.00031 0.00005 0.00026 -0.00044 -0.00015 0.00059 -0.00053 -0.00021 0.00075 -0.00034 -0.00056 0.00091 -0.00018 0.00050 -0.00032 -0.00021 0.00055 -0.00034 -0.00018 0.00018 0.00000 0.00013 -0.00074 0.00061 0.00015 0.00019 -0.00034 0.00013 0.00019 -0.00032 0.00022 -0.00070 0.00048 0.00010 -0.00001 -0.00007 -0.00004 -0.00056 -0.00049 -0.00018 -0.00011 -0.00444 0.00398 -0.00483 0.00360 0.00011 -0.00007 0.00049 0.00031 0.00261 -0.00292 0.00254 -0.00299 0.00006 0.00002 0.00012 0.00009 0.00053 0.00052 0.00010 0.00008 0.00434 -0.00398 0.00478 -0.00354 -0.00006 0.00007 -0.00049 -0.00036 -0.00259 0.00293 -0.00257 0.00295 -0.00011 0.00000 -0.00013 -0.00002 -0.00006 -0.00010 0.00012 0.00009 -0.00001 -0.00003 0.00003 0.00001 0.00006 0.00002 -0.00008 -0.00012 0.00001 0.00003 0.00004 0.00006 0.00057 0.00056 -0.00112 0.00027 -0.00009 -0.00099 0.00044 -0.00080 0.00041 -0.00030 -0.00081 0.00025 -0.00116 0.00042 -0.00063 -0.00009 -0.00062 -0.00010 -0.00080 -0.00016 -0.00005 0.00028 -0.00009 -0.00008 -0.00016 0.00000 -0.00049 -0.00003 0.00052 -0.00054 0.00004 0.00050 -0.00040 0.00003 0.00037 -0.00049 -0.00020 0.00069 -0.00052 -0.00040 0.00090 -0.00045 -0.00057 0.00102 -0.00014 -0.00005 0.00019 -0.00017 0.00000 0.00016 -0.00011 -0.00020 0.00031 0.00014 -0.00030 0.00017 0.00015 0.00025 -0.00040 0.00015 0.00023 -0.00038 0.00015 -0.00063 0.00049 0.00009 -0.00001 -0.00007 -0.00003 -0.00053 -0.00046 -0.00016 -0.00010 -0.00438 0.00382 -0.00474 0.00345 0.00010 -0.00006 0.00046 0.00030 0.00258 -0.00281 0.00251 -0.00288 0.00004 0.00001 0.00011 0.00008 0.00051 0.00049 0.00009 0.00008 0.00428 -0.00381 0.00470 -0.00340 -0.00006 0.00006 -0.00047 -0.00034 -0.00256 0.00282 -0.00254 0.00284 -0.00010 0.00000 -0.00011 -0.00001 -0.00006 -0.00010 0.00011 0.00008 0.00000 -0.00002 0.00003 0.00001 0.00005 0.00002 -0.00007 -0.00011 0.00001 0.00003 0.00005 0.00006 2.40045 2.40189 2.57519 2.59250 2.69871 2.82130 2.67843 2.82829 2.67700 2.68978 2.83579 2.67238 2.82446 2.68383 2.66226 2.06859 2.66302 2.06858 2.66648 2.06674 2.06821 2.68033 2.06923 2.06933 2.06964 2.04440 2.11683 2.08898 2.07737 2.11967 2.08775 2.07576 2.11802 2.06885 2.09632 2.11989 2.06602 2.09728 2.12857 2.10815 2.04645 2.12115 2.11652 2.04551 2.09900 2.06287 2.12132 2.09948 2.06160 2.12211 2.07362 2.08481 2.12476 2.15681 2.04231 2.08406 2.09523 2.09435 2.09361 2.09593 2.09391 2.09335 2.15667 2.01660 2.10991 0.00008 -3.14158 -0.00004 3.14158 -0.00036 3.14125 3.14151 -0.00006 3.13839 0.00306 -0.00348 -3.13880 0.00005 3.14151 -3.14127 0.00019 -3.13972 -0.00237 0.00186 3.13920 0.00004 -3.14155 -3.14153 0.00006 0.00036 -3.14123 -3.14154 0.00005 -3.13847 -0.00307 0.00343 3.13884 -0.00001 -3.14151 3.14127 -0.00022 3.13972 0.00237 -0.00187 -3.13922 -0.00009 3.14157 3.14150 -0.00002 -0.00002 3.14155 -3.14148 0.00010 -0.00001 3.14157 3.14158 -0.00002 0.00001 3.14158 3.14150 -0.00011 0.00000 -3.14158 -3.14157 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000484 0.000093 0.008764 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.811528e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 14 14 15 16 8 9 13 16 5 8 10 9 11 7 8 12 9 13 14 17 15 18 16 19 20 15 21 22 23 1.27 1.2707 1.3633 1.3717 1.4281 1.4935 1.4171 1.4971 1.4164 1.4235 1.5011 1.414 1.4953 1.42 1.4091 1.0947 1.4095 1.0947 1.4115 1.0938 1.0945 1.4182 1.095 1.0951 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 13 5 5 8 4 4 9 7 7 8 6 6 9 1 1 4 2 2 5 4 4 14 5 5 15 6 6 16 3 3 7 10 10 15 11 11 14 3 3 12 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 8 10 10 9 11 11 8 12 12 9 13 13 4 6 6 5 7 7 14 17 17 15 18 18 16 19 19 7 20 20 15 21 21 14 22 22 12 23 23 117.1357 121.3133 119.6916 118.9951 121.4793 119.6174 118.9033 121.3765 118.5349 120.0886 121.4888 118.3852 120.126 