Gaussian 09 GINC-KIMIK2029 CBGUSER 000074440 EM64L-G09RevD.01 6-Jun-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 187.10690319999992 0 1 AuxInfo=1/0/N:12,9,10,7,8,14,6,13,11,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.1,14.1/rA:23FO1O1NNC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s2s4s5;s9s10;s3s5;s1s13;s4;s7;s8;s9;s10;s12;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17276.inp" -scrdir="/scratch/" chk=000074440.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 000074440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 13 14 14 14 11 13 6 11 15 11 13 21 7 8 9 16 10 17 12 18 12 19 20 14 22 23 1.3599 1.2284 1.2277 1.4145 1.3986 1.0169 1.4091 1.394 1.0166 1.3855 1.3854 1.3948 1.0864 1.3949 1.0797 1.3947 1.0862 1.3949 1.0863 1.086 1.5049 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 11 11 13 4 4 7 6 6 9 6 6 10 7 7 12 8 8 12 2 2 4 9 9 10 3 3 5 1 1 1 13 13 22 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 14 14 14 11 15 15 13 21 21 7 8 8 9 16 16 10 17 17 12 18 18 12 19 19 4 5 5 10 20 20 5 14 14 13 22 23 22 23 23 127.805 115.4952 116.6998 125.3665 116.8817 117.7518 119.305 119.3235 121.3714 119.3136 121.2778 119.4086 119.3051 125.1222 115.5727 120.0072 120.0095 119.9833 120.0074 120.0743 119.9184 126.6842 123.2759 110.04 119.9952 120.003 120.0017 126.0043 122.1268 111.8689 111.2128 108.0334 108.0386 109.9432 109.9143 109.6505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 15 6 6 15 15 13 13 21 21 11 11 21 21 4 4 8 8 4 4 7 7 6 6 16 16 6 6 17 17 7 7 18 18 8 8 19 19 3 3 3 5 5 5 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 6 6 6 6 11 11 11 11 11 11 11 11 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 8 7 8 2 5 2 5 2 4 2 4 3 14 3 14 9 16 9 16 10 17 10 17 12 18 12 18 12 19 12 19 10 20 10 20 9 20 9 20 1 22 23 1 22 23 -179.9733 -0.012 0.0304 179.9916 0.0264 -179.9929 -179.9772 0.0035 -0.0007 -179.9822 -179.9912 0.0273 -0.0012 -179.9943 179.9892 -0.0038 179.9762 -0.0289 0.0157 -179.9894 -179.9668 0.0388 -0.0063 179.9992 -0.0148 179.9953 179.9902 0.0003 -0.004 -179.9951 179.991 -0.0001 0.0047 180.0 179.9946 -0.0102 0.0047 -179.9905 179.9959 0.0006 0.4085 120.0182 -119.1888 -179.5981 -59.9885 60.8045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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= 5253 NPrTT= 27349 LenC2= 4627 LenP2D= 15811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.24D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00701 0.01145 0.01500 0.01571 0.01609 0.01643 0.01669 0.01710 0.01769 0.02031 0.02156 0.02157 0.02157 0.02158 0.02182 0.02214 0.02225 0.02267 0.06477 0.07449 0.14075 0.15881 0.16000 0.16000 0.16000 0.16000 0.16002 0.16048 0.16197 0.21765 0.21991 0.22198 0.22390 0.22839 0.23757 0.24637 0.24855 0.25039 0.27130 0.30652 0.32980 0.34398 0.35195 0.35236 0.35255 0.35321 0.35541 0.38001 0.38601 0.42487 0.42950 0.44267 0.44845 0.45498 0.46001 0.46484 0.46681 0.46793 0.47631 0.50543 0.57454 0.90313 0.91870 RFO step: Lambda=-1.82727366D-06. 1 2 0.00089249 0.00000059 0.00000044 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.70899 2.36441 2.35088 2.69924 2.64847 1.93214 2.72095 2.67917 1.93669 2.68676 2.68368 2.66248 2.07610 2.66794 2.06170 2.67270 2.07022 2.67037 2.07053 2.06898 2.92876 2.09415 2.09413 2.22240 1.99396 2.06682 2.20577 2.05273 2.02468 2.03835 2.15484 2.08999 2.10029 2.09444 2.08846 2.07895 2.08904 2.11519 2.09845 2.08534 2.09940 2.11877 2.07217 2.09224 2.18874 2.15710 1.93735 2.07991 2.10036 2.10291 2.20100 2.15675 1.92544 1.91554 1.88695 1.88699 1.92713 1.92639 