Gaussian 09 GINC-KIMIK2125 CBGUSER 000075016 EM64L-G09RevD.01 10-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 172.52110319999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s8;s9s10;s8;s10;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16211.inp" -scrdir="/scratch/" chk=000075016.chk nprocshared=8 mem=31GB #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 000075016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 16 16 14 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 0 0 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 6 7 8 8 9 10 10 11 9 7 5 5 6 7 8 9 10 12 11 11 13 14 1.7216 1.3423 1.2545 1.2546 1.4204 1.395 1.3949 1.3947 1.3948 1.087 1.3949 1.3948 1.0862 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 5 5 7 2 2 6 6 6 10 1 1 7 8 8 11 9 9 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 6 6 7 8 8 6 9 9 10 12 12 7 11 11 11 13 13 10 14 14 122.067 118.9658 118.9671 120.2045 119.801 119.9945 119.9265 120.0688 120.0047 119.9995 122.0719 117.9286 120.2716 119.7316 119.9968 120.0005 120.0195 119.98 120.004 120.8238 119.1722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 8 8 5 5 7 7 2 2 6 6 6 6 12 12 1 1 7 7 8 8 13 13 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 2 9 2 9 10 12 10 12 1 11 1 11 11 13 11 13 10 14 10 14 9 14 9 14 -179.9899 -0.0041 -0.0115 179.9743 -0.0094 179.9858 -179.9953 0.0 -179.9906 0.0096 -0.0047 179.9955 -0.0173 179.9952 179.9875 0.0 0.0095 -179.9953 -179.9907 0.0046 -179.9828 0.009 0.0047 179.9966 -0.0095 179.9985 179.9953 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 14 14 14 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= 2926 NPrTT= 15117 LenC2= 2713 LenP2D= 9719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.48D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01422 0.01930 0.02153 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.09760 0.13806 0.16003 0.16036 0.20991 0.22325 0.23586 0.24992 0.25000 0.25295 0.26696 0.29582 0.35084 0.35156 0.35266 0.37985 0.41689 0.42663 0.43437 0.46195 0.46493 0.49888 0.51781 0.57286 0.75281 0.81863 RFO step: Lambda=-1.61100064D-05. 1 2 3 0.00219605 0.00000457 0.00000000 0.00001488 0.00001426 0.00001426 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.41258 2.61712 2.44225 2.42864 2.81341 2.67749 2.67192 2.66748 2.65594 2.06520 2.65749 2.67176 2.06605 2.06608 2.16648 2.03864 2.07804 2.13745 2.04913 2.09661 2.14033 2.06241 2.08044 2.09374 2.05506 2.13438 2.07780 2.09493 2.11046 2.10016 2.09487 2.08816 2.08496 2.08476 2.11347 3.13847 -0.00308 0.00242 -3.13913 -0.00007 3.14152 3.14148 -0.00012 -3.14152 0.00001 0.00011 -3.14154 0.00004 -3.14154 -3.14154 0.00006 -0.00005 3.14154 -3.14158 0.00001 -3.14158 0.00000 0.00000 3.14158 -0.00001 -3.14158 3.14159 0.00001 -0.00062 -0.00084 0.00052 0.00027 0.00045 0.00148 0.00082 0.00106 0.00068 -0.00012 0.00055 0.00039 0.00007 0.00015 0.00034 0.00043 -0.00076 -0.00004 0.00065 -0.00062 -0.00014 -0.00016 0.00030 0.00027 0.00031 -0.00058 0.00024 0.00002 -0.00026 0.00012 -0.00007 -0.00006 0.00018 0.00004 -0.00022 0.00028 0.00028 -0.00026 -0.00027 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00420 -0.00069 0.00132 0.00247 -0.00115 0.00315 0.00046 0.00201 0.00108 0.00006 0.00149 -0.00006 0.00016 0.00053 0.00160 0.00025 -0.00203 0.00051 0.00176 -0.00228 -0.00087 -0.00125 0.00212 0.00105 0.00296 -0.00401 