Gaussian 09 GINC-KIMIK2030 CBGUSER 000278840 EM64L-G09RevD.01 21-Mar-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 238.57260959999985 0 1 AuxInfo=1/0/N:15,13,12,8,14,9,6,10,7,11,16,1,2,3,4,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:23ClFFFN2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s6;s5;s7;s9s12;s10s11;s9;s2s3s4s11;s8;s12;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1772.inp" -scrdir="/scratch/" chk=000278840.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 000278840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 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 1 1 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R20 R21 R22 R23 R24 1 2 3 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 15 15 15 10 16 16 16 7 11 7 8 10 12 9 17 13 15 14 14 16 13 18 20 19 21 22 23 1.7166 1.344 1.344 1.3367 1.3869 1.329 1.4286 1.4241 1.4303 1.4352 1.3789 1.0909 1.4351 1.4918 1.3744 1.4316 1.52 1.3683 1.0934 1.0911 1.0916 1.0988 1.1007 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 7 7 8 5 5 6 6 6 9 8 8 13 1 1 6 5 5 14 7 7 13 9 9 12 10 10 11 9 9 9 21 21 22 2 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 8 10 10 6 12 12 9 17 17 13 15 15 6 14 14 14 16 16 13 18 18 12 20 20 11 19 19 21 22 23 22 23 23 3 4 11 4 11 11 118.3569 119.1554 116.4653 124.3794 122.3296 118.1006 119.5699 120.424 119.1157 120.4602 120.1291 121.4347 118.4361 119.3204 119.2265 121.4531 123.8914 117.4793 118.6293 119.7869 118.0923 122.1207 120.9347 118.5268 120.5385 117.5037 121.8217 120.6746 112.9956 111.3554 111.3625 106.8439 106.8471 107.1024 104.0642 104.1632 112.9594 104.1653 112.9534 117.2189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 11 11 7 7 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 6 6 17 17 8 8 15 15 8 8 8 13 13 13 1 1 6 6 5 5 16 16 5 5 5 14 14 14 7 7 18 18 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 7 7 11 11 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 6 12 14 16 5 12 5 12 9 17 9 17 1 14 1 14 13 18 13 18 13 15 13 15 12 20 12 20 21 22 23 21 22 23 11 19 11 19 10 19 10 19 2 3 4 2 3 4 9 20 9 20 -0.0014 -179.9996 -0.0012 179.9988 179.9995 -0.0023 0.0018 -180.0 -0.0053 179.9947 179.9921 -0.0078 179.9978 0.0003 0.0003 -179.9973 -179.9983 0.0016 0.0034 -179.9967 0.0117 -179.9903 -179.9884 0.0096 -0.0106 179.9868 179.9914 -0.0112 0.0554 120.315 -120.2135 -179.9466 -59.687 59.7846 179.9999 -0.0023 -0.0026 179.9953 0.0031 -179.9947 -179.9969 0.0053 121.1108 -121.1124 -0.0019 -58.8891 58.8876 179.9981 0.0029 -179.9945 -179.997 0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 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= 6555 NPrTT= 33767 LenC2= 5792 LenP2D= 19430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.05D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00500 0.00874 0.01342 0.01532 0.01681 0.01704 0.01748 0.01890 0.01926 0.01985 0.02012 0.02079 0.02114 0.02139 0.02215 0.02276 0.07167 0.07321 0.10100 0.10678 0.15323 0.16000 0.16000 0.16000 0.16000 0.16006 0.16062 0.18100 0.22416 0.23532 0.24264 0.24706 0.25000 0.25000 0.25000 0.25000 0.25012 0.25423 0.27426 0.31939 0.33417 0.33608 0.33648 0.33829 0.34428 0.34639 0.34691 0.34710 0.36175 0.37239 0.38785 0.39337 0.39956 0.40951 0.41580 0.46215 0.47867 0.49306 0.50516 0.52456 0.56314 0.57967 0.59332 RFO step: Lambda=-1.37918133D-05. 1 2 3 0.00115105 0.00000283 0.00000000 0.00000177 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.42830 2.69185 2.69176 2.63828 2.61803 2.53107 2.74823 2.69989 2.71078 2.70336 2.64721 2.06924 2.71920 2.86400 2.62812 2.70431 2.86873 2.63261 2.06702 2.07214 2.06441 2.08394 2.09080 2.09079 2.04533 2.08300 2.02251 2.17767 2.15104 2.06020 2.07195 2.11519 2.07270 2.09529 2.07515 2.12140 2.08664 2.09344 2.07327 2.11648 2.18148 2.05375 2.04795 2.10235 2.04815 2.13268 2.11873 2.07334 2.09112 2.04952 2.12454 2.10913 1.95152 1.93715 1.93730 1.88408 1.88419 1.86631 1.83838 1.86993 1.94057 1.86992 1.94118 1.99519 0.00035 -3.14150 0.00052 -3.14091 3.14080 -0.00054 -0.00076 3.14110 0.00031 -3.14118 -3.14132 0.00037 -3.14070 0.00033 0.00094 -3.14122 -3.14103 0.00029 0.00031 -3.14155 0.00014 -3.14121 -3.14156 0.00028 -0.00037 -3.14156 3.14098 -0.00020 0.00065 2.10561 -2.10455 -3.14070 -1.03574 1.03729 3.14146 -0.00026 0.00043 -3.14129 -0.00092 3.14080 3.14051 -0.00095 2.12315 -2.11720 0.00320 -1.01829 1.02455 -3.13824 0.00014 3.14132 -3.14116 0.00002 0.00078 0.00017 0.00015 -0.00178 -0.00009 0.00035 0.00029 -0.00003 -0.00042 0.00005 -0.00018 -0.00011 -0.00019 0.00000 -0.00028 0.00048 -0.00053 -0.00016 0.00000 -0.00008 -0.00022 -0.00014 -0.00010 -0.00010 0.00042 -0.00003 -0.00038 0.00041 -0.00008 0.00020 -0.00012 0.00000 -0.00001 0.00001 0.00006 -0.00013 0.00008 -0.00034 -0.00042 0.00076 -0.00051 0.00004 0.00047 0.00001 0.00012 -0.00013 0.00008 0.00001 -0.00008 -0.00021 0.00020 0.00001 0.00009 0.00006 0.00006 -0.00008 -0.00008 -0.00005 0.00017 0.00006 -0.00033 0.00005 -0.00032 0.00037 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00009 0.00001 0.00011 -0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00286 0.00140 0.00139 -0.00009 -0.00031 0.00013 0.00071 -0.00087 -0.00106 -0.00024 -0.00004 -0.00005 -0.00062 -0.00018 -0.00067 -0.00029 -0.00317 -0.00029 0.00004 -0.00010 -0.00009 -0.00026 -0.00019 -0.00019 -0.00034 0.00010 -0.00072 0.00061 -0.00006 0.00040 -0.00034 -0.00005 -0.00020 0.00024 0.00014 -0.00060 0.00046 -0.00048 -0.00114 0.00162 0.00086 -0.00062 -0.00023 0.00011 0.00035 -0.00046 0.00004 0.00060 -0.00063 -0.00135 0.00072 0.00064 -0.00046 -0.00039 -0.00039 0.00055 0.00054 0.00023 -0.00042 -0.00018 0.00013 -0.00018 0.00017 0.00039 -0.00001 -0.00001 0.00006 -0.00004 -0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00000 0.00004 0.00002 0.00008 0.00005 0.00005 0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00008 -0.00014 -0.00005 0.00006 -0.00016 -0.00004 0.00002 -0.00001 0.00005 -0.00005 -0.00011 0.00005 -0.00001 0.00050 0.00017 0.00034 0.00041 0.00007 0.00025 -0.00001 0.00001 0.00000 0.00001 0.00203 0.00018 0.00015 -0.00309 -0.00001 0.00079 0.00064 0.00043 -0.00068 0.00023 -0.00021 -0.00029 -0.00021 0.00031 -0.00017 0.00158 0.00010 0.00002 -0.00002 -0.00016 -0.00067 -0.00029 -0.00018 -0.00018 0.00237 0.00004 -0.00166 0.00162 -0.00028 0.00066 -0.00038 0.00006 0.00004 -0.00010 -0.00008 -0.00019 0.00028 -0.00119 -0.00126 0.00245 -0.00265 0.00058 0.00207 0.00008 0.00061 -0.00069 0.00029 -0.00010 -0.00019 -0.00023 0.00076 -0.00053 0.00070 0.00061 0.00059 -0.00080 -0.00080 -0.00042 -0.00029 0.00047 -0.00146 0.00043 -0.00145 0.00222 -0.00001 0.00002 -0.00007 -0.00006 0.00001 -0.00002 0.00006 0.00003 0.00001 0.00003 -0.00004 -0.00002 -0.00014 -0.00003 -0.00009 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00024 -0.00036 -0.00010 -0.00024 -0.00035 -0.00009 0.00007 -0.00005 -0.00004 -0.00016 0.00009 0.00021 0.00009 0.00021 0.00286 0.00066 0.00174 0.00286 0.00066 0.00174 0.00001 0.00002 0.00000 0.00000 0.00490 0.00158 0.00154 -0.00318 -0.00033 0.00092 0.00135 -0.00044 -0.00174 -0.00001 -0.00026 -0.00034 -0.00083 0.00013 -0.00083 0.00129 -0.00307 -0.00027 0.00002 -0.00025 -0.00076 -0.00055 -0.00037 -0.00037 0.00203 0.00014 -0.00238 0.00224 -0.00034 0.00106 -0.00072 0.00001 -0.00016 0.00014 0.00005 -0.00079 0.00074 -0.00167 -0.00240 0.00407 -0.00179 -0.00004 0.00184 0.00019 0.00096 -0.00115 0.00033 0.00049 -0.00082 -0.00158 0.00148 0.00011 0.00023 0.00022 0.00019 -0.00024 -0.00026 -0.00018 -0.00071 0.00029 -0.00133 0.00025 -0.00128 0.00262 -0.00002 0.00001 -0.00001 -0.00010 -0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00007 0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00028 -0.00028 -0.00024 -0.00029 -0.00029 -0.00025 0.00004 -0.00002 -0.00005 -0.00011 0.00004 0.00010 0.00014 0.00020 0.00336 0.00082 0.00208 0.00327 0.00074 0.00199 0.00001 0.00002 0.00000 0.00001 3.43319 2.69343 2.69330 2.63510 2.61770 2.53199 2.74958 2.69945 2.70904 2.70336 2.64695 2.06891 2.71836 2.86413 2.62729 2.70560 2.86566 2.63234 2.06704 2.07189 2.06364 2.08339 2.09044 2.09041 2.04736 2.08315 2.02014 2.17990 2.15070 2.06125 2.07123 2.11520 2.07255 2.09544 2.07520 2.12061 2.08738 2.09178 2.07086 2.12054 2.17969 2.05371 2.04979 2.10254 2.04911 2.13153 2.11905 2.07384 2.09030 2.04794 2.12601 2.10923 1.95175 1.93737 1.93749 1.88384 1.88393 1.86612 1.83767 1.87023 1.93924 1.87016 1.93990 1.99781 0.00032 -3.14149 0.00051 -3.14101 3.14079 -0.00058 -0.00074 3.14108 0.00034 -3.14115 -3.14133 0.00037 -3.14076 0.00035 0.00090 -3.14117 -3.14104 0.00029 0.00034 -3.14152 0.00014 -3.14122 -3.14156 0.00027 -0.00040 3.14159 3.14097 -0.00023 0.00038 2.10533 -2.10478 -3.14098 -1.03603 1.03704 3.14150 -0.00028 0.00038 -3.14140 -0.00087 3.14091 3.14065 -0.00076 2.12651 -2.11637 0.00528 -1.01502 1.02528 -3.13625 0.00015 3.14134 -3.14117 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001779 0.000254 0.004429 