Gaussian 09 GINC-KIMIK2035 CBGUSER 000242828 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 147.0828032 0 1 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5806.inp" -scrdir="/scratch/" chk=000242828.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 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 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 (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 1 2 2 3 4 4 4 5 5 5 6 7 8 8 9 10 10 10 7 11 18 11 6 7 10 6 8 11 12 9 9 13 14 15 16 17 1.3328 1.3809 0.9955 1.2104 1.399 1.4101 1.4897 1.4063 1.4025 1.4768 1.0952 1.3967 1.3962 1.0943 1.0904 1.1012 1.1012 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 6 6 8 4 4 5 1 1 4 5 5 9 7 7 8 4 4 4 15 15 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 7 10 10 8 11 11 5 12 12 4 9 9 9 13 13 8 14 14 15 16 17 16 17 17 3 5 5 112.039 116.9845 121.3347 121.6809 120.9172 117.8276 121.2552 120.5658 120.2907 119.1435 118.7909 117.7249 123.4842 119.6898 119.8073 120.5028 118.3584 121.0624 120.5792 111.544 111.5447 112.6143 107.0198 106.8935 106.8928 119.0112 111.58 129.4088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 8 8 1 1 4 4 5 5 13 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 3 5 5 12 5 12 1 9 1 9 15 16 17 15 16 17 4 12 4 12 9 13 9 13 2 3 2 3 8 14 8 14 7 14 7 14 0.0022 179.999 -0.0014 179.999 -179.9988 0.0016 -179.9983 0.0014 -0.0009 179.9987 120.1734 -120.2098 -0.0184 -59.8239 59.7929 179.9843 0.001 -179.9994 -179.9975 0.0021 -0.0004 179.9989 179.998 -0.0026 -179.9645 0.0319 0.037 -179.9666 179.9987 -0.0003 -0.0009 -180.0 0.0004 179.9995 -179.999 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3059 LenP2D= 11078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.65D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00901 0.01072 0.01344 0.01552 0.01744 0.01944 0.02013 0.02034 0.02055 0.02064 0.02097 0.02116 0.02136 0.07278 0.07327 0.15093 0.16000 0.16000 0.16000 0.16024 0.16174 0.16245 0.19453 0.22656 0.23568 0.24954 0.25000 0.25012 0.25350 0.26095 0.33532 0.33548 0.33580 0.33860 0.34223 0.34337 0.34808 0.35192 0.39334 0.41761 0.43282 0.44757 0.45282 0.46318 0.47790 0.49053 0.49918 0.97338 RFO step: Lambda=-2.87808919D-06. 1 2 3 0.00095868 0.00000153 0.00000000 0.00000120 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.66399 2.65763 1.87956 2.37350 2.66771 2.67517 2.86159 2.68395 2.68061 2.80577 2.06967 2.65497 2.66159 2.06482 2.06676 2.08839 2.08840 2.08280 1.89283 2.02526 2.14559 2.11234 2.09835 2.05857 2.12627 2.12087 2.09540 2.06691 2.05451 2.05979 2.16889 2.08680 2.08766 2.10873 2.06621 2.09022 2.12676 1.94043 1.94052 1.93401 1.86193 1.89229 1.89220 2.12020 1.96426 2.19873 -0.00057 -3.14120 -0.00014 3.14138 -3.14151 0.00001 -3.14130 0.00020 0.00007 3.14157 2.10657 -2.10483 0.00084 -1.03478 1.03700 -3.14052 0.00001 -3.14151 3.14145 -0.00006 0.00009 -3.14159 -3.14135 0.00015 3.14117 0.00059 -0.00057 -3.14115 3.14139 -0.00020 -0.00011 3.14149 -0.00004 3.14155 -3.14154 0.00004 0.00031 -0.00035 -0.00002 -0.00088 0.00017 -0.00019 -0.00032 -0.00006 0.00002 0.00020 0.00000 -0.00008 0.00014 -0.00007 -0.00010 -0.00002 -0.00002 -0.00004 0.00041 -0.00010 -0.00008 0.00018 0.00000 -0.00002 0.00002 0.00000 0.00006 -0.00007 -0.00005 -0.00016 0.00021 0.00002 -0.00006 0.00004 -0.00014 0.00012 0.00003 0.00007 0.00006 0.00011 -0.00002 -0.00012 -0.00012 -0.00034 0.00029 0.00006 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 -0.00011 0.00003 0.00014 0.00000 -0.00011 0.00001 -0.00002 -0.00004 -0.00025 -0.00001 -0.00011 0.00001 0.00002 -0.00005 -0.00004 -0.00004 -0.00005 -0.00022 -0.00018 0.00008 0.00009 0.00010 0.00006 -0.00016 -0.00004 0.00009 -0.00005 -0.00014 -0.00018 0.00032 -0.00002 -0.00003 0.00006 -0.00019 0.00003 0.00016 -0.00012 -0.00012 -0.00004 0.00006 0.00012 0.00012 -0.00017 0.00009 0.00008 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00003 0.00007 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 -0.00064 -0.00007 -0.00086 0.00042 -0.00040 -0.00092 -0.00010 0.00010 0.00066 0.00001 -0.00012 0.00038 -0.00022 -0.00027 -0.00005 -0.00003 -0.00010 0.00257 -0.00040 -0.00030 0.00070 -0.00001 -0.00009 0.00010 0.00006 0.00037 -0.00043 -0.00019 -0.00060 0.00078 0.00015 -0.00038 0.00024 -0.00057 0.00055 0.00002 0.00054 0.00052 0.00052 0.00011 -0.00088 -0.00090 -0.00125 0.00115 0.00010 0.00210 -0.00226 -0.00005 0.00005 -0.00011 -0.00001 0.00000 -0.00001 0.00006 0.00004 0.00005 0.00089 0.00045 -0.00001 0.00083 0.00039 0.00012 0.00002 0.00014 0.00005 -0.00012 -0.00002 -0.00014 -0.00004 0.00229 -0.00230 0.00232 -0.00227 -0.00001 0.00000 0.00001 0.00002 0.00005 0.00005 -0.00005 -0.00005 0.00111 -0.00075 -0.00004 -0.00072 0.00042 -0.00052 -0.00091 -0.00012 0.00006 0.00041 0.00000 -0.00023 0.00039 -0.00020 -0.00032 -0.00009 -0.00008 -0.00015 0.00235 -0.00058 -0.00022 0.00080 0.00009 -0.00003 -0.00006 0.00002 0.00046 -0.00049 -0.00033 -0.00078 0.00110 0.00012 -0.00041 0.00029 -0.00077 0.00058 0.00018 0.00042 0.00040 0.00048 0.00017 -0.00076 -0.00079 -0.00143 0.00124 0.00018 0.00207 -0.00224 -0.00005 0.00005 -0.00011 -0.00001 0.00000 -0.00001 0.00006 0.00004 0.00012 0.00088 0.00048 0.00006 0.00082 0.00042 0.00011 0.00002 0.00014 0.00004 -0.00011 -0.00002 -0.00014 -0.00004 0.00226 -0.00228 0.00228 -0.00226 -0.00001 0.00000 0.00001 0.00002 0.00005 0.00005 -0.00005 -0.00005 2.66510 2.65688 1.87952 2.37278 2.66814 2.67465 2.86069 2.68383 2.68068 2.80618 2.06968 2.65474 2.66198 2.06462 2.06644 2.08830 2.08832 2.08265 1.89518 2.02468 2.14537 2.11313 2.09844 2.05854 2.12621 2.12090 2.09587 2.06642 2.05418 2.05901 2.16999 2.08692 2.08725 2.10902 2.06544 2.09080 2.12694 1.94085 1.94093 1.93449 1.86210 1.89154 1.89141 2.11877 1.96550 2.19891 0.00150 3.13975 -0.00019 3.14142 3.14157 0.00000 -3.14129 0.00019 0.00013 -3.14157 2.10670 -2.10395 0.00132 -1.03472 1.03781 -3.14010 0.00012 -3.14149 3.14159 -0.00002 -0.00002 3.14158 -3.14149 0.00011 -3.13976 -0.00169 0.00171 3.13978 3.14138 -0.00020 -0.00010 3.14151 0.00001 3.14159 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000881 0.000150 0.004328 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.677806e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 5 6 7 8 8 9 10 10 10 7 11 18 11 6 7 10 6 8 11 12 9 9 13 14 15 16 17 