1.91997 3.14155 -0.00003 -0.00017 3.14144 0.00029 -3.14133 -3.14117 0.00039 0.00064 -3.14092 -3.14092 0.00070 0.00208 -3.13858 -3.13954 0.00299 -3.14155 0.00004 0.00002 -3.14157 3.14155 -0.00006 -0.00003 3.14155 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14157 0.00003 -0.00002 3.14159 3.14158 0.00000 0.00002 -3.14159 -3.14158 0.00000 0.00670 2.08518 -2.07138 -3.13580 -1.05732 1.06931 0.00049 0.00002 -0.00035 -0.00005 -0.00008 0.00006 -0.00026 0.00001 0.00001 -0.00023 -0.00016 0.00011 -0.00003 0.00011 -0.00001 0.00001 -0.00003 0.00008 -0.00003 0.00001 -0.00028 -0.00010 -0.00010 -0.00005 0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00016 -0.00030 0.00014 -0.00005 0.00004 0.00001 0.00000 0.00020 -0.00020 -0.00002 0.00005 -0.00003 -0.00010 0.00010 0.00000 0.00001 0.00007 -0.00008 0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00005 0.00001 -0.00009 -0.00009 0.00007 0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00005 0.00006 0.00054 -0.00013 -0.00039 0.00000 -0.00018 -0.00012 -0.00015 -0.00001 -0.00018 -0.00021 -0.00025 -0.00006 -0.00015 -0.00013 -0.00010 -0.00015 -0.00012 -0.00019 -0.00011 -0.00010 -0.00053 -0.00037 -0.00038 -0.00009 0.00019 -0.00010 0.00030 -0.00024 -0.00007 0.00053 -0.00060 0.00006 -0.00005 0.00003 0.00001 0.00005 0.00040 -0.00044 -0.00006 0.00020 -0.00014 -0.00011 0.00020 -0.00009 -0.00048 -0.00008 0.00056 0.00011 -0.00003 -0.00008 0.00018 -0.00041 0.00023 0.00027 -0.00010 -0.00009 -0.00017 -0.00016 0.00027 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00005 0.00000 0.00002 0.00007 0.00004 0.00009 0.00004 0.00009 0.00002 0.00007 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 0.00011 0.00001 -0.00005 0.00006 0.00111 0.00018 -0.00021 0.00000 -0.00011 0.00023 -0.00062 0.00009 0.00016 -0.00038 -0.00014 0.00028 0.00001 0.00035 -0.00001 0.00013 -0.00001 0.00032 -0.00002 0.00012 -0.00060 -0.00012 -0.00013 0.00016 0.00004 -0.00020 -0.00012 0.00009 0.00003 0.00013 -0.00054 0.00041 -0.00020 0.00016 0.00004 -0.00004 0.00098 -0.00093 0.00000 0.00018 -0.00018 -0.00028 0.00038 -0.00010 0.00061 0.00021 -0.00083 0.00011 -0.00013 0.00002 0.00000 0.00046 -0.00046 -0.00048 -0.00107 -0.00107 0.00093 0.00085 0.00076 -0.00007 -0.00003 -0.00005 -0.00001 -0.00022 0.00057 -0.00024 0.00055 0.00073 -0.00004 0.00084 0.00007 0.00076 0.00011 0.00065 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00009 -0.00114 0.00101 0.00054 -0.00051 0.00164 0.00166 0.00005 -0.00061 0.00000 -0.00029 0.00011 -0.00077 0.00008 -0.00002 -0.00059 -0.00039 0.00021 -0.00015 0.00022 -0.00011 -0.00001 -0.00013 0.00014 -0.00013 0.00001 -0.00114 -0.00049 -0.00051 0.00008 0.00022 -0.00030 0.00018 -0.00015 -0.00003 0.00066 -0.00114 0.00048 -0.00025 0.00020 0.00005 0.00000 0.00137 -0.00138 -0.00006 0.00038 -0.00032 -0.00040 0.00058 -0.00018 0.00013 0.00014 -0.00027 0.00023 -0.00016 -0.00007 0.00018 0.00005 -0.00023 -0.00021 -0.00117 -0.00117 0.00076 0.00069 0.00103 -0.00004 -0.00003 -0.00003 -0.00002 -0.00017 0.00056 -0.00018 0.00055 0.00075 0.00003 0.00088 0.00016 0.00080 0.00020 0.00067 0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00114 0.00112 0.00056 -0.00056 0.00170 2.71064 2.36446 2.35027 2.69924 2.64818 1.93225 2.72019 2.67925 1.93667 2.68617 2.68328 2.66270 2.07595 2.66816 2.06159 2.67269 2.07009 2.67051 2.07040 2.06899 2.92762 2.09366 2.09362 2.22248 1.99418 2.06652 2.20596 2.05258 2.02465 2.03901 2.15370 2.09047 2.10004 2.09464 2.08851 2.07895 2.09042 2.11381 2.09839 2.08571 2.09908 2.11838 2.07275 2.09206 2.18887 2.15723 1.93709 2.08014 2.10020 2.10284 