Gaussian 09 GINC-KIMIK2072 CBGUSER 000191382 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 225.1037095999999 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,15,14,16,1,2,3,7,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:21FFFO1O1NNC3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s6;s7s8;;s8s10;s9;s10s12;s4s6;s5s7s14;s1s2s3s10;s11;s12;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9080.inp" -scrdir="/scratch/" chk=000191382.chk nprocshared=4 mem=3GB #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 000191382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 13 14 16 16 16 14 15 8 14 20 9 15 21 9 11 12 11 13 16 17 13 18 19 15 1.3422 1.3445 1.3445 1.2078 1.2065 1.4193 1.4062 1.0251 1.414 1.4124 1.0257 1.4237 1.403 1.4057 1.3996 1.4029 1.505 1.0933 1.3934 1.0909 1.0932 1.5412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 9 9 15 6 6 9 7 7 8 11 11 13 8 8 10 9 9 13 10 10 12 4 4 6 5 5 7 1 1 1 2 2 3 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 16 16 16 16 16 16 14 20 20 15 21 21 9 11 11 8 12 12 13 16 16 10 17 17 13 18 18 12 19 19 6 15 15 7 14 14 2 3 10 3 10 10 123.6879 118.4678 117.8443 123.7253 118.6407 117.634 119.4543 120.7291 119.8166 119.3811 120.9146 119.7042 120.695 118.2047 121.1004 119.5847 119.8745 120.5409 120.0185 120.2568 119.7247 120.181 120.9179 118.9011 119.7399 123.3462 116.9139 119.3306 123.8319 116.8375 103.6387 103.6247 116.3044 103.8778 113.9469 113.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 20 20 8 8 20 20 15 15 21 21 9 9 21 21 6 6 11 11 6 6 9 9 7 7 8 8 13 13 16 16 11 11 16 16 11 11 11 13 13 13 9 9 18 18 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 13 13 13 13 15 15 15 15 9 11 9 11 4 15 4 15 8 12 8 12 5 14 5 14 7 12 7 12 10 17 10 17 13 18 13 18 8 17 8 17 12 19 12 19 1 2 3 1 2 3 10 19 10 19 5 7 5 7 0.0028 -179.9979 -179.9947 0.0047 -179.9719 -0.0134 0.0256 179.9841 0.0012 -179.9896 -179.9953 0.0139 -179.9761 -0.0118 0.0205 179.9847 0.004 179.9949 -179.9953 -0.0045 179.9873 -0.0215 -0.0134 179.9778 179.9972 0.0041 0.0065 -179.9866 0.0296 -179.9616 179.9794 -0.0118 -0.0277 179.9652 -179.9761 0.0168 179.3996 -60.1129 58.8942 -0.6508 119.8367 -121.1562 0.0094 -179.9837 -179.9975 0.0094 -0.0633 179.9742 179.9798 0.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 126 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 21 21 21 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= 5671 NPrTT= 30241 LenC2= 5014 LenP2D= 17377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.37D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00698 0.00712 0.01009 0.01045 0.01516 0.01519 0.01520 0.01526 0.01699 0.01774 0.01824 0.02060 0.02071 0.02088 0.02094 0.02124 0.10393 0.10607 0.15271 0.16000 0.16001 0.16003 0.16014 0.21054 0.22406 0.23642 0.23874 0.24491 0.24684 0.25000 0.25000 0.25000 0.25002 0.25286 0.26288 0.29688 0.34414 0.34439 0.34705 0.37475 0.39218 0.39670 0.41504 0.42591 0.42833 0.43441 0.43518 0.43630 0.44601 0.45326 0.45457 0.46823 0.51906 0.56215 0.56793 0.94774 1.01297 RFO step: Lambda=-6.99908132D-06. 1 2 3 0.00154564 0.00000484 0.00000000 0.00000637 0.00000463 0.00000463 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.66760 2.68924 2.68890 2.37143 2.37043 2.65745 2.65440 1.93897 2.65167 2.65739 1.93911 2.69582 2.66251 2.67165 2.66835 2.67316 2.83701 2.07034 2.65767 2.06992 2.06485 2.90841 2.20603 2.07579 2.00136 2.20717 2.07526 2.00076 2.06143 2.12922 2.09253 2.06025 2.13080 2.09213 2.10879 2.06531 2.10909 2.08706 2.09522 2.10090 2.09839 2.09111 2.09369 2.08748 2.09544 2.10027 2.12906 2.13873 2.01539 2.12557 2.14152 2.01610 1.85921 1.85995 1.97030 1.83537 1.96477 1.96455 0.00004 -3.14135 -3.14155 0.00025 -3.14032 -0.00100 0.00127 3.14058 0.00014 -3.14154 -3.14155 -0.00005 -3.14051 -0.00110 0.00118 3.14058 0.00045 -3.14105 -3.14134 0.00034 3.14120 0.00041 -0.00019 -3.14098 3.14135 -0.00013 -0.00033 3.14137 0.00002 3.14081 3.14007 -0.00233 -0.00002 -3.14130 -3.14002 0.00188 3.12900 -1.04836 1.02236 -0.01415 2.09168 -2.12078 0.00017 3.14145 -3.14153 -0.00025 -0.00306 3.14074 3.14083 0.00144 -0.00065 0.00016 0.00013 -0.00044 -0.00024 0.00030 0.00044 -0.00011 0.00030 0.00042 -0.00009 0.00002 0.00001 -0.00019 0.00018 0.00001 -0.00044 -0.00014 0.00000 -0.00008 -0.00010 -0.00103 0.00005 0.00000 -0.00006 0.00002 0.00003 -0.00006 -0.00016 0.00022 -0.00006 -0.00008 0.00010 -0.00002 -0.00028 0.00009 0.00019 0.00017 0.00003 -0.00020 0.00007 -0.00010 0.00002 0.00012 -0.00013 0.00000 -0.00025 0.00016 0.00009 -0.00025 0.00017 0.00008 -0.00020 -0.00019 0.00060 -0.00013 -0.00007 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00005 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00012 -0.00014 -0.00001 0.00011 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00011 0.00002 0.00002 -0.00007 0.00009 0.00021 0.00020 0.00009 0.00010 -0.00006 -0.00014 0.00003 -0.00007 -0.00016 0.00004 0.00011 -0.00007 -0.00003 -0.00004 -0.00004 -0.00060 -0.00001 -0.00009 -0.00002 0.00002 -0.00021 -0.00001 0.00010 -0.00008 0.00000 0.00007 -0.00007 -0.00003 0.00004 -0.00002 -0.00005 0.00000 0.00005 0.00017 -0.00003 -0.00014 -0.00012 0.00010 0.00002 -0.00003 0.00003 0.00000 -0.00006 -0.00003 0.00010 -0.00022 0.00019 0.00003 -0.00023 0.00017 0.00005 -0.00001 0.00000 -0.00008 -0.00002 0.00005 0.00005 0.00001 0.00001 0.00000 0.00001 0.00005 -0.00004 0.00005 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00007 -0.00002 -0.00005 -0.00008 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00003 -0.00003 0.00006 -0.00090 0.00070 0.00064 -0.00025 -0.00003 0.00064 0.00090 -0.00023 0.00063 0.00084 -0.00019 0.00014 -0.00001 -0.00045 0.00044 0.00005 -0.00190 -0.00041 -0.00004 -0.00024 -0.00028 -0.00392 0.00033 0.00018 -0.00050 0.00019 0.00031 -0.00050 -0.00072 0.00099 -0.00028 -0.00037 0.00049 -0.00012 -0.00100 0.00034 0.00066 0.00072 0.00042 -0.00114 0.00022 -0.00049 0.00027 0.00045 -0.00074 0.00029 -0.00109 0.00081 0.00030 -0.00107 0.00082 0.00027 -0.00031 -0.00024 0.00275 -0.00134 -0.00054 -0.00056 -0.00080 -0.00128 -0.00060 -0.00107 -0.00570 0.00464 -0.00589 0.00445 -0.00080 -0.00132 -0.00058 -0.00110 -0.00565 0.00465 -0.00586 0.00444 -0.00142 -0.00091 -0.00095 -0.00044 0.00080 0.00055 0.00032 0.00006 0.00083 0.00050 0.00030 -0.00003 -0.00005 0.00021 -0.00037 -0.00011 -0.00010 0.00000 0.00024 0.00034 -0.00179 -0.00058 -0.00308 -0.00212 -0.00090 -0.00341 -0.00003 -0.00013 0.00030 0.00019 0.01463 0.00423 0.00423 -0.00617 -0.00081 0.00091 0.00085 -0.00016 0.00007 0.00058 0.00076 -0.00019 0.00056 0.00068 -0.00015 0.00025 -0.00008 -0.00048 0.00040 0.00001 -0.00250 -0.00043 -0.00013 -0.00026 -0.00027 -0.00412 0.00032 0.00027 -0.00059 0.00020 0.00038 -0.00058 -0.00074 0.00104 -0.00029 -0.00043 0.00049 -0.00007 -0.00083 0.00031 0.00052 0.00061 0.00051 -0.00112 0.00019 -0.00046 0.00027 0.00039 -0.00078 0.00039 -0.00134 0.00098 0.00033 -0.00131 0.00097 0.00032 -0.00032 -0.00024 0.00268 -0.00136 -0.00049 -0.00051 -0.00079 -0.00126 -0.00059 -0.00106 -0.00564 0.00460 -0.00584 0.00440 -0.00080 -0.00131 -0.00058 -0.00110 -0.00560 0.00461 -0.00581 0.00440 -0.00140 -0.00090 -0.00094 -0.00043 0.00080 0.00055 0.00031 0.00006 0.00082 0.00049 0.00029 -0.00003 -0.00005 0.00020 -0.00038 -0.00013 -0.00010 0.00001 0.00024 0.00035 -0.00183 -0.00065 -0.00310 -0.00217 -0.00098 -0.00344 -0.00003 -0.00013 0.00029 0.00019 0.01452 0.00420 0.00421 -0.00611 2.66679 2.69015 2.68974 2.37127 2.37050 2.65802 2.65516 1.93878 2.65223 2.65806 1.93896 2.69608 2.66243 2.67117 2.66875 2.67317 2.83451 2.06991 2.65754 2.06966 2.06458 2.90429 2.20635 2.07606 2.00078 2.20737 2.07563 2.00018 2.06069 2.13026 2.09224 2.05983 2.13129 2.09207 2.10796 2.06561 2.10961 2.08767 2.09574 2.09978 2.09858 2.09065 2.09396 2.08787 2.09467 2.10065 2.12772 2.13972 2.01572 2.12426 2.14249 2.01641 1.85889 1.85970 1.97297 1.83401 1.96428 1.96403 -0.00075 3.14058 3.14105 -0.00081 3.13723 0.00359 -0.00456 -3.13820 -0.00066 3.14033 3.14106 -0.00114 3.13708 0.00351 -0.00463 -3.13820 -0.00095 3.14123 3.14091 -0.00009 -3.14119 0.00096 0.00013 -3.14091 -3.14102 0.00036 -0.00004 3.14134 -0.00002 3.14101 3.13969 -0.00246 -0.00011 -3.14129 -3.13978 0.00223 3.12716 -1.04901 1.01926 -0.01631 2.09070 -2.12422 0.00014 3.14132 -3.14123 -0.00006 0.01146 -3.13824 -3.13815 -0.00467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001031 0.000187 0.005721 