1.4097 1.4064 0.9946 1.256 1.4117 1.4156 1.5143 1.4203 1.4185 1.4847 1.0952 1.4049 1.4085 1.0927 1.0937 1.1051 1.1051 1.1022 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 6 6 7 6 6 8 4 4 5 1 1 4 5 5 9 7 7 8 4 4 4 15 15 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 7 10 10 8 11 11 5 12 12 4 9 9 9 13 13 8 14 14 15 16 17 16 17 17 3 5 5 108.4511 116.0388 122.9331 121.0281 120.2265 117.9473 121.8262 121.5171 120.0578 118.4252 117.7148 118.0172 124.268 119.5646 119.6143 120.8211 118.385 119.7609 121.8541 111.1787 111.1837 110.8106 106.6806 108.4205 108.415 121.4783 112.5437 125.978 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 18 18 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 8 8 1 1 4 4 5 5 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 3 5 5 12 5 12 1 9 1 9 15 16 17 15 16 17 4 12 4 12 9 13 9 13 2 3 2 3 8 14 8 14 7 14 7 -0.0328 180.0224 -0.0081 179.9876 180.0049 0.0006 -179.9832 0.0113 0.0041 -180.0014 120.6978 -120.5979 0.0482 -59.2887 59.4157 -179.9383 0.0003 -179.9955 179.992 -0.0037 0.0051 180.0 -179.9863 0.0086 -180.0243 0.0339 -0.0327 180.0255 179.9882 -0.0114 -0.0063 179.9942 -0.0023 179.9973 -179.9971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 147.0828032 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.227809 0.000000 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-0.31819 -0.08857 -0.02675 0.05196 -0.04707 -0.04862 0.01637 -0.03826 -0.01119 -0.02598 -0.00805 -0.00245 -0.00527 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13091 0.86136 1.02424 0.90422 1.13739 1.42496 1.38665 0.31556 0.47769 0.49287 1.13229 0.85947 0.94710 0.88090 1.02230 1.17747 1.26980 0.24535 0.39392 0.52282 1.13244 0.85923 0.97148 0.83753 1.24901 1.13745 1.02666 0.37816 0.26654 0.36795 1.17433 0.81401 0.75625 0.36032 0.93138 0.90020 0.78344 -0.10945 -0.14594 0.22885 1.17428 0.81397 0.75447 0.41562 0.88869 0.93502 0.81762 -0.04866 -0.24847 0.23630 1.17437 0.81391 0.75241 0.57914 0.92158 0.95330 0.74513 0.13790 0.22820 0.21792 1.17443 0.81385 0.78489 0.28831 0.70922 0.97936 0.83718 0.04739 -0.03125 0.18168 1.17438 0.81401 0.75455 0.55752 0.93827 0.94159 0.73824 0.04784 0.11855 0.21522 1.17431 0.81412 0.75002 0.53045 0.92649 0.93611 0.78700 0.04258 0.14954 0.25653 1.17414 0.81433 0.72303 0.72479 0.92272 0.89553 0.93552 0.19736 0.18265 0.22815 1.17455 0.81384 0.80863 0.18769 0.92313 0.82016 0.73989 0.14283 0.10903 0.16782 0.51078 0.21053 0.50996 0.20668 0.51112 0.22814 0.50793 0.24856 0.50792 0.24857 0.51147 0.25451 0.46990 0.14595 0.3487 0.8262 -0.0151 0.8969 -61.2788 -59.7536 -64.0757 -8.8939 0.0972 0.0273 0.4239 1.9491 -2.3730 -8.8939 0.0972 0.0273 -52.4023 13.8550 0.0254 18.8509 17.8850 0.2520 0.5592 0.0991 -0.3458 -0.4166 -1482.6052 -566.2303 -69.8550 -98.7903 7.3202 29.4478 2.5092 6.6860 3.6349 -406.1944 -281.2769 -120.4486 2.8263 2.5471 11.2823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.0828032 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.375664 0.000000 6.462798 2.323813 0.000000 2.418181 4.875964 4.309560 0.000000 4.185963 2.404872 2.443994 2.471101 0.000000 3.684228 3.708681 2.898056 1.411694 