2.20118 2.15679 1.92521 1.91533 1.88578 1.88583 1.92789 1.92708 1.92099 3.14150 -0.00006 -0.00020 3.14142 0.00012 -3.14077 -3.14136 0.00094 0.00139 -3.14090 -3.14005 0.00085 0.00288 -3.13838 -3.13886 0.00306 -3.14155 0.00005 0.00001 -3.14158 3.14153 -0.00009 -0.00003 3.14154 0.00001 -3.14159 -3.14159 0.00000 0.00002 -3.14159 -3.14155 0.00003 -0.00002 3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14157 0.00001 0.00667 2.08404 -2.07026 -3.13525 -1.05788 1.07101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000486 0.000096 0.002728 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.934596e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 13 14 14 14 11 13 6 11 15 11 13 21 7 8 9 16 10 17 12 18 12 19 20 14 22 23 1.4335 1.2512 1.244 1.4284 1.4015 1.0224 1.4399 1.4178 1.0248 1.4218 1.4201 1.4089 1.0986 1.4118 1.091 1.4143 1.0955 1.4131 1.0957 1.0949 1.5498 1.1082 1.1082 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 11 11 11 13 4 4 7 6 6 9 6 6 10 7 7 12 8 8 12 2 2 4 9 9 10 3 3 5 1 1 1 13 13 22 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 14 14 14 11 15 15 13 21 21 7 8 8 9 16 16 10 17 17 12 18 18 12 19 19 4 5 5 10 20 20 5 14 14 13 22 23 22 23 23 127.3343 114.2454 118.4203 126.3815 117.6127 116.0058 116.7891 123.4632 119.7477 120.3377 120.0026 119.6597 119.1152 119.6933 121.1915 120.2324 119.4809 120.2867 121.3968 118.7266 119.8765 125.4053 123.5925 111.0023 119.1702 120.3419 120.4879 126.1078 123.5724 110.3198 109.7524 108.1145 108.1168 110.4163 110.374 110.0061 -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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 11 11 15 15 6 6 15 15 13 13 21 21 11 11 21 21 4 4 8 8 4 4 7 7 6 6 16 16 6 6 17 17 7 7 18 18 8 8 19 19 3 3 3 5 5 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 6 6 6 6 11 11 11 11 11 11 11 11 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 7 8 7 8 2 5 2 5 2 4 2 4 3 14 3 14 9 16 9 16 10 17 10 17 12 18 12 18 12 19 12 19 10 20 10 20 9 20 9 20 1 22 23 1 22 179.9973 -0.0016 -0.0098 179.9913 0.0166 -179.985 -179.976 0.0224 0.0368 -179.9616 -179.9617 0.0398 0.1191 -179.8274 -179.8823 0.1711 -179.9977 0.0024 0.0013 -179.9987 179.9973 -0.0037 -0.0017 179.9974 0.0002 -180.0001 -179.9998 -0.0002 0.0005 -179.9993 -179.9985 0.0017 -0.0013 179.9996 179.999 -0.0001 0.0009 180.0 -179.9992 -0.0001 0.3836 119.4719 -118.6814 -179.6682 -60.58 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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0.85918 0.97699 0.84112 1.31901 1.04044 1.04009 0.41420 0.19484 0.37235 1.13254 0.85912 0.98382 0.84436 1.32226 1.07429 0.98125 0.40629 0.19588 0.34252 1.15909 0.83116 0.81956 0.74389 0.97378 0.97184 1.19245 0.16943 0.15211 0.49937 1.15913 0.83110 0.82766 0.71747 0.98170 0.97826 1.18025 0.13486 0.14896 0.50464 1.17434 0.81404 0.77074 0.24395 0.81546 0.96849 0.82219 -0.10225 -0.20155 0.19233 1.17427 0.81410 0.74672 0.52281 0.92866 0.92606 0.80710 0.11111 0.16438 0.26202 1.17428 0.81407 0.75210 0.53353 0.95335 0.93748 0.77064 0.04864 0.12320 0.22914 1.17438 0.81414 0.75751 0.49986 0.92662 0.93945 0.75729 0.03323 0.06367 0.23733 1.17439 0.81407 0.75661 0.52640 0.92783 0.94747 0.74550 -0.01704 0.12556 0.24108 1.17440 0.81439 0.79309 0.08397 0.85003 0.87483 0.79897 0.10982 0.03756 0.14060 1.17437 0.81415 0.75487 0.51153 0.94596 0.91680 0.76795 0.15101 -0.02784 0.24398 1.17446 0.81417 0.79565 0.20158 0.87533 0.89683 0.74762 0.09295 0.03990 0.15678 1.17428 0.81410 0.75646 0.59257 0.72681 0.90489 0.99755 0.05996 0.12551 0.16252 0.50450 0.21186 0.52019 0.25372 0.51037 