Gaussian 09 GINC-KIMIK2196 CBGUSER 000009832 EM64L-G09RevD.01 17-Apr-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 180.54310319999996 0 1 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19ClFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-49677.inp" -scrdir="/scratch/" chk=000009832.chk nprocshared=24 mem=100GB #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 000009832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 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 3 1 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 12 12 10 12 11 5 11 15 6 7 8 13 9 14 10 16 10 17 12 18 19 1.7209 1.3602 1.2265 1.395 1.4014 1.018 1.3948 1.395 1.3948 1.0871 1.3949 1.0811 1.395 1.0871 1.395 1.0871 1.5079 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 5 11 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 4 2 2 2 11 11 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 15 15 6 7 7 8 13 13 9 14 14 10 16 16 10 17 17 8 9 9 4 12 12 11 18 19 18 19 19 128.1397 115.2383 116.6219 120.0003 119.9984 120.0014 119.9984 120.7924 119.2092 120.0033 124.2563 115.7404 120.0093 119.2003 120.7905 119.9928 119.2738 120.7334 120.0049 120.0002 119.9949 127.4084 120.8955 111.6961 111.2241 108.0366 108.0419 109.922 109.8871 109.6826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 6 6 16 16 7 7 17 17 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 8 2 18 19 2 18 19 -179.9669 0.0663 -0.0055 -179.9723 -0.0179 179.9944 -179.9789 0.0334 -179.9715 0.0242 -0.0047 179.991 179.9763 -0.0184 0.0095 -179.9852 0.0 179.9977 -179.9958 0.002 -0.0095 -179.997 179.9857 -0.0018 179.9832 0.0 -0.0145 -179.9977 -179.9785 0.0047 0.0088 179.9921 -0.4211 -120.0281 119.1698 179.5676 59.9605 -60.8416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3682 LenP2D= 12772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.84D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00660 0.01079 0.01673 0.01715 0.01758 0.02033 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02157 0.02158 0.07024 0.07421 0.14171 0.15591 0.16000 0.16000 0.16000 0.16044 0.16165 0.18984 0.21896 0.22622 0.23013 0.23498 0.24617 0.25006 0.25578 0.28746 0.30573 0.34408 0.34580 0.35144 0.35153 0.35219 0.35490 0.38270 0.42295 0.42901 0.44761 0.45382 0.45840 0.46453 0.46471 0.47722 0.49958 0.56218 0.90257 RFO step: Lambda=-1.35670269D-06. 1 2 3 0.00119738 0.00000107 0.00000000 0.00000099 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3.44535 2.71250 2.37566 2.69576 2.63910 1.93553 2.68551 2.68531 2.66244 2.07416 2.66667 2.06172 2.66172 2.06661 2.65916 2.06707 2.92321 2.09348 2.09346 2.23787 2.00499 2.04032 2.04912 2.14622 2.08785 2.10679 2.09932 2.07708 2.08752 2.08937 2.10629 2.07386 2.10388 2.10544 2.09189 2.09195 2.09934 2.07976 2.08497 2.11846 2.18357 2.14894 1.95068 1.91554 1.88513 1.88513 1.92899 1.92833 1.91968 -3.14094 0.00063 0.00064 -3.14098 -0.00137 3.13863 3.14024 -0.00294 3.14153 -0.00003 -0.00004 3.14158 -3.14149 0.00027 0.00007 -3.14135 -0.00002 -3.14159 3.14154 -0.00002 -0.00005 -3.14156 3.14137 -0.00014 3.14159 0.00005 -0.00003 -3.14157 -3.14156 -0.00001 -0.00004 3.14150 -0.01007 -2.08746 2.06691 3.13308 1.05569 -1.07313 -0.00003 0.00002 -0.00043 -0.00011 0.00001 0.00003 -0.00021 -0.00013 0.00010 -0.00002 0.00012 -0.00001 -0.00007 -0.00004 0.00002 -0.00005 -0.00038 -0.00006 -0.00006 -0.00005 0.00006 -0.00001 0.00014 -0.00027 0.00013 -0.00005 0.00001 0.00004 0.00000 0.00020 -0.00020 -0.00004 0.00000 0.00004 -0.00014 0.00006 0.00008 -0.00006 -0.00004 0.00010 0.00004 -0.00004 -0.00001 0.00000 -0.00008 -0.00007 0.00010 0.00008 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00005 -0.00008 0.00010 -0.00036 -0.00012 -0.00017 -0.00010 -0.00020 -0.00028 0.00015 -0.00015 0.00008 -0.00008 -0.00020 -0.00018 -0.00020 -0.00018 -0.00057 -0.00031 -0.00031 -0.00038 0.00031 0.00007 0.00068 -0.00078 0.00010 -0.00008 -0.00007 0.00016 0.00008 0.00036 -0.00044 -0.00011 0.00013 -0.00002 -0.00022 0.00017 0.00005 -0.00011 -0.00013 0.00023 -0.00025 -0.00025 0.00050 0.00040 -0.00013 -0.00013 -0.00007 -0.00008 0.00001 0.00001 0.00002 0.00001 0.00002 0.00007 -0.00005 0.00007 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00019 -0.00024 -0.00015 -0.00007 -0.00012 -0.00003 0.00013 0.00008 -0.00022 -0.00005 0.00020 0.00016 -0.00035 -0.00002 0.00013 0.00006 0.00027 0.00001 0.00000 0.00002 0.00022 -0.00002 -0.00092 0.00006 0.00005 0.00037 -0.00004 -0.00033 -0.00008 -0.00031 0.00039 -0.00019 0.00007 0.00012 -0.00002 0.00109 -0.00107 -0.00011 -0.00013 0.00024 -0.00046 0.00011 0.00035 -0.00026 -0.00012 0.00038 0.00056 -0.00006 -0.00050 -0.00046 -0.00062 -0.00063 0.00086 0.00068 0.00010 -0.00001 -0.00004 0.00014 0.00011 -0.00117 0.00067 -0.00132 0.00052 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00005 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00042 0.00010 -0.00106 -0.00222 -0.00170 -0.00286 0.00005 0.00017 -0.00058 -0.00018 0.00003 0.00006 -0.00056 -0.00030 0.00029 -0.00009 0.00035 -0.00007 -0.00020 -0.00016 0.00003 -0.00020 -0.00148 -0.00025 -0.00025 -0.00001 0.00027 -0.00026 0.00061 -0.00109 0.00049 -0.00027 0.00000 0.00027 0.00006 0.00145 -0.00151 -0.00021 0.00000 0.00022 -0.00067 0.00027 0.00040 -0.00036 -0.00025 0.00062 0.00031 -0.00031 0.00000 -0.00006 -0.00075 -0.00076 0.00079 0.00060 0.00011 0.00000 -0.00002 0.00015 0.00013 -0.00110 0.00063 -0.00125 0.00047 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00061 -0.00014 -0.00121 -0.00229 -0.00182 -0.00289 3.44540 2.71267 2.37508 2.69559 2.63913 1.93559 2.68495 2.68501 2.66272 2.07406 2.66702 2.06166 2.66152 2.06645 2.65919 2.06687 2.92173 2.09324 2.09320 2.23786 2.00526 2.04006 2.04972 2.14513 2.08834 2.10652 2.09931 2.07735 2.08758 2.09082 2.10479 2.07365 2.10388 2.10566 2.09122 2.09222 2.09975 2.07940 2.08471 2.11907 2.18388 2.14862 1.95068 1.91549 1.88439 1.88437 1.92978 1.92893 1.91979 -3.14094 0.00061 0.00079 -3.14085 -0.00247 3.13926 3.13899 -0.00247 3.14151 -0.00005 -0.00003 3.14159 -3.14148 0.00026 0.00006 -3.14138 -0.00002 -3.14159 3.14154 -0.00002 -0.00004 -3.14158 3.14141 -0.00013 -3.14158 0.00005 -0.00001 -3.14157 -3.14158 -0.00002 -0.00004 3.14152 -0.01067 -2.08759 2.06570 3.13079 1.05387 -1.07602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000430 0.000091 0.004874 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.461737e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 