Gaussian 09 GINC-KIMIK2025 CBGUSER 000185081 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.52840319999996 0 1 AuxInfo=1/0/N:10,7,11,8,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFONNC3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s6;s2s6;s3s7;s8;s1s9s10;s7;s10;s4;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27705.inp" -scrdir="/scratch/" chk=000185081.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 000185081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 19 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 8 9 17 5 6 14 15 16 7 8 9 12 10 11 11 13 1.7065 1.3371 1.3669 0.9922 1.4439 1.4325 1.0392 1.0294 1.0306 1.4053 1.4223 1.4026 1.0864 1.3925 1.4072 1.3958 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 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 9 5 5 6 4 4 15 4 4 7 6 6 9 2 2 6 3 3 7 8 8 11 1 1 9 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 6 14 14 15 16 16 7 8 8 9 12 12 6 10 10 7 11 11 11 13 13 9 10 10 112.1018 115.1492 107.9382 111.9038 108.1898 106.4626 104.9446 123.3023 118.7636 117.5579 119.5629 120.7943 119.6279 119.5251 117.4668 123.0081 122.7739 115.4966 121.7292 118.6192 121.117 120.2638 119.76 120.7381 119.501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 6 6 14 14 5 5 14 14 4 4 8 8 4 4 7 7 6 6 12 12 2 2 6 6 3 3 7 7 8 8 13 13 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 5 5 5 5 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 11 15 16 15 16 7 8 7 8 9 12 9 12 2 10 2 10 3 11 3 11 11 13 11 13 1 10 1 10 1 9 1 9 -0.8535 178.9341 -62.606 -174.949 171.58 59.2369 21.7387 -165.4822 145.4827 -41.7381 171.3248 -10.0894 -1.5357 177.0501 8.4399 -171.5277 -178.3655 1.6669 -179.7356 0.4899 1.662 -178.1126 179.3698 -0.5197 -0.662 179.4485 0.4179 -179.2411 -179.7921 0.5489 179.8834 -0.4611 -0.2261 179.4295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 3403 NPrTT= 17268 LenC2= 3146 LenP2D= 11052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.33D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.00871 0.01281 0.01793 0.01878 0.01997 0.02002 0.02033 0.02048 0.02059 0.02094 0.02130 0.02168 0.02539 0.13937 0.15866 0.16009 0.16078 0.16326 0.17069 0.21455 0.23293 0.23789 0.24887 0.24989 0.25064 0.25804 0.27163 0.31931 0.34436 0.35303 0.40520 0.40984 0.41440 0.41946 0.42804 0.43345 0.44920 0.45846 0.46280 0.48458 0.49239 0.52015 0.52244 0.69008 RFO step: Lambda=-5.31822658D-07. 1 2 3 0.00229023 0.00000892 0.00000000 0.00000775 0.00000526 0.00000526 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.42270 2.68739 2.64781 1.86938 2.64135 2.64162 1.93269 1.93296 1.93353 2.67620 2.68179 2.67435 2.07014 2.63867 2.67528 2.66351 2.06530 1.92712 2.11080 2.11176 2.06035 2.01302 2.01503 2.02279 2.15078 2.08749 2.04492 2.10895 2.05241 2.12182 2.04405 2.08907 2.15007 2.13183 2.05668 2.09468 2.07075 2.09789 2.11454 2.09848 2.08771 2.09699 0.00453 -3.13782 -1.93793 1.91028 1.22924 -1.20573 0.01395 -3.12914 3.13070 -0.01239 3.13921 -0.00292 -0.00092 3.14014 0.00269 -3.13950 -3.14031 0.00068 3.14145 0.00063 0.00041 -3.14041 3.14084 -0.00052 -0.00013 -3.14149 0.00024 -3.14090 3.14110 -0.00005 -3.14135 -0.00020 0.00001 3.14117 0.00024 0.00031 0.00003 0.00001 0.00024 0.00018 0.00004 0.00010 0.00005 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00010 0.00000 -0.00010 0.00005 0.00004 -0.00005 0.00011 -0.00007 -0.00004 0.00000 0.00002 -0.00003 -0.00002 -0.00004 0.00006 