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.450249e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 13 14 16 16 16 14 15 8 14 20 9 15 21 9 11 12 11 13 16 17 13 18 19 15 1.4116 1.4231 1.4229 1.2549 1.2544 1.4063 1.4046 1.0261 1.4032 1.4062 1.0261 1.4266 1.4089 1.4138 1.412 1.4146 1.5013 1.0956 1.4064 1.0954 1.0927 1.5391 -DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.001 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 8 8 14 9 9 15 6 6 9 7 7 8 11 11 13 8 8 10 9 9 13 10 10 12 4 4 6 5 5 7 1 1 1 2 2 3 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 16 16 16 16 16 16 14 20 20 15 21 21 9 11 11 8 12 12 13 16 16 10 17 17 13 18 18 12 19 19 6 15 15 7 14 14 2 3 10 3 10 10 126.3962 118.9341 114.6697 126.4616 118.9034 114.635 118.1113 121.9956 119.8931 118.0439 122.0857 119.8705 120.8247 118.3333 120.8419 119.5796 120.0475 120.3729 120.2286 119.8117 119.9596 119.6036 120.06 120.3364 121.9862 122.5405 115.4732 121.7861 122.7 115.5137 106.5248 106.5671 112.8897 105.1589 112.5728 112.5603 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 14 14 20 20 8 8 20 20 15 15 21 21 9 9 21 21 6 6 11 11 6 6 9 9 7 7 8 8 13 13 16 16 11 11 16 16 11 11 11 13 13 13 9 9 18 18 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 13 13 13 13 15 15 15 9 11 9 11 4 15 4 15 8 12 8 12 5 14 5 14 7 12 7 12 10 17 10 17 13 18 13 18 8 17 8 17 12 19 12 19 1 2 3 1 2 3 10 19 10 19 5 7 5 0.0023 180.0141 180.0026 0.0144 180.0731 -0.0575 0.0729 -180.0578 0.008 180.0028 180.0025 -0.0027 180.0621 -0.0631 0.0674 -180.0578 0.0259 180.031 180.0144 0.0195 -180.0227 0.0233 -0.0107 -179.9647 -180.0137 -0.0077 -0.019 179.987 0.0014 179.9553 179.9126 -0.1336 -0.0009 -179.9832 -179.9098 0.1079 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13094 0.86128 1.02845 0.89193 1.24994 1.28507 1.41447 0.38294 0.39669 0.49636 1.13095 0.86129 1.02758 0.89881 1.39475 1.31626 1.23652 0.47923 0.42683 0.36761 1.13095 0.86129 1.02753 0.89891 1.39550 1.31150 1.24060 0.47974 0.42335 0.37068 1.13246 0.85919 0.97773 0.83355 1.21488 1.18389 1.00450 0.30897 0.29456 0.34436 1.13246 0.85918 0.97800 0.83276 1.11412 1.28718 1.00232 0.21128 0.39150 0.34305 1.15917 0.83105 0.82627 0.75254 0.97062 0.98626 1.15680 0.07676 0.20089 0.46969 1.15918 0.83105 0.82669 0.75268 0.96730 0.99121 1.15377 0.06252 0.20683 0.47007 1.17429 0.81401 0.76216 0.28176 0.89407 0.87253 0.83702 -0.10932 -0.10919 0.19783 1.17432 0.81403 0.76505 0.29243 0.84188 0.93074 0.82584 -0.07767 -0.10953 0.19334 1.17424 0.81407 0.75325 0.39169 0.87225 0.93471 0.84241 -0.09616 -0.22752 0.22833 1.17427 0.81401 0.74420 0.58470 0.90877 0.95059 0.79213 0.08409 0.21477 0.23466 1.17430 0.81409 0.74779 0.54185 0.91800 0.93575 0.79391 0.06079 0.13405 0.24854 1.17434 0.81406 0.75051 0.56581 0.94217 0.92794 0.76187 0.12319 0.11887 0.22602 1.17446 0.81410 0.79397 0.24771 0.84378 0.91373 0.76715 0.08964 0.15413 0.15440 1.17447 0.81409 0.79471 0.25128 0.86056 0.89612 0.76423 0.06083 0.18030 0.15351 1.17463 0.81378 0.82443 0.24558 0.91868 0.74164 0.72265 0.11301 0.11583 0.08390 0.51144 0.22304 0.51428 0.23958 0.51109 0.21927 0.48499 0.17349 0.48511 0.17626 -2.2277 2.5684 -0.0013 3.3999 -134.3124 -77.6440 -91.6082 3.8029 0.0036 -0.0201 -33.1241 23.5442 9.5800 3.8029 0.0036 -0.0201 -121.2321 20.2596 0.0168 -11.5265 34.1703 -0.0166 6.8284 -2.0210 -0.0853 0.0223 -5117.9521 -703.4641 -151.3751 32.4868 0.7260 50.9874 0.2485 0.3219 0.4190 -888.0538 -703.3440 -172.0656 0.0852 0.2584 -8.7044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.1037095999999 AuxInfo=1/0/N:13,12,11,10,9,8,15,14,16,1,2,3,7,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:21FFFO1O1NNC3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s6;s7s8;;s8s10;s9;s10s12;s4s6;s5s7s14;s1s2s3s10;s11;s12;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271706 0.000000 2.272185 2.260273 0.000000 8.469486 7.554472 7.540722 0.000000 8.683852 8.391670 8.388858 2.891741 0.000000 6.149089 5.301502 5.288038 2.327075 3.654677 0.000000 6.428754 6.388531 6.389742 3.655957 2.325781 2.748891 0.000000 4.865668 4.324417 4.316386 3.640878 4.166174 1.406261 2.426173 0.000000 5.051388 5.030923 5.032045 4.169127 3.637597 2.429647 1.403201 1.426568 0.000000 2.427997 2.432941 2.432615 6.050565 6.372382 