12 12 10 12 11 5 11 15 6 7 8 13 9 14 10 16 10 17 12 18 19 1.8232 1.4354 1.2571 1.4265 1.3965 1.0242 1.4211 1.421 1.4089 1.0976 1.4111 1.091 1.4085 1.0936 1.4072 1.0938 1.5469 1.1078 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 5 11 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 4 2 2 2 11 11 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 15 15 6 7 7 8 13 13 9 14 14 10 16 16 10 17 17 8 9 9 4 12 12 11 18 19 18 19 19 128.2206 114.8775 116.9018 117.4057 122.9694 119.625 120.7101 120.2821 119.0078 119.6064 119.712 120.6816 118.8234 120.5436 120.633 119.8565 119.8599 120.2835 119.1616 119.4597 121.3786 125.1094 123.1249 111.7656 109.7525 108.0102 108.01 110.5232 110.4853 109.9896 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 6 6 16 16 7 7 17 17 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 8 2 18 19 2 18 -179.9624 0.0361 0.0365 -179.965 -0.0785 179.8303 179.9227 -0.1686 179.9964 -0.002 -0.0021 179.9995 -179.9943 0.0153 0.0041 -179.9863 -0.0012 -179.9997 179.9972 -0.0013 -0.0028 -179.9983 179.9875 -0.0081 -180.0001 0.0026 -0.0016 -179.9989 -179.9979 -0.0006 -0.0023 179.9949 -0.5767 -119.6024 118.4253 179.5124 60.4868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.54310319999996 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-0.71396 0.05119 -0.59602 0.23060 0.83229 -0.96040 -0.76142 -0.46751 0.04176 0.62897 0.27019 -0.16776 2.45579 -0.31564 -0.14999 0.05884 0.54230 0.01095 -0.30607 -0.24708 -0.08529 -0.11208 -0.16576 0.00036 0.00650 -0.00458 -0.02046 -0.05156 -0.13528 -0.02327 -0.11624 -0.00179 0.00547 0.00181 -0.00334 0.00917 -0.00920 0.02603 -0.00384 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74381 1.22405 0.97427 1.01001 1.08699 0.92288 1.78412 1.80256 1.80239 0.22818 0.22694 0.22761 0.69387 0.92565 0.91614 0.54183 0.92949 0.96461 1.13094 0.86139 1.02214 0.91595 1.22060 1.29140 1.42833 0.38603 0.42255 0.49360 1.13248 0.85919 0.97637 0.84481 1.32903 1.05817 1.00924 0.42686 0.19244 0.36579 1.15910 0.83113 0.82164 0.74079 0.97743 0.98579 1.17537 0.11695 0.15872 0.48933 1.17431 0.81408 0.76880 0.24534 0.82834 0.96134 0.82219 -0.10913 -0.21515 0.19365 1.17429 0.81411 0.74760 0.52727 0.92182 0.92928 0.80309 0.10432 0.15717 0.25836 1.17430 0.81407 0.75279 0.53300 0.94644 0.93714 0.76965 0.06083 0.11178 0.22942 1.17435 0.81408 0.75380 0.49633 0.93331 0.92380 0.77561 0.05397 0.02473 0.22353 1.17436 0.81402 0.75317 0.52390 0.92104 0.94376 0.76475 -0.03428 0.12016 0.22762 1.17434 0.81400 0.75214 0.60926 0.80524 0.95667 0.84749 -0.05520 0.02865 0.25430 1.17446 0.81416 0.79210 0.22230 0.89608 0.87247 0.75190 0.09296 0.05374 0.16038 1.17428 0.81411 0.75616 0.59894 0.78481 0.84449 0.99822 0.07899 0.10484 0.16489 0.51889 0.24955 0.50950 0.17523 0.50025 0.19798 0.51557 0.23004 0.51552 0.22731 0.51702 0.26400 0.51692 0.26355 0.0578 -5.0558 -0.0103 5.0562 -91.1691 -68.2233 -77.2252 11.2193 0.0516 0.0058 -12.2966 10.6492 1.6474 11.2193 0.0516 0.0058 -70.0685 -17.8382 -0.0304 -22.3775 -47.5460 -0.2558 -42.7109 -1.1702 0.0199 -0.0205 -4339.8824 -417.1202 -84.4770 18.8968 0.8117 -47.1631 -0.0279 -0.2480 -0.0033 -698.6041 -658.0362 -97.2828 0.0220 -0.1566 -18.0379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.54310319999996 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19ClFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 9.479391 0.000000 7.037097 2.735305 0.000000 6.061962 3.676020 2.355899 0.000000 4.636941 4.966395 3.003587 1.426537 0.000000 4.104440 6.108714 4.401490 2.433271 1.421109 0.000000 4.116015 5.431398 2.922007 2.502108 1.421007 2.456681 0.000000 2.794752 7.392147 5.404268 3.736823 2.459589 1.408901 2.843160 0.000000 2.797804 6.840743 4.281272 3.775229 2.447838 2.820661 1.411141 2.455218 0.000000 1.823199 7.687703 5.336148 4.238935 2.813744 2.425366 2.438962 1.408520 1.407168 0.000000 7.049885 2.440092 1.257143 1.396549 2.539785 3.772944 3.065341 4.988685 4.472596 5.250585 0.000000 8.453013 1.435391 2.469554 2.438315 3.831211 4.826797 4.578556 6.168632 5.973121 6.633367 1.546898 0.000000 4.960276 6.167817 4.914893 2.650418 2.190288 1.097597 3.454311 2.165528 3.918229 3.417436 4.044837 4.782243 0.000000 4.977901 4.906714 2.206982 2.749387 2.178624 3.444318 1.091016 3.934158 2.180098 3.432232 2.775352 4.316629 4.355589 0.000000 6.523956 3.896846 3.231496 1.024236 2.076869 2.533435 3.379472 3.939863 4.524683 4.731752 2.072151 2.489198 2.300588 3.753576 0.000000 2.927478 8.287031 6.440810 4.611096 3.452511 2.178761 3.936753 1.093605 3.445478 2.179368 5.931605 6.998718 2.496985 5.027757 4.630902 0.000000 2.926918 7.406251 4.719412 4.669525 3.440077 3.914484 2.173671 3.443520 1.093845 2.174630 5.155961 6.696127 5.012033 2.512477 5.499259 4.345175 0.000000 8.686155 2.066623 3.184395 2.729600 4.103555 4.923668 4.991313 6.288522 6.338481 6.875600 2.195851 1.107824 4.735948 4.849577 2.526854 7.038209 7.121241 0.000000 8.688457 2.066609 3.177772 2.736522 4.108009 4.931772 4.990744 6.294974 6.338128 6.878411 2.195355 1.107809 4.747839 4.845645 2.541194 7.046341 7.118655 1.814825 0.000000 3.3424759 0.2787786 0.2577530 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= 135 135 135 135 135 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3660 LenP2D= 12641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.62D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 136 136 136 136 136 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -997.955490531238 -997.858795308453 0.096695222785 -998.098128728313 -0.239333419860 -998.118515728765 -0.020387000453 -998.175822785557 -0.057307056792 -998.178288343210 -0.002465557653 -998.178884923968 -0.000596580758 -998.178925562852 -0.000040638884 -998.178929781853 -0.000004219000 -998.178948807981 -0.000019026129 -998.178948816385 -0.000000008404 -998.178948823639 -0.000000007254 -998.178949015693 -0.000000192054 -998.178949019011 -0.000000003318 -998.178949019344 -0.000000000333 -998.178949019354 -0.000000000010 -998.178949019396 -0.000000000042 -998.178949019 17 9.952714901761e+02 -3.801657588007e+03 1.084063791094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53092153. IVT= 83340 IEndB= 83340 NGot= 13421772800 MDV= 13370142680 LenX= 13370142680 LenY= 13370122075 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27415512e-02 -1.98912109e+00 -4.03529928e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 9 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.045702442 0.010009314 0.000025653 -0.041667561 0.036697096 0.000333057 0.008018664 0.044169044 -0.000047493 -0.017407739 -0.004114837 -0.000056985 -0.008384083 0.008739226 0.000010015 0.003264676 -0.009815246 -0.000011417 0.010535452 0.021468173 -0.000012609 0.004829223 -0.010721280 -0.000000678 0.002003898 0.004653819 0.000007347 -0.026562707 -0.005678149 -0.000014116 0.006588896 -0.033069416 0.000119250 0.018975355 -0.033985508 -0.000305317 -0.002175246 -0.006410741 -0.000001263 -0.010522214 -0.001044788 -0.000009790 -0.002953478 -0.004676178 0.000031648 0.004618735 -0.002676186 0.000004371 0.002599944 0.004318702 0.000000107 0.001295912 -0.008995431 0.007525397 0.001239833 -0.008867613 -0.007597180 0.045702442 0.014812148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.193723870205 -998.193778559019 -0.000054688814 -998.193763647850 0.000014911169 -998.193780855152 -0.000017207302 -998.193787897003 -0.000007041851 -998.193787835852 0.000000061151 -998.193787933463 -0.000000097611 -998.193788014936 -0.000000081473 -998.193788049292 -0.000000034356 -998.193788049823 -0.000000000530 -998.193788049832 -0.000000000010 -998.193788049837 -0.000000000005 -998.193788050 12 9.943708066864e+02 -3.770501520044e+03 1.069060338294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53092153. IVT= 83340 IEndB= 83340 NGot= 13421772800 MDV= 13370142680 LenX= 13370142680 LenY= 13370122075 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= 10153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708065 -24.265405 -18.765786 -14.070934 -10.033269 -10.004735 -9.979385 -9.974747 -9.936797 -9.935418 -9.930765 -9.924110 -9.187065 -7.012850 -6.999073 -6.998758 -1.090317 -0.979367 -0.891868 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76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22402 0.97458 1.01040 1.08800 0.92829 1.78251 1.80250 1.80252 0.22885 0.22730 0.22790 0.66605 0.92046 0.91428 0.57750 0.95371 0.98178 1.13101 0.86135 1.02457 0.92899 1.20477 1.27640 1.42596 0.40845 0.43756 0.50344 1.13254 0.85915 0.97839 0.86013 1.32340 1.03591 1.01202 0.43575 0.20403 0.37402 1.15914 0.83113 0.82203 0.75068 0.96732 0.98296 1.17057 0.12198 0.16107 0.48923 1.17439 0.81414 0.76642 0.29500 0.80744 0.94884 0.81410 -0.10646 -0.21850 0.20078 1.17434 0.81413 0.74808 0.54798 0.91217 0.91975 0.79499 0.10852 0.14550 0.26335 1.17436 0.81410 0.75343 0.54983 0.93578 0.92400 0.76320 0.06827 0.11130 0.23173 1.17438 0.81411 0.75461 0.51377 0.92571 0.91985 0.77040 0.05424 0.02942 0.22637 1.17439 0.81407 0.75403 0.53594 0.91008 0.94152 0.76254 -0.03662 0.11009 0.23034 1.17449 0.81402 0.74943 0.64512 0.75781 0.94370 0.83547 -0.04138 -0.01089 0.25285 1.17453 0.81419 0.79156 0.25702 0.88023 0.86201 0.74362 0.08318 0.04793 0.16671 1.17442 0.81412 0.75231 0.64418 0.75253 0.82414 0.98669 0.07978 0.11142 0.16787 0.51443 0.26097 0.50416 0.18311 0.49706 0.19891 0.51122 0.23182 0.51065 0.23156 0.50961 0.26502 0.50952 0.26425 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F O N C C C C C C C C H H H H H H H -0.054495 -0.202503 -0.215342 -0.456106 