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.378446e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 15 15 15 10 16 16 16 7 11 7 8 10 12 9 17 13 15 14 14 16 13 18 20 19 21 22 23 1.8142 1.4245 1.4244 1.3961 1.3854 1.3394 1.4543 1.4287 1.4345 1.4306 1.4008 1.095 1.4389 1.5156 1.3907 1.4311 1.5181 1.3931 1.0938 1.0965 1.0924 1.1028 1.1064 1.1064 -DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0018|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 7 7 8 5 5 6 6 6 9 8 8 13 1 1 6 5 5 14 7 7 13 9 9 12 10 10 11 9 9 9 21 21 22 2 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 8 10 10 6 12 12 9 17 17 13 15 15 6 14 14 14 16 16 13 18 18 12 20 20 11 19 19 21 22 23 22 23 23 3 4 11 4 11 11 117.1888 119.3474 115.8816 124.771 123.2457 118.0405 118.7138 121.1913 118.7572 120.0514 118.8973 121.5471 119.5556 119.9454 118.7894 121.2652 124.9899 117.6714 117.3387 120.456 117.3505 122.1935 121.3941 118.7938 119.8121 117.4289 121.727 120.8441 111.8139 110.9904 110.9989 107.95 107.9563 106.9315 105.3314 107.1394 111.1864 107.1383 111.2215 114.3161 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 11 11 7 7 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 6 6 17 17 8 8 15 15 8 8 8 13 13 13 1 1 6 6 5 5 16 16 5 5 5 14 14 14 7 7 18 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 7 7 11 11 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 6 12 14 16 5 12 5 12 9 17 9 17 1 14 1 14 13 18 13 18 13 15 13 15 12 20 12 20 21 22 23 21 22 23 11 19 11 19 10 19 10 19 2 3 4 2 3 4 9 20 9 0.0199 -179.9949 0.0299 -179.9607 179.9543 -0.0308 -0.0433 179.9716 0.018 -179.9761 -179.9847 0.0212 -179.9487 0.0189 0.0539 -179.9785 -179.968 0.0164 0.0179 -179.9977 0.0079 -179.9782 -179.998 0.0159 -0.0215 180.002 179.9649 -0.0116 0.0373 120.6424 -120.5816 -179.9487 -59.3436 59.4324 179.9926 -0.0147 0.0246 -179.9827 -0.0524 179.9548 179.9382 -0.0546 121.6476 -121.3065 0.1833 -58.3438 58.7022 -179.808 0.0082 179.9845 -179.9753 -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|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.57260959999985 AuxInfo=1/0/N:15,13,12,8,14,9,6,10,7,11,16,1,2,3,4,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:23ClFFFN2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s6;s5;s7;s9s12;s10s11;s9;s2s3s4s11;s8;s12;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.489389 0.000000 5.489225 2.119128 0.000000 6.387475 2.114760 2.114781 0.000000 4.526361 3.390009 3.389938 2.744673 0.000000 2.719760 4.983451 4.983299 5.054325 2.466480 0.000000 4.019711 4.567632 4.567528 4.131364 1.386855 1.428634 0.000000 3.091813 6.380131 6.379980 6.426276 3.746763 1.424146 2.460000 0.000000 4.470143 7.218107 7.218015 6.948537 4.205330 2.432796 2.819033 1.378916 0.000000 1.716608 4.279909 4.279746 4.839112 2.809820 1.430287 2.430634 2.524739 3.768251 0.000000 3.989943 2.389724 2.389633 2.440458 1.328994 2.782350 2.332470 4.204257 4.998681 2.399176 0.000000 5.194520 5.738408 5.738318 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22403 0.97467 1.00912 1.09256 0.92099 1.80215 1.78477 1.80191 0.22672 0.22811 0.22735 0.92278 0.70226 0.91307 0.90548 0.55149 0.94228 1.13095 0.86129 1.02789 0.89676 1.33414 1.36694 1.24650 0.43589 0.46452 0.37376 1.13095 0.86129 1.02789 0.89678 1.33500 1.38170 1.23089 0.43648 0.47581 0.36186 1.13095 0.86126 1.03078 0.89083 1.39080 1.14222 1.41340 0.46861 0.29602 0.49218 1.15973 0.83028 0.88614 0.76381 0.94969 1.15681 0.82547 -0.08222 0.23459 0.27004 1.17430 0.81376 0.75671 0.37393 0.93407 0.90802 0.78926 -0.18620 -0.23915 0.20145 1.17435 0.81380 0.76435 0.41000 0.86917 0.93020 0.79272 0.09530 0.05461 0.21534 1.17431 0.81392 0.74778 0.57041 0.91011 0.95416 0.77817 0.14121 0.21153 0.24228 1.17440 0.81396 0.76246 0.37163 0.92320 0.92353 0.73889 -0.11895 -0.26708 0.20064 1.17436 0.81379 0.74990 0.65647 0.96438 0.81672 0.81857 0.01899 -0.05535 0.25404 1.17429 0.81409 0.76533 0.37651 0.87851 0.90845 0.81997 -0.05538 0.11957 0.22875 1.17438 0.81397 0.75734 0.53825 0.93473 0.94244 0.74329 0.00680 0.18424 0.21672 1.17437 0.81400 0.75444 0.55360 0.94476 0.92552 0.75486 0.09740 0.07634 0.23634 1.17430 0.81398 0.74993 0.51815 0.93212 0.92804 0.78358 0.06460 0.09726 0.21469 1.17415 0.81430 0.72382 0.73136 0.88099 0.94241 0.93071 0.14309 0.25796 0.22369 1.17463 0.81375 0.82338 0.24555 0.93095 0.72907 0.71844 0.11223 0.09647 0.06960 0.51389 0.22434 0.51109 0.21391 0.50743 0.21427 0.51667 0.23545 0.51250 0.25362 0.50864 0.25291 0.50866 