121.9879 120.8106 117.2014 121.5589 121.3003 117.1408 120.2718 118.1964 121.5318 120.3011 118.1206 121.5783 118.8159 119.4622 121.7218 123.5684 117.0333 119.3983 120.0389 119.9831 119.978 120.0792 119.9589 119.9619 123.5599 115.5789 120.8612 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 16 16 13 13 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 17 17 5 5 18 18 6 6 19 19 10 10 21 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 13 13 16 16 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 7 20 12 23 9 11 9 11 1 6 1 6 14 17 14 17 2 7 2 7 15 18 15 18 9 13 9 13 1 4 1 4 16 19 16 19 2 5 2 5 3 20 3 20 15 21 15 21 14 22 14 22 3 23 3 23 11 22 11 -0.0007 -179.9986 0.0016 180.001 0.0098 180.0071 180.0045 0.0018 180.0671 -0.0433 0.0724 -180.0381 -0.0029 179.9991 -180.0081 -0.0061 -180.0402 0.0253 -0.0375 180.028 0.0 -179.9985 -180.0026 -0.0011 -0.0083 -180.0076 -180.0024 -0.0017 -180.0664 0.0426 -0.0724 180.0367 0.0026 -179.9989 180.0084 0.0069 180.0393 -0.026 0.0385 -180.0267 0.0008 179.9987 180.0015 -0.0006 0.0023 180.0033 -179.9998 0.0013 -0.0007 179.9998 179.9977 -0.0018 -0.0027 179.9981 179.9989 -0.0004 -0.0005 -180.0009 -180.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:14,15,10,11,12,16,13,4,5,6,7,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:23O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s7;s4;s5;s6;s3s7;s10;s11s14;s3s12;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.345693 0.000000 5.007194 4.162221 0.000000 2.351452 3.605976 5.156636 0.000000 3.605987 2.352765 4.957801 1.397516 0.000000 2.347887 3.599353 2.798662 2.545029 2.903436 0.000000 3.595692 2.345031 2.418550 2.895472 2.539367 1.391100 0.000000 1.224606 4.121094 4.275161 1.478343 2.497300 1.476501 2.487849 0.000000 4.121340 1.224375 3.754852 2.495853 1.477777 2.494123 1.473349 2.896736 0.000000 2.798143 4.772439 6.523983 1.399798 2.421234 3.822811 4.295071 2.487748 3.778306 0.000000 4.771976 2.800919 6.207584 2.421965 1.399696 4.302928 3.817743 3.779899 2.487286 2.794137 0.000000 2.799501 4.752014 2.419747 3.821666 4.297731 1.394351 2.407685 2.487198 3.766945 4.973511 5.697270 0.000000 4.731801 2.809822 1.352402 4.284881 3.818585 2.384654 1.389430 3.747093 2.490018 5.684406 4.975188 2.734844 0.000000 4.192174 5.004334 7.512401 2.420145 2.793117 4.965173 5.150094 3.769868 4.270858 1.395290 2.416688 6.218164 6.512700 0.000000 5.002671 4.194892 7.377513 2.793850 2.419724 5.157424 4.959086 4.272153 3.769125 2.416745 1.395294 6.520564 6.216537 1.393518 0.000000 4.181802 4.917693 1.351372 4.925394 5.101414 2.380855 2.728300 3.741809 4.201179 6.185980 6.464346 1.386360 2.298992 7.345357 7.463983 0.000000 2.524112 5.738596 6.976956 2.173058 3.414851 4.185246 4.936784 2.718591 4.665897 1.086589 3.880484 5.120368 6.303680 2.140962 3.391897 6.437791 0.000000 5.738427 2.527501 6.442892 3.415464 2.173050 4.944426 4.181448 4.667388 2.718372 3.880606 1.086701 6.319911 5.127652 3.392162 2.141366 6.906386 4.966768 0.000000 2.547730 5.728443 3.384342 4.204589 4.956951 2.176451 3.406436 2.737331 4.666030 5.141201 6.340966 1.084553 3.818356 6.481734 6.991694 2.144203 5.056106 7.074360 0.000000 5.712644 2.560717 2.052259 4.949940 4.206613 3.387593 2.169501 4.651052 2.741525 6.335105 5.149756 3.818758 1.085453 6.991798 6.488160 3.255695 7.065025 5.070530 4.901262 0.000000 4.854799 6.069847 8.546417 3.404467 3.879365 5.931120 6.208523 4.640006 5.357102 2.153849 3.400399 7.122962 7.579902 1.086248 2.152433 8.308628 2.459078 4.284555 7.281062 8.076463 0.000000 6.067959 4.858145 8.334781 3.880038 3.404096 6.215932 5.925482 5.358335 4.639483 3.400397 2.153830 7.588507 7.123921 2.152408 1.086188 8.494465 4.284159 2.459620 8.076543 7.290820 2.477933 0.000000 4.876018 5.969640 