3.740067 4.219568 2.437839 2.816953 0.000000 3.724172 3.004567 2.992054 4.787976 5.574835 2.462178 3.718450 1.408940 2.454314 1.412028 0.000000 4.183274 4.704859 4.713715 5.582622 4.789136 3.726298 2.464809 2.458211 1.413776 2.438127 2.832882 0.000000 2.776949 3.532494 3.543476 6.388585 6.052340 4.237959 3.741657 2.832393 2.445136 1.414577 2.458020 1.406378 0.000000 7.374524 6.642764 6.631833 1.254904 2.455226 1.404648 2.492113 2.508936 2.914705 4.946597 3.784966 4.328400 5.171972 0.000000 7.507162 7.158347 7.154714 2.453827 1.254379 2.490247 1.406228 2.912416 2.508337 5.158235 4.321291 3.789810 4.953147 1.539066 0.000000 1.411634 1.423084 1.422902 7.289203 7.849324 4.964110 5.720338 3.799804 4.318065 1.501283 2.501967 3.820676 2.536213 6.270581 6.621715 0.000000 4.090876 2.870366 2.845954 4.907789 6.211012 2.713646 4.599090 2.175136 3.448997 2.181399 1.095576 3.928451 3.450507 4.118212 4.967853 2.704784 0.000000 4.819443 5.614447 5.627287 6.215108 4.905383 4.604221 2.714191 3.450733 2.176770 3.432453 3.928233 1.095354 2.171704 4.972058 4.120357 4.705152 5.023804 0.000000 2.406605 3.781228 3.798746 7.467126 6.959274 5.330627 4.633528 3.925028 3.437225 2.177942 3.445251 2.173508 1.092672 6.241317 5.921808 2.753053 4.349344 2.505276 0.000000 6.367309 5.232435 5.213209 2.501137 4.486729 1.026057 3.774879 2.103931 3.358470 4.066911 2.665791 4.554376 4.838876 2.056440 3.408118 5.063491 2.481950 5.504854 5.917003 0.000000 6.834606 7.042318 7.047492 4.486868 2.498272 3.774933 1.026134 3.355371 2.100906 4.818831 4.547263 2.667018 4.063727 3.409509 2.057522 6.306448 5.500055 2.481288 4.785354 4.800861 0.000000 1.3683012 0.2531577 0.2227724 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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 5671 NPrTT= 30241 LenC2= 5001 LenP2D= 17286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.67D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -904.108816607766 -903.758777296304 0.350039311462 -904.227701796381 -0.468924500077 -904.447222660049 -0.219520863668 -904.451662242519 -0.004439582470 -904.453804098453 -0.002141855934 -904.454041303361 -0.000237204908 -904.454081143626 -0.000039840265 -904.454088652415 -0.000007508788 -904.454089976872 -0.000001324458 -904.453991336195 0.000098640677 -904.453991460961 -0.000000124766 -904.453991463907 -0.000000002946 -904.453991537059 -0.000000073152 -904.453991549617 -0.000000012558 -904.453991550144 -0.000000000527 -904.453991550256 -0.000000000112 -904.453991550293 -0.000000000037 -904.453991550294 -0.000000000001 -904.453991550 19 9.015483725882e+02 -4.277312232506e+03 1.395495753058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 402653184 MDV= 296905473 LenX= 296905473 LenY= 296876132 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.76463868e-01 1.01047459e+00 -4.97685140e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.031903835 0.063769011 0.000639610 -0.001697000 -0.040397252 -0.062917748 -0.001164664 -0.041558832 0.062081326 0.057201576 -0.046028858 0.000051346 0.072937472 0.016108821 -0.000055862 -0.012367477 0.023802499 -0.000010999 -0.018118529 -0.016860070 0.000019530 0.007021154 -0.009207480 0.000006089 0.010555082 0.004692533 -0.000023928 -0.009650246 0.000723689 0.000116599 0.001826001 -0.004619533 -0.000012914 0.003713476 0.001996657 -0.000013558 -0.010018170 0.008665966 -0.000022883 -0.048155986 0.030060198 -0.000104605 -0.060325559 -0.004021537 0.000103659 0.033843901 0.015782683 0.000062467 -0.000423666 -0.001517062 0.000047559 0.001508646 0.002484017 -0.000002927 -0.002025821 -0.001724357 0.000036948 0.003979877 -0.000108917 0.000000464 0.003263769 -0.002042175 -0.000000174 0.072937472 0.024385514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -904.479218528415 -904.479307804578 -0.000089276164 -904.479255638019 0.000052166560 -904.479336503710 -0.000080865691 -904.479347710338 -0.000011206629 -904.479337287062 0.000010423277 -904.479336840195 0.000000446867 -904.479337456174 -0.000000615979 -904.479337497127 -0.000000040953 -904.479337564387 -0.000000067260 -904.479337567183 -0.000000002796 -904.479337567221 -0.000000000038 -904.479337567287 -0.000000000066 -904.479337567269 