1.420286 0.000000 1.409725 5.001017 5.077862 1.415639 2.776262 2.398222 0.000000 3.695681 2.773557 3.709529 2.872449 1.418520 2.461279 2.416411 0.000000 2.412865 4.181995 4.884562 2.493525 2.442847 2.828457 1.404948 1.408453 0.000000 2.852244 6.255132 5.301679 1.514290 3.876071 2.571057 2.550896 4.386217 3.868967 0.000000 5.669926 1.406357 1.256001 3.804114 1.484747 2.489633 4.260225 2.537321 3.817386 5.059032 0.000000 4.586861 4.043345 2.555226 2.177434 2.167402 1.095225 3.404859 3.441507 3.923273 2.802200 2.660379 0.000000 4.588882 2.410558 4.014375 3.964971 2.176682 3.447787 3.417223 1.092657 2.180512 5.478851 2.759090 4.334748 0.000000 2.626658 4.852036 5.860779 3.467880 3.448173 3.921485 2.166901 2.192212 1.093681 4.717674 4.724018 5.016524 2.545502 0.000000 2.831769 6.884474 6.018342 2.173376 4.517804 3.301559 2.871130 4.885022 4.212087 1.105127 5.737852 3.573765 5.958062 4.938554 0.000000 2.833568 6.883989 6.017397 2.173444 4.517524 3.301065 2.872042 4.885215 4.212788 1.105133 5.737345 3.572864 5.958264 4.939518 1.773061 0.000000 3.939208 6.341364 4.999389 2.166515 4.094947 2.677816 3.461048 4.907141 4.658630 1.102172 5.024173 2.452051 5.978810 5.602612 1.790492 1.790435 0.000000 7.331236 0.994622 2.380430 5.702758 3.256393 4.440451 5.942988 3.764130 5.172009 7.011351 1.962788 4.580285 3.374407 5.843672 7.662514 7.661849 6.980292 0.000000 2.3366467 0.6692043 0.5219189 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3055 LenP2D= 11024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.98D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -558.466365268624 -558.455412479609 0.010952789014 -558.616110941211 -0.160698461601 -558.572715198027 0.043395743184 -558.675694329806 -0.102979131779 -558.687033643637 -0.011339313831 -558.687524958094 -0.000491314457 -558.687647033514 -0.000122075420 -558.687650549014 -0.000003515500 -558.687654887555 -0.000004338541 -558.687654563936 0.000000323619 -558.687655036105 -0.000000472169 -558.687655043873 -0.000000007768 -558.687655058867 -0.000000014994 -558.687655060030 -0.000000001162 -558.687655060085 -0.000000000055 -558.687655060067 0.000000000018 -558.687655060 17 5.566993378508e+02 -2.464792391463e+03 7.718505717881e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31081931. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37169703e-01 3.25068875e-01 -5.94531930e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.058802798 0.007693640 -0.000651089 -0.009939004 0.029688938 -0.000321135 -0.020996429 -0.069150368 0.001161360 -0.002931771 -0.001403270 0.000056098 -0.008888429 -0.006707554 0.000182399 -0.002696545 -0.003870333 0.000081425 -0.043739767 -0.006938385 0.000492023 -0.005375996 0.011621868 -0.000111096 -0.002255309 0.005536944 -0.000056845 0.011173460 -0.008935724 0.000022911 0.016611832 0.045690082 -0.000801306 -0.000269558 0.000344031 -0.000005133 0.000314603 -0.001784625 0.000021023 0.003346163 0.001010894 -0.000041161 0.003170957 0.000711808 -0.001718045 0.003195323 0.000747436 0.001631952 -0.003876182 -0.000549074 0.000043875 0.004353854 -0.003706309 0.000012743 0.069150368 