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00002 -0.00003 0.00004 -0.00003 -0.00002 0.00005 0.00001 -0.00001 -0.00005 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00005 0.00043 0.00005 -0.00036 -0.00007 -0.00012 -0.00012 -0.00040 0.00021 0.00009 -0.00002 0.00002 0.00001 -0.00015 0.00001 0.00001 -0.00030 0.00058 -0.00047 0.00008 0.00100 0.00076 0.00145 -0.00005 0.00011 -0.00005 0.00000 -0.00018 0.00018 -0.00004 0.00006 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00013 0.00009 -0.00239 -0.00204 0.00610 0.00135 -0.00233 -0.00709 -0.00453 -0.00494 0.00366 0.00324 0.00038 0.00008 0.00079 0.00048 -0.00014 -0.00025 -0.00053 -0.00064 -0.00002 -0.00038 0.00029 -0.00006 -0.00005 0.00010 0.00007 0.00022 -0.00025 -0.00056 0.00009 -0.00022 0.00006 0.00037 -0.00009 0.00022 0.00031 0.00034 -0.00011 0.00001 0.00008 0.00016 0.00017 0.00009 0.00013 -0.00014 -0.00008 0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00004 0.00008 -0.00001 0.00033 -0.00024 0.00060 -0.00009 -0.00009 0.00020 -0.00020 0.00000 -0.00004 0.00017 -0.00014 -0.00001 -0.00014 0.00016 -0.00002 0.00005 -0.00003 -0.00022 0.00014 0.00008 -0.00007 -0.00006 0.00013 -0.00126 -0.00112 0.00327 0.00277 -0.00096 -0.00146 -0.00264 -0.00103 0.00147 0.00309 0.00096 0.00163 -0.00062 0.00005 -0.00135 -0.00098 0.00017 0.00055 0.00034 0.00019 -0.00036 -0.00050 0.00036 0.00014 -0.00002 -0.00025 -0.00020 0.00021 -0.00006 0.00035 -0.00002 -0.00043 0.00020 -0.00021 0.00078 0.00030 0.00031 0.00005 -0.00028 0.00009 0.00006 -0.00003 -0.00027 0.00008 0.00001 -0.00001 0.00002 0.00001 -0.00013 -0.00003 -0.00003 -0.00022 0.00054 -0.00016 -0.00018 0.00160 0.00068 0.00136 0.00014 -0.00009 -0.00005 -0.00004 -0.00001 0.00004 -0.00006 -0.00008 0.00014 -0.00004 0.00008 -0.00004 -0.00023 0.00015 0.00008 -0.00003 -0.00019 0.00022 -0.00365 -0.00316 0.00937 0.00411 -0.00329 -0.00855 -0.00717 -0.00597 0.00513 0.00633 0.00134 0.00171 0.00016 0.00053 -0.00149 -0.00123 -0.00036 -0.00010 0.00031 -0.00019 -0.00007 -0.00057 0.00032 0.00025 0.00005 -0.00003 -0.00045 -0.00035 0.00003 0.00013 0.00004 -0.00006 0.00011 0.00001 3.42348 2.68769 2.64813 1.86944 2.64107 2.64171 1.93275 1.93293 1.93326 2.67628 2.68180 2.67434 2.07015 2.63868 2.67514 2.66348 2.06527 1.92690 2.11134 2.11160 2.06017 2.01462 2.01571 2.02414 2.15092 2.08740 2.04487 2.10892 2.05241 2.12186 2.04399 2.08898 2.15021 2.13179 2.05675 2.09464 2.07052 2.09804 2.11462 2.09845 2.08752 2.09721 0.00088 -3.14098 -1.92855 1.91440 1.22595 -1.21428 0.00678 -3.13511 3.13583 -0.00606 3.14055 -0.00121 -0.00075 3.14068 0.00120 -3.14073 -3.14067 0.00058 -3.14142 0.00044 0.00034 -3.14098 3.14116 -0.00027 -0.00008 -3.14152 -0.00020 -3.14125 3.14113 0.00008 -3.14131 -0.00026 0.00013 3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000066 0.009303 0.002289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.456048e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 8 9 17 5 6 14 15 16 7 8 9 12 10 11 11 13 1.8112 1.4221 1.4012 0.9892 1.3977 1.3979 1.0227 1.0229 1.0232 1.4162 1.4191 1.4152 1.0955 1.3963 1.4157 1.4095 1.0929 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-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 9 5 5 6 4 4 15 4 4 7 6 6 9 2 2 6 3 3 7 8 8 11 1 1 9 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 6 14 14 15 16 16 7 8 8 9 12 12 6 10 10 7 11 11 11 13 13 9 10 10 110.416 120.9399 120.995 118.0495 115.3377 115.4528 115.8971 123.2305 119.6043 117.1652 