Gaussian 09 GINC-KIMIK2030 CBGUSER 000238399 EM64L-G09RevD.01 11-Jan-2018 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 149.50270639999997 0 1 AuxInfo=1/0/N:9,7,5,6,8,1,2,3,4/E:(7,8)/rA:18ClFFOCCCCCHHHHHHHHH/rB:;;;;s4s5;s5;s1s2s3s6;s7;s5;s5;s6;s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29870.inp" -scrdir="/scratch/" chk=000238399.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 000238399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 19 19 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 5 5 5 5 6 6 7 7 7 9 9 9 8 8 8 6 18 6 7 10 11 8 12 9 13 14 15 16 17 1.7968 1.3449 1.3488 1.4172 0.9851 1.5288 1.5357 1.1084 1.1103 1.5585 1.1219 1.525 1.1099 1.1085 1.097 1.0962 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 6 6 6 6 7 7 10 4 4 4 5 5 8 5 5 5 9 9 13 1 1 1 2 2 3 7 7 7 15 15 16 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 18 7 10 11 10 11 11 5 8 12 8 12 12 9 13 14 13 14 14 2 3 6 3 6 6 15 16 17 16 17 17 111.8124 110.6175 110.9977 110.4409 109.7003 109.7198 105.2294 113.1173 107.469 102.7157 111.923 112.3016 108.7955 111.5455 109.6452 109.9282 110.0672 109.7937 105.6956 109.5691 109.3108 109.9954 102.1588 111.7333 113.7878 111.0245 111.9354 111.829 107.1954 107.2105 107.3859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 18 18 18 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 4 4 4 5 5 5 12 12 12 5 5 5 13 13 13 14 14 14 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 8 12 4 8 12 4 8 12 4 8 12 9 13 14 9 13 14 9 13 14 1 2 3 1 2 3 1 2 3 15 16 17 15 16 17 15 16 17 -44.6561 79.3949 -165.9425 -65.2032 173.2194 50.5043 56.8149 -64.7625 172.5224 173.1314 51.5539 -71.1611 175.092 52.9079 -62.875 52.3156 -69.8685 174.3485 -62.8187 174.9973 59.2143 166.609 44.6877 -70.3681 -68.6171 169.4616 54.4058 56.069 -65.8522 179.0919 179.387 -60.8628 59.6891 -58.6723 61.078 -178.3702 57.2765 177.0267 -62.4214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14411 LenC2= 2761 LenP2D= 9518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.25D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00305 0.00435 0.00464 0.00580 0.03569 0.03662 0.04232 0.04824 0.04841 0.04996 0.05527 0.05551 0.07807 0.07965 0.08111 0.08260 0.09232 0.12109 0.12150 0.15811 0.16000 0.16008 0.16290 0.16972 0.19168 0.21551 0.21957 0.22066 0.24577 0.25464 0.28183 0.28979 0.29825 0.30243 0.31296 0.32601 0.32688 0.32756 0.32791 0.33745 0.34038 0.34094 0.35768 0.42410 0.50490 0.51846 0.55848 RFO step: Lambda=-8.84954808D-07. 1 2 0.00114561 0.00000098 0.00000130 0.00000105 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 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3.54182 2.65961 2.69770 2.76938 1.87646 2.91425 2.92052 2.09647 2.09029 2.91747 2.08565 2.91540 2.09076 2.09516 2.08775 2.09049 2.09045 1.90185 1.94704 1.90475 1.91508 1.92236 1.91018 1.86250 1.96042 1.89218 1.81994 1.97596 1.93562 1.87106 1.95704 1.90879 1.90420 1.92153 1.91280 1.85669 1.87227 1.88126 1.96853 1.85366 1.95629 1.92641 1.93854 1.93971 1.94277 1.87989 1.88116 1.87899 -0.98928 1.20739 -3.08651 -1.09669 3.03613 0.93211 1.03152 -1.11885 3.06031 3.06660 0.91623 -1.18779 3.07441 0.93781 -1.08645 0.95640 -1.18021 3.07873 -1.08604 3.06054 1.03628 3.04461 