0.000000000018 -904.479337567 14 9.005543809563e+02 -4.249707621841e+03 1.382325054559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 402653184 MDV= 296905473 LenX= 296905473 LenY= 296876132 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= 14535 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 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 -24.321934 -24.314343 -24.314126 -18.779371 -18.777494 -14.092056 -14.090341 -10.168307 -10.048107 -10.046998 -10.010533 -10.009432 -9.972296 -9.964702 -9.959883 -9.957890 -1.201463 -1.128230 -1.120061 -1.008905 -0.981483 -0.935434 -0.893082 -0.831262 -0.755128 -0.734004 -0.675194 -0.670529 -0.628165 -0.609407 -0.563350 -0.544318 -0.536640 -0.533398 -0.527847 -0.509597 -0.490515 -0.454608 -0.445814 -0.441977 -0.419253 -0.403691 -0.400787 -0.391916 -0.391776 -0.388058 -0.387476 -0.374916 -0.371719 -0.369943 -0.356413 -0.356279 -0.321907 -0.311283 -0.259115 -0.258363 -0.237391 -0.231877 -0.119522 -0.093639 -0.079549 -0.006079 0.014833 0.024889 0.025668 0.028352 0.047669 0.056855 0.092706 0.098591 0.110080 0.118923 0.134876 0.142734 0.150774 0.160673 0.183470 0.195527 0.213722 0.222684 0.226525 0.240524 0.240674 0.252040 0.264752 0.275232 0.277701 0.287801 0.294750 0.318301 0.321390 0.337995 0.343144 0.356230 0.359396 0.363921 0.378596 0.379188 0.386452 0.398977 0.407813 0.409039 0.429958 0.449517 0.473700 0.475976 0.493580 0.514984 0.538088 0.575410 0.586287 0.593094 0.615122 0.634456 0.646626 0.659328 0.696222 0.725065 0.745078 0.758403 0.760719 0.771194 0.793323 0.800070 0.813402 0.814607 0.852673 0.863278 0.884524 0.893381 0.911491 0.927660 0.932149 0.940790 0.975818 0.988609 1.004409 1.030920 1.070796 1.071277 1.085848 1.096374 1.111787 1.145084 1.214605 1.314076 1.379114 1.406560 1.458413 1.641718 1.678537 1.748786 1.850394 2.177608 22.174898 22.325106 22.381864 22.490048 22.502211 22.545831 22.599226 22.666964 22.732964 31.428485 31.477558 41.513038 41.527366 52.882534 52.922818 53.049316 37.166590 37.166991 37.167038 29.117037 29.117057 22.043815 22.043903 15.964985 15.957080 15.956898 15.955092 15.954507 15.953581 15.953553 15.954434 15.954804 3.297863 3.866181 3.883689 2.333360 2.590409 2.063088 2.217479 1.630693 1.884207 1.733217 1.885313 1.886299 1.774293 2.219982 1.521735 1.918532 1.671422 2.360584 2.708948 1.744914 1.798778 1.202530 1.636577 1.309418 1.881103 2.995480 3.076168 1.584484 2.448141 2.355220 1.545729 2.595187 2.986041 2.387473 3.472810 2.676205 1.587506 1.779813 2.465316 1.617212 2.406865 1.849567 2.085147 1.887021 1.616505 2.343537 3.039705 2.374596 1.915163 2.344436 2.717057 1.992812 2.423986 1.837437 2.001961 1.631282 2.044605 2.205628 1.410806 2.065154 1.223818 1.812607 1.266504 1.845788 1.721169 1.979822 1.492194 1.425782 2.513924 1.422844 1.853964 1.936625 1.396527 1.287047 2.304855 1.756698 2.236472 1.850344 2.162169 1.507456 1.594631 2.361141 1.771868 2.071498 1.631098 2.647091 2.057903 3.122377 1.563483 2.648444 2.819635 2.029899 2.014805 3.273484 2.524698 2.738892 2.529351 2.197941 2.369651 2.521199 2.669497 2.557263 2.875496 3.340858 2.620230 2.860976 2.864545 2.757003 2.608959 2.890727 2.555853 3.331187 2.798433 2.846454 2.838300 2.760880 2.769241 3.469928 3.072706 2.945561 2.947009 3.030705 3.404763 3.033226 2.990706 2.850280 3.096179 3.199214 2.940486 2.988112 3.579760 2.974309 4.153451 5.150523 5.174975 6.303223 6.357369 6.464944 57.408565 57.415620 57.395984 57.380642 57.409451 57.407283 57.394305 57.399588 57.384616 80.074217 80.070709 105.844671 105.843370 135.443427 135.437127 135.431850 9.005543809563D+02 PT586.200S 2017-10-20T08:00:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F O O N N C C C C C C C C C H H H H H -0.138074 -0.139837 -0.140037 -0.154098 -0.151864 -0.430055 -0.421284 0.384830 0.349568 0.312738 -0.502206 -0.369054 -0.404767 0.046928 0.049896 0.245866 0.265514 0.246137 0.269641 0.341528 0.338629 0.00000 -14.09206 -14.09034 -10.16831 -10.04811 -10.04700 -10.01053 -10.00943 -9.97230 -9.96470 -9.95988 -9.95789 -1.20146 -1.12823 -1.12006 -1.00891 -0.98148 -0.93543 -0.89308 -0.83126 -0.75513 -0.73400 -0.67519 -0.67053 -0.62816 -0.60941 -0.56335 -0.54432 -0.53664 -0.53340 -0.52785 -0.50960 -0.49052 -0.45461 -0.44581 -0.44198 -0.41925 -0.40369 -0.40079 -0.39192 -0.39178 -0.38806 -0.38748 -0.37492 -0.37172 -0.36994 -0.35641 -0.35628 -0.32191 -0.31128 -0.25911 -0.25836 -0.23739 -0.23188 -0.11952 -0.09364 -0.07955 -0.00608 0.01483 0.02489 0.02567 0.02835 0.04767 0.05686 0.09271 0.09859 0.11008 0.11892 0.13488 0.14273 0.15077 0.16067 0.18347 0.19553 0.21372 0.22268 0.22652 0.24052 0.24067 0.25204 0.26475 0.27523 0.27770 0.28780 0.29475 0.31830 0.32139 0.33800 0.34314 0.35623 0.35940 0.36392 0.37860 0.37919 0.38645 0.39898 0.40781 0.40904 0.42996 0.44952 0.47370 0.47598 0.49358 0.51498 0.53809 0.57541 0.58629 0.59309 0.61512 0.63446 0.64663 0.65933 0.69622 0.72506 0.74508 0.75840 0.76072 0.77119 0.79332 0.80007 0.81340 0.81461 0.85267 0.86328 0.88452 0.89338 0.91149 0.92766 0.93215 0.94079 0.97582 0.98861 1.00441 1.03092 1.07080 1.07128 1.08585 1.09637 1.11179 1.14508 1.21460 1.31408 1.37911 1.40656 1.45841 1.64172 1.67854 1.74879 1.85039 2.17761 22.17490 22.32511 22.38186 22.49005 22.50221 22.54583 22.59923 22.66696 22.73296 31.42849 31.47756 41.51304 41.52737 52.88253 52.92282 53.04932 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 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 -24.32193 -24.31434 -24.31413 -18.77937 -18.77749 -14.09206 -14.09034 -10.16831 -10.04811 -10.04700 -10.01053 -10.00943 -9.97230 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1S|2S|20 H 1S|2S|21 H 1S|2S 1.13102 0.86123 1.03114 0.90938 1.27304 1.23139 1.40687 0.41451 0.40118 0.50162 1.13104 0.86124 1.03086 0.91507 1.39997 1.30343 1.20224 0.49142 0.44198 0.38717 1.13104 0.86124 1.03081 0.91515 1.40083 1.29656 1.20841 0.49188 0.43805 0.39067 1.13256 0.85910 0.98194 0.85571 1.18339 1.17646 1.00305 0.31898 0.31546 0.35678 1.13256 0.85910 0.98213 0.85555 1.07151 1.29049 1.00074 0.22688 0.40781 0.35572 1.15916 0.83107 0.82616 0.74900 0.97285 0.99521 1.15161 0.06390 0.20320 0.46339 1.15916 0.83106 0.82682 0.74752 0.97138 0.99947 1.14865 0.04236 0.21485 0.46302 1.17429 0.81402 0.76273 0.28186 0.89212 0.87501 0.83745 -0.10975 -0.10045 0.19701 1.17432 0.81404 0.76537 0.29555 0.83922 0.93231 0.82561 -0.07754 -0.10296 0.19241 1.17426 0.81410 0.75447 0.39285 0.86641 0.92957 0.84128 -0.13964 -0.21445 0.23442 1.17429 0.81403 0.74465 0.58937 0.90206 0.94938 0.78762 0.07922 0.20686 0.23219 1.17432 0.81411 0.74744 0.55102 0.91079 0.93270 0.79152 0.05784 0.12928 0.24907 1.17437 0.81407 0.75160 0.57439 0.93956 0.92210 0.75518 0.11781 0.11378 0.22546 1.17452 0.81414 0.79227 0.26635 0.83298 0.90442 0.75849 0.08642 0.15071 0.16605 1.17452 0.81414 0.79289 0.26776 0.85001 0.88810 0.75636 0.04938 0.18574 0.16525 1.17489 0.81370 0.81431 0.36110 0.88627 0.70557 0.69153 0.10823 0.10709 0.08140 0.50945 0.22358 0.51177 0.24303 0.50996 0.21609 0.48466 0.17064 0.48500 0.17306 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F O O N N C C C C C C C C C H H H H H -0.161383 -0.164427 -0.164615 -0.183448 -0.182498 -0.415543 -0.404290 0.375706 0.341686 0.346746 -0.479680 -0.358082 -0.388320 0.053647 0.055848 0.255908 0.266965 0.245197 0.273947 0.344693 0.341946 0.00000 -1.04682027e+00 1.08553008e+00 1.17224071e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6608 2.7591 0.0030 3.8331 -137.4992 -78.1931 -92.1240 3.8964 -0.0079 -0.0275 -34.8938 24.4124 10.4814 3.8964 -0.0079 -0.0275 -135.5849 21.2839 0.0758 -12.5030 36.3609 0.0554 6.9421 -1.7567 -0.0734 0.0294 -5259.8774 -718.0757 -161.3600 41.0634 0.4828 56.3160 0.2979 0.1083 0.4867 -909.4524 -721.4168 -175.6432 0.1105 0.2084 -6.9571 0 -904.4793376 3.452E-9 3.843E-4 -25.9426697,18.1499869,7.7926828,2.896898,-0.0058932,-0.0204379 C01 [X(C9H5F3N2O2)] -1.0468203 1.0855301 0.0011722 @ 0.000197045 -0.000687430 -0.000003252 -0.000059441 -0.000145815 -0.000081314 -0.000040700 -0.000151448 0.000040065 -0.000437339 0.000186415 0.000111999 -0.000287595 0.000073493 -0.000106311 -0.000135371 -0.000356482 0.000045006 0.000014633 0.000444526 -0.000041005 -0.000300302 -0.000085554 0.000024399 -0.000352241 0.000203280 -0.000026575 -0.000920727 -0.000414152 0.000010333 0.000343700 0.000063699 0.000015155 0.000027127 -0.000089775 -0.000006786 0.000244092 0.000045845 -0.000015929 0.001068626 