0.503840 -0.428815 -0.325983 -0.182870 -0.196373 -0.120613 0.179016 -0.307465 0.224603 0.312737 0.304024 0.256956 0.257790 0.225365 0.226233 0.00000 2.98615304e-02 -2.09677266e+00 -6.17574622e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0759 -5.3295 -0.0157 5.3300 -94.6767 -67.8002 -77.7771 11.9675 0.0778 -0.0078 -14.5920 12.2844 2.3076 11.9675 0.0778 -0.0078 -73.3118 -18.5904 -0.0471 -23.7922 -51.4606 -0.3304 -44.6903 -1.6465 0.0252 -0.0131 -4646.2778 -422.3015 -85.6609 20.8000 1.7483 -49.9940 -0.0550 0.3869 0.0891 -725.4587 -694.4604 -98.5301 0.0242 0.0168 -19.1807 0 -998.193788 6.245E-9 1.652E-4 -10.8488094,9.1331786,1.7156309,8.8975175,0.0578628,-0.0057839 C01 [X(C8H7Cl1F1N1O1)] 0.0298615 -2.0967727 -0.0061757 @ -0.000029352 0.000002551 -0.000000114 -0.000034805 -0.000023578 0.000005790 -0.000056633 -0.000434897 0.000012009 0.000102095 0.000126094 0.000020544 0.000318550 -0.000228769 -0.000001286 -0.000232847 0.000084385 -0.000001674 -0.000489803 -0.000338146 0.000001579 0.000242041 0.000065024 -0.000000255 0.000200369 0.000323992 0.000000909 -0.000168285 -0.000118685 0.000000114 -0.000271264 0.000289808 -0.000056559 0.000535815 0.000059833 0.000019903 0.000000295 0.000027816 0.000000210 0.000143537 0.000122981 -0.000000980 -0.000034665 -0.000029623 0.000008834 -0.000034463 0.000025979 0.000000309 -0.000035870 -0.000036385 -0.000000130 -0.000078724 0.000031766 -0.000047667 -0.000075993 0.000049854 0.000038464 180.54310319999996 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19ClFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2195 CBGUSER 000009832 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7ClFNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.54310319999996 0 1 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19ClFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-119046.inp" -scrdir="/scratch/" chk=000009832-Freq.chk nprocshared=24 mem=100GB #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 000009832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 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 3 1 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000523 0.000157 0.016736 0.004958 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.190545e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.8765553882 142 328 142 48 48 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.54310319999996 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19ClFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 9.479392 0.000000 7.037097 2.735305 0.000000 6.061963 3.676020 2.355899 0.000000 4.636942 4.966395 3.003587 1.426537 0.000000 4.104440 6.108715 4.401490 2.433272 1.421110 0.000000 4.116016 5.431398 2.922006 2.502108 1.421007 2.456681 0.000000 2.794752 7.392147 5.404268 3.736823 2.459589 1.408900 2.843160 0.000000 2.797804 6.840743 4.281272 3.775229 2.447838 2.820661 1.411141 2.455218 0.000000 1.823199 7.687703 5.336147 4.238935 2.813744 2.425366 2.438962 1.408520 1.407168 0.000000 7.049886 2.440091 1.257143 1.396549 2.539785 3.772945 3.065341 4.988685 4.472596 5.250586 0.000000 8.453014 1.435391 2.469555 2.438315 3.831211 4.826797 4.578556 6.168632 