2.061137 5.910883 6.169008 3.376976 3.812758 4.634589 5.285082 7.115278 7.540053 2.152907 3.262190 8.326904 8.511324 1.085216 7.266869 7.991587 2.480847 4.107377 9.258525 9.552000 0.000000 1.1318905 0.4423070 0.3180308 -9.95589 -9.95475 -9.95200 -9.94451 -9.94280 -9.94224 -9.93577 -9.93492 -9.93454 -9.93242 -9.93205 -0.99966 -0.99638 -0.90078 -0.82701 -0.78974 -0.73851 -0.72486 -0.71737 -0.64459 -0.63229 -0.60331 -0.57935 -0.54343 -0.52207 -0.51444 -0.46899 -0.45434 -0.45071 -0.43030 -0.42917 -0.41795 -0.40984 -0.40741 -0.38926 -0.38687 -0.38480 -0.37886 -0.35198 -0.34578 -0.34307 -0.32880 -0.28581 -0.26960 -0.26494 -0.25829 -0.23522 -0.23266 -0.21491 -0.14900 -0.10908 -0.07418 -0.06280 -0.00782 -0.00021 0.07610 0.08826 0.09965 0.10957 0.11893 0.12513 0.13701 0.14014 0.14648 0.15020 0.17078 0.17933 0.18821 0.19406 0.20550 0.21567 0.22245 0.22974 0.24603 0.25398 0.25655 0.26420 0.26942 0.27324 0.28455 0.29760 0.29949 0.31240 0.31741 0.32417 0.33577 0.33730 0.33963 0.35273 0.35347 0.36113 0.36266 0.36876 0.37454 0.38837 0.39470 0.40735 0.41012 0.41673 0.43430 0.43766 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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 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|V|V|V|V|V|V|V|V|V -18.77739 -18.77388 -14.02093 -10.00996 -10.00838 -9.95589 -9.95475 -9.95200 -9.94451 -9.94280 -9.94224 -9.93577 -9.93492 -9.93454 -9.93242 -9.93205 -0.99966 -0.99638 -0.90078 -0.82701 -0.78974 -0.73851 -0.72486 -0.71737 -0.64459 -0.63229 -0.60331 -0.57935 -0.54343 -0.52207 -0.51444 -0.46899 -0.45434 -0.45071 -0.43030 -0.42917 -0.41795 -0.40984 -0.40741 -0.38926 -0.38687 -0.38480 -0.37886 -0.35198 -0.34578 -0.34307 -0.32880 -0.28581 -0.26960 -0.26494 -0.25829 -0.23522 -0.23266 -0.21491 -0.14900 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4.161262 4.704577 2.678276 3.924502 1.094697 6.335443 5.126476 3.452588 2.191165 6.933034 5.018727 0.000000 2.544694 5.823106 3.439986 4.204893 4.974399 2.171908 3.432248 2.726643 4.713407 5.159821 6.373253 1.093758 3.867696 6.513255 7.030879 2.193622 5.021980 7.073558 0.000000 5.826041 2.555166 2.100693 4.984102 4.210932 3.435695 2.177171 4.722247 2.728959 6.383427 5.163051 3.868461 1.094476 7.038830 6.517782 3.317111 7.085534 5.021349 4.961994 0.000000 4.925095 6.170888 8.643110 3.442705 3.930017 5.980992 6.271910 4.681206 5.426801 2.174182 3.440939 7.200074 7.673807 1.095040 2.182303 8.410589 2.528924 4.360082 7.320380 8.132620 0.000000 6.174081 4.916622 8.420299 3.928551 3.442458 6.270245 5.977285 5.421789 4.682773 3.440149 2.174320 7.666005 7.202452 2.182169 1.095088 8.592313 4.359079 2.529707 8.124612 7.323177 2.512292 0.000000 4.962001 6.079270 2.092543 5.980395 6.238087 3.434671 3.869037 4.707840 5.362478 7.205672 7.626235 2.185845 3.305861 8.427850 8.611152 1.095290 7.307211 8.028301 2.548415 4.185323 9.368554 9.659481 0.000000 1.0743008 0.4329838 0.3086045 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= 169 169 169 169 169 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 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= 6105 NPrTT= 32235 LenC2= 5633 LenP2D= 19596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.64D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -703.663523681467 -703.723318512692 -0.059794831225 -703.808388269549 -0.085069756857 -703.420158591797 0.388229677752 -703.840719536665 -0.420560944868 -703.872502801466 -0.031783264800 -703.872682096565 -0.000179295099 -703.872693191426 -0.000011094862 -703.872703965298 -0.000010773872 -703.872630535029 0.000073430269 -703.872630815515 -0.000000280487 -703.872630782820 0.000000032695 -703.872630977399 -0.000000194579 -703.872630991624 -0.000000014225 -703.872630991893 -0.000000000269 -703.872630992011 -0.000000000118 -703.872630991999 0.000000000013 -703.872630991989 0.000000000009 -703.872630992 18 7.016771427709e+02 -3.607638402135e+03 1.218677163099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20912454e+00 5.21850167e-01 2.74808174e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.001059496 0.067893590 -0.000099150 -0.000800135 -0.068711278 -0.000051062 -0.007133520 -0.009195932 0.000020885 -0.003581672 0.007722486 -0.000057669 -0.002966520 -0.007669491 0.000032385 0.007301270 0.010951137 -0.000046527 0.007108616 -0.002338588 0.000011723 0.005796183 -0.038406312 0.000162532 0.002806952 0.038944558 0.000019540 0.007197278 0.009915960 0.000008504 0.006768763 -0.009868980 -0.000008764 -0.000853345 0.010795451 0.000010873 -0.017550720 -0.018488086 0.000005597 0.006751788 0.010607472 -0.000003798 0.006702950 -0.010532745 0.000010366 -0.018466349 0.005122764 -0.000005973 -0.005493541 0.005199113 -0.000007155 -0.005662523 -0.005048560 -0.000005895 0.004196196 0.005662502 -0.000009276 0.005186635 -0.006569394 -0.000009323 0.005074432 0.003299694 0.000009954 0.005097643 -0.003366943 0.000003023 -0.006420884 0.004081581 0.000009210 0.068711278 0.014733660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.886879852034 -703.886886236745 -0.000006384711 -703.886852668362 0.000033568383 -703.886904683888 -0.000052015526 -703.886905704642 -0.000001020754 -703.886905737808 -0.000000033167 -703.886905740576 -0.000000002768 -703.886905740760 -0.000000000184 -703.886905740898 -0.000000000138 -703.886905740913 -0.000000000015 -703.886905740928 -0.000000000015 -703.886905741 11 7.005365435200e+02 -3.574659312292e+03 1.202884635754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 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 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 V V V V V V V V V -18.782204 -18.778305 -14.026248 -10.017795 -10.015460 -9.963968 -9.961600 -9.960934 -9.953779 -9.952048 -9.951557 -9.942982 -9.942624 -9.942451 -9.939231 -9.938498 -0.975716 -0.971632 -0.890966 -0.819288 -0.781439 -0.732941 -0.719198 -0.716086 -0.644929 -0.627764 -0.599999 -0.575454 -0.541150 -0.520248 -0.510081 -0.465148 -0.453696 -0.447658 -0.428683 -0.418062 -0.414371 -0.409312 -0.405124 -0.389249 -0.384774 -0.375416 -0.372419 -0.353491 -0.344201 -0.340242 -0.329978 -0.283138 -0.267219 -0.263088 -0.258913 -0.237338 -0.235488 -0.217686 -0.157337 -0.113989 -0.080872 -0.067975 -0.017546 -0.013112 0.064117 0.083176 0.096114 0.107112 0.110950 0.118241 0.119954 0.133030 0.138214 0.141809 0.161545 0.169667 0.179387 0.182711 0.196424 0.218168 0.225243 0.226206 0.233197 0.245714 0.251115 0.254053 0.261618 0.265859 0.282994 0.284459 0.286271 0.301838 0.312539 0.316582 0.323425 0.333648 0.338493 0.342387 0.346605 0.349652 0.356658 0.365186 0.366353 0.375366 0.384645 0.391043 0.402308 0.414851 0.419478 0.430909 0.443332 0.451519 0.465765 0.484202 0.492178 0.493725 0.504739 0.506797 0.532307 0.554783 0.569045 0.578195 0.583493 0.597773 0.619880 0.622451 0.642403 0.660787 0.671372 0.707572 0.750312 0.766739 0.789374 0.805666 0.811093 0.812097 0.855084 0.863561 0.894599 0.913201 0.927334 0.939817 0.969299 0.984763 0.988230 0.991527 1.032886 1.078111 1.098795 1.108638 1.147143 1.160934 1.169168 1.201759 1.215945 1.263074 1.288020 1.342782 1.449750 1.476816 1.623412 1.705140 22.217792 22.426522 22.470413 22.529024 22.547574 22.575941 22.603397 22.635195 22.668127 22.679974 22.695369 22.733093 22.757434 31.494556 41.511517 41.542956 29.116946 29.116955 22.046430 15.954115 15.954164 15.955339 15.953675 15.952193 15.951353 15.952169 15.952166 15.955410 15.955637 15.953119 15.953853 15.953892 2.599629 2.613283 1.835496 1.564067 1.694053 1.674258 1.717032 1.659141 