0.92924 -1.13315 -1.05102 3.11679 1.05441 1.08927 -1.02611 -3.08849 3.13104 -1.05953 1.03478 -1.02279 1.06982 -3.11905 1.01365 3.10626 -1.08261 -0.00021 0.00011 0.00010 -0.00028 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00041 -0.00007 -0.00002 0.00002 0.00001 0.00004 0.00004 0.00004 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00005 0.00016 -0.00001 -0.00011 0.00007 -0.00004 0.00006 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00004 0.00005 -0.00004 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00004 -0.00005 0.00003 0.00002 -0.00007 0.00001 0.00003 -0.00006 0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00111 -0.00050 -0.00053 -0.00028 -0.00017 -0.00011 0.00004 -0.00001 0.00010 0.00140 -0.00016 -0.00010 0.00004 0.00004 0.00012 0.00011 0.00012 0.00023 0.00024 0.00020 0.00000 -0.00010 -0.00017 -0.00018 0.00000 0.00069 0.00036 -0.00044 -0.00019 -0.00037 0.00017 -0.00010 0.00002 0.00006 0.00005 -0.00022 0.00045 0.00036 -0.00052 0.00033 -0.00041 -0.00013 0.00006 0.00007 0.00011 -0.00011 -0.00013 -0.00002 -0.00062 -0.00067 -0.00062 -0.00108 -0.00165 -0.00074 -0.00091 -0.00149 -0.00058 -0.00102 -0.00160 -0.00069 -0.00042 -0.00055 -0.00023 -0.00076 -0.00089 -0.00057 -0.00038 -0.00050 -0.00019 -0.00114 -0.00106 -0.00113 -0.00093 -0.00085 -0.00092 -0.00170 -0.00162 -0.00169 -0.00018 -0.00023 -0.00014 -0.00014 -0.00019 -0.00010 -0.00035 -0.00040 -0.00031 -0.00042 0.00045 0.00051 -0.00060 0.00011 0.00012 0.00009 -0.00004 -0.00002 0.00050 -0.00005 -0.00004 0.00006 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00017 -0.00054 0.00060 -0.00034 0.00026 0.00021 -0.00013 0.00042 -0.00013 -0.00025 0.00051 -0.00042 0.00017 -0.00022 -0.00004 -0.00014 -0.00001 0.00025 0.00002 0.00018 0.00029 -0.00034 -0.00005 -0.00012 0.00008 -0.00004 -0.00004 0.00003 0.00001 -0.00004 -0.00149 -0.00159 -0.00195 0.00116 0.00090 0.00125 0.00025 -0.00001 0.00034 0.00053 0.00027 0.00062 -0.00151 -0.00130 -0.00144 -0.00048 -0.00026 -0.00041 -0.00069 -0.00047 -0.00062 0.00080 0.00061 0.00115 0.00077 0.00058 0.00112 0.00096 0.00077 0.00130 -0.00007 0.00000 -0.00010 -0.00034 -0.00027 -0.00037 -0.00012 -0.00005 -0.00016 -0.00153 -0.00006 -0.00002 -0.00088 -0.00006 0.00001 0.00013 -0.00004 0.00008 0.00190 -0.00021 -0.00014 0.00010 0.00006 0.00014 0.00014 0.00014 0.00025 0.00007 -0.00034 0.00060 -0.00044 0.00009 0.00003 -0.00013 0.00110 0.00024 -0.00068 0.00032 -0.00079 0.00034 -0.00032 -0.00002 -0.00008 0.00004 0.00002 0.00047 0.00054 -0.00023 -0.00001 -0.00046 -0.00025 0.00014 0.00003 0.00007 -0.00008 -0.00012 -0.00006 -0.00211 -0.00226 -0.00257 0.00008 -0.00075 0.00051 -0.00066 -0.00150 -0.00024 -0.00049 -0.00132 -0.00006 -0.00194 -0.00184 -0.00168 -0.00124 -0.00115 -0.00098 -0.00107 -0.00098 -0.00081 -0.00034 -0.00045 0.00002 -0.00016 -0.00027 0.00020 -0.00075 -0.00086 -0.00039 -0.00025 -0.00023 -0.00024 -0.00048 -0.00046 -0.00047 -0.00047 -0.00045 -0.00047 3.54029 2.65955 2.69768 2.76850 1.87640 2.91426 2.92066 2.09643 2.09037 2.91938 2.08544 2.91526 2.09085 2.09522 2.08789 2.09063 2.09059 1.90210 1.94711 1.90441 1.91568 1.92192 1.91027 1.86253 1.96028 1.89329 1.82018 1.97528 1.93595 1.87027 1.95738 1.90847 1.90418 1.92146 1.91284 1.85671 