0.17609 0.52003 0.24639 0.51987 0.24336 0.52004 0.24471 0.50236 0.20588 0.51667 0.26493 0.51657 0.26437 -3.0956 -7.3836 -0.0164 8.0062 -91.0426 -74.3701 -82.4822 -16.1331 -0.0840 0.0155 -8.4110 8.2615 0.1494 -16.1331 -0.0840 0.0155 -149.3185 -13.0509 0.0023 -12.9798 -41.1612 -0.3422 24.8254 3.2838 0.0120 0.0508 -5283.6046 -503.2300 -87.5183 -121.8196 -2.0374 -16.3413 -0.0361 0.1455 -0.0152 -836.4898 -851.8260 -110.1421 0.2693 0.0558 0.7687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.10690319999992 AuxInfo=1/0/N:12,9,10,7,8,14,6,13,11,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.1,14.1/rA:23FO1O1NNC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s2s4s5;s9s10;s3s5;s1s13;s4;s7;s8;s9;s10;s12;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.366290 0.000000 2.740150 2.899366 0.000000 6.021628 2.358299 4.361693 0.000000 3.682300 2.373231 2.374112 2.341785 0.000000 7.407442 2.994898 5.530771 1.428376 3.728233 0.000000 8.382252 4.392783 6.771456 2.427407 4.734218 1.421771 0.000000 8.023400 2.915713 5.779425 2.508802 4.468522 1.420141 2.458033 0.000000 9.740797 5.391804 7.984112 3.730710 6.069520 2.455623 1.408926 2.838111 0.000000 9.434925 4.278956 7.166374 3.776242 5.862501 2.441541 2.812540 1.411813 2.438326 0.000000 4.975825 1.251191 3.008895 1.401509 1.439867 2.536263 3.768636 3.062218 4.981299 4.469309 0.000000 10.221538 5.354694 8.164304 4.265634 6.554277 2.839187 2.447872 2.463480 1.414332 1.413099 5.273295 0.000000 2.441044 2.974738 1.244030 3.707751 1.417757 5.038410 6.125720 5.584357 7.434575 6.996141 2.550486 7.819666 0.000000 1.433533 4.474571 2.466165 4.726359 2.436817 6.141264 7.030192 6.894308 8.408792 8.294528 3.836912 8.977326 1.549833 0.000000 5.954073 3.241995 4.744810 1.022446 2.445017 2.070048 2.511741 3.377198 3.918288 4.511533 2.091321 4.741583 3.859502 4.565064 0.000000 8.204040 4.900599 6.932552 2.634860 4.699107 2.188724 1.098622 3.454182 2.173470 3.911155 4.034672 3.440705 6.116762 6.797992 2.267133 0.000000 7.538462 2.202696 5.095068 2.758984 4.207784 2.177632 3.445218 1.091005 3.929097 2.186080 2.772742 3.455118 5.112656 6.543146 3.758282 4.353814 0.000000 10.527631 6.425193 8.926615 4.595756 6.897690 3.444452 2.168973 3.933595 1.095515 3.435691 5.918299 2.182503 8.293679 9.156302 4.595771 2.491717 5.024561 0.000000 10.024541 4.706302 7.595264 4.665580 6.575919 3.429369 3.908203 2.163493 3.433299 1.095679 5.143206 2.177127 7.588913 8.974099 5.484119 5.006823 2.503614 4.345373 0.000000 11.309648 6.368691 9.211442 5.360355 7.646409 3.934038 3.440987 3.453755 2.182547 2.182994 6.352135 1.094856 8.901379 10.071301 5.815123 4.345250 4.359153 2.519906 2.514384 0.000000 3.873561 3.255926 3.235929 2.450104 1.024850 3.871884 4.605469 4.873897 6.002095 6.205271 2.119301 6.694991 2.081949 2.463507 2.110659 4.334766 4.822013 6.706409 7.033098 7.787046 0.000000 2.066623 4.869621 3.177958 4.808701 2.718182 6.217456 6.986350 7.076518 8.374704 8.447603 4.103896 9.033987 2.197339 1.108179 4.514867 6.659902 6.822882 9.058464 9.183646 10.123601 2.492160 0.000000 2.066643 4.868078 3.173365 4.814544 2.722851 6.222379 6.993654 7.078487 8.381241 8.449726 4.106228 9.038210 2.196788 1.108165 4.524126 6.669512 6.822639 9.066253 9.184187 10.127650 2.502654 1.815591 0.000000 2.6382278 0.2384463 0.2189966 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= 152 152 152 152 152 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 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= 5253 NPrTT= 27349 LenC2= 4600 LenP2D= 