1.823779 1.582165 1.571599 1.583982 1.512333 1.563792 1.277058 1.557909 1.475965 1.472510 1.476617 1.089314 1.332663 1.271577 1.574013 2.250494 1.927812 1.462804 1.190794 1.521487 1.539245 1.303674 1.648896 1.569361 1.327917 1.308646 1.346478 2.284658 2.290194 2.096163 1.897286 1.597429 1.575000 1.493216 1.796030 1.956594 1.860652 1.451718 1.362346 1.170624 1.383338 1.479784 2.112832 1.339006 1.419806 1.447715 1.387750 1.737838 1.517268 1.536152 1.393538 1.561767 1.240203 0.940659 1.971906 1.323384 2.157086 1.285358 1.721767 1.323409 1.932033 1.307755 2.025838 2.068892 1.314905 1.913227 2.094599 1.848233 1.393880 1.994914 1.666023 1.498086 1.492161 1.877542 1.462222 2.253279 1.909676 2.234961 1.997081 1.451073 2.437808 1.492487 1.489778 2.570650 2.135309 3.216224 2.302041 2.233159 1.583141 2.090675 2.441778 2.443541 1.706240 2.660137 2.664745 2.940925 2.876589 2.024606 2.033593 3.005051 2.437565 2.799993 2.651344 2.285717 2.438966 2.475126 2.514092 2.096165 2.532926 2.487730 2.607146 2.753767 2.776817 2.887008 2.798675 2.895693 2.825716 2.925472 2.442301 2.927044 2.796136 3.040196 2.808297 2.740204 2.932024 2.947209 3.102982 2.985919 2.805364 2.849552 2.988121 3.559050 5.150686 5.229133 57.416384 57.407132 57.409266 57.407834 57.402495 57.412326 57.406957 57.400213 57.400657 57.389747 57.398440 57.388781 57.380630 80.068884 105.845660 105.840816 7.005365435200D+02 PT667.600S 2017-07-25T11:00:29.000+02:00 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 O O N C C C C C C C C C C C C C H H H H H H H -0.158120 -0.159004 0.030461 0.264051 0.258551 0.325456 0.240668 -0.216637 -0.194128 -0.369195 -0.370299 -0.297227 -0.474123 -0.227480 -0.224314 -0.363397 0.292483 0.292890 0.290214 0.303021 0.248301 0.248499 0.259330 0.00000 -9.96397 -9.96160 -9.96093 -9.95378 -9.95205 -9.95156 -9.94298 -9.94262 -9.94245 -9.93923 -9.93850 -0.97572 -0.97163 -0.89097 -0.81929 -0.78144 -0.73294 -0.71920 -0.71609 -0.64493 -0.62776 -0.60000 -0.57545 -0.54115 -0.52025 -0.51008 -0.46515 -0.45370 -0.44766 -0.42868 -0.41806 -0.41437 -0.40931 -0.40512 -0.38925 -0.38477 -0.37542 -0.37242 -0.35349 -0.34420 -0.34024 -0.32998 -0.28314 -0.26722 -0.26309 -0.25891 -0.23734 -0.23549 -0.21769 -0.15734 -0.11399 -0.08087 -0.06797 -0.01755 -0.01311 0.06412 0.08318 0.09611 0.10711 0.11095 0.11824 0.11995 0.13303 0.13821 0.14181 0.16154 0.16967 0.17939 0.18271 0.19642 0.21817 0.22524 0.22621 0.23320 0.24571 0.25112 0.25405 0.26162 0.26586 0.28299 0.28446 0.28627 0.30184 0.31254 0.31658 0.32343 0.33365 0.33849 0.34239 0.34661 0.34965 0.35666 0.36519 0.36635 0.37537 0.38465 0.39104 0.40231 0.41485 0.41948 0.43091 0.44333 0.45152 0.46577 0.48420 0.49218 0.49373 0.50474 0.50680 0.53231 0.55478 0.56904 0.57820 0.58349 0.59777 0.61988 0.62245 0.64240 0.66079 0.67137 0.70757 0.75031 0.76674 0.78937 0.80567 0.81109 0.81210 0.85508 0.86356 0.89460 0.91320 0.92733 0.93982 0.96930 0.98476 0.98823 0.99153 1.03289 1.07811 1.09879 1.10864 1.14714 1.16093 1.16917 1.20176 1.21594 1.26307 1.28802 1.34278 1.44975 1.47682 1.62341 1.70514 22.21779 22.42652 22.47041 22.52902 22.54757 22.57594 22.60340 22.63520 22.66813 22.67997 22.69537 22.73309 22.75743 31.49456 41.51152 41.54296 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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0.91332 0.96951 0.72453 0.03782 0.19815 0.21026 1.17439 0.81397 0.75643 0.56598 0.91323 0.97004 0.72460 0.03660 0.19779 0.20986 1.17437 0.81395 0.75583 0.56006 0.91369 0.97164 0.73080 -0.03049 0.19616 0.21193 1.17442 0.81397 0.76662 0.56038 0.87570 0.98191 0.71948 0.17220 0.19565 0.19233 1.17443 0.81411 0.75822 0.54172 0.94429 0.92115 0.73279 0.11582 -0.01240 0.23438 1.17443 0.81411 0.75867 0.54124 0.94421 0.92188 0.73101 0.11200 -0.00990 