1.87274 1.88181 1.96831 1.85365 1.95583 1.92616 1.93868 1.93974 1.94284 1.87981 1.88104 1.87893 -0.99139 1.20513 -3.08909 -1.09661 3.03537 0.93261 1.03085 -1.12036 3.06007 3.06612 0.91491 -1.18785 3.07247 0.93596 -1.08813 0.95516 -1.18135 3.07774 -1.08711 3.05956 1.03547 3.04427 0.92879 -1.13313 -1.05118 3.11652 1.05461 1.08852 -1.02696 -3.08888 3.13080 -1.05976 1.03454 -1.02327 1.06936 -3.11952 1.01318 3.10581 -1.08308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000407 0.000068 0.003814 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.113168e-06 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 4 4 5 5 5 5 6 6 7 7 7 9 9 9 8 8 8 6 18 6 7 10 11 8 12 9 13 14 15 16 17 1.8743 1.4074 1.4276 1.4655 0.993 1.5422 1.5455 1.1094 1.1061 1.5439 1.1037 1.5428 1.1064 1.1087 1.1048 1.1062 1.1062 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0004|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 6 6 6 6 7 7 10 4 4 4 5 5 8 5 5 5 9 9 13 1 1 1 2 2 3 7 7 7 15 15 16 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 18 7 10 11 10 11 11 5 8 12 8 12 12 9 13 14 13 14 14 2 3 6 3 6 6 15 16 17 16 17 17 108.9681 111.5573 109.1344 109.726 110.1432 109.4453 106.7136 112.3236 108.4142 104.2749 113.2143 110.9031 107.204 112.1302 109.3656 109.1029 110.0958 109.5952 106.3804 107.273 107.7883 112.7887 106.2067 112.087 110.3752 111.0701 111.1372 111.3125 107.7097 107.7824 107.6583 -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 = 0.0002|-DE/DX = 0.0|-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 = 0.0|-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 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 18 18 18 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 4 4 4 5 5 5 12 12 12 5 5 5 13 13 13 14 14 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 8 12 4 8 12 4 8 12 4 8 12 9 13 14 9 13 14 9 13 14 1 2 3 1 2 3 1 2 3 15 16 17 15 16 17 15 16 -56.6816 69.1783 -176.8443 -62.8356 173.9572 53.4058 59.1016 -64.1055 175.343 175.7035 52.4963 -68.0551 176.1508 53.7323 -62.2489 54.7977 -67.6208 176.398 -62.2255 175.356 59.3747 174.4434 53.2413 -64.9246 -60.2188 178.579 60.4132 62.4106 -58.7916 -176.9575 179.3957 -60.7066 59.2886 -58.6016 61.2962 -178.7086 58.078 177.9758 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.50270639999997 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6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22401 0.97436 1.01105 1.09554 0.88500 1.80257 1.78726 1.79834 0.22700 0.22831 0.22738 0.92448 0.72880 0.87018 0.95158 0.60858 0.85988 1.13097 0.86127 1.02947 0.89597 1.23622 1.29651 1.40701 0.36107 0.39225 0.47968 1.13096 0.86130 1.02778 0.89584 1.41168 1.40816 1.12214 0.48829 0.47426 0.28657 1.13229 0.85950 0.94580 0.89386 1.34373 1.05723 1.06409 0.52243 0.32180 0.25946 1.17427 0.81424 0.72455 0.61555 0.85983 0.91064 0.90662 0.04664 0.20765 0.17565 1.17442 0.81410 0.74493 0.53151 0.86949 0.74490 0.94602 -0.00486 0.02581 0.23079 1.17427 0.81430 0.72384 0.59993 0.84985 0.91158 0.90375 0.03752 0.15410 0.16089 1.17471 0.81370 0.78723 0.56135 0.88064 0.79486 0.71295 0.10477 0.11929 0.10232 1.17422 0.81435 0.72549 0.67841 0.89526 0.91304 0.91377 0.17160 0.20357 0.21242 0.51020 0.27032 0.50765 0.25868 