0.016498791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.697717541493 -558.697767625720 -0.000050084227 -558.697759852628 0.000007773092 -558.697785164835 -0.000025312207 -558.697790584004 -0.000005419168 -558.697790649360 -0.000000065357 -558.697790665172 -0.000000015812 -558.697790666270 -0.000000001098 -558.697790666349 -0.000000000079 -558.697790666360 -0.000000000011 -558.697790666358 0.000000000002 -558.697790666 11 5.560868994302e+02 -2.448139447471e+03 7.639126103353e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31080810. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 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 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 -24.286884 -18.815318 -18.769766 -10.043456 -10.004699 -9.943089 -9.940033 -9.932917 -9.932197 -9.930400 -9.906959 -1.115426 -1.019778 -0.939026 -0.809847 -0.730001 -0.712068 -0.643289 -0.612092 -0.570306 -0.542599 -0.491467 -0.472889 -0.447224 -0.418141 -0.414280 -0.411601 -0.401047 -0.390375 -0.376806 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105.841365 135.435195 5.560868994302D+02 PT317S 2018-01-16T14:39:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O O C C C C C C C C H H H H H H H -0.155855 -0.451414 -0.226459 0.306625 0.261166 -0.523867 0.214944 -0.300163 -0.367146 -0.798230 0.112430 0.278690 0.283354 0.260741 0.243510 0.243505 0.234017 0.384152 0.00000 -9.94309 -9.94003 -9.93292 -9.93220 -9.93040 -9.90696 -1.11543 -1.01978 -0.93903 -0.80985 -0.73000 -0.71207 -0.64329 -0.61209 -0.57031 -0.54260 -0.49147 -0.47289 -0.44722 -0.41814 -0.41428 -0.41160 -0.40105 -0.39038 -0.37681 -0.37264 -0.35589 -0.34609 -0.33850 -0.32500 -0.31357 -0.28075 -0.24711 -0.23960 -0.23701 -0.09635 -0.05854 -0.00585 0.02996 0.04211 0.09181 0.09527 0.10699 0.12874 0.13813 0.14446 0.15196 0.16302 0.16963 0.19146 0.20259 0.22980 0.23112 0.24299 0.25975 0.25995 0.26743 0.28567 0.28651 0.34070 0.34356 0.34859 0.35469 0.36304 0.37346 0.37629 0.38613 0.38808 0.40717 0.41933 0.44005 0.46503 0.46970 0.49315 0.50718 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13099 0.86132 1.02620 0.91616 1.10632 1.42075 1.38901 0.34783 0.48835 0.50592 1.13236 0.85938 0.95245 0.89327 1.01835 1.15617 1.27061 0.24310 0.39521 0.52127 1.13254 0.85916 0.97574 0.85873 1.26031 1.08969 1.02293 0.40570 0.26608 0.38051 1.17437 0.81401 0.75605 0.38559 0.92258 0.89506 0.77467 -0.10521 -0.15083 0.22796 1.17432 0.81400 0.75427 0.42902 0.88292 0.92736 0.81118 -0.06628 -0.23335 0.23892 1.17440 0.81393 0.75282 0.58721 0.91396 0.95161 0.74087 0.12528 0.22469 0.21893 1.17455 0.81384 0.78231 0.35485 0.67857 0.96964 0.82949 0.03986 -0.04281 0.19254 1.17440 0.81403 0.75489 0.56661 0.93001 0.93787 0.73666 0.05603 0.11440 0.21915 1.17434 0.81413 0.75078 0.53755 0.91896 0.93426 0.78205 0.04014 0.13860 0.25392 1.17418 0.81434 0.72314 0.72914 0.91458 0.88700 0.93493 0.19145 0.18029 0.22804 1.17464 0.81387 0.80665 0.23743 0.90625 0.80859 0.72507 0.14037 0.09797 0.17934 0.50973 0.21012 0.51047 0.20857 0.50878 0.23102 0.50592 0.24899 0.50592 0.24899 0.51003 0.26166 0.47206 0.14213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O