5.973122 6.633368 1.546898 0.000000 4.960276 6.167817 4.914893 2.650419 2.190288 1.097597 3.454311 2.165527 3.918229 3.417436 4.044837 4.782244 0.000000 4.977902 4.906714 2.206981 2.749387 2.178624 3.444318 1.091016 3.934158 2.180098 3.432232 2.775352 4.316629 4.355588 0.000000 6.523956 3.896846 3.231496 1.024236 2.076869 2.533436 3.379472 3.939862 4.524683 4.731752 2.072152 2.489198 2.300589 3.753576 0.000000 2.927478 8.287031 6.440810 4.611096 3.452511 2.178761 3.936753 1.093605 3.445478 2.179367 5.931606 6.998718 2.496985 5.027757 4.630902 0.000000 2.926919 7.406250 4.719411 4.669525 3.440077 3.914484 2.173671 3.443521 1.093845 2.174631 5.155961 6.696127 5.012033 2.512477 5.499259 4.345175 0.000000 8.686156 2.066623 3.184395 2.729600 4.103554 4.923668 4.991313 6.288522 6.338481 6.875600 2.195851 1.107823 4.735949 4.849577 2.526854 7.038210 7.121241 0.000000 8.688457 2.066609 3.177772 2.736522 4.108008 4.931772 4.990744 6.294973 6.338127 6.878411 2.195355 1.107809 4.747839 4.845644 2.541194 7.046341 7.118654 1.814824 0.000000 C8H7ClFNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.54310319999996 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19ClFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 3.3424755 0.2787786 0.2577530 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= 4095 NPrTT= 20775 LenC2= 3660 LenP2D= 12641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.62D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 136 136 136 136 136 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -997.978607256740 -997.801605070800 0.177002185940 -998.111315144898 -0.309710074099 -998.143979310099 -0.032664165201 -998.190223998107 -0.046244688008 -998.193103224877 -0.002879226770 -998.193647154863 -0.000543929986 -998.193692263607 -0.000045108744 -998.193699992011 -0.000007728404 -998.193759878312 -0.000059886301 -998.193759758604 0.000000119708 -998.193759912238 -0.000000153634 -998.193760031709 -0.000000119471 -998.193760057827 -0.000000026118 -998.193760060799 -0.000000002972 -998.193760060842 -0.000000000043 -998.193760060855 -0.000000000013 -998.193760061 17 9.943709356796e+02 -3.770501720140e+03 1.069060469011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53092385. IVT= 83572 IEndB= 83572 NGot= 13421772800 MDV= 13370142448 LenX= 13370142448 LenY= 13370121843 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 13421772464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014656. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.52D-15 1.67D-09 XBig12= 3.58D+02 1.45D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.52D-15 1.67D-09 XBig12= 7.41D+01 2.12D+00. 57 vectors produced by pass 2 Test12= 7.52D-15 1.67D-09 XBig12= 5.47D-01 1.57D-01. 57 vectors produced by pass 3 Test12= 7.52D-15 1.67D-09 XBig12= 1.13D-03 6.20D-03. 48 vectors produced by pass 4 Test12= 7.52D-15 1.67D-09 XBig12= 1.65D-07 5.40D-05. 9 vectors produced by pass 5 Test12= 7.52D-15 1.67D-09 XBig12= 2.56D-11 6.83D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.67D-09 XBig12= 8.40D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 287 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.755 -1.153 102.601 -0.031 -0.013 45.495 302.014 9.641 228.441 -0.019 -0.039 65.