120.8342 117.5946 121.5712 117.1153 119.6946 123.1901 122.1448 117.8388 120.0164 118.6453 120.2003 121.1544 120.2343 119.6169 120.1489 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 6 6 14 14 5 5 14 14 4 4 8 8 4 4 7 7 6 6 12 12 2 2 6 6 3 3 7 7 8 8 13 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 9 9 5 5 5 5 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 11 15 16 15 16 7 8 7 8 9 12 9 12 2 10 2 10 3 11 3 11 11 13 11 13 1 10 1 10 1 9 1 0.2598 -179.7837 -111.0351 109.4513 70.4303 -69.0834 0.7993 -179.2867 179.376 -0.71 179.8634 -0.167 -0.0526 179.917 0.1544 -179.8803 -179.9264 0.0388 -180.0082 0.0362 0.0234 -179.9322 179.9571 -0.0298 -0.0073 -179.9941 0.014 -179.9605 179.9715 -0.0031 -179.986 -0.0112 0.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.52840319999996 AuxInfo=1/0/N:10,7,11,8,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFONNC3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s6;s2s6;s3s7;s8;s1s9s10;s7;s10;s4;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.033507 0.000000 2.853450 5.456453 0.000000 5.964712 2.777792 4.922597 0.000000 6.779921 4.178091 5.157306 1.443909 0.000000 4.542243 2.384366 3.696861 1.432498 2.427955 0.000000 4.012954 3.641971 2.431334 2.497474 2.859253 1.405268 0.000000 3.980678 1.337099 4.120402 2.456798 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0.19299 -0.09683 0.00720 -0.01613 0.05488 -0.05427 0.16232 -0.14825 -0.03571 0.10803 -0.03139 -0.14777 0.00786 -0.00550 0.06421 0.00092 0.10829 0.15011 -0.04480 -0.13714 -0.11134 0.02174 -0.07313 -0.17294 -0.21560 -0.97457 -0.04875 -0.33789 0.24894 0.01891 -0.23179 0.26838 -0.05538 -0.34074 -1.33849 -0.83250 0.07849 1.71251 -0.34346 -0.77626 0.02961 0.42159 0.12054 0.01975 -0.04642 -0.39965 0.17473 -0.21936 -0.11291 0.18930 -0.00171 -0.07884 0.23357 0.04146 0.02216 -0.00255 0.00268 -0.01285 -0.03844 -0.03367 0.01280 -0.01345 0.02130 0.02400 -0.01292 -0.10124 0.02956 0.00313 0.00375 -0.00791 0.00000 -0.00002 0.00039 0.00001 -0.00002 0.00008 0.00014 -0.00004 -0.00019 -0.00001 0.00012 0.00002 -0.00003 0.00000 0.00019 0.00031 0.12222 -0.00376 -0.04208 0.00671 -0.02547 0.05615 0.08355 0.11098 0.04609 0.13052 0.08375 0.09040 0.03938 -0.04708 0.01521 -0.01118 0.01589 0.06112 -0.00828 -0.03710 -0.02868 -0.05550 -0.12496 0.00648 0.00036 0.01763 -0.00146 0.00064 0.00141 -0.00114 0.00082 0.12713 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-0.02228 -0.02646 -0.10273 0.00488 0.00199 0.00534 -0.00161 0.00046 0.00368 -0.00421 -0.00462 0.84748 -0.86085 0.05498 -0.59401 0.20189 0.06084 0.22098 0.29154 0.28144 -0.22657 -0.29582 0.67595 -0.80890 0.10625 0.47370 -0.07782 -0.10928 0.05103 0.03872 0.26005 -0.01570 -0.23596 -0.22478 0.14725 0.16266 -0.03326 -0.09569 -0.23798 0.05529 -0.16726 0.12811 0.09182 -0.08153 0.33065 0.06976 0.13063 0.11850 0.15924 0.09871 -0.20863 0.43499 -0.07656 -0.49264 0.40715 0.30844 -0.12582 -0.85313 -0.59776 1.27093 -0.39229 0.29649 -0.23020 -0.07151 0.38129 -0.82003 0.14410 -0.56252 -0.08457 0.38418 0.07560 -0.66193 0.43660 -0.14635 -0.14121 -0.15787 -0.00204 0.35022 -0.08905 0.00103 0.03203 -0.03392 -0.10862 -0.01535 -0.03738 -0.03210 -0.07641 0.02928 0.01991 -0.01065 -0.01235 -0.00305 -0.00466 -0.02184 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 N 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 N 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22405 0.97427 1.00988 1.08960 0.91555 1.78295 1.80379 