0.000983763 -0.000325872 0.000337319 -0.001427370 0.000317451 0.000229117 0.001404114 0.000034936 -0.000081494 0.000161677 0.000004069 0.000043368 -0.000092350 0.000001633 0.000034143 -0.000108684 0.000003477 0.000048750 0.000097328 0.000000013 0.000027289 -0.000105080 -0.000001492 225.1037095999999 AuxInfo=1/0/N:13,12,11,10,9,8,15,14,16,1,2,3,7,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:21FFFO1O1NNC3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s6;s7s8;;s8s10;s9;s10s12;s4s6;s5s7s14;s1s2s3s10;s11;s12;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000191382 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H5F3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.1037095999999 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,15,14,16,1,2,3,7,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:21FFFO1O1NNC3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s6;s7s8;;s8s10;s9;s10s12;s4s6;s5s7s14;s1s2s3s10;s11;s12;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9465.inp" -scrdir="/scratch/" chk=000191382-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 000191382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001439 0.000386 0.034636 0.008846 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.195510e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1062.3488621510 170 404 170 58 58 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 21 21 21 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 0 225.1037095999999 AuxInfo=1/0/N:13,12,11,10,9,8,15,14,16,1,2,3,7,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:21FFFO1O1NNC3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s6;s7s8;;s8s10;s9;s10s12;s4s6;s5s7s14;s1s2s3s10;s11;s12;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271707 0.000000 2.272185 2.260273 0.000000 8.469486 7.554473 7.540721 0.000000 8.683851 8.391669 8.388858 2.891741 0.000000 6.149088 5.301501 5.288038 2.327075 3.654677 0.000000 6.428754 6.388531 6.389742 3.655958 2.325780 2.748891 0.000000 4.865667 4.324416 4.316386 3.640878 4.166174 1.406261 2.426174 0.000000 5.051388 5.030923 5.032044 4.169127 3.637596 2.429646 1.403201 1.426568 0.000000 2.427996 2.432941 2.432614 6.050565 6.372382 3.740067 4.219568 2.437840 2.816954 0.000000 3.724172 3.004567 2.992054 4.787976 5.574835 2.462178 3.718451 1.408940 2.454314 1.412029 0.000000 4.183274 4.704860 4.713715 5.582622 4.789135 3.726298 2.464809 2.458212 1.413777 2.438128 2.832883 0.000000 2.776949 3.532494 3.543475 6.388585 6.052340 4.237959 3.741658 2.832393 2.445136 1.414576 2.458020 1.406378 0.000000 7.374524 6.642764 6.631832 1.254904 2.455225 1.404648 2.492113 2.508936 2.914705 4.946597 3.784966 4.328400 5.171972 0.000000 7.507161 7.158347 7.154713 2.453828 1.254378 2.490247 1.406227 2.912416 2.508337 5.158236 4.321291 3.789810 4.953147 1.539066 0.000000 1.411633 1.423084 1.422902 7.289203 7.849324 4.964110 5.720339 3.799804 4.318066 1.501283 2.501968 3.820677 2.536213 6.270582 6.621715 0.000000 4.090876 2.870366 2.845954 4.907789 6.211011 2.713646 4.599090 2.175136 3.448997 2.181400 1.095576 3.928451 3.450506 4.118211 4.967853 2.704784 0.000000 4.819443 5.614446 5.627287 6.215109 4.905383 4.604221 2.714191 3.450733 2.176770 3.432452 3.928233 1.095353 2.171704 4.972058 4.120356 4.705152 5.023803 0.000000 2.406605 3.781228 3.798745 7.467126 6.959274 5.330626 4.633528 3.925028 3.437224 2.177941 3.445251 2.173508 1.092671 6.241316 5.921808 2.753053 4.349343 2.505275 0.000000 6.367309 5.232435 5.213209 2.501136 4.486728 1.026057 3.774878 2.103930 3.358469 4.066911 2.665791 4.554376 4.838875 2.056440 3.408118 5.063491 2.481950 5.504854 5.917003 0.000000 6.834606 7.042318 7.047492 4.486869 2.498272 3.774933 1.026134 3.355372 2.100906 4.818831 4.547263 2.667017 4.063727 3.409509 2.057522 6.306448 5.500055 2.481288 4.785353 4.800860 0.000000 C9H5F3N2O2 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 0 225.1037095999999 AuxInfo=1/0/N:13,12,11,10,9,8,15,14,16,1,2,3,7,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:21FFFO1O1NNC3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s6;s7s8;;s8s10;s9;s10s12;s4s6;s5s7s14;s1s2s3s10;s11;s12;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3683011 