0.00095 0.00115 -0.00210 0.00032 -0.00094 0.00063 0.00090 -0.00006 -0.00084 0.00281 0.00277 -0.00262 -0.00265 0.00003 0.00006 0.00006 0.00010 -0.00005 0.00000 -0.00009 -0.00003 -0.00001 -0.00003 -0.00004 -0.00006 0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00012 -0.00091 -0.00054 -0.00117 0.00071 0.00058 0.00077 0.00032 0.00032 -0.00033 -0.00008 0.00032 0.00000 -0.00005 -0.00083 0.00110 -0.00026 0.00003 0.00041 -0.00044 0.00014 -0.00015 0.00001 0.00026 0.00025 -0.00052 0.00022 -0.00053 0.00031 -0.00008 0.00040 -0.00032 -0.00006 0.00046 -0.00041 0.00005 0.00004 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00408 -0.00160 0.00078 0.00130 -0.00044 0.00373 0.00123 0.00233 0.00140 -0.00027 0.00141 0.00026 0.00016 0.00047 0.00083 0.00141 -0.00223 0.00054 0.00218 -0.00272 -0.00073 -0.00139 0.00213 0.00131 0.00321 -0.00452 0.00117 0.00063 -0.00180 0.00023 -0.00055 0.00031 0.00084 0.00041 -0.00125 0.00286 0.00281 -0.00266 -0.00270 0.00003 0.00006 0.00007 0.00011 -0.00005 0.00001 -0.00010 -0.00004 -0.00002 -0.00003 -0.00006 -0.00006 0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 3.40850 2.61552 2.44303 2.42994 2.81297 2.68122 2.67315 2.66980 2.65733 2.06493 2.65890 2.67202 2.06621 2.06655 2.16732 2.04005 2.07582 2.13799 2.05130 2.09389 2.13960 2.06102 2.08257 2.09505 2.05827 2.12986 2.07897 2.09556 2.10866 2.10039 2.09432 2.08847 2.08580 2.08516 2.11222 3.14133 -0.00027 -0.00024 3.14135 -0.00004 3.14158 3.14156 -0.00001 -3.14158 0.00002 0.00001 -3.14158 0.00002 -3.14157 3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 -3.14158 0.00001 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001484 0.000388 0.008089 0.002195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.513097e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 6 7 8 8 9 10 10 11 9 7 5 5 6 7 8 9 10 12 11 11 13 14 1.8059 1.3849 1.2924 1.2852 1.4888 1.4169 1.4139 1.4116 1.4055 1.0929 1.4063 1.4138 1.0933 1.0933 -DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0015|-DE/DX = 0.0008|-DE/DX = 0.0011|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0004|-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 3 3 4 5 5 7 2 2 6 6 6 10 1 1 7 8 8 11 9 9 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 6 6 7 8 8 6 9 9 10 12 12 7 11 11 11 13 13 10 14 14 124.1303 116.8056 119.0632 122.467 117.4064 120.1267 122.6318 118.1676 119.2007 119.9626 117.7464 122.291 119.0489 120.0307 120.9204 120.3304 120.0271 119.6425 119.4593 119.4479 121.0928 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002 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 3 3 4 4 5 5 8 8 5 5 7 7 2 2 6 6 6 6 12 12 1 1 7 7 8 8 13 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 2 9 2 9 10 12 10 12 1 11 1 11 11 13 11 13 10 14 10 14 9 14 9 179.8213 -0.1764 0.1386 180.141 -0.0038 179.9958 179.9938 -0.0067 -179.9961 0.0007 0.0062 -179.997 0.0025 -179.9968 180.0029 0.0036 -0.0027 179.9971 180.0007 0.0004 -179.9994 -0.0003 -0.0001 -180.001 -0.0003 -179.9995 179.9999 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 0 172.52110319999997 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s8;s9s10;s8;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 2.953083 0.000000 6.267265 4.033590 0.000000 5.243415 2.422128 2.195255 0.000000 5.145661 2.779949 1.254506 1.254636 0.000000 4.003078 2.369827 2.305892 2.306017 1.420379 