1.80234 0.22831 0.22668 0.22757 0.67894 0.94328 0.91621 0.51381 0.92872 0.95705 1.13090 0.86138 1.02199 0.90806 1.33491 1.21494 1.40064 0.43681 0.37049 0.49706 1.13226 0.85946 0.94787 0.88835 1.17440 0.98296 1.31563 0.39499 0.19333 0.52175 1.15939 0.83087 0.84127 0.80898 0.94123 0.88438 1.19136 0.17636 0.11040 0.45279 1.15956 0.83080 0.86375 0.82953 0.95394 0.85554 1.18853 0.18340 0.14160 0.51965 1.17433 0.81409 0.76327 0.32505 0.82539 0.93307 0.83546 -0.08815 -0.10724 0.21232 1.17419 0.81418 0.73584 0.52343 0.89708 0.92292 0.86244 0.10177 0.17106 0.30604 1.17430 0.81402 0.77159 0.27346 0.88363 0.76843 0.90692 0.02038 0.00730 0.19511 1.17436 0.81395 0.77297 0.24946 0.89228 0.83584 0.83664 -0.08789 -0.12004 0.17686 1.17430 0.81411 0.74752 0.52127 0.90717 0.94273 0.80138 0.06009 0.14501 0.24341 1.17422 0.81404 0.73751 0.64870 0.80529 0.94091 0.89656 -0.05072 0.12633 0.26774 0.51585 0.25030 0.50650 0.21837 0.49332 0.19930 0.50555 0.20748 0.50474 0.20815 0.48140 0.15705 -3.9968 2.6302 0.2409 4.7907 -66.1850 -60.3354 -74.3139 -5.2274 -1.3929 3.2896 0.7598 6.6093 -7.3691 -5.2274 -1.3929 3.2896 -137.3866 42.1115 0.2612 -11.7410 4.4759 -1.1014 -12.8025 -3.9158 5.4427 -11.9050 -1717.3213 -607.8707 -91.6566 -28.0912 -71.0464 32.2074 12.4933 -79.2083 9.4035 -427.6177 -364.8339 -145.3191 32.5975 -41.7027 27.8910 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.52840319999996 AuxInfo=1/0/N:10,7,11,8,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFONNC3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s6;s2s6;s3s7;s8;s1s9s10;s7;s10;s4;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.225866 0.000000 2.999782 5.612394 0.000000 6.057284 2.758338 4.939826 0.000000 6.917542 4.155211 5.214310 1.397742 0.000000 4.660508 2.424052 3.755505 1.397885 2.432467 0.000000 4.123190 3.707383 2.464982 2.475766 2.892682 1.416187 0.000000 4.084647 1.422105 4.190300 2.434760 3.722465 1.419140 2.419646 0.000000 2.804810 4.211833 1.401163 3.760300 4.307232 2.462297 1.415204 2.789879 0.000000 2.791117 2.437101 3.709130 3.734090 4.907599 2.476526 2.831560 1.396323 2.448500 0.000000 1.811215 3.717682 2.412488 4.246217 5.137454 2.849294 2.451834 2.413143 1.415695 1.409471 0.000000 5.001511 4.575148 2.745933 2.696986 2.539912 2.154734 1.095469 3.406045 2.196864 3.926785 3.454772 0.000000 2.940322 2.666464 4.595377 4.597800 5.858941 3.458422 3.924315 2.163206 3.446369 1.092911 2.185161 5.019389 0.000000 6.570969 2.355712 5.811888 1.022735 2.114704 2.084377 3.377095 2.601091 4.546260 3.995483 4.788116 3.709711 4.676259 0.000000 7.508068 4.682981 5.738697 2.055157 1.022879 3.100293 3.512810 4.335699 4.897599 5.520876 5.747783 3.077180 6.453175 2.580717 0.000000 7.494134 4.672957 5.729011 2.056656 1.023179 3.092387 3.504867 4.324730 4.887109 5.507929 5.735050 3.073073 6.439414 2.575458 1.734181 0.000000 3.988852 6.050949 0.989235 4.908620 4.911583 3.922309 2.513887 4.651276 1.977085 4.422440 3.247018 2.372270 5.390431 5.863990 5.379007 5.372887 0.000000 1.6202940 0.5898332 0.4335456 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= 126 126 126 126 126 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3403 NPrTT= 17268 LenC2= 3133 LenP2D= 10974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.29D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 126 126 126 126 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -975.949694879053 -975.984662774204 -0.034967895151 -976.080585567864 -0.095922793661 -976.079743931369 0.000841636495 -976.098632370793 -0.018888439424 -976.099257197921 -0.000624827129 -976.099304363270 -0.000047165349 -976.099320026805 -0.000015663535 -976.099321137133 -0.000001110328 -976.099276082427 0.000045054706 -976.099276263944 -0.000000181518 -976.099276258248 0.000000005696 -976.099276350532 -0.000000092283 -976.099276353242 -0.000000002710 -976.099276353589 -0.000000000348 -976.099276353590 0.000000000000 -976.099276353597 -0.000000000007 -976.099276353608 -0.000000000011 -976.099276354 18 9.730844168895e+02 -3.670780809031e+03 1.038074091516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57247453e+00 1.03478223e+00 9.47738536e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 9 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.050345977 -0.005986941 0.004352312 -0.040624139 -0.046520703 -0.003615125 0.013215890 0.028640650 0.000472804 0.015405786 -0.021655912 -0.009808387 -0.010323313 0.017815294 -0.001901658 -0.016607405 -0.008601154 0.005512526 -0.002279170 -0.001165504 -0.000009996 0.028924918 0.038227189 0.002976525 -0.003416655 -0.009151436 -0.000282168 -0.001164009 -0.001642418 -0.001047797 -0.035768280 0.005522688 -0.002907883 -0.001952673 0.005116507 -0.001104972 -0.002596883 -0.000671399 -0.000386218 0.004079396 0.002526224 0.007470709 0.004078483 0.002002778 0.002743782 -0.003323390 -0.001436271 -0.002706270 0.002005467 -0.003019593 0.000241816 0.050345977 0.015925107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -976.126471947346 -976.126501007094 -0.000029059748 -976.126500877099 0.000000129995 -976.126501740646 -0.000000863547 -976.126501809048 -0.000000068402 -976.126501824997 -0.000000015949 -976.126501825161 -0.000000000163 -976.126501825234 -0.000000000074 -976.126501825251 -0.000000000017 -976.126501825251 0.000000000000 -976.126501825 10 9.724919522182e+02 -3.647934616677e+03 1.027237302956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.32389 0.06387 0.00006 0.01361 -0.04623 -0.09519 -0.02067 -0.03795 -0.03256 0.07199 0.03029 0.01544 -0.00944 -0.01287 -0.00814 -0.00311 -0.01895 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 N 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 N 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22402 0.97459 1.01029 1.08995 0.92266 1.78150 1.80324 1.80272 0.22897 0.22711 0.22787 0.65302 0.93159 0.91713 0.55974 0.94735 0.97998 1.13098 0.86135 1.02336 0.92145 1.29588 1.21497 1.40553 0.44886 0.40811 0.51239 1.13232 0.85942 0.95087 0.89726 1.15961 0.97418 1.31868 0.39413 0.19949 0.52799 1.15900 0.83141 0.80783 0.71745 0.93902 0.90473 1.27298 0.15971 0.11950 0.50310 1.15918 0.83142 0.82549 0.73895 1.14169 0.97217 0.97578 0.43403 0.29127 0.19918 1.17437 0.81407 0.76856 0.29141 0.84125 0.93382 0.80964 -0.07364 -0.09796 0.20240 1.17423 0.81420 0.73748 0.53778 0.88720 0.92520 0.85074 0.06281 0.21853 0.28753 1.17439 0.81401 0.76656 0.32708 0.85852 0.74650 0.91687 0.02941 0.00668 0.21572 1.17442 0.81400 0.77185 0.28517 0.88410 0.82736 0.82683 -0.09607 -0.14234 0.19150 1.17432 0.81413 0.74890 0.52854 0.90026 0.94543 0.79534 0.03409 0.13697 0.24235 1.17435 0.81407 0.73140 0.69691 0.75779 0.92165 0.89344 -0.03384 0.07830 0.27063 0.50513 0.22573 0.50566 0.21907 0.49180 0.19451 0.49736 0.19948 0.49727 0.20024 0.48424 0.15604 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F O N N C C C C C C H H H H H H -0.025573 -0.222867 -0.413953 -0.414731 -0.569162 0.336079 -0.495690 0.144276 0.463181 -0.320337 -0.304695 0.269145 0.275264 0.313693 0.303162 0.302494 0.359715 0.00000 -2.18668674e+00 1.03402764e+00 -1.05249588e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5580 2.6282 -0.2675 6.1539 -64.1369 -62.6458 -71.0041 -6.8078 0.5717 -0.3624 1.7920 3.2831 -5.0752 -6.8078 0.5717 -0.3624 -162.9937 37.9917 0.9474 -14.7679 11.7421 -3.1499 -28.9523 3.4640 0.5929 0.4174 -1834.3004 -645.6462 -78.6982 -53.1359 -27.4747 41.5717 3.0521 -34.3835 3.0685 -438.3028 -336.9001 -137.5199 -1.8819 -11.5562 5.9123 0 -976.1265018 3.256E-9 1.032E-4 1.3323303,2.440924,-3.7732542,-5.0614108,0.4250237,-0.2694033 C01 [X(C6H6Cl1F1N2O1)] -2.1866867 1.0340276 -0.1052496 @ 0.000235537 -0.000033578 0.000006875 -0.000188192 -0.000251675 -0.000001102 0.000018445 0.000021346 0.000040276 -0.000026638 -0.000111276 -0.000199612 -0.000077106 0.000073897 0.000017789 0.000109979 -0.000007782 0.000087192 -0.000012465 -0.000040587 -0.000020138 0.000206703 0.000324805 0.000005314 0.000054977 -0.000015306 -0.000022345 0.000048976 -0.000091643 0.000000140 -0.000326818 0.000045361 -0.000007958 0.000023819 0.000009185 0.000022572 0.000000060 0.000008900 -0.000000838 0.000020020 -0.000056305 0.000067424 -0.000056320 0.000069803 0.000062063 -0.000030916 0.000051702 -0.000029536 -0.000000061 0.000003152 -0.000028116 170.52840319999996 AuxInfo=1/0/N:10,7,11,8,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFONNC3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s6;s2s6;s3s7;s8;s1s9s10;s7;s10;s4;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000185081 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H6ClFN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.52840319999996 0 1 AuxInfo=1/0/N:10,7,11,8,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFONNC3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s6;s2s6;s3s7;s8;s1s9s10;s7;s10;s4;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30230.inp" -scrdir="/scratch/" chk=000185081-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 000185081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 19 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 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 (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| 0.000336 0.000099 0.019530 0.005756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.315700e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.0788758549 130 300 130 45 45 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.52840319999996 AuxInfo=1/0/N:10,7,11,8,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFONNC3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s6;s2s6;s3s7;s8;s1s9s10;s7;s10;s4;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.225865 0.000000 2.999782 5.612393 0.000000 6.057283 2.758337 4.939826 0.000000 6.917542 4.155211 5.214310 1.397742 0.000000 4.660508 2.424052 3.755505 1.397885 2.432467 0.000000 4.123190 3.707383 2.464982 2.475766 2.892682 1.416187 0.000000 4.084647 1.422104 4.190300 2.434760 3.722465 1.419140 2.419647 0.000000 2.804810 4.211832 1.401163 3.760300 4.307231 2.462297 1.415204 2.789878 0.000000 2.791117 2.437100 3.709129 3.734090 4.907599 2.476526 2.831560 1.396323 2.448500 0.000000 1.811214 3.717682 2.412487 4.246217 5.137454 2.849294 2.451834 2.413144 1.415695 1.409471 0.000000 5.001511 4.575148 2.745933 2.696986 2.539912 2.154734 1.095468 3.406045 