0.50449 0.23374 0.51135 0.27229 0.51362 0.27955 0.51412 0.25885 0.51455 0.27102 0.51424 0.27014 0.48637 0.16637 -3.1175 0.5104 0.6237 3.2200 -64.1770 -64.0511 -58.5981 0.5147 -0.4653 -3.2994 -1.9016 -1.7757 3.6773 0.5147 -0.4653 -3.2994 -16.1964 -33.9305 19.0763 -4.4511 -13.3917 5.7352 -3.8639 -19.1157 13.3839 0.1543 -1506.1870 -473.4077 -203.9828 -42.3505 48.9847 -49.7321 15.5285 33.3834 33.6586 -331.9946 -287.3722 -106.4634 10.5346 11.3615 -17.4939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.50270639999997 AuxInfo=1/0/N:9,7,5,6,8,1,2,3,4/E:(7,8)/rA:18ClFFOCCCCCHHHHHHHHH/rB:;;;;s4s5;s5;s1s2s3s6;s7;s5;s5;s6;s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.657081 0.000000 2.680588 2.267212 0.000000 4.143638 2.809801 2.901054 0.000000 3.292847 3.819999 2.990420 2.498556 0.000000 2.852696 2.449147 2.440516 1.465492 1.542154 0.000000 4.645414 5.000843 4.445820 3.039026 1.545475 2.553072 0.000000 1.874250 1.407404 1.427562 2.441424 2.576564 1.543859 3.940299 0.000000 5.589404 6.340955 5.403121 4.429809 2.562227 3.929830 1.542763 5.138172 0.000000 3.725726 4.132288 2.699698 2.746035 1.109403 2.174997 2.190923 2.852147 2.775718 0.000000 2.783119 4.094107 3.267915 3.442181 1.106132 2.180202 2.179502 2.769342 2.822329 1.777675 0.000000 3.024973 2.673021 3.365192 2.040444 2.193373 1.103679 2.762444 2.146989 4.231724 3.099001 2.584098 0.000000 5.290456 5.099801 4.645200 2.648729 2.178659 2.742405 1.106382 4.224712 2.185667 2.571127 3.090105 2.997089 0.000000 4.686589 5.128460 5.005231 3.440721 2.176983 2.807275 1.108709 4.204733 2.180974 3.099387 2.500977 2.563439 1.773465 0.000000 6.557279 7.189743 6.408859 5.085196 3.524938 4.743327 2.196860 6.069908 1.104790 3.801551 3.826091 4.896568 2.531615 2.521775 0.000000 5.913578 6.560078 5.289608 4.570239 2.835246 4.241008 2.198803 5.319329 1.106239 2.594591 3.212824 4.781162 2.550539 3.108380 1.785462 0.000000 5.365055 6.573789 5.599869 5.069378 2.826740 4.276937 2.201000 5.293789 1.106218 3.113853 2.636912 4.515270 3.112575 2.551508 1.786272 1.786029 0.000000 4.453827 3.182475 2.622356 0.992980 2.661055 2.019821 3.321061 2.688766 4.493070 2.485456 3.650580 2.876958 2.883470 3.978418 5.210158 4.388702 5.174199 0.000000 1.9167835 0.7640147 0.6355526 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14411 LenC2= 2749 LenP2D= 9457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.37D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -930.041779260278 -930.000900536225 0.040878724053 -930.243011636707 -0.242111100482 -930.264242102593 -0.021230465886 -930.272709605067 -0.008467502474 -930.272957983591 -0.000248378524 -930.273007724755 -0.000049741164 -930.273010208418 -0.000002483663 -930.273052265721 -0.000042057303 -930.273052349454 -0.000000083733 -930.273052360450 -0.000000010996 -930.273052416986 -0.000000056536 -930.273052417734 -0.000000000749 -930.273052417790 -0.000000000055 -930.273052417801 -0.000000000011 -930.273052418 15 9.274644335444e+02 -3.373646664864e+03 9.293030555653e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24047402. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22652190e+00 2.00792744e-01 2.45373925e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 9 9 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006091634 0.030516207 -0.015821602 0.041493713 -0.035252454 -0.028173594 -0.009564566 0.014848124 0.063173735 -0.004070394 -0.029703940 0.004725547 -0.002822043 0.007438236 -0.003751486 0.007783618 0.012430183 -0.007781231 -0.000315140 -0.004767372 -0.002085997 -0.034554011 -0.004643610 -0.028452456 -0.006437168 0.000082794 -0.001044780 0.002321200 -0.002878838 0.001001714 -0.000383832 -0.002627979 -0.001101429 0.002247276 0.008161530 0.010376385 0.000400700 0.001599178 0.000245875 0.001014409 0.000874001 0.000098130 -0.004973651 -0.001792170 -0.001864295 0.000849775 -0.001319342 0.006540749 0.001003192 0.006276189 -0.001291589 -0.000084712 0.000759261 0.005206322 0.063173735 0.015517053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -930.287729941592 -930.287817355170 -0.000087413578 -930.287815936440 0.000001418730 -930.287818521797 -0.000002585357 -930.287789332124 0.000029189672 -930.287789404987 -0.000000072863 -930.287789386156 0.000000018831 -930.287789442219 -0.000000056063 -930.287789442890 -0.000000000672 -930.287789442932 -0.000000000042 -930.287789442923 0.000000000009 -930.287789443 11 9.268406860827e+02 -3.348144277307e+03 9.169866795045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24046365. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -100.727798 -24.312958 -24.309922 -18.790815 -10.130361 -9.996687 -9.919961 -9.906909 -9.893248 -9.206770 -7.032870 -7.018650 -7.018543 -1.171915 -1.116960 -0.962688 -0.804343 -0.741646 -0.694000 -0.631350 -0.580935 -0.547992 -0.509529 -0.503087 -0.485635 -0.445788 -0.434947 -0.402595 -0.382399 -0.380638 -0.371837 -0.361154 -0.352209 -0.345338 -0.321107 -0.315231 -0.304484 -0.297256 -0.296427 -0.290085 -0.253651 -0.065520 0.002256 0.023268 0.053842 0.077294 0.097369 0.101117 0.116857 0.126153 0.153400 0.156894 0.160101 0.170393 0.184768 0.197708 0.224934 0.232793 0.255771 0.264454 0.280692 0.288034 0.302415 0.324836 0.333311 0.351968 0.365666 0.372958 0.405330 0.429100 0.453689 0.468699 0.552602 0.569383 0.639661 0.658228 0.692013 0.716756 0.731392 0.774777 0.803402 0.856458 0.865415 0.905209 0.922052 0.949084 0.962335 0.973502 0.998231 1.018811 1.036704 1.071143 1.078223 1.087154 1.120983 1.160054 1.168478 1.209101 1.228878 1.389951 1.638087 1.813959 1.984194 5.863377 5.884701 5.896274 8.662752 22.312517 22.492767 22.555278 22.617265 22.648866 41.472873 52.912575 52.974594 217.548778 137.016876 37.167339 37.166768 29.118126 15.963566 15.958943 15.957160 15.958707 15.957652 21.397914 20.478584 20.497525 20.497514 3.426504 3.888410 2.530202 2.755659 1.683391 1.819302 1.913624 2.206572 1.386354 2.605208 1.945254 2.160418 1.491432 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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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74387 1.22398 0.97474 1.01102 1.09804 0.89642 1.80257 1.78431 1.79996 0.22720 0.22897 0.22754 0.92210 0.68594 0.88756 0.96172 0.59348 0.91212 1.13104 0.86123 1.03226 0.91059 1.22659 1.30737 1.37186 0.38197 0.41757 0.47542 1.13104 0.86126 1.02973 0.91345 1.41121 1.40430 1.08940 0.49827 0.48731 0.32066 1.13238 0.85942 0.95095 0.91285 1.35164 1.03465 