0.000000 2.707372 1.342323 3.571530 2.731928 2.440698 1.394962 0.000000 4.511316 3.640358 2.723515 3.568289 2.435696 1.394909 2.416033 0.000000 1.721560 2.371327 4.721558 4.125810 3.716214 2.416006 1.394735 2.789768 0.000000 3.998145 4.132001 4.117679 4.721430 3.712970 2.415978 2.789679 1.394830 2.416001 0.000000 2.700252 3.641290 4.938883 4.943327 4.210064 2.789691 2.415845 2.415908 1.394888 1.394813 0.000000 5.597645 4.541027 2.454913 3.943398 2.696031 2.176561 3.414587 1.086961 3.876217 2.132429 3.386525 0.000000 4.854114 5.218156 4.775273 5.681307 4.587629 3.400405 3.875833 2.154339 3.400146 1.086155 2.153904 2.447410 0.000000 2.861303 4.530467 6.000351 6.011144 5.297017 3.876668 3.406454 3.395388 2.163640 2.146006 1.087058 4.270496 2.467447 0.000000 1.8086563 0.7189984 0.5144773 -10.04434 -10.00459 -9.99882 -9.96159 -9.95755 -9.95276 -9.22256 -7.04847 -7.03432 -7.03345 -1.17639 -1.15467 -0.98459 -0.87546 -0.83516 -0.77334 -0.72174 -0.67956 -0.60102 -0.58356 -0.52763 -0.50630 -0.49920 -0.49839 -0.46725 -0.44945 -0.44763 -0.44074 -0.39128 -0.38807 -0.38052 -0.35606 -0.33728 -0.30448 -0.28058 -0.27700 -0.26755 -0.25631 -0.23944 -0.14525 -0.08051 -0.06238 -0.03030 0.05295 0.06659 0.09936 0.10385 0.11952 0.12882 0.15356 0.18413 0.20447 0.22118 0.22508 0.22821 0.24511 0.28855 0.29102 0.29548 0.32652 0.33976 0.34742 0.35237 0.35420 0.35654 0.36480 0.36674 0.37989 0.45293 0.45947 0.47358 0.49518 0.51234 0.51367 0.53914 0.55941 0.58387 0.59525 0.63868 0.65525 0.66774 0.67543 0.69539 0.72762 0.72919 0.77703 0.80702 0.85703 0.87563 0.91165 0.91360 0.93997 0.96850 1.00075 1.03409 1.09097 1.12467 1.14257 1.22573 1.35730 1.39522 1.56366 1.77757 1.93078 5.84041 5.87174 5.87488 8.81876 22.18131 22.48940 22.51637 22.59775 22.60411 22.73440 31.33588 41.45728 41.57276 52.96270 217.73363 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|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 -100.74195 -24.31963 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-0.20367 0.82845 0.02116 0.00140 -0.00763 0.00000 0.01695 -0.00739 0.04153 0.02538 0.00231 0.01052 0.00366 0.00278 0.01573 0.00122 0.00149 0.00004 -0.00012 0.00768 0.00016 0.00045 0.00042 0.00036 0.00094 -0.00089 0.00353 -0.00081 0.00216 -0.00028 0.00196 0.00444 0.00000 0.00000 0.00071 -0.00829 -0.00453 -0.00059 -0.01522 -0.00430 0.00182 -0.00755 -0.01782 0.00061 0.01172 -0.02514 -0.00002 -0.01187 0.02212 -0.08526 -0.00006 0.03422 0.04219 -0.13324 0.02741 -0.00001 0.12756 0.00000 -0.01183 0.00000 0.00000 0.00174 -0.00002 0.02178 0.00001 0.00006 -0.00010 -0.30063 0.00977 0.00004 -0.79973 -0.43654 -0.00835 -0.51359 -0.00932 0.01692 -0.60446 0.84925 0.00111 -0.05784 -1.29763 -0.00504 1.20513 -0.00079 -1.82308 -0.21715 0.61452 0.98740 1.88977 0.00512 0.00024 -0.28903 -0.36014 0.18898 -0.00014 0.98233 -0.99485 -0.76221 -0.00247 -1.92716 1.12046 -1.37162 2.50822 -0.25761 0.00045 0.30442 0.00048 0.65332 -0.00039 -0.54141 0.05532 0.57743 0.27253 -0.35427 -1.26422 -0.00065 0.31223 -0.70434 -1.60994 -1.08393 -1.23416 -0.36837 -1.08825 -3.33408 -0.13574 -2.81776 -0.43530 0.04720 -0.40722 0.00003 -0.03158 -0.08995 -0.32742 -0.09374 -0.04289 -0.17576 -0.00520 -0.03653 -0.06608 -0.05727 -0.03814 0.00481 -0.04556 -0.06705 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22402 0.97466 1.00965 1.09393 0.92287 1.79098 1.79495 1.80243 0.22771 0.22720 0.22739 