0.23402 1.17445 0.81413 0.77108 0.51625 0.96931 0.87228 0.72953 0.18039 0.09361 0.21673 0.50941 0.19943 0.50904 0.19900 0.50730 0.20651 0.51059 0.18952 0.51430 0.24127 0.51426 0.24126 0.51475 0.23025 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 O O N C C C C C C C C C C C C C H H H H H H H -0.181161 -0.182947 0.012099 0.273240 0.264863 0.335787 0.229766 -0.207903 -0.196384 -0.363068 -0.362885 -0.297950 -0.452647 -0.224512 -0.221667 -0.337759 0.291165 0.291965 0.286194 0.299896 0.244431 0.244475 0.255003 0.00000 1.23336261e+00 5.21550979e-01 7.57522792e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1349 1.3257 0.0019 3.4037 -77.7714 -100.6594 -92.7022 -7.2358 -0.0020 -0.0004 12.6063 -10.2817 -2.3245 -7.2358 -0.0020 -0.0004 93.3517 -1.2861 -0.1403 4.7360 34.4143 -0.0426 -5.7608 -1.0590 -0.0404 0.0050 -2983.2651 -1360.6205 -96.9731 -166.0943 -0.1188 -2.1736 -0.0942 -0.0902 -0.0868 -645.4880 -593.3325 -223.4794 -0.0209 -0.0262 3.7011 0 -703.8869057 5.005E-9 1.844E-4 9.3724438,-7.6442145,-1.7282294,-5.3796251,-0.0015163,-0.0002869 C01 [X(C13H7N1O2)] 1.2333626 0.521551 0.0007575 @ 0.000029288 0.000132233 0.000087843 -0.000019016 -0.000093449 0.000050406 0.000352024 -0.000348830 0.000005382 -0.000198750 0.000133212 0.000082116 -0.000141096 -0.000114373 0.000040561 0.000136137 0.000033545 0.000085294 0.000286426 -0.000169306 0.000043461 -0.000062214 -0.000629112 -0.000245933 -0.000059488 0.000692259 -0.000126592 0.000233198 0.000017891 0.000003367 0.000215705 -0.000029939 -0.000004838 -0.000296614 -0.000038802 0.000000111 -0.000444409 0.000221622 -0.000009425 -0.000176849 0.000251036 -0.000003865 -0.000174778 -0.000243376 -0.000000299 0.000312474 0.000320187 -0.000008689 0.000063469 -0.000045732 0.000000344 0.000071589 0.000047315 -0.000000544 -0.000020323 -0.000072081 0.000000940 -0.000099046 0.000031525 -0.000000085 -0.000008325 -0.000047793 -0.000001420 -0.000005907 0.000047774 0.000001155 0.000006503 -0.000095806 0.000000710 202.1445999999999 AuxInfo=1/0/N:14,15,10,11,12,16,13,4,5,6,7,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:23O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s7;s4;s5;s6;s3s7;s10;s11s14;s3s12;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000100650 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H7NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,16,13,4,5,6,7,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:23O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s7;s4;s5;s6;s3s7;s10;s11s14;s3s12;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14158.inp" -scrdir="/scratch/" chk=000100650-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 000100650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000692 0.000185 0.002233 0.000750 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.427005e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.3512201317 174 412 174 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 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 0 202.1445999999999 AuxInfo=1/0/N:14,15,10,11,12,16,13,4,5,6,7,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:23O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s7;s4;s5;s6;s3s7;s10;s11s14;s3s12;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526719 0.000000 5.114970 4.234945 0.000000 2.419261 3.708027 5.217130 0.000000 3.706286 2.418135 5.005922 1.428140 0.000000 2.412225 3.700363 2.852944 2.556030 2.924148 0.000000 3.699439 2.413465 2.452739 2.927125 2.553316 1.423530 0.000000 1.269963 4.256832 4.353947 1.493493 2.546986 1.501067 2.550439 0.000000 4.255999 1.270731 3.801679 2.552217 1.497092 2.546732 1.495257 2.986102 0.000000 2.857791 4.877711 6.604183 1.417127 2.460243 3.853013 4.344227 2.508111 