0.25282 -5.7459 -0.9904 -0.0373 5.8307 -93.4793 -94.9738 -100.3686 -7.3686 -0.3322 0.2719 2.7946 1.3001 -4.0947 -7.3686 -0.3322 0.2719 -65.9145 73.2013 4.6815 0.2265 19.8565 1.5267 15.3749 23.8172 1.6457 -0.6766 -3800.1390 -1427.1271 -175.4876 -89.3935 -1.1072 -74.4948 -27.4036 2.0070 -32.3902 -858.3878 -709.1491 -284.2340 -7.0377 -1.8614 -7.5429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.57260959999985 AuxInfo=1/0/N:15,13,12,8,14,9,6,10,7,11,16,1,2,3,4,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:23ClFFFN2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s6;s5;s7;s9s12;s10s11;s9;s2s3s4s11;s8;s12;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.522386 0.000000 5.527264 2.265178 0.000000 6.498895 2.269448 2.269392 0.000000 4.656899 3.445697 3.443784 2.716323 0.000000 2.819060 4.999649 5.001354 5.062623 2.498693 0.000000 4.140874 4.593712 4.592952 4.101472 1.385399 1.454303 0.000000 3.179928 6.396339 6.398394 6.433271 3.777686 1.428721 2.488555 0.000000 4.578832 7.270363 7.271113 6.966315 4.252311 2.465087 2.867811 1.400842 0.000000 1.814176 4.273232 4.276751 4.860812 2.843055 1.434485 2.448270 2.537049 3.805675 0.000000 4.089989 2.428302 2.428770 2.449303 1.339385 2.794800 2.325727 4.220723 5.037685 2.411574 0.000000 5.301102 5.776955 5.774898 4.921870 2.414372 2.482046 1.430559 2.841830 2.469776 3.760160 3.626373 0.000000 5.468401 6.982653 6.981549 6.292427 3.694175 2.836376 2.451044 2.445620 1.438936 4.268130 4.776178 1.393117 0.000000 2.766869 2.973955 2.977620 3.746022 2.457666 2.462260 2.793665 3.795804 4.925953 1.390743 1.431059 4.224204 5.078834 0.000000 5.477127 8.742508 8.743810 8.479227 5.766760 3.863381 4.382917 2.545754 1.515564 5.082722 6.532186 3.843007 2.553215 6.310457 0.000000 5.281614 1.424467 1.424417 1.396119 2.446831 4.312719 3.715931 5.738747 6.517591 3.786566 1.518066 4.860425 6.124729 2.519493 8.022571 0.000000 2.729502 6.931195 6.934530 7.227630 4.668735 2.178431 3.475913 1.094996 2.167412 2.782192 4.885403 3.936806 3.444850 4.163883 2.763598 6.384051 0.000000 6.258576 5.868574 5.865002 4.652928 2.596548 3.460549 2.163505 3.935360 3.473833 4.610414 3.930415 1.093819 2.181956 4.821844 4.734125 4.904914 5.030265 0.000000 2.914798 2.829688 2.835046 4.096385 3.428606 3.462388 3.885086 4.704719 5.919824 2.173823 2.201004 5.315416 6.155920 1.092438 7.247637 2.719501 4.900514 5.885076 0.000000 6.531230 7.898512 7.896785 7.033379 4.572021 3.932818 3.444709 3.431549 2.189264 5.364614 5.745055 2.159182 1.096531 6.146435 2.738094 7.018750 4.342841 2.521162 7.229771 0.000000 5.106974 9.029834 9.032443 8.999057 6.291593 4.090135 4.918928 2.663698 2.180631 5.090351 6.872471 4.648045 3.481643 6.420941 1.102774 8.388622 2.419251 5.624346 7.255124 3.813115 0.000000 6.197215 9.164962 9.382930 8.906981 6.232444 4.506824 4.879899 3.277854 2.173105 5.754126 7.072063 4.182527 2.861540 6.935225 1.106405 8.532141 3.535929 4.957813 7.889485 2.779861 1.786698 0.000000 6.196011 9.382810 9.166523 8.909433 6.233400 4.506871 4.880539 3.277598 2.173205 5.753897 7.072801 4.183400 2.862270 6.935319 1.106396 8.533307 3.535271 4.958981 7.889360 2.780931 1.786762 1.777989 0.000000 0.7583853 0.2875453 0.2175279 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 33767 LenC2= 5782 LenP2D= 19323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.33D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 173 174 174 174 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1236.45378836187 -1236.49524345659 -0.041455094719 -1236.68186920034 -0.186625743753 -1236.68887733648 -0.007008136138 -1236.72052230528 -0.031644968798 -1236.72238385186 -0.001861546581 -1236.72251885394 -0.000135002083 -1236.72255914897 -0.000040295031 -1236.72256038693 -0.000001237956 -1236.72262971673 -0.000069329802 -1236.72262988791 -0.000000171184 -1236.72262981923 0.000000068684 -1236.72262994350 -0.000000124267 -1236.72262994769 -0.000000004190 -1236.72262994784 -0.000000000154 -1236.72262994787 -0.000000000033 -1236.72262994790 -0.000000000025 -1236.72262995 17 1.232946232223e+03 -5.263236952097e+03 1.619886411975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26060584e+00 -3.89668795e-01 -1.46691960e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 9 9 9 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.013245808 -0.045055958 -0.002106993 0.021206759 -0.038234693 0.061352043 0.021003165 -0.032255179 -0.064749510 -0.004650242 0.066320875 