0.78046 0.83268 0.91907 0.67424 0.74694 0.94869 1.13098 0.86126 1.03171 0.90786 1.43640 1.11112 1.38150 0.46310 0.30501 0.48226 1.13268 0.85888 0.98584 0.92144 1.11557 1.15798 1.04599 0.29913 0.31668 0.36221 1.13270 0.85883 0.98929 0.92318 1.37603 0.91153 1.02594 0.42423 0.17424 0.35418 1.15951 0.83051 0.89708 0.58224 1.01331 0.97196 0.98988 0.16735 0.05708 0.30546 1.17422 0.81400 0.76777 0.28683 0.81438 0.95051 0.88059 -0.04584 -0.12560 0.23052 1.17435 0.81389 0.78171 0.20702 0.96137 0.73078 0.85466 -0.07450 0.04280 0.15751 1.17435 0.81406 0.75813 0.53517 0.96169 0.92391 0.74573 0.12153 0.09285 0.20604 1.17428 0.81400 0.74583 0.65025 0.86134 0.90775 0.86059 -0.01336 0.05688 0.26784 1.17436 0.81414 0.75625 0.51844 0.91457 0.95487 0.76257 -0.07478 0.12918 0.23178 1.17438 0.81404 0.75963 0.51122 0.96731 0.90370 0.75062 0.15030 -0.04229 0.20656 0.50802 0.19197 0.51598 0.22976 0.51265 0.21510 -4.2313 -3.8512 0.0004 5.7215 -76.4965 -66.1248 -67.8158 1.5838 0.0017 0.0011 -6.3508 4.0209 2.3298 1.5838 0.0017 0.0011 14.2644 -45.4887 -0.0030 8.8096 -15.5611 0.0017 26.9345 -1.1481 -0.0002 0.0006 -1708.8051 -679.3910 -65.8915 98.2596 0.0167 77.4355 -0.0017 0.0042 -0.0025 -385.8690 -281.2127 -139.7743 0.0101 0.0039 24.2629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.52110319999997 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s8;s9s10;s8;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 2.963843 0.000000 6.442879 4.249113 0.000000 5.463405 2.647809 2.277228 0.000000 5.325164 2.964232 1.292381 1.285180 0.000000 4.099440 2.457997 2.371108 2.393141 1.488794 0.000000 2.780128 1.384921 3.679508 2.874599 2.547302 1.416866 0.000000 4.621050 3.736913 2.724341 3.646498 2.480639 1.413921 2.453097 0.000000 1.805860 2.399201 4.810009 4.282979 3.824788 2.439574 1.411569 2.815209 0.000000 4.103822 4.211154 4.129778 4.830313 3.780818 2.441201 2.827012 1.405462 2.435612 0.000000 2.789383 3.696554 4.999925 5.092482 4.313343 2.825592 2.451569 2.445638 1.406281 1.413833 0.000000 5.713178 4.606172 2.323533 3.912293 2.631982 2.152273 3.427095 1.092856 3.907489 2.193341 3.450361 0.000000 4.962640 5.304331 4.767776 5.785122 4.649859 3.432834 3.920315 2.169910 3.425133 1.093308 2.173308 2.536492 0.000000 2.912451 4.562639 6.068046 6.164562 5.406664 3.918825 3.435535 3.441806 2.164431 2.188797 1.093322 4.367294 2.519227 0.000000 1.7423591 0.6764965 0.4872966 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2926 NPrTT= 15117 LenC2= 2700 LenP2D= 9612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.88D-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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -994.419281018886 -994.343869302508 0.075411716378 -994.660218731096 -0.316349428588 -994.501989904871 0.158228826225 -994.671295867477 -0.169305962606 -994.715841762034 -0.044545894556 -994.716512142111 -0.000670380078 -994.716726105574 -0.000213963463 -994.716734115870 -0.000008010296 -994.716744000912 -0.000009885043 -994.716743978994 0.000000021918 -994.716744048326 -0.000000069332 -994.716744057176 -0.000000008850 -994.716744165719 -0.000000108543 -994.716744168511 -0.000000002792 -994.716744168711 -0.000000000201 -994.716744168722 -0.000000000011 -994.716744168713 0.000000000009 -994.716744169 18 9.920130234123e+02 -3.700857879863e+03 1.037512857987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078067. IVT= 