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT356.100S 2017-04-17T05:11:59.000+02:00 -100.70807 -24.26540 -18.76578 -14.07094 -10.03327 -10.00473 -9.97938 -9.97474 -9.93679 -9.93541 -9.93076 -9.92410 -9.18707 -7.01285 -6.99907 -6.99876 -1.09032 -0.97936 -0.89187 -0.81715 -0.77044 -0.71096 -0.70467 -0.66386 -0.59831 -0.57686 -0.54247 -0.51508 -0.47780 -0.46566 -0.45127 -0.43722 -0.42960 -0.41145 -0.40159 -0.39399 -0.37853 -0.35669 -0.35231 -0.33528 -0.31540 -0.31291 -0.30312 -0.27418 -0.27088 -0.25140 -0.23047 -0.21250 -0.07280 -0.06224 -0.02604 -0.02037 -0.00126 0.03574 0.07681 0.08165 0.09591 0.12184 0.13619 0.14037 0.14665 0.15680 0.16317 0.16992 0.20305 0.21826 0.24336 0.25411 0.26118 0.26312 0.28844 0.29167 0.30850 0.30999 0.31432 0.32562 0.33287 0.34865 0.34889 0.36259 0.37465 0.38736 0.38783 0.40754 0.41672 0.42761 0.43773 0.46690 0.47128 0.49013 0.50780 0.55195 0.58834 0.59955 0.61014 0.61658 0.65093 0.66923 0.68273 0.71459 0.74139 0.74266 0.77594 0.78927 0.81691 0.86401 0.89150 0.91041 0.92176 0.94667 0.95107 0.95396 0.99564 1.01094 1.01906 1.04648 1.08065 1.11216 1.16424 1.18334 1.25925 1.33678 1.38332 1.44281 1.66350 1.84578 5.86992 5.90133 5.90439 8.80005 22.24876 22.38020 22.50353 22.51825 22.54956 22.60186 22.66967 22.74983 31.46911 41.51982 52.93433 217.70164 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F O N C C C C C C C C H H H H H H H -0.054499 -0.202501 -0.215369 -0.456199 0.503980 -0.428811 -0.326028 -0.182876 -0.196361 -0.120644 0.179092 -0.307484 0.224599 0.312723 0.304041 0.256953 0.257778 0.225369 0.226237 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F O N C C C C C C C C -0.054499 -0.202501 -0.215369 -0.152157 0.503980 -0.204212 -0.013305 0.074077 0.061416 -0.120644 0.179092 0.144122 0.00000 -4.29198273e-02 2.09656275e+00 6.38036350e-03 1.77755362e+02 -1.15343009e+00 1.02601381e+02 -3.12623187e-02 -1.27079816e-02 4.54948227e+01 -54.3842 -7.2143 -0.0035 -0.0031 -0.0029 3.3643 14.7983 48.1955 65.0596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -54.2925 48.1787 65.0570 101.6850 141.3240 222.6893 248.8603 303.8781 325.0430 357.5915 411.4108 425.4676 497.9294 559.9937 611.8220 618.7093 641.8067 699.9744 704.1634 814.3324 814.3942 847.8288 918.1384 937.7110 982.0191 993.4079 1001.0724 1029.6320 1074.5728 1117.6643 1157.7392 1184.6657 1187.3899 1258.2913 1295.8944 1336.6662 1367.7251 1400.4617 1450.5207 1479.1699 1507.0421 1596.6285 1606.2403 1651.3670 2981.9303 3047.3848 3119.5069 3166.4633 3171.9559 3198.6266 3504.6291 2.8211 8.6376 5.3374 10.5469 6.2142 8.8594 10.8258 10.1978 5.1458 5.5234 3.0026 9.8395 2.7250 3.3056 1.2118 7.0981 7.7545 5.9045 3.5055 1.3966 5.7753 1.4066 7.2367 1.3579 1.3190 4.2897 1.9393 7.4979 2.6793 1.3419 3.0652 1.0714 1.1141 2.1114 1.3447 1.4483 4.2782 4.1858 1.0768 2.3875 2.1700 5.4647 6.2468 6.1685 1.0547 1.1080 1.0902 1.0914 1.0952 1.0955 1.0761 0.0049 0.0118 0.0133 0.0643 0.0731 0.2589 0.3950 0.5548 0.3203 0.4161 0.2994 1.0494 0.3981 0.6107 0.2673 1.6009 1.8820 1.7045 1.0241 0.5457 2.2568 0.5957 3.5943 0.7035 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