1.04379 0.53516 0.33774 0.24979 1.17429 0.81425 0.72544 0.61838 0.85044 0.90681 0.90972 0.04728 0.18344 0.17877 1.17445 0.81407 0.74665 0.53496 0.86262 0.73577 0.95166 -0.01585 0.02239 0.23899 1.17429 0.81430 0.72406 0.60677 0.84123 0.91181 0.90346 0.03817 0.15509 0.15888 1.17498 0.81362 0.78696 0.61048 0.84890 0.76389 0.67357 0.09181 0.11867 0.09660 1.17425 0.81438 0.72426 0.68849 0.88776 0.90560 0.90938 0.17127 0.20143 0.21374 0.51002 0.27366 0.50890 0.26483 0.51080 0.22586 0.51195 0.26563 0.51354 0.28602 0.51078 0.26489 0.51058 0.27735 0.51055 0.27758 0.48386 0.16818 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl F F O C C C C C H H H H H H H H H 0.018471 -0.115894 -0.146620 -0.408376 -0.408832 -0.065710 -0.328054 0.020538 -0.690555 0.216320 0.226273 0.263337 0.222426 0.200444 0.224325 0.212071 0.211875 0.347960 0.00000 -1.15981186e+00 2.37886665e-01 1.79429885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9479 0.6046 0.4561 3.0437 -64.5102 -64.3919 -58.6691 -0.0007 -0.2623 -3.4491 -1.9865 -1.8681 3.8546 -0.0007 -0.2623 -3.4491 -17.9311 -34.2951 15.6119 -2.8202 -14.3436 4.7326 -4.1768 -19.9485 11.9216 -0.4841 -1537.7374 -514.2055 -196.7037 -44.5250 45.4773 -53.4881 11.3718 28.6691 30.2816 -343.9012 -293.1449 -111.9240 8.7730 11.1050 -19.0556 0 -930.2877894 7.023E-9 1.475E-4 -1.4768964,-1.388906,2.8658024,-0.0005025,-0.1950493,-2.5643107 C01 [X(C5H9Cl1F2O1)] -1.1598119 0.2378867 0.1794299 @ -0.000041222 -0.000198763 0.000067016 0.000071999 -0.000091302 -0.000038092 0.000013342 -0.000045865 0.000103392 -0.000110444 0.000268685 -0.000100472 0.000102317 0.000068412 -0.000032088 -0.000320266 -0.000646894 -0.000019219 -0.000067239 0.000057592 0.000029355 0.000277642 0.000590345 -0.000069136 0.000040532 -0.000062156 -0.000040509 0.000000357 -0.000044326 -0.000009446 -0.000018158 0.000022334 0.000018829 0.000067577 0.000042080 0.000063944 0.000010864 -0.000016310 0.000013316 0.000000849 0.000021661 -0.000013835 -0.000040642 0.000005058 -0.000009458 -0.000001542 -0.000004348 0.000047745 0.000001124 0.000050272 0.000004532 0.000012910 -0.000016473 -0.000015874 149.50270639999997 AuxInfo=1/0/N:9,7,5,6,8,1,2,3,4/E:(7,8)/rA:18ClFFOCCCCCHHHHHHHHH/rB:;;;;s4s5;s5;s1s2s3s6;s7;s5;s5;s6;s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000238399 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9ClF2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.50270639999997 0 1 AuxInfo=1/0/N:9,7,5,6,8,1,2,3,4/E:(7,8)/rA:18ClFFOCCCCCHHHHHHHHH/rB:;;;;s4s5;s5;s1s2s3s6;s7;s5;s5;s6;s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25277.inp" -scrdir="/scratch/" chk=000238399-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 000238399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 19 19 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000660 0.000139 0.036212 0.011334 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.640123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 574.0291558479 116 264 116 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.50270639999997 AuxInfo=1/0/N:9,7,5,6,8,1,2,3,4/E:(7,8)/rA:18ClFFOCCCCCHHHHHHHHH/rB:;;;;s4s5;s5;s1s2s3s6;s7;s5;s5;s6;s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.657080 