66442 IEndB= 66442 NGot= 4160749568 MDV= 4130648002 LenX= 4130648002 LenY= 4130632185 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. -1.66474093e+00 -1.51516237e+00 1.74204670e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 9 8 8 7 6 6 6 6 6 6 1 1 1 -0.028446762 0.027702053 -0.000003789 -0.007707075 0.035048230 0.000007617 0.031543201 -0.042535395 0.000018084 0.010513196 0.046825672 0.000003357 0.006243656 0.003245539 -0.000034986 -0.015008734 -0.012927648 -0.000001134 -0.003783869 -0.011508647 -0.000006288 0.002309706 -0.018192568 0.000011107 0.009727750 -0.015896451 0.000007337 0.001756646 -0.005841422 -0.000011557 -0.008429910 -0.006198521 0.000011170 0.007955877 0.003049290 0.000002962 -0.001004775 -0.004660023 -0.000002269 -0.005668908 0.001889892 -0.000001611 0.046825672 0.015056897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.730541628402 -994.731534666590 -0.000993038188 -994.731541283176 -0.000006616586 -994.731521361640 0.000019921536 -994.731545587876 -0.000024226236 -994.731548197363 -0.000002609487 -994.731586069087 -0.000037871724 -994.731586162002 -0.000000092916 -994.731586091083 0.000000070920 -994.731586154600 -0.000000063517 -994.731586183829 -0.000000029230 -994.731586186119 -0.000000002290 -994.731586186219 -0.000000000100 -994.731586186243 -0.000000000024 -994.731586186234 0.000000000009 -994.731586186 15 9.911612973251e+02 -3.666502387495e+03 1.020931979737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078067. IVT= 66442 IEndB= 66442 NGot= 4160749568 MDV= 4130648002 LenX= 4130648002 LenY= 4130632185 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. (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 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 -100.739377 -24.317951 -18.816534 -18.814992 -14.231052 -10.051134 -10.012845 -10.008993 -9.968982 -9.963477 -9.960770 -9.218075 -7.044525 -7.029908 -7.029228 -1.154293 -1.127537 -0.971669 -0.860540 -0.815733 -0.761392 -0.720874 -0.673405 -0.599069 -0.580845 -0.526628 -0.499345 -0.491678 -0.488769 -0.465892 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105.838681 135.434550 561.923984 9.911612973251D+02 PT450.700S 2017-06-10T14:42:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F O O N C C C C C C H H H 0.058305 -0.111202 -0.196399 -0.170134 0.025611 0.252625 0.350394 -0.333462 -0.325408 -0.181386 -0.195464 0.300010 0.254257 0.272253 0.00000 -10.05113 -10.01285 -10.00899 -9.96898 -9.96348 -9.96077 -9.21807 -7.04453 -7.02991 -7.02923 -1.15429 -1.12754 -0.97167 -0.86054 -0.81573 -0.76139 -0.72087 -0.67341 -0.59907 -0.58084 -0.52663 -0.49935 -0.49168 -0.48877 -0.46589 -0.45077 -0.43773 -0.43433 -0.39486 -0.38393 -0.37324 -0.35626 -0.33023 -0.30085 -0.28292 -0.28072 -0.27112 -0.25968 -0.25091 -0.15503 -0.08726 -0.07471 -0.06365 0.02104 0.05335 0.06890 0.09331 0.10602 0.11754 0.13608 0.16285 0.19548 0.20335 0.21705 0.22633 0.22767 0.28941 0.29024 0.29575 0.31399 0.32645 0.33254 0.34455 0.34883 0.35535 0.35924 0.36254 0.37606 0.43788 0.45755 0.46373 0.49311 0.49694 0.50913 0.53231 0.55175 0.56257 0.58058 0.62529 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-0.00480 0.76983 0.00061 0.49060 0.18016 -0.00259 0.39797 -0.71674 -1.17698 -0.00170 -1.40245 -1.99858 0.42853 2.68480 -0.16516 -0.00192 0.70747 0.00101 0.68473 0.00616 -0.62046 0.08163 0.42465 