O C C C C C C C C H H H H H H H -0.192849 -0.442170 -0.251380 0.305755 0.267646 -0.503698 0.207154 -0.304062 -0.344727 -0.777085 0.109810 0.280152 0.280955 0.260203 0.245086 0.245093 0.228309 0.385809 0.00000 1.22200161e-02 3.25159442e-01 -4.50004556e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0311 0.8265 -0.0114 0.8271 -62.2335 -59.9659 -64.4483 -9.0652 0.1032 0.0231 -0.0176 2.2500 -2.2324 -9.0652 0.1032 0.0231 -57.3182 14.4472 0.0370 20.5723 15.4359 0.3634 0.8660 0.0200 -0.3669 -0.4095 -1530.0435 -578.0596 -70.5338 -96.9329 7.3993 32.6890 2.5412 6.9456 3.7109 -420.2446 -290.4258 -122.8022 2.8679 2.6228 11.5740 0 -558.6977907 5.64E-9 2.561E-4 -0.0130727,1.672831,-1.6597584,-6.7397907,0.076733,0.0171522 C01 [X(C8H7F1O2)] 0.01222 0.3251594 -0.0045 @ 0.000298304 0.000091873 -0.000005613 -0.000100061 -0.000724112 -0.000022222 0.000217983 0.000869158 -0.000057353 0.000694338 -0.000032648 -0.000006913 0.000192248 -0.000104252 -0.000033704 -0.000131782 0.000002370 0.000001437 -0.000787573 -0.000285566 0.000007238 -0.000103198 0.000013486 -0.000005356 0.000450683 0.000230463 -0.000004381 -0.000341111 0.000395270 -0.000006657 -0.000289983 -0.000329321 0.000126779 -0.000057931 0.000019864 0.000000644 0.000009036 -0.000081982 0.000001190 -0.000077373 -0.000071043 0.000000391 -0.000025536 -0.000092228 0.000006621 -0.000029042 -0.000096894 0.000003860 0.000116800 -0.000021897 -0.000002598 -0.000035803 0.000217457 -0.000003365 147.0828032 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000242828 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7FO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 147.0828032 0 1 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13667.inp" -scrdir="/scratch/" chk=000242828-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 000242828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 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 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 (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| 0.000884 0.000269 0.004954 0.001324 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.722026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.4421542657 124 292 124 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.0828032 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.375663 0.000000 6.462797 2.323813 0.000000 2.418181 4.875964 4.309560 0.000000 4.185962 2.404872 2.443994 2.471100 0.000000 3.684227 3.708680 2.898055 1.411694 1.420285 0.000000 1.409724 5.001017 5.077861 1.415639 2.776262 2.398222 0.000000 3.695681 2.773557 3.709529 2.872449 1.418520 2.461278 2.416411 0.000000 2.412864 4.181995 4.884562 2.493526 2.442847 2.828458 1.404948 1.408453 0.000000 2.852244 6.255133 5.301680 1.514291 3.876072 2.571058 2.550897 4.386218 3.868968 0.000000 5.669926 1.406357 1.256000 3.804115 1.484748 2.489633 4.260226 2.537322 3.817387 5.059033 0.000000 4.586861 4.043345 2.555226 2.177433 2.167401 1.095225 3.404859 3.441507 3.923273 2.802200 2.660379 0.000000 4.588881 2.410558 4.014375 3.964972 2.176682 3.447786 3.417223 1.092657 2.180512 5.478852 2.759090 