3.842928 0.000000 4.877046 2.851083 6.271703 2.458680 1.416390 4.340493 3.848259 3.836866 2.509428 2.830076 0.000000 2.863533 4.852283 2.452463 3.857375 4.338121 1.414031 2.439064 2.526049 3.825115 5.030760 5.754416 0.000000 4.854338 2.871669 1.363327 4.347035 3.861752 2.442289 1.419999 3.834096 2.526566 5.764088 5.032672 2.774074 0.000000 4.266368 5.099049 7.599574 2.450968 2.834981 5.006986 5.204012 3.807579 4.331816 1.409141 2.449893 6.286200 6.597222 0.000000 5.101656 4.260176 7.456928 2.833466 2.451033 5.202828 5.004347 4.326745 3.810222 2.449053 1.409539 6.589780 6.289971 1.418222 0.000000 4.272770 5.018858 1.371748 4.987521 5.160803 2.432220 2.774398 3.812281 4.268603 6.268913 6.540783 1.411461 2.333729 7.438122 7.554364 0.000000 2.505881 5.831063 7.015053 2.161622 3.441345 4.169062 4.952114 2.680161 4.711288 1.094700 3.924509 5.128319 6.347221 2.190320 3.451621 6.472567 0.000000 5.828854 2.494662 6.451070 3.439589 2.160123 4.945941 4.161262 4.704578 2.678277 3.924502 1.094697 6.335443 5.126477 3.452588 2.191165 6.933034 5.018727 0.000000 2.544695 5.823107 3.439987 4.204894 4.974400 2.171909 3.432249 2.726643 4.713407 5.159822 6.373254 1.093759 3.867696 6.513255 7.030880 2.193622 5.021979 7.073559 0.000000 5.826040 2.555166 2.100692 4.984102 4.210932 3.435695 2.177171 4.722247 2.728958 6.383427 5.163051 3.868460 1.094476 7.038830 6.517782 3.317111 7.085534 5.021350 4.961994 0.000000 4.925095 6.170888 8.643111 3.442705 3.930016 5.980992 6.271910 4.681206 5.426801 2.174182 3.440939 7.200074 7.673808 1.095040 2.182302 8.410589 2.528925 4.360082 7.320381 8.132620 0.000000 6.174080 4.916621 8.420298 3.928551 3.442457 6.270245 5.977285 5.421789 4.682773 3.440149 2.174319 7.666005 7.202452 2.182169 1.095087 8.592313 4.359080 2.529706 8.124612 7.323176 2.512292 0.000000 4.962002 6.079271 2.092544 5.980396 6.238088 3.434672 3.869038 4.707840 5.362478 7.205673 7.626235 2.185845 3.305861 8.427850 8.611153 1.095291 7.307211 8.028302 2.548416 4.185323 9.368555 9.659481 0.000000 C13H7NO2 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 0 202.1445999999999 AuxInfo=1/0/N:14,15,10,11,12,16,13,4,5,6,7,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:23O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s7;s4;s5;s6;s3s7;s10;s11s14;s3s12;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0743009 0.4329838 0.3086045 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= 6105 NPrTT= 32235 LenC2= 5633 LenP2D= 19596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.64D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -703.681436102451 -703.730856696576 -0.049420594126 -703.817746933586 -0.086890237010 -703.392794397903 0.424952535683 -703.852336458785 -0.459542060882 -703.886677082902 -0.034340624117 -703.886910310635 -0.000233227733 -703.886950229748 -0.000039919114 -703.886968766232 -0.000018536483 -703.886971068456 -0.000002302225 -703.886906351203 0.000064717254 -703.886906651353 -0.000000300150 -703.886906540540 0.000000110813 -703.886906751052 -0.000000210513 -703.886906762055 -0.000000011003 -703.886906762521 -0.000000000465 -703.886906762691 -0.000000000170 -703.886906762696 -0.000000000005 -703.886906762700 -0.000000000004 -703.886906763 19 7.005365404751e+02 -3.574659299126e+03 1.202884631756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594547. 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= 15225 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= 9.00D-15 1.39D-09 XBig12= 6.96D+02 1.29D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.00D-15 1.39D-09 XBig12= 2.77D+02 2.71D+00. 69 vectors produced by pass 2 Test12= 9.00D-15 1.39D-09 XBig12= 1.19D+00 1.31D-01. 69 vectors produced by pass 3 Test12= 9.00D-15 1.39D-09 XBig12= 1.22D-03 5.62D-03. 