0.20630 -0.46785 0.00007 -1.23105 0.32116 0.70010 -1.82540 -0.66187 0.89836 0.28880 -1.53212 -3.28877 0.29046 -2.67548 -0.51720 0.10950 -0.30483 -0.00002 0.03181 -0.09223 -0.32437 -0.08864 -0.05453 -0.17228 -0.00010 -0.01962 -0.07335 -0.04396 -0.03401 0.00574 -0.03584 -0.06631 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22399 0.97494 1.00995 1.09568 0.92425 1.79023 1.79416 1.80262 0.22814 0.22764 0.22762 0.76611 0.81783 0.91853 0.69874 0.76956 0.96371 1.13102 0.86124 1.03288 0.91378 1.43779 1.08499 1.38658 0.47367 0.31875 0.48888 1.13277 0.85881 0.99193 0.93188 1.13982 1.10015 1.04433 0.32718 0.30284 0.37178 1.13279 0.85877 0.99623 0.92998 1.36187 0.89356 1.02238 0.42854 0.18539 0.35756 1.15966 0.83048 0.89510 0.64090 0.98927 0.95089 0.96929 0.17475 0.05213 0.31047 1.17435 0.81403 0.76460 0.35736 0.78557 0.93418 0.86638 -0.05759 -0.14238 0.23832 1.17444 0.81393 0.77818 0.27216 0.94590 0.71193 0.84762 -0.08502 0.03273 0.16723 1.17439 0.81406 0.75877 0.55521 0.96100 0.91080 0.74158 0.11279 0.08814 0.21084 1.17442 0.81402 0.74357 0.67689 0.83156 0.88612 0.84706 -0.02838 0.04811 0.26606 1.17439 0.81417 0.75595 0.53193 0.90498 0.94980 0.75937 -0.06177 0.12992 0.23317 1.17442 0.81407 0.75997 0.52799 0.96284 0.89399 0.74715 0.14595 -0.03542 0.21148 0.50348 0.19656 0.51206 0.23566 0.50885 0.21954 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F O O N C C C C C C H H H 0.022459 -0.129581 -0.201480 -0.167066 0.027055 0.265188 0.340890 -0.327588 -0.259418 -0.191902 -0.202423 0.299967 0.252281 0.271617 0.00000 -1.53171492e+00 -1.57702184e+00 -1.85619150e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8932 -4.0084 -0.0047 5.5879 -76.4596 -66.5527 -68.4252 2.2923 -0.0169 0.0005 -5.9804 3.9265 2.0540 2.2923 -0.0169 0.0005 17.9796 -46.6131 -0.0053 9.6337 -16.5363 -0.0418 28.0066 -1.5073 -0.0021 0.0050 -1802.0492 -710.6600 -66.9827 115.1821 -0.1824 94.0822 -0.0013 -0.0288 -0.0096 -405.8046 -298.0773 -145.4684 -0.0064 -0.0275 29.2425 0 -994.7315862 5.927E-9 5.269E-4 -4.4463093,2.9192342,1.5270751,1.7042698,-0.0125533,0.0003878 C01 [X(C6H3Cl1F1N1O2)] -1.5317149 -1.5770218 -0.0018562 @ 0.000431045 -0.000444457 0.000001609 -0.000122731 -0.000828811 -0.000011673 0.000382189 -0.000378449 -0.000254185 -0.000369497 0.000352800 -0.000247792 0.000487072 -0.000067125 0.000714784 0.001493249 0.000061920 -0.000171932 -0.000099383 0.001537189 -0.000024089 0.000309549 -0.000008012 -0.000035627 -0.001576856 0.001032233 0.000016523 -0.000328296 -0.000695785 0.000013354 -0.000100719 -0.000077640 -0.000003446 -0.000376389 -0.000266102 0.000001783 -0.000025011 -0.000066467 0.000002403 -0.000104221 -0.000151294 -0.000001711 172.52110319999997 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s8;s9s10;s8;s10;s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000075016 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H3ClFNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.52110319999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s8;s9s10;s8;s10;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16052.inp" -scrdir="/scratch/" chk=000075016-Freq.chk nprocshared=8 mem=31GB #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 000075016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 16 16 14 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 0 0 2 0 0 0 0 0 0 