4.334748 0.000000 2.626658 4.852036 5.860779 3.467880 3.448173 3.921484 2.166900 2.192212 1.093680 4.717674 4.724018 5.016523 2.545502 0.000000 2.831769 6.884474 6.018342 2.173376 4.517803 3.301560 2.871130 4.885022 4.212087 1.105127 5.737852 3.573765 5.958062 4.938553 0.000000 2.833568 6.883989 6.017397 2.173443 4.517524 3.301065 2.872042 4.885215 4.212788 1.105132 5.737346 3.572864 5.958264 4.939517 1.773062 0.000000 3.939207 6.341364 4.999389 2.166515 4.094946 2.677817 3.461047 4.907141 4.658630 1.102172 5.024173 2.452051 5.978810 5.602612 1.790492 1.790435 0.000000 7.331236 0.994622 2.380430 5.702758 3.256394 4.440451 5.942988 3.764129 5.172009 7.011351 1.962788 4.580286 3.374407 5.843672 7.662514 7.661849 6.980292 0.000000 C8H7FO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.0828032 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 2.3366465 0.6692043 0.5219189 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= 3240 NPrTT= 16905 LenC2= 3055 LenP2D= 11024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.98D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -558.482743131598 -558.432936184736 0.049806946862 -558.603174687401 -0.170238502666 -558.551900645199 0.051274042202 -558.676625036606 -0.124724391406 -558.696992067195 -0.020367030589 -558.697664605470 -0.000672538275 -558.697856671215 -0.000192065745 -558.697863772761 -0.000007101545 -558.697864248778 -0.000000476017 -558.697804161950 0.000060086828 -558.697804160804 0.000000001146 -558.697804210857 -0.000000050053 -558.697804236850 -0.000000025993 -558.697804243497 -0.000000006647 -558.697804243625 -0.000000000128 -558.697804243645 -0.000000000020 -558.697804243641 0.000000000004 -558.697804244 18 5.560867711680e+02 -2.448139138521e+03 7.639124088434e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31081014. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31072848. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 3.02D+02 1.19D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 9.28D+01 3.09D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 5.38D-01 1.05D-01. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 3.89D-04 2.51D-03. 42 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 5.26D-08 2.51D-05. 10 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 1.15D-11 3.91D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 2.02D-15 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.376 -0.493 101.656 -0.002 0.001 42.138 255.170 15.506 221.095 -0.002 0.005 61.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476S 2018-01-16T14:41:56.000+01:00 -24.28689 -18.81532 -18.76977 -10.04346 -10.00471 -9.94310 -9.94004 -9.93293 -9.93221 -9.93041 -9.90696 -1.11543 -1.01978 -0.93903 -0.80985 -0.73000 -0.71207 -0.64329 -0.61209 -0.57031 -0.54260 -0.49147 -0.47289 -0.44723 -0.41814 -0.41428 -0.41160 -0.40105 -0.39038 -0.37681 -0.37265 -0.35589 -0.34610 -0.33850 -0.32501 -0.31358 -0.28075 -0.24711 -0.23960 -0.23701 -0.09635 -0.05855 -0.00585 0.02995 0.04211 0.09180 0.09526 0.10698 0.12874 0.13812 0.14446 0.15195 0.16301 0.16961 0.19145 0.20258 0.22979 0.23110 0.24299 