0.000000 2.680588 2.267211 0.000000 4.143638 2.809801 2.901054 0.000000 3.292847 3.819998 2.990420 2.498555 0.000000 2.852696 2.449147 2.440516 1.465492 1.542154 0.000000 4.645414 5.000843 4.445820 3.039026 1.545476 2.553073 0.000000 1.874250 1.407404 1.427562 2.441423 2.576563 1.543859 3.940299 0.000000 5.589405 6.340955 5.403120 4.429809 2.562227 3.929830 1.542763 5.138172 0.000000 3.725725 4.132287 2.699697 2.746034 1.109403 2.174997 2.190923 2.852147 2.775718 0.000000 2.783120 4.094108 3.267915 3.442181 1.106133 2.180202 2.179502 2.769343 2.822329 1.777675 0.000000 3.024972 2.673021 3.365192 2.040444 2.193372 1.103678 2.762443 2.146989 4.231724 3.099000 2.584098 0.000000 5.290456 5.099801 4.645200 2.648729 2.178659 2.742406 1.106382 4.224713 2.185666 2.571127 3.090105 2.997090 0.000000 4.686589 5.128460 5.005231 3.440720 2.176983 2.807276 1.108708 4.204734 2.180974 3.099387 2.500977 2.563440 1.773465 0.000000 6.557280 7.189743 6.408859 5.085195 3.524939 4.743327 2.196861 6.069909 1.104790 3.801551 3.826092 4.896568 2.531614 2.521775 0.000000 5.913579 6.560078 5.289608 4.570239 2.835247 4.241008 2.198803 5.319330 1.106239 2.594591 3.212824 4.781162 2.550538 3.108380 1.785462 0.000000 5.365056 6.573789 5.599869 5.069378 2.826741 4.276937 2.201001 5.293790 1.106218 3.113853 2.636912 4.515270 3.112575 2.551508 1.786273 1.786030 0.000000 4.453827 3.182475 2.622356 0.992980 2.661055 2.019822 3.321062 2.688766 4.493071 2.485456 3.650581 2.876958 2.883471 3.978418 5.210158 4.388702 5.174199 0.000000 C5H9ClF2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.50270639999997 AuxInfo=1/0/N:9,7,5,6,8,1,2,3,4/E:(7,8)/rA:18ClFFOCCCCCHHHHHHHHH/rB:;;;;s4s5;s5;s1s2s3s6;s7;s5;s5;s6;s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 1.9167841 0.7640147 0.6355527 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= 14411 LenC2= 2749 LenP2D= 9457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.37D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -930.052137047350 -929.558812690974 0.493324356376 -930.171952722055 -0.613140031081 -930.276430418627 -0.104477696572 -930.284662887363 -0.008232468736 -930.287580278566 -0.002917391203 -930.287737855040 -0.000157576474 -930.287758900389 -0.000021045349 -930.287762660260 -0.000003759870 -930.287763853208 -0.000001192949 -930.287789784580 -0.000025931371 -930.287789857951 -0.000000073372 -930.287789847362 0.000000010589 -930.287789918678 -0.000000071315 -930.287789920114 -0.000000001436 -930.287789920162 -0.000000000048 -930.287789920177 -0.000000000015 -930.287789920 17 9.268408528340e+02 -3.348144858627e+03 9.169870600253e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24046557. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24037612. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.39D-15 1.75D-09 XBig12= 8.82D+01 3.30D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.39D-15 1.75D-09 XBig12= 1.89D+01 8.71D-01. 54 vectors produced by pass 2 Test12= 5.39D-15 1.75D-09 XBig12= 1.87D-01 4.95D-02. 54 vectors produced by pass 3 Test12= 5.39D-15 1.75D-09 XBig12= 9.80D-05 1.70D-03. 30 vectors produced by pass 4 Test12= 5.39D-15 1.75D-09 XBig12= 9.43D-09 1.02D-05. 