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 (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| 0.001564 0.000517 0.007813 0.002653 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.548558e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.6775700903 124 288 124 44 44 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.52110319999997 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s8;s9s10;s8;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 2.963843 0.000000 6.442879 4.249113 0.000000 5.463404 2.647808 2.277228 0.000000 5.325164 2.964232 1.292380 1.285179 0.000000 4.099440 2.457997 2.371108 2.393141 1.488795 0.000000 2.780128 1.384920 3.679508 2.874598 2.547303 1.416866 0.000000 4.621049 3.736912 2.724341 3.646497 2.480639 1.413921 2.453097 0.000000 1.805860 2.399202 4.810009 4.282978 3.824788 2.439573 1.411569 2.815209 0.000000 4.103822 4.211154 4.129778 4.830313 3.780818 2.441201 2.827013 1.405462 2.435613 0.000000 2.789383 3.696553 4.999926 5.092482 4.313343 2.825591 2.451568 2.445639 1.406280 1.413834 0.000000 5.713178 4.606172 2.323533 3.912293 2.631982 2.152273 3.427095 1.092856 3.907489 2.193341 3.450362 0.000000 4.962640 5.304330 4.767776 5.785121 4.649859 3.432833 3.920314 2.169910 3.425132 1.093308 2.173308 2.536492 0.000000 2.912451 4.562639 6.068046 6.164561 5.406664 3.918825 3.435535 3.441806 2.164431 2.188797 1.093321 4.367294 2.519227 0.000000 C6H3ClFNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.52110319999997 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s8;s9s10;s8;s10;s11;/rC:;;;;;;;;;;;;;; 1.7423593 0.6764966 0.4872967 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= 2926 NPrTT= 15117 LenC2= 2700 LenP2D= 9612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.88D-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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -994.424247499352 -994.267488597053 0.156758902298 -994.603131791320 -0.335643194267 -994.050325909846 0.552805881474 -994.681547563229 -0.631221653383 -994.725841562561 -0.044293999332 -994.730864652152 -0.005023089591 -994.731493529060 -0.000628876908 -994.731514997018 -0.000021467958 -994.731523617091 -0.000008620073 -994.731590672876 -0.000067055786 -994.731590549049 0.000000123827 -994.731590439007 0.000000110042 -994.731590447362 -0.000000008355 -994.731590954772 -0.000000507410 -994.731590957679 -0.000000002906 -994.731590957749 -0.000000000071 -994.731590957800 -0.000000000050 -994.731590957782 0.000000000017 -994.731590958 19 9.911612591064e+02 -3.666502540892e+03 1.020932120738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078267. IVT= 66642 IEndB= 66642 NGot= 4160749568 MDV= 4130647802 LenX= 4130647802 LenY= 4130631985 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 4160749300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31046233. 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.82D-15 2.22D-09 XBig12= 3.47D+02 1.30D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.82D-15 2.22D-09 XBig12= 1.87D+02 4.08D+00. 42 vectors produced by pass 2 Test12= 7.82D-15 2.22D-09 XBig12= 9.03D-01 2.13D-01. 42 vectors produced by pass 3 Test12= 7.82D-15 2.22D-09 XBig12= 1.96D-03 6.28D-03. 42 vectors produced by pass 4 Test12= 7.82D-15 2.22D-09 XBig12= 6.83D-07 1.20D-04. 12 vectors produced by pass 5 Test12= 7.82D-15 2.22D-09 XBig12= 5.72D-11 9.60D-07. 