0.003131391 -0.004090078 0.011706329 0.000550786 -0.002850504 -0.005283933 -0.000261343 0.009126810 0.012846452 0.000594312 0.008475797 -0.009114431 -0.000436444 -0.006709734 0.009123809 0.000418541 0.000250043 0.028515351 0.001376572 -0.000470013 -0.003287080 -0.000136220 0.020853320 0.002799113 0.000090584 -0.014876202 -0.003380411 -0.000152646 0.018027663 0.006696206 0.000279183 -0.012497133 -0.003722404 -0.000114528 -0.035546556 0.000673706 0.000091143 -0.001302691 -0.001892116 -0.000071193 0.001615022 -0.000457357 -0.000024659 0.000313667 -0.000747035 -0.000039650 -0.002153874 0.002694476 0.000138395 0.000892505 -0.003344919 -0.000146545 -0.001672669 0.002570367 0.002642572 -0.001699247 0.002828829 -0.002425792 0.066320875 0.017889904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1236.74494694291 -1236.74501600461 -0.000069061703 -1236.74499866186 0.000017342755 -1236.74503511338 -0.000036451526 -1236.74510422833 -0.000069114944 -1236.74510378408 0.000000444250 -1236.74510436422 -0.000000580146 -1236.74510450397 -0.000000139745 -1236.74510453614 -0.000000032168 -1236.74510453667 -0.000000000533 -1236.74510453681 -0.000000000142 -1236.74510453684 -0.000000000030 -1236.74510454 12 1.231897893790e+03 -5.225753733540e+03 1.601867762868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733196 -24.307583 -24.304016 -24.304003 -14.034907 -10.156311 -10.005693 -9.989980 -9.975060 -9.961216 -9.954241 -9.949816 -9.935740 -9.934256 -9.933506 -9.914603 -9.212187 -7.037981 -7.024331 -7.023662 -1.191102 -1.116621 -1.109733 -0.909973 -0.830477 -0.804878 -0.750094 -0.738186 -0.708423 -0.683249 -0.637243 -0.610231 -0.582290 -0.563677 -0.526694 -0.517783 -0.516562 -0.495513 -0.487960 -0.452597 -0.424106 -0.419841 -0.411705 -0.411238 -0.399593 -0.394011 -0.388651 -0.388515 -0.367450 -0.362704 -0.358641 -0.354164 -0.344630 -0.342569 -0.340788 -0.332548 -0.324567 -0.296392 -0.278811 -0.256722 -0.241596 -0.235020 -0.116324 -0.088643 -0.045310 -0.041687 -0.007088 0.032411 0.049283 0.071330 0.078849 0.080664 0.105808 0.115946 0.120454 0.131672 0.139303 0.142736 0.155556 0.158777 0.168365 0.180305 0.189264 0.211496 0.224124 0.229765 0.234433 0.245081 0.251613 0.260007 0.276374 0.288004 0.294651 0.299065 0.303063 0.324412 0.326394 0.334821 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1.836990 2.269529 1.654282 1.998042 2.027097 1.648616 1.879438 1.972605 1.651856 2.250470 1.604112 2.124107 2.698359 1.943838 1.988918 1.453493 1.539534 1.451825 1.459566 1.597484 1.123271 1.819934 1.379776 2.952824 2.731622 1.542999 3.012116 3.095995 2.412496 3.507269 1.636916 1.894401 1.492727 1.396814 2.409583 1.844885 1.286274 1.972670 1.400111 1.752085 1.586867 1.597828 2.777996 1.935763 3.485436 3.947371 2.642751 1.124783 1.169600 2.294733 1.496408 1.234607 1.210183 1.432065 1.259371 1.527323 0.907803 2.016260 1.369406 1.619055 1.463841 1.444157 1.309572 1.477022 1.333526 1.726858 1.525067 1.422439 1.648480 1.469483 1.703269 2.021746 1.825149 1.876048 1.422806 2.262848 1.429467 1.859634 2.240403 2.263827 1.546809 1.963872 2.137204 1.507046 2.353316 1.720525 2.359929 1.608490 1.570899 2.432096 2.134124 2.835031 1.585138 3.070514 2.624472 2.863623 2.687298 2.954299 2.725924 2.277235 2.621874 2.556108 3.004279 2.495703 2.586822 2.678164 3.354352 2.573250 2.489942 2.580353 2.761284 3.066790 3.337483 2.904481 3.021226 3.449235 2.936648 2.872850 3.004197 3.100167 2.973366 3.134714 2.533891 2.808319 3.429245 3.084659 3.171567 3.225753 3.031640 3.316587 3.097239 2.644159 2.801328 3.178008 3.090122 3.951600 6.292602 6.389251 6.462001 16.516523 16.577751 16.511152 34.894829 57.407748 57.400441 57.407749 57.400098 57.408803 57.403606 57.397197 57.396500 57.399623 57.393270 57.380615 80.068428 135.443678 135.436493 135.432066 561.998398 1.231897893790D+03 PT628.400S 2018-03-21T15:29:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl F F F N C C C C C C C C C C C H H H H H H H 0.026437 -0.138657 -0.138652 -0.117062 0.005647 0.473837 -0.119839 -0.543888 0.477310 -0.211897 -0.030084 -0.312150 -0.331632 -0.276647 -0.822464 0.285926 0.261772 0.275005 0.278303 0.247879 0.233886 0.238454 0.238519 0.00000 -10.15631 -10.00569 -9.98998 -9.97506 -9.96122 -9.95424 -9.94982 -9.93574 -9.93426 -9.93351 -9.91460 -9.21219 -7.03798 -7.02433 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73320 -24.30758 -24.30402 -24.30400 -14.03491 -10.15631 -10.00569 -9.98998 -9.97506 -9.96122 -9.95424 -9.94982 -9.93574 -9.93426 -9.93351 -9.91460 -9.21219 -7.03798 -7.02433 -7.02366 -1.19110 -1.11662 -1.10973 -0.90997 -0.83048 -0.80488 -0.75009 -0.73819 -0.70842 -0.68325 -0.63724 -0.61023 -0.58229 -0.56368 -0.52669 -0.51778 -0.51656 -0.49551 -0.48796 -0.45260 -0.42411 -0.41984 -0.41170 -0.41124 -0.39959 -0.39401 -0.38865 -0.38851 -0.36745 -0.36270 -0.35864 -0.35416 -0.34463 -0.34257 -0.34079 -0.33255 -0.32457 -0.29639 -0.27881 -0.25672 -0.24160 -0.23502 -0.11632 -0.08864 -0.04531 -0.04169 -0.00709 0.03241 0.04928 0.07133 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97499 1.00947 1.09355 0.92574 1.80196 1.78323 1.80212 0.22709 0.22876 0.22764 0.91606 0.67561 0.91210 0.92775 0.58649 0.96094 1.13104 0.86124 1.03080 0.91430 1.34635 1.34385 1.21541 0.45741 0.47139 0.39477 1.13104 0.86124 1.03080 0.91434 1.34688 1.36399 1.19473 0.45775 0.48276 0.38301 1.13103 0.86120 1.03393 0.90666 1.40401 1.10057 1.40528 0.47834 0.31589 0.49518 1.15977 0.83024 0.88961 0.77206 0.94664 1.14742 0.82466 -0.07687 0.22886 0.26945 1.17433 0.81379 0.75653 0.39705 0.93153 0.89724 0.78607 -0.18955 -0.26200 0.20482 1.17437 0.81382 0.76477 0.41572 0.86956 0.92202 0.79128 0.08321 0.06148 0.21797 1.17435 0.81394 0.74837 0.58244 0.90349 0.94982 0.77180 0.13975 0.21135 0.24329 1.17445 0.81399 0.76136 0.39860 0.91352 0.91608 0.73257 -0.11228 -0.25467 0.20504 1.17450 0.81380 0.74559 0.70964 0.95021 0.77593 0.80561 0.01852 -0.05535 0.25164 1.17430 0.81410 0.76691 0.36389 0.87286 0.90575 0.82327 -0.09678 0.11539 0.23257 1.17440 0.81399 0.75723 0.54857 0.92676 0.94199 0.74093 0.00529 0.17940 0.22029 1.17441 0.81403 0.75406 0.56818 0.93448 0.92350 0.74929 0.10109 0.07381 0.23934 1.17433 0.81400 0.75202 0.52082 0.92982 0.92578 0.77739 0.06651 0.09018 0.21566 1.17418 0.81432 0.72306 0.73783 0.86867 0.93985 0.92821 0.14329 0.25399 0.22270 1.17489 0.81367 0.81372 0.35726 0.89917 0.69512 0.68620 0.10861 0.08902 0.06833 0.51163 0.22709 0.51059 0.21461 0.50571 0.21141 0.51414 0.24201 0.51051 0.25651 0.50620 0.25595 0.50620 0.25591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl F F F N C C C C C C C C C C C H H H H H H H -0.021320 -0.166566 -0.166539 -0.132095 0.008159 0.490193 -0.114183 -0.538609 0.451348 -0.190086 0.027726 -0.308834 -0.332184 -0.266492 -0.806081 0.294027 0.261284 0.274807 0.282878 0.243849 0.232978 0.237855 0.237886 0.00000 -2.31906056e+00 -2.19541132e-01 -6.80078031e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8945 -0.5580 -0.0173 5.9208 -93.1047 -96.0305 -101.0574 -7.2107 -0.3348 0.2497 3.6262 0.7003 -4.3265 -7.2107 -0.3348 0.2497 -73.1516 79.4102 4.9244 -0.2417 22.7907 1.6872 14.3612 25.1713 1.8006 -0.6305 -3824.1278 -1497.4940 -186.2731 -83.5914 -1.1064 -73.3004 -28.8312 2.0149 -33.8171 -874.4989 -721.2825 -298.0523 -7.2379 -2.0295 -6.4270 0 -1236.7451045 7.416E-9 5.601E-4 2.6959798,0.5206823,-3.2166621,-5.3610016,-0.2489185,0.1856551 C01[X(C11H7Cl1F3N1)] -2.3190606 -0.2195411 -0.0068008 @ -0.000202054 -0.000753214 -0.000032092 -0.000059994 -0.000179847 0.000151136 -0.000066611 -0.000143935 -0.000156772 -0.000266184 -0.001761258 -0.000084726 -0.000550881 -0.000258717 -0.000020268 -0.000462087 -0.001165882 -0.000053429 0.000358686 0.000512003 0.000024067 -0.000205590 0.000157026 0.000009516 0.000190442 0.000174398 0.000006212 0.000571128 0.002182087 0.000098989 0.001530943 0.000039476 0.000005423 -0.000130397 -0.000083247 -0.000004742 0.000033128 -0.000129850 -0.000009400 -0.000466968 -0.001253823 -0.000050711 0.000080140 -0.000073933 -0.000003503 -0.000220660 0.002403933 0.000106250 0.000044783 0.000101577 0.000005423 -0.000115003 0.000046429 0.000000293 -0.000084551 0.000219210 0.000017751 0.000087050 -0.000033172 -0.000005154 -0.000048036 0.000157849 0.000003793 -0.000009795 -0.000075001 -0.000092862 -0.000007489 -0.000082111 0.000084807 238.57260959999985 AuxInfo=1/0/N:15,13,12,8,14,9,6,10,7,11,16,1,2,3,4,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:23ClFFFN2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s6;s5;s7;s9s12;s10s11;s9;s2s3s4s11;s8;s12;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000278840 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H7ClF3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.57260959999985 0 1 AuxInfo=1/0/N:15,13,12,8,14,9,6,10,7,11,16,1,2,3,4,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:23ClFFFN2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s6;s5;s7;s9s12;s10s11;s9;s2s3s4s11;s8;s12;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7653.inp" -scrdir="/scratch/" chk=000278840-Freq.chk