4 vectors produced by pass 5 Test12= 5.39D-15 1.75D-09 XBig12= 7.62D-13 1.36D-07. 1 vectors produced by pass 6 Test12= 5.39D-15 1.75D-09 XBig12= 3.47D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 251 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.429 2.975 74.049 1.933 2.709 56.789 93.070 7.998 134.520 4.206 7.739 97.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT384.700S 2018-01-11T14:04:30.000+01:00 -100.72777 -24.31295 -24.30993 -18.79081 -10.13035 -9.99668 -9.91996 -9.90691 -9.89325 -9.20675 -7.03285 -7.01863 -7.01852 -1.17191 -1.11696 -0.96269 -0.80434 -0.74165 -0.69400 -0.63135 -0.58093 -0.54799 -0.50953 -0.50308 -0.48563 -0.44579 -0.43495 -0.40260 -0.38240 -0.38064 -0.37184 -0.36115 -0.35221 -0.34534 -0.32111 -0.31523 -0.30448 -0.29725 -0.29641 -0.29008 -0.25365 -0.06552 0.00226 0.02327 0.05385 0.07729 0.09736 0.10112 0.11686 0.12615 0.15340 0.15690 0.16010 0.17039 0.18477 0.19770 0.22493 0.23279 0.25577 0.26445 0.28070 0.28803 0.30241 0.32483 0.33332 0.35196 0.36566 0.37296 0.40533 0.42911 0.45370 0.46870 0.55260 0.56943 0.63966 0.65824 0.69202 0.71669 0.73140 0.77478 0.80340 0.85645 0.86541 0.90519 0.92206 0.94908 0.96233 0.97351 0.99823 1.01883 1.03671 1.07114 1.07822 1.08714 1.12098 1.16003 1.16847 1.20910 1.22887 1.38995 1.63808 1.81395 1.98418 5.86338 5.88471 5.89627 8.66276 22.31252 22.49277 22.55528 22.61726 22.64886 41.47288 52.91258 52.97459 217.54880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl F F O C C C C C H H H H H H H H H 0.018460 -0.115894 -0.146637 -0.408395 -0.408835 -0.065609 -0.328075 0.020513 -0.690575 0.216315 0.226282 0.263321 0.222435 0.200446 0.224335 0.212078 0.211878 0.347957 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl F F O C C C C C 0.018460 -0.115894 -0.146637 -0.060438 0.033762 0.197713 0.094806 0.020513 -0.042284 0.00000 1.13782816e+00 -3.20215407e-01 1.92262296e-01 7.24285163e+01 2.97535399e+00 7.40493280e+01 1.93266700e+00 2.70902395e+00 5.67892754e+01 -9.3093 0.0029 0.0036 0.0040 6.8637 11.2537 56.5449 81.4783 87.2405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.2927 81.4219 87.2127 130.0262 198.2287 237.3024 251.9565 285.4277 303.1672 332.7169 358.8950 370.4466 395.7923 528.2729 543.3672 742.9008 752.9447 842.9817 865.5498 894.6010 934.0656 998.9677 1041.1524 1074.6049 1093.6566 1118.4970 1152.9121 1210.0382 1270.6188 1274.4724 1307.1770 1327.2680 1358.3675 1374.7363 1393.7885 1463.6375 1476.5136 1478.7362 1488.3111 2975.9992 2978.3319 2987.7405 3031.0971 3053.6626 3072.8558 3077.8489 3079.5092 3539.1002 4.0115 2.6024 2.6305 3.8657 4.8466 1.1549 4.9057 6.7730 3.7410 4.6449 1.4595 9.8767 4.7578 5.7888 3.8024 2.3455 1.5944 1.7474 7.0968 1.8675 2.0596 4.3196 3.7216 1.7199 2.1432 2.7396 4.4065 1.4671 1.2629 1.2799 1.1601 1.3772 1.5024 1.1922 1.2139 1.0808 1.0476 1.0429 1.0865 1.0391 1.0602 1.0613 1.0964 1.0983 1.0928 1.0961 1.0991 1.0659 0.0075 0.0102 0.0118 0.0385 0.1122 0.0383 0.1835 0.3251 0.2026 0.3030 0.1108 0.7986 0.4391 0.9518 0.6615 0.7627 0.5326 0.7316 3.1326 0.8806 1.0587 2.5398 2.3769 1.1702 1.5104 2.0193 3.4509 1.2656 1.2013 1.2249 1.1679 1.4294 1.6334 1.3275 1.3894 1.3642 1.3456 1.3436 1.4180 5.4219 5.5409 5.5819 5.9352 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