15646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.87D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -706.950237839613 -706.285953405979 0.664284433634 -706.939360189753 -0.653406783774 -707.287576061466 -0.348215871712 -707.288710168070 -0.001134106604 -707.294089432984 -0.005379264914 -707.295009490344 -0.000920057360 -707.295068727364 -0.000059237020 -707.295087366898 -0.000018639534 -707.295088593681 -0.000001226783 -707.295107082726 -0.000018489045 -707.295107075589 0.000000007137 -707.295107222613 -0.000000147024 -707.295107249991 -0.000000027378 -707.295107258892 -0.000000008901 -707.295107259309 -0.000000000417 -707.295107259349 -0.000000000040 -707.295107259346 0.000000000002 -707.295107259 18 7.050146847717e+02 -3.308188342478e+03 1.070069648665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21790340e+00 -2.90491419e+00 -6.44710410e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.049482503 0.024967186 0.000354485 -0.004056011 0.033329432 0.000002596 0.004897862 0.030321076 0.000016652 0.004019659 -0.008427238 -0.000045210 0.001505752 -0.010162225 -0.000044397 0.031711160 0.005458211 0.000049331 -0.009006152 -0.017307876 -0.000019031 -0.014289082 0.030848949 -0.000006560 -0.005897360 -0.008122498 0.000011912 -0.004523891 0.002310560 -0.000015789 -0.009015164 -0.019072378 0.000008196 -0.016606766 0.004023596 0.000006658 -0.002439489 -0.005259938 0.000041252 -0.024955637 -0.027898844 -0.000273783 -0.001643226 -0.005172631 -0.000000150 0.003582386 -0.006809370 -0.000001780 0.012231398 -0.001529839 0.000000191 -0.003738974 -0.004978246 -0.000001212 -0.000801768 0.005861640 0.000005306 -0.006567058 0.000880874 0.000009396 0.003492033 -0.006502263 0.000017502 -0.003724343 -0.008435712 0.007679214 -0.003657832 -0.008322464 -0.007794781 0.049482503 0.012572006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.308825786484 -707.308855047606 -0.000029261122 -707.308842198570 0.000012849036 -707.308856988840 -0.000014790270 -707.308857607334 -0.000000618494 -707.308857624510 -0.000000017177 -707.308857626384 -0.000000001874 -707.308857627440 -0.000000001056 -707.308857627459 -0.000000000019 -707.308857627469 -0.000000000010 -707.308857627 10 7.040304863241e+02 -3.276492604773e+03 1.054850459221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.267087 -18.769314 -18.759981 -14.073638 -14.067295 -10.062117 -10.038092 -10.006531 -9.970719 -9.923353 -9.920041 -9.915050 -9.912643 -9.910010 -1.092541 -0.998745 -0.974852 -0.897845 -0.870089 -0.782378 -0.712562 -0.688634 -0.682546 -0.616905 -0.579278 -0.555036 -0.553421 -0.526506 -0.496842 -0.473789 -0.468557 -0.448857 -0.440072 -0.422734 -0.407992 -0.398713 -0.389608 -0.380384 -0.374238 -0.368772 -0.340270 -0.330166 -0.315449 -0.314788 -0.305300 -0.288211 -0.265754 -0.250223 -0.237211 -0.218570 -0.209552 -0.077213 -0.048639 -0.040315 -0.012212 0.001648 0.009031 0.058697 0.077696 0.090620 0.093898 0.116170 0.122945 0.128923 0.137053 0.147329 0.153941 0.159793 0.169496 0.182126 0.211201 0.213127 0.232278 0.243736 0.258942 0.259982 0.266989 0.272834 0.275638 0.286484 0.304312 0.311862 0.317507 0.320632 0.324831 0.336262 0.353934 0.356721 0.363847 0.374562 0.384541 0.389448 0.405433 0.417860 0.418981 0.426085 0.454988 0.463016 0.476663 0.481180 0.507224 0.507899 0.550129 0.580770 0.581601 0.585648 0.607120 0.616767 0.633010 0.649829 0.690667 0.711939 0.744808 0.746143 0.759339 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0.50927 0.26534 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 F O O N N C C C C C C C C C H H H H H H H H H -0.201306 -0.205710 -0.145226 -0.503121 -0.476350 0.482903 -0.442155 -0.333673 -0.196257 -0.211370 0.324287 -0.253384 0.227885 -0.309041 0.289863 0.213398 0.305983 0.228408 0.230482 0.232137 0.292207 0.224649 0.225391 0.00000 -1.38340137e+00 -2.95320063e+00 -7.32891989e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5163 -7.5063 -0.0186 8.2891 -93.0842 -74.3947 -83.1246 -16.3690 -0.0906 -0.0013 -9.5497 9.1398 0.4098 -16.3690 -0.0906 -0.0013 -177.5733 -16.2786 -0.0729 -12.7916 -42.1369 -0.4207 24.9810 2.3182 -0.0126 0.0408 -5582.8313 -522.1278 -88.9860 -102.9920 -1.8439 -3.2294 -0.1637 -0.0207 -0.0197 -867.1834 -891.2391 -113.3204 0.1023 -0.0024 5.7977 0 -707.3088576 5.697E-9 1.909E-4 -7.0999446,6.7952357,0.3047089,-12.1699145,-0.067326,-0.0009461 C01 [X(C9H9F1N2O2)] -1.3834014 -2.9532006 -0.0073289 @ 0.000459519 0.000153047 0.000003624 -0.000024672 0.000016702 -0.000013368 -0.000072547 -0.000347237 0.000010805 0.000028016 0.000196378 -0.000003310 -0.000247296 0.000077962 0.000003450 -0.000435369 -0.000216400 -0.000001016 0.000300449 0.000119865 -0.000000555 0.000526889 -0.000352314 -0.000000216 -0.000103118 -0.000036735 -0.000000104 -0.000031663 0.000307215 -0.000001163 0.000184588 -0.000121481 0.000020288 0.000000499 -0.000071150 0.000000833 0.000320837 0.000202409 -0.000021395 -0.000930179 -0.000197360 -0.000002621 0.000047739 -0.000050613 0.000003250 -0.000030451 0.000029898 -0.000000239 -0.000152905 0.000118307 0.000000589 -0.000013790 0.000055601 0.000000141 -0.000029212 -0.000041494 0.000000568 -0.000013850 0.000002802 0.000000079 -0.000004802 -0.000013755 -0.000001777 0.000111518 0.000081063 -0.000046190 0.000109801 0.000087289 0.000048329 187.10690319999992 AuxInfo=1/0/N:12,9,10,7,8,14,6,13,11,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.1,14.1/rA:23FO1O1NNC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s2s4s5;s9s10;s3s5;s1s13;s4;s7;s8;s9;s10;s12;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000074440 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.10690319999992 0 1 AuxInfo=1/0/N:12,9,10,7,8,14,6,13,11,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.1,14.1/rA:23FO1O1NNC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s2s4s5;s9s10;s3s5;s1s13;s4;s7;s8;s9;s10;s12;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6422.inp" -scrdir="/scratch/" chk=000074440-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 000074440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000944 0.000189 0.010381 0.003479 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.368550e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.3027727806 158 372 158 51 51 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 0 187.10690319999992 AuxInfo=1/0/N:12,9,10,7,8,14,6,13,11,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.1,14.1/rA:23FO1O1NNC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s2s4s5;s9s10;s3s5;s1s13;s4;s7;s8;s9;s10;s12;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.366290 0.000000 2.740150 2.899366 0.000000 6.021629 2.358299 4.361694 0.000000 3.682300 2.373231 2.374111 2.341785 0.000000 7.407442 2.994898 5.530771 1.428376 3.728233 0.000000 8.382253 4.392784 6.771456 2.427407 4.734218 1.421771 0.000000 8.023400 2.915713 5.779425 2.508802 4.468522 1.420140 2.458034 0.000000 9.740797 5.391804 7.984112 3.730709 6.069520 2.455623 1.408925 2.838111 0.000000 9.434925 4.278956 7.166374 3.776242 5.862501 2.441541 2.812540 1.411813 2.438326 0.000000 4.975825 1.251191 3.008895 1.401510 1.439867 2.536263 3.768637 3.062218 4.981299 4.469309 0.000000 