nprocshared=4 mem=3GB #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 000278840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 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 1 1 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002422 0.000563 0.014685 0.003984 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.043901e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1155.2429947695 182 424 182 62 62 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.57260959999985 AuxInfo=1/0/N:15,13,12,8,14,9,6,10,7,11,16,1,2,3,4,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:23ClFFFN2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s6;s5;s7;s9s12;s10s11;s9;s2s3s4s11;s8;s12;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.522386 0.000000 5.527264 2.265178 0.000000 6.498895 2.269448 2.269392 0.000000 4.656898 3.445698 3.443784 2.716324 0.000000 2.819059 4.999649 5.001354 5.062624 2.498693 0.000000 4.140873 4.593712 4.592951 4.101473 1.385399 1.454303 0.000000 3.179927 6.396339 6.398393 6.433271 3.777686 1.428720 2.488555 0.000000 4.578831 7.270364 7.271113 6.966316 4.252311 2.465087 2.867811 1.400842 0.000000 1.814176 4.273232 4.276751 4.860813 2.843055 1.434484 2.448270 2.537049 3.805675 0.000000 4.089989 2.428302 2.428770 2.449303 1.339384 2.794801 2.325727 4.220723 5.037685 2.411575 0.000000 5.301101 5.776956 5.774898 4.921871 2.414372 2.482046 1.430559 2.841829 2.469776 3.760159 3.626373 0.000000 5.468401 6.982654 6.981549 6.292428 3.694175 2.836377 2.451045 2.445620 1.438936 4.268130 4.776178 1.393117 0.000000 2.766869 2.973956 2.977620 3.746023 2.457666 2.462260 2.793665 3.795804 4.925953 1.390744 1.431060 4.224204 5.078834 0.000000 5.477126 8.742508 8.743810 8.479227 5.766760 3.863381 4.382917 2.545754 1.515564 5.082722 6.532186 3.843007 2.553214 6.310457 0.000000 5.281614 1.424467 1.424417 1.396119 2.446831 4.312719 3.715930 5.738746 6.517590 3.786566 1.518066 4.860424 6.124729 2.519493 8.022571 0.000000 2.729502 6.931195 6.934529 7.227630 4.668735 2.178431 3.475913 1.094996 2.167412 2.782191 4.885403 3.936806 3.444851 4.163883 2.763598 6.384051 0.000000 6.258575 5.868574 5.865002 4.652928 2.596548 3.460549 2.163505 3.935359 3.473833 4.610413 3.930415 1.093819 2.181956 4.821844 4.734124 4.904913 5.030264 0.000000 2.914798 2.829688 2.835046 4.096385 3.428606 3.462389 3.885086 4.704719 5.919825 2.173824 2.201004 5.315417 6.155921 1.092438 7.247637 2.719502 4.900514 5.885076 0.000000 6.531229 7.898512 7.896784 7.033379 4.572021 3.932818 3.444708 3.431548 2.189264 5.364613 5.745055 2.159182 1.096530 6.146434 2.738093 7.018749 4.342840 2.521162 7.229771 0.000000 5.106974 9.029834 9.032443 8.999057 6.291593 4.090135 4.918928 2.663698 2.180631 5.090351 6.872471 4.648044 3.481643 6.420941 1.102774 8.388621 2.419251 5.624346 7.255124 3.813114 0.000000 6.197215 9.164962 9.382930 8.906982 6.232444 4.506825 4.879899 3.277854 2.173105 5.754125 7.072063 4.182526 2.861540 6.935225 1.106405 8.532141 3.535929 4.957813 7.889486 2.779861 1.786698 0.000000 6.196010 9.382810 9.166522 8.909433 6.233400 4.506871 4.880539 3.277598 2.173205 5.753897 7.072801 4.183400 2.862270 6.935319 1.106397 8.533306 3.535271 4.958981 7.889360 2.780931 1.786763 1.777989 0.000000 C11H7ClF3N 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 0 0 0 0 238.57260959999985 AuxInfo=1/0/N:15,13,12,8,14,9,6,10,7,11,16,1,2,3,4,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:23ClFFFN2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s6;s5;s7;s9s12;s10s11;s9;s2s3s4s11;s8;s12;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7583855 0.2875453 0.2175279 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= 6555 NPrTT= 33767 LenC2= 5782 LenP2D= 19323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.33D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1236.47848484899 -1236.48869772081 -0.010212871815 -1236.70314018743 -0.214442466623 -1236.71098165000 -0.007841462565 -1236.74217063760 -0.031188987606 -1236.74480823478 -0.002637597179 -1236.74498349553 -0.000175260749 -1236.74503242542 -0.000048929891 -1236.74503534067 -0.000002915252 -1236.74511731740 -0.000081976727 -1236.74511748655 -0.000000169153 -1236.74511746468 0.000000021877 -1236.74511763853 -0.000000173856 -1236.74511764938 -0.000000010849 -1236.74511764972 -0.000000000340 -1236.74511764984 -0.000000000113 -1236.74511764983 0.000000000009 -1236.74511765 17 1.231897943452e+03 -5.225754101231e+03 1.601868045360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 402653184 MDV= 263863206 LenX= 263863206 LenY= 263829641 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740791. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 5.38D+02 1.58D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 1.37D+02 1.77D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 8.07D-01 1.03D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 6.75D-04 2.66D-03. 61 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 1.40D-07 4.89D-05. 16 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 1.65D-11 5.45D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 4.17D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 356 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.551 14.938 156.452 0.028 -0.020 63.563 404.878 29.402 343.436 0.062 -0.075 101.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1054.300S 2018-03-21T15:34:26.000+01:00 -100.73318 -24.30758 -24.30401 -24.30400 -14.03490 -10.15631 -10.00569 -9.98998 -9.97506 -9.96122 -9.95424 -9.94982 -9.93574 -9.93426 -9.93350 -9.91460 -9.21218 -7.03797 -7.02432 -7.02365 -1.19110 -1.11662 -1.10973 -0.90997 -0.83048 -0.80488 -0.75009 -0.73819 -0.70842 -0.68325 -0.63724 -0.61023 -0.58229 -0.56368 -0.52669 -0.51778 -0.51656 -0.49551 -0.48796 -0.45260 -0.42411 -0.41984 -0.41170 -0.41123 -0.39959 -0.39401 -0.38865 -0.38851 -0.36745 -0.36270 -0.35864 -0.35416 -0.34463 -0.34257 -0.34079 -0.33255 -0.32456 -0.29639 -0.27881 -0.25672 -0.24159 -0.23502 -0.11632 -0.08864 -0.04531 -0.04168 -0.00709 0.03241 0.04929 0.07133 0.07885 0.08067 0.10581 0.11595 0.12046 0.13167 0.13930 0.14274 0.15556 0.15879 0.16837 0.18031 0.18930 0.21151 0.22414 0.22976 0.23444 0.24511 0.25161 0.26000 0.27641 0.28802 0.29466 0.29907 0.30306 0.32441 0.32640 0.33484 0.33907 0.34262 0.35243 0.36012 0.36384 0.37076 0.37457 0.38398 0.39098 0.39939 0.41340 0.44105 0.45459 0.47445 0.48035 0.48411 0.49828 0.51211 0.52961 0.57593 0.59103 0.61740 0.62873 0.63005 0.64763 0.66221 0.67662 0.67922 0.73766 0.74157 0.75399 0.77315 0.78801 0.80674 0.82402 0.85271 0.87817 0.87924 0.89084 0.94307 0.95800 0.95999 0.96456 0.96914 1.02511 1.02979 1.04317 1.04633 1.06096 1.08428 1.10408 1.11840 1.15335 1.16478 1.18966 1.19727 1.26591 1.31160 1.34029 1.41050 1.43713 1.75657 1.87457 2.19233 5.85184 5.88416 5.90609 8.84013 22.21631 22.37593 22.44861 22.50785 22.54521 22.58093 22.61452 22.64351 22.69151 22.71880 22.75514 31.52168 52.89117 52.93956 53.06083 217.75055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl F F F N C C C C C C C C C C C H H H H H H H -0.021310 -0.166569 -0.166541 -0.132110 0.008053 0.490175 -0.114024 -0.538647 0.451192 -0.190094 0.027970 -0.308798 -0.332192 -0.266660 -0.805992 0.293993 0.261295 0.274804 0.282924 0.243840 0.232971 0.237843 0.237875 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl F F F N C C C C C C C C C C C -0.021310 -0.166569 -0.166541 -0.132110 0.008053 0.490175 -0.114024 -0.277352 0.451192 -0.190094 0.027970 -0.033994 -0.088352 0.016264 -0.097303 0.293993 0.00000 -2.32712426e+00 1.01881129e-01 -2.54543770e-05 2.05551196e+02 1.49383379e+01 1.56451699e+02 2.81049998e-02 -1.97569879e-02 6.35632790e+01 -14.4776 -4.3655 0.0006 0.0011 0.0012 7.8336 7.9120 58.6225 100.2463 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 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|A|A|A|A|A|A|A|A|A|A|A|A -13.8796 58.6197 100.2193 110.2117 123.7325 157.7416 168.0833 198.0362 255.0869 267.2921 283.6219 325.4654 380.4704 394.3603 418.9271 455.2050 474.3649 496.9086 526.0813 541.7377 552.9316 614.0328 629.6235 687.3786 689.0761 775.5249 785.3998 811.5601 841.2092 875.2586 895.8407 901.7609 965.0258 981.5398 990.1518 1012.3811 1047.5940 1050.4015 1069.3165 1140.3537 1157.8396 1218.1460 1256.9407 1291.5583 1296.8999 1338.6686 1388.0320 1401.5628 1405.2113 1449.4154 1469.1558 1481.8767 1495.7339 1545.7482 1577.9239 1632.0540 2979.1354 3056.4911 3093.5315 3133.4448 3148.8090 3172.0338 3182.7579 16.1703 5.2323 1.0641 7.0870 10.5418 4.0208 8.1518 5.2119 8.2542 6.4934 10.0346 5.1344 6.4174 8.5026 3.6833 7.0692 7.6819 6.6154 7.0499 3.5663 7.6755 5.4180 12.6319 6.7361 4.4899 7.5109 3.3048 7.9258 1.4393 1.4859 5.3534 1.4815 3.2259 10.8641 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