2.196864 3.926785 3.454772 0.000000 2.940322 2.666463 4.595377 4.597799 5.858940 3.458422 3.924315 2.163206 3.446368 1.092911 2.185161 5.019388 0.000000 6.570969 2.355713 5.811888 1.022735 2.114704 2.084378 3.377095 2.601091 4.546260 3.995483 4.788117 3.709711 4.676259 0.000000 7.508069 4.682981 5.738697 2.055158 1.022879 3.100293 3.512810 4.335700 4.897599 5.520877 5.747783 3.077181 6.453175 2.580717 0.000000 7.494134 4.672957 5.729011 2.056657 1.023179 3.092387 3.504867 4.324730 4.887109 5.507929 5.735050 3.073073 6.439414 2.575459 1.734181 0.000000 3.988852 6.050948 0.989234 4.908620 4.911583 3.922308 2.513887 4.651276 1.977085 4.422440 3.247017 2.372270 5.390431 5.863990 5.379008 5.372887 0.000000 C6H6ClFN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.52840319999996 AuxInfo=1/0/N:10,7,11,8,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFONNC3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s6;s2s6;s3s7;s8;s1s9s10;s7;s10;s4;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; 1.6202941 0.5898332 0.4335456 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= 3403 NPrTT= 17268 LenC2= 3133 LenP2D= 10974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.29D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 126 126 126 126 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -975.983334585470 -976.013890001968 -0.030555416498 -976.109337838069 -0.095447836101 -976.110038838814 -0.000701000745 -976.125937052809 -0.015898213995 -976.126471580827 -0.000534528018 -976.126527875270 -0.000056294443 -976.126538124634 -0.000010249364 -976.126539678888 -0.000001554255 -976.126492418677 0.000047260211 -976.126492536221 -0.000000117544 -976.126492556137 -0.000000019915 -976.126492640382 -0.000000084246 -976.126492643392 -0.000000003010 -976.126492643888 -0.000000000496 -976.126492643913 -0.000000000025 -976.126492643923 -0.000000000010 -976.126492643920 0.000000000003 -976.126492644 18 9.724919960625e+02 -3.647934839039e+03 1.027237474478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 939524096 MDV= 903196171 LenX= 903196171 LenY= 903178830 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386115. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.08D-15 1.85D-09 XBig12= 3.26D+02 1.10D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.08D-15 1.85D-09 XBig12= 7.34D+01 1.57D+00. 51 vectors produced by pass 2 Test12= 7.08D-15 1.85D-09 XBig12= 4.92D-01 1.43D-01. 51 vectors produced by pass 3 Test12= 7.08D-15 1.85D-09 XBig12= 8.87D-04 4.55D-03. 44 vectors produced by pass 4 Test12= 7.08D-15 1.85D-09 XBig12= 2.78D-07 7.41D-05. 10 vectors produced by pass 5 Test12= 7.08D-15 1.85D-09 XBig12= 1.34D-11 6.43D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.85D-09 XBig12= 3.25D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.90D-15 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.348 3.772 97.768 0.040 0.011 41.034 274.526 -7.771 195.023 0.244 0.037 58.