10.221538 5.354695 8.164304 4.265634 6.554278 2.839188 2.447872 2.463481 1.414332 1.413099 5.273296 0.000000 2.441045 2.974737 1.244030 3.707750 1.417757 5.038409 6.125720 5.584356 7.434575 6.996140 2.550485 7.819666 0.000000 1.433534 4.474570 2.466164 4.726359 2.436816 6.141264 7.030192 6.894307 8.408791 8.294527 3.836911 8.977326 1.549833 0.000000 5.954074 3.241995 4.744811 1.022446 2.445018 2.070049 2.511741 3.377197 3.918287 4.511533 2.091322 4.741583 3.859503 4.565064 0.000000 8.204040 4.900599 6.932552 2.634860 4.699108 2.188725 1.098622 3.454183 2.173470 3.911155 4.034673 3.440706 6.116761 6.797992 2.267132 0.000000 7.538463 2.202697 5.095069 2.758985 4.207784 2.177632 3.445218 1.091004 3.929097 2.186079 2.772743 3.455118 5.112656 6.543146 3.758282 4.353815 0.000000 10.527631 6.425193 8.926616 4.595756 6.897691 3.444453 2.168972 3.933595 1.095515 3.435691 5.918300 2.182503 8.293679 9.156302 4.595770 2.491717 5.024561 0.000000 10.024541 4.706302 7.595264 4.665580 6.575919 3.429369 3.908203 2.163493 3.433299 1.095679 5.143206 2.177127 7.588912 8.974098 5.484119 5.006823 2.503613 4.345373 0.000000 11.309649 6.368691 9.211443 5.360355 7.646409 3.934039 3.440987 3.453756 2.182548 2.182994 6.352136 1.094857 8.901379 10.071301 5.815123 4.345251 4.359153 2.519906 2.514384 0.000000 3.873562 3.255926 3.235929 2.450104 1.024850 3.871884 4.605469 4.873897 6.002094 6.205271 2.119301 6.694991 2.081949 2.463507 2.110659 4.334766 4.822013 6.706409 7.033098 7.787046 0.000000 2.066623 4.869621 3.177958 4.808701 2.718182 6.217456 6.986350 7.076517 8.374704 8.447603 4.103896 9.033987 2.197340 1.108179 4.514868 6.659902 6.822883 9.058464 9.183645 10.123601 2.492160 0.000000 2.066644 4.868078 3.173365 4.814543 2.722850 6.222379 6.993654 7.078486 8.381240 8.449726 4.106228 9.038210 2.196789 1.108166 4.524126 6.669512 6.822640 9.066253 9.184186 10.127650 2.502654 1.815591 0.000000 C9H9FN2O2 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 0 187.10690319999992 AuxInfo=1/0/N:12,9,10,7,8,14,6,13,11,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.1,14.1/rA:23FO1O1NNC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s2s4s5;s9s10;s3s5;s1s13;s4;s7;s8;s9;s10;s12;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.6382275 0.2384463 0.2189965 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= 5253 NPrTT= 27349 LenC2= 4600 LenP2D= 15646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.87D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -706.964049051361 -706.233249419352 0.730799632009 -706.903049792648 -0.669800373297 -707.303427212819 -0.400377420170 -707.303846603145 -0.000419390326 -707.307815953161 -0.003969350017 -707.308685461899 -0.000869508738 -707.308738947167 -0.000053485268 -707.308755823072 -0.000016875904 -707.308758165124 -0.000002342052 -707.308844043764 -0.000085878640 -707.308844019148 0.000000024616 -707.308844176725 -0.000000157577 -707.308844192640 -0.000000015915 -707.308844207415 -0.000000014775 -707.308844208429 -0.000000001014 -707.308844208464 -0.000000000035 -707.308844208473 -0.000000000009 -707.308844208474 -0.000000000001 -707.308844208 19 7.040305662099e+02 -3.276492750631e+03 1.054850567432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912405. 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= 12561 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= 7.58D-15 1.39D-09 XBig12= 3.68D+02 1.26D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 9.24D+01 2.24D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 2.53D-01 8.41D-02. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 1.85D-04 1.85D-03. 54 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 5.24D-08 2.73D-05. 11 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 6.21D-12 3.17D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 7.54D-16 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.734 -4.190 121.347 -0.011 0.006 51.969 311.760 -24.574 279.079 0.027 0.014 75.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT831.700S Tue Jun 6 16:36:16 2017 -24.26709 -18.76931 -18.75998 -14.07364 -14.06730 -10.06212 -10.03809 -10.00653 -9.97072 -9.92335 -9.92004 -9.91505 -9.91264 -9.91000 -1.09254 -0.99874 -0.97485 -0.89784 -0.87009 -0.78238 -0.71256 -0.68863 -0.68255 -0.61690 -0.57928 -0.55503 -0.55342 -0.52651 -0.49684 -0.47379 -0.46856 -0.44886 -0.44007 -0.42273 -0.40799 -0.39871 -0.38961 -0.38038 -0.37424 -0.36877 -0.34027 -0.33016 -0.31545 -0.31479 -0.30530 -0.28821 -0.26575 -0.25022 -0.23721 -0.21857 -0.20955 -0.07721 -0.04864 -0.04031 -0.01221 0.00165 0.00903 0.05870 0.07770 0.09062 0.09390 0.11617 0.12295 0.12893 0.13706 0.14733 0.15395 0.15979 0.16950 0.18213 0.21121 0.21313 0.23229 0.24374 0.25896 0.25999 0.26700 0.27284 0.27566 0.28649 0.30433 0.31186 0.31752 0.32063 0.32484 0.33626 0.35394 0.35673 0.36385 0.37457 0.38454 0.38949 0.40544 0.41787 0.41899 0.42608 0.45499 0.46302 0.47666 0.48118 0.50723 0.50790 0.55013 0.58077 0.58160 0.58565 0.60712 0.61675 0.63300 0.64983 0.69067 0.71194 0.74481 0.74614 0.75934 0.76729 0.79512 0.83083 0.83508 0.85802 0.90149 0.91043 0.92154 0.94623 0.95372 0.96202 0.99782 1.00643 1.01404 1.02892 1.04233 1.05634 1.10086 1.12147 1.18066 1.21596 1.26366 1.30579 1.34327 1.41231 1.47740 1.63946 1.68933 1.84459 22.27186 22.36706 22.37766 22.51152 22.53393 22.54666 22.62112 22.66326 22.75945 31.42489 31.48344 41.51283 41.52729 52.93308 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 F O O N N C C C C C C C C C H H H H H H H H H -0.201308 -0.205736 -0.145225 -0.503166 -0.476346 0.482975 -0.442153 -0.333697 -0.196259 -0.211375 0.324351 -0.253395 0.227867 -0.309041 0.289869 0.213394 0.305977 0.228405 0.230478 0.232138 0.292204 0.224650 0.225391 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 F O O N N C C C C C C C C C -0.201308 -0.205736 -0.145225 -0.213297 -0.184141 0.482975 -0.228759 -0.027721 0.032146 0.019104 0.324351 -0.021257 0.227867 0.141001 0.00000 1.32716139e+00 -2.97888354e+00 6.36589259e-03 1.96733666e+02 -4.18972158e+00 1.21346582e+02 -1.13908122e-02 5.82626019e-03 5.19686708e+01 -42.5844 -24.4837 -7.5178 -3.5331 -0.0011 -0.0008 -0.0006 8.6883 37.5572 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 -42.5804 -24.4209 37.5430 61.3787 75.4656 104.7051 185.0835 233.9508 235.8988 277.7946 337.2074 371.3780 406.9093 452.0394 525.6613 534.9935 537.9475 613.1907 620.4768 667.2591 695.4302 710.2442 742.0982 767.7832 818.2528 839.9397 916.8167 933.6411 945.8825 972.8731 984.5810 1000.7941 1001.5495 1026.4482 1043.7343 1092.0087 1131.1182 1156.3292 1174.1636 1186.2259 1192.0197 1262.2245 1321.9436 1337.0406 1383.2620 1428.7496 1445.5936 1449.7046 1486.4632 1515.6023 1603.0235 1615.1512 1668.0005 1706.6721 2978.6304 3044.3900 3104.2547 3135.0708 3146.4238 3167.6797 3198.5966 3491.0073 3522.1448 3.8358 3.7276 6.3299 4.9562 7.2060 4.6033 6.4874 8.5798 3.2021 10.9209 8.3869 7.5456 2.9189 1.4801 2.4525 8.0976 3.2119 6.4415 1.1734 7.2777 1.9999 10.6838 6.1416 1.6915 6.0526 1.2703 1.4203 6.9870 8.9172 1.3533 6.1598 1.9645 1.3217 2.3568 5.4114 1.5719 2.4706 3.9125 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