0.25974 0.25993 0.26740 0.28566 0.28647 0.34070 0.34354 0.34858 0.35466 0.36304 0.37346 0.37627 0.38613 0.38807 0.40716 0.41927 0.44004 0.46503 0.46969 0.49315 0.50718 0.53371 0.55959 0.59870 0.60930 0.63041 0.64893 0.65536 0.68963 0.72365 0.78368 0.81658 0.82418 0.83778 0.87523 0.89775 0.90283 0.92574 0.96346 0.98708 1.00176 1.02982 1.04129 1.05856 1.07656 1.11592 1.18893 1.22578 1.26238 1.31015 1.42646 1.57241 1.71436 1.91467 22.23541 22.44821 22.53696 22.56212 22.60545 22.63950 22.68690 22.75957 41.45432 41.53804 52.97658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O O C C C C C C C C H H H H H H H -0.192849 -0.442163 -0.251385 0.305721 0.267622 -0.503700 0.207213 -0.304057 -0.344773 -0.777149 0.109826 0.280166 0.280970 0.260217 0.245105 0.245110 0.228322 0.385804 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F O O C C C C C C C C -0.192849 -0.056359 -0.251385 0.305721 0.267622 -0.223534 0.207213 -0.023087 -0.084556 -0.058613 0.109826 0.00000 9.68889335e-04 -3.25387918e-01 1.46199042e-06 1.33376040e+02 -4.93346391e-01 1.01656124e+02 -1.91904205e-03 6.99363851e-04 4.21375614e+01 -6.2022 -4.4161 0.0006 0.0010 0.0013 11.0894 66.5703 76.8316 106.2220 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 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 66.3647 76.6346 106.2173 171.9095 192.5377 261.7114 306.0223 333.3809 382.1021 441.9068 518.4525 521.3017 536.0238 574.0499 604.6476 683.6911 696.7333 738.6618 752.6263 838.0423 894.2395 935.3401 971.7178 989.0793 1043.7493 1051.2869 1107.8824 1138.0750 1176.6342 1232.5513 1262.7041 1326.1115 1391.4596 1404.8561 1412.3215 1462.1751 1467.9948 1490.8289 1592.2008 1618.2594 1643.2899 2990.4645 3069.9574 3102.8452 3153.7367 3168.0090 3189.2027 3532.7000 3.8974 1.1876 8.5675 5.8572 3.1701 3.9558 5.7330 10.0711 6.2229 2.9676 5.8263 2.6641 4.9574 5.4214 1.3547 5.3389 3.9727 5.4901 4.1058 1.4423 5.6394 1.3999 1.3547 1.6958 2.4180 1.5243 2.1852 1.5254 1.9416 3.0447 1.3698 2.5580 5.7329 1.3478 3.3426 1.0440 1.6391 1.7728 7.2257 6.9749 8.6522 1.0370 1.0974 1.1000 1.0924 1.0894 1.0973 1.0642 0.0101 0.0041 0.0570 0.1020 0.0692 0.1596 0.3163 0.6595 0.5353 0.3414 0.9227 0.4266 0.8392 1.0526 0.2918 1.4704 1.1362 1.7649 1.3703 0.5968 2.6570 0.7216 0.7537 0.9774 1.5520 0.9925 1.5802 1.1641 1.5838 2.7253 1.2868 2.6504 6.5398 1.5673 3.9283 1.3150 2.0811 2.3215 10.7926 10.7618 13.7660 5.4640 6.0938 6.2397 6.4018 6.4417 6.5758 7.8248 2.2226 0.0292 0.3732 1.7730 4.7499 2.1025 0.2629 3.4094 9.2030 4.7869 3.5445 30.6059 18.9303 41.0310 99.8843 3.0256 37.3506 16.0163 32.0829 34.3765 28.5221 13.7493 0.6560 53.3375 182.6704 9.3359 119.7559 84.5650 4.4768 35.4367 8.1346 105.1215 9.4697 17.0521 29.6941 14.2615 21.7465 64.1941 9.1008 81.7291 245.3025 18.3100 13.5998 12.5294 1.5722 1.2285 1.5155 47.4927 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.29 0.00 0.00 -0.26 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 -0.15 -0.33 -0.18 0.43 0.33 0.18 0.43 0.00 0.00 -0.20 0.00 0.00 0.27 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.37 0.33 -0.29 -0.37 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