2 vectors produced by pass 6 Test12= 7.82D-15 2.22D-09 XBig12= 1.48D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 224 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.583 3.939 105.363 -0.011 0.002 32.999 266.251 35.299 278.721 -0.046 -0.014 46.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT262.800S 2017-06-10T14:43:50.000+02:00 -100.73938 -24.31796 -18.81652 -18.81499 -14.23106 -10.05114 -10.01284 -10.00900 -9.96898 -9.96347 -9.96077 -9.21807 -7.04453 -7.02991 -7.02923 -1.15430 -1.12754 -0.97167 -0.86054 -0.81573 -0.76139 -0.72087 -0.67340 -0.59907 -0.58084 -0.52663 -0.49934 -0.49168 -0.48877 -0.46589 -0.45077 -0.43772 -0.43433 -0.39486 -0.38393 -0.37323 -0.35626 -0.33023 -0.30085 -0.28292 -0.28072 -0.27111 -0.25968 -0.25091 -0.15503 -0.08726 -0.07471 -0.06364 0.02104 0.05335 0.06891 0.09330 0.10603 0.11753 0.13606 0.16283 0.19547 0.20335 0.21708 0.22645 0.22767 0.28937 0.29023 0.29576 0.31399 0.32642 0.33254 0.34456 0.34881 0.35536 0.35922 0.36251 0.37604 0.43785 0.45752 0.46367 0.49304 0.49693 0.50916 0.53230 0.55171 0.56252 0.58051 0.62522 0.65313 0.65650 0.66643 0.69220 0.72198 0.72817 0.77368 0.80663 0.84993 0.87191 0.90679 0.91261 0.94002 0.94603 1.00201 1.03416 1.08633 1.11701 1.13620 1.22056 1.34661 1.38507 1.53525 1.72738 1.91396 5.84286 5.87462 5.87575 8.77441 22.17491 22.48508 22.50774 22.58056 22.59198 22.71044 31.32011 41.43353 41.53845 52.95395 217.67649 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F O O N C C C C C C H H H 0.022540 -0.129573 -0.201470 -0.166954 0.026933 0.265185 0.341066 -0.327510 -0.259668 -0.191912 -0.202461 0.299939 0.252280 0.271605 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl F O O N C C C C C C 0.022540 -0.129573 -0.201470 -0.166954 0.026933 0.265185 0.341066 -0.027571 -0.259668 0.060368 0.069144 0.00000 -1.21203085e+00 1.83403118e+00 1.85673287e-03 1.28583206e+02 3.93865576e+00 1.05362990e+02 -1.14928384e-02 1.51322483e-03 3.29987467e+01 -26.9484 -13.7014 -11.4512 -6.4291 -0.0013 0.0020 0.0024 86.9649 176.0569 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 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 -26.8732 86.9627 176.0538 189.8612 258.1147 264.5082 339.3546 364.9775 402.2767 466.0560 531.3456 549.2991 581.1089 669.5642 696.3965 718.3704 789.6466 798.9552 828.8646 927.5443 988.5302 1066.8425 1086.7026 1163.7393 1197.6014 1202.2619 1221.3826 1373.8862 1384.4533 1429.8283 1452.9478 1584.3971 1595.1615 3164.3940 3180.6283 3192.3977 14.2226 17.8104 17.6637 4.9284 6.5550 13.6314 16.2393 10.5945 9.8864 5.5351 3.8208 8.8307 7.8748 8.6058 11.2436 3.7890 7.4685 1.4822 8.7977 1.3593 1.3256 2.1030 7.3481 1.3587 3.3640 2.3015 3.0382 8.1215 10.6250 2.3874 3.8846 8.0200 7.7531 1.0880 1.0931 1.0989 0.0061 0.0794 0.3226 0.1047 0.2573 0.5619 1.1019 0.8315 0.9426 0.7084 0.6356 1.5699 1.5668 2.2731 3.2127 1.1520 2.7438 0.5574 3.5611 0.6890 0.7632 1.4103 5.1126 1.0842 2.8427 1.9600 2.6703 9.0321 11.9988 2.8757 4.8316 11.8619 11.6235 6.4188 6.5156 6.5987 0.3368 0.5224 1.0467 0.6297 0.1655 0.6704 0.5759 0.4913 1.8298 3.4440 0.1382 3.2037 7.0977 0.1014 53.4290 37.8719 1.7251 48.1354 26.0861 0.4082 1.9585 23.8304 38.9168 10.9158 161.3305 94.6952 29.7729 56.6164 13.8988 3.9490 160.8556 0.0352 19.2199 4.0964 2.0920 4.9629 17 9 8 8 7 6 6 6 6 6 6 1 1 1 0.00 0.00 0.08 0.00 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