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT459.400S 2017-10-11T03:42:48.000+02:00 -100.69339 -24.27814 -18.79795 -14.05253 -14.03306 -9.98349 -9.98010 -9.96499 -9.95710 -9.92371 -9.91344 -9.17224 -6.99840 -6.98411 -6.98367 -1.10275 -0.97807 -0.92128 -0.80795 -0.77376 -0.73222 -0.68740 -0.65205 -0.58514 -0.55221 -0.52709 -0.49798 -0.48514 -0.47578 -0.44390 -0.43867 -0.40206 -0.39760 -0.38138 -0.36207 -0.36182 -0.32134 -0.31462 -0.31238 -0.29628 -0.25707 -0.24716 -0.22473 -0.20954 -0.17644 -0.04053 -0.02055 -0.01321 0.01984 0.04034 0.04979 0.09109 0.10289 0.12685 0.12915 0.13623 0.15462 0.18600 0.18934 0.22839 0.23628 0.26115 0.26368 0.29845 0.32183 0.33098 0.33733 0.35712 0.36104 0.37469 0.37974 0.38457 0.40187 0.40495 0.40821 0.41439 0.43989 0.46692 0.50189 0.50268 0.51262 0.52551 0.52994 0.55719 0.58857 0.60801 0.60992 0.65275 0.66949 0.69181 0.71916 0.73828 0.74403 0.79970 0.81611 0.86603 0.88529 0.90427 0.91510 0.92995 0.94382 0.95829 0.98223 1.00601 1.03796 1.06063 1.07886 1.15926 1.17330 1.25285 1.27023 1.35518 1.45364 1.70866 1.94227 5.88849 5.91998 5.92211 8.82476 22.22107 22.50346 22.57632 22.63457 22.66664 22.76214 31.39010 31.48805 41.51449 52.98769 217.72704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F O N N C C C C C C H H H H H H -0.025535 -0.222857 -0.413947 -0.414827 -0.569142 0.336089 -0.495604 0.144216 0.463171 -0.320268 -0.304762 0.269137 0.275246 0.313720 0.303160 0.302489 0.359712 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 N N C C C C C C -0.025535 -0.222857 -0.054235 -0.101106 0.036507 0.336089 -0.226467 0.144216 0.463171 -0.045023 -0.304762 0.00000 -2.23251617e+00 -9.36605017e-01 1.15725976e-02 1.43348418e+02 3.77167738e+00 9.77675061e+01 3.98072498e-02 1.06410542e-02 4.10337796e+01 -4.7274 -4.5187 -2.9274 0.0011 0.0017 0.0021 69.5100 118.2117 168.7238 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 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 69.4927 118.2111 168.7222 170.2559 209.8915 245.7363 290.1804 300.8092 317.7675 324.9760 367.1241 440.1699 447.2955 461.9708 503.7865 563.2303 592.5245 626.0771 651.4121 689.3735 718.4308 809.1433 829.4817 849.4455 993.3309 1091.8088 1124.5748 1159.7883 1214.1474 1234.1254 1239.5589 1323.8849 1412.3496 1413.0130 1468.4045 1517.1570 1609.6397 1625.3335 1670.6183 3145.0438 3182.9233 3452.9709 3507.8828 3582.9862 3587.6041 4.7477 6.6850 7.3073 5.2798 11.1625 3.4306 8.8863 1.2595 9.5854 1.1338 9.5781 3.0622 10.5758 2.1016 2.1375 1.1592 6.2762 6.1223 5.7586 2.8880 7.4321 5.7600 1.5916 1.3930 3.7203 3.9194 1.8503 1.7799 2.0049 1.1744 1.7177 4.3584 5.2260 7.8868 1.7334 2.9800 5.9448 3.8006 1.3139 1.0907 1.0930 1.0406 1.0765 1.1059 1.0660 0.0135 0.0550 0.1226 0.0902 0.2897 0.1221 0.4409 0.0671 0.5703 0.0706 0.7606 0.3496 1.2467 0.2643 0.3196 0.2167 1.2983 1.4139 1.4397 0.8086 2.2601 2.2219 0.6452 0.5922 2.1628 2.7527 1.3787 1.4106 1.7413 1.0538 1.5550 4.5007 6.1419 9.2777 2.2021 4.0414 9.0749 5.9155 2.1606 6.3565 6.5240 7.3098 7.8050 8.3650 8.0840 5.9894 4.8243 0.3915 3.5874 3.1441 1.1317 4.5985 79.9705 2.7805 170.9715 1.4559 13.2959 1.4032 115.9062 131.6818 55.2276 9.7533 46.2794 3.7679 0.0932 40.5809 26.7875 1.9924 72.5802 7.9946 102.7904 177.3792 5.3674 32.8495 1.7612 41.2457 29.2951 24.1680 55.5714 14.6903 229.8431 17.6058 45.1565 61.8487 2.5788 0.3377 1.5633 44.8194 3.8658 36.9822 17 9 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 0.00 -0.06 0.00 0.00 0.34 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 0.02 0.00 0.00 0.07 -0.23 -0.14 0.51 0.24 0.14 0.51 0.00 0.00 -0.24 0.00 0.00 0.12 0.00 0.00 -0.23 0.00 0.00 -0.24 0.00 0.00 0.44 0.00 0.00 -0.14 0.00 0.00 0.17 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.23 0.23 0.24 -0.35 -0.24 -0.26 -0.34 0.00 0.00 -0.19 0.00 -0.01 0.10 0.00 0.02 0.27 -0.01 0.00 0.24 0.00 -0.01 0.19 0.03 -0.03 -0.04 0.00 0.01 -0.10 0.00 0.01 -0.19 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