65 vectors produced by pass 4 Test12= 9.00D-15 1.39D-09 XBig12= 3.75D-07 1.11D-04. 16 vectors produced by pass 5 Test12= 9.00D-15 1.39D-09 XBig12= 3.15D-11 6.06D-07. 2 vectors produced by pass 6 Test12= 9.00D-15 1.39D-09 XBig12= 4.52D-15 9.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 359 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.870 4.315 171.282 0.006 -0.016 56.300 444.619 10.648 485.240 0.013 -0.047 85.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1210.600S 2017-07-25T11:05:52.000+02:00 -18.78220 -18.77831 -14.02625 -10.01780 -10.01546 -9.96397 -9.96160 -9.96093 -9.95378 -9.95205 -9.95156 -9.94298 -9.94262 -9.94245 -9.93923 -9.93850 -0.97572 -0.97163 -0.89097 -0.81929 -0.78144 -0.73294 -0.71920 -0.71609 -0.64493 -0.62776 -0.60000 -0.57545 -0.54115 -0.52025 -0.51008 -0.46515 -0.45370 -0.44766 -0.42868 -0.41806 -0.41437 -0.40931 -0.40512 -0.38925 -0.38477 -0.37542 -0.37242 -0.35349 -0.34420 -0.34024 -0.32998 -0.28314 -0.26722 -0.26309 -0.25891 -0.23734 -0.23549 -0.21769 -0.15734 -0.11399 -0.08087 -0.06797 -0.01755 -0.01311 0.06412 0.08318 0.09611 0.10711 0.11095 0.11824 0.11995 0.13303 0.13821 0.14181 0.16154 0.16967 0.17939 0.18271 0.19642 0.21817 0.22524 0.22621 0.23320 0.24571 0.25112 0.25405 0.26162 0.26586 0.28299 0.28446 0.28627 0.30184 0.31254 0.31658 0.32342 0.33365 0.33849 0.34239 0.34660 0.34965 0.35666 0.36519 0.36635 0.37537 0.38465 0.39104 0.40231 0.41485 0.41948 0.43091 0.44333 0.45152 0.46576 0.48420 0.49218 0.49373 0.50474 0.50680 0.53231 0.55478 0.56904 0.57820 0.58349 0.59777 0.61988 0.62245 0.64240 0.66079 0.67137 0.70757 0.75031 0.76674 0.78937 0.80567 0.81109 0.81210 0.85508 0.86356 0.89460 0.91320 0.92733 0.93982 0.96930 0.98476 0.98823 0.99153 1.03289 1.07811 1.09880 1.10864 1.14714 1.16093 1.16917 1.20176 1.21594 1.26308 1.28802 1.34278 1.44975 1.47682 1.62341 1.70514 22.21779 22.42652 22.47041 22.52902 22.54757 22.57594 22.60340 22.63520 22.66813 22.67997 22.69537 22.73309 22.75743 31.49456 41.51152 41.54296 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 O O N C C C C C C C C C C C C C H H H H H H H -0.181160 -0.182947 0.012096 0.273246 0.264856 0.335774 0.229777 -0.207904 -0.196384 -0.363065 -0.362887 -0.297954 -0.452640 -0.224515 -0.221665 -0.337756 0.291165 0.291964 0.286194 0.299897 0.244432 0.244475 0.255002 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 O O N C C C C C C C C C C C C C -0.181160 -0.182947 0.012096 0.273246 0.264856 0.335774 0.229777 -0.207904 -0.196384 -0.071900 -0.070923 -0.011760 -0.152743 0.019917 0.022810 -0.082754 0.00000 -1.23057174e+00 5.28091853e-01 -7.57331451e-04 2.30869943e+02 4.31528895e+00 1.71282380e+02 5.89248462e-03 -1.60070931e-02 5.62996629e+01 -10.1602 -0.0008 -0.0002 0.0008 2.3282 7.4978 50.9539 111.4960 128.0092 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 50.9537 111.4957 128.0090 157.0142 220.0211 227.1836 282.9966 354.7141 367.7472 369.5926 413.3629 416.5623 432.0246 468.5947 499.4320 602.4325 631.4901 667.4850 669.9523 692.1961 720.4273 739.8284 781.9314 803.0414 862.7129 880.4364 903.6538 924.3304 936.0495 971.1714 995.2568 1001.8301 1018.2200 1022.8356 1036.3655 1085.4454 1131.0419 1163.8545 1174.0043 1186.9005 1224.3394 1273.2240 1299.5195 1303.6757 1310.4426 1396.3822 1401.4364 1440.6065 1455.0789 1469.3707 1529.4133 1544.8006 1556.2939 1580.1259 1596.4695 1613.3034 3139.2748 3144.2538 3152.3080 3157.3784 3162.2270 3172.4213 3173.2102 8.4727 4.1077 5.6013 7.9180 5.3760 5.2708 7.4385 7.8035 3.0878 12.2577 8.3891 5.3991 3.5046 12.2577 4.6261 7.3758 7.0890 7.6556 4.2899 6.7861 2.3784 3.9952 7.1828 1.5158 2.0194 1.6604 7.9790 6.8007 1.6136 1.7799 1.4539 1.4078 1.3780 2.4767 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