0.2531577 0.2227724 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= 5671 NPrTT= 30241 LenC2= 5001 LenP2D= 17286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.67D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -904.113958414544 -903.612330952719 0.501627461825 -904.153306257356 -0.540975304637 -904.470825139248 -0.317518881892 -904.475881032724 -0.005055893476 -904.478742487002 -0.002861454278 -904.479221940491 -0.000479453488 -904.479321092658 -0.000099152168 -904.479351769971 -0.000030677312 -904.479354776327 -0.000003006356 -904.479343837639 0.000010938688 -904.479343831552 0.000000006087 -904.479343899554 -0.000000068002 -904.479344040020 -0.000000140466 -904.479344077206 -0.000000037186 -904.479344078032 -0.000000000825 -904.479344078141 -0.000000000110 -904.479344078129 0.000000000012 -904.479344078130 -0.000000000001 -904.479344078 19 9.005543272443e+02 -4.249707554981e+03 1.382325021507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 402653184 MDV= 296905197 LenX= 296905197 LenY= 296875856 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= 14535 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146937. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.84D-15 1.52D-09 XBig12= 7.30D+02 2.20D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.84D-15 1.52D-09 XBig12= 2.41D+02 2.29D+00. 63 vectors produced by pass 2 Test12= 9.84D-15 1.52D-09 XBig12= 5.97D-01 1.25D-01. 63 vectors produced by pass 3 Test12= 9.84D-15 1.52D-09 XBig12= 8.28D-04 3.21D-03. 58 vectors produced by pass 4 Test12= 9.84D-15 1.52D-09 XBig12= 3.37D-07 5.94D-05. 17 vectors produced by pass 5 Test12= 9.84D-15 1.52D-09 XBig12= 3.09D-11 5.79D-07. 3 vectors produced by pass 6 Test12= 9.84D-15 1.52D-09 XBig12= 4.75D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 330 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.088 11.405 121.911 -0.015 -0.002 52.629 464.291 38.165 258.905 -0.071 -0.021 82.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT891.400S 2017-10-20T08:04:11.000+02:00 -24.32193 -24.31434 -24.31413 -18.77937 -18.77750 -14.09206 -14.09034 -10.16831 -10.04811 -10.04700 -10.01053 -10.00943 -9.97230 -9.96470 -9.95988 -9.95789 -1.20146 -1.12823 -1.12006 -1.00891 -0.98148 -0.93543 -0.89308 -0.83126 -0.75513 -0.73400 -0.67519 -0.67053 -0.62817 -0.60941 -0.56335 -0.54432 -0.53664 -0.53340 -0.52785 -0.50960 -0.49052 -0.45461 -0.44581 -0.44198 -0.41925 -0.40369 -0.40079 -0.39192 -0.39178 -0.38806 -0.38748 -0.37492 -0.37172 -0.36994 -0.35641 -0.35628 -0.32191 -0.31128 -0.25912 -0.25836 -0.23739 -0.23188 -0.11952 -0.09364 -0.07955 -0.00608 0.01483 0.02489 0.02567 0.02835 0.04767 0.05685 0.09271 0.09859 0.11008 0.11892 0.13488 0.14273 0.15077 0.16067 0.18347 0.19553 0.21371 0.22268 0.22653 0.24052 0.24067 0.25203 0.26475 0.27523 0.27770 0.28780 0.29475 0.31830 0.32139 0.33799 0.34314 0.35622 0.35939 0.36392 0.37860 0.37919 0.38644 0.39898 0.40782 0.40903 0.42996 0.44952 0.47370 0.47598 0.49358 0.51498 0.53809 0.57541 0.58629 0.59309 0.61512 0.63446 0.64663 0.65932 0.69622 0.72507 0.74508 0.75840 0.76072 0.77119 0.79332 0.80007 0.81340 0.81461 0.85268 0.86328 0.88452 0.89338 0.91149 0.92766 0.93215 0.94079 0.97582 0.98860 1.00441 1.03091 1.07080 1.07128 1.08585 1.09637 1.11178 1.14508 1.21460 1.31408 1.37912 1.40656 1.45841 1.64172 1.67854 1.74879 1.85039 2.17761 22.17490 22.32511 22.38186 22.49005 22.50221 22.54583 22.59922 22.66696 22.73296 31.42848 31.47756 41.51304 41.52737 52.88253 52.92282 53.04932 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 F F F O O N N C C C C C C C C C H H H H H -0.161382 -0.164427 -0.164614 -0.183449 -0.182500 -0.415555 -0.404289 0.375714 0.341687 0.346711 -0.479702 -0.358069 -0.388308 0.053656 0.055850 0.255916 0.266974 0.245199 0.273948 0.344694 0.341945 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 F F F O O N N C C C C C C C C C -0.161382 -0.164427 -0.164614 -0.183449 -0.182500 -0.070861 -0.062344 0.375714 0.341687 0.346711 -0.212728 -0.112870 -0.114360 0.053656 0.055850 0.255916 0.00000 1.03553122e+00 1.09628085e+00 -2.54647175e-03 2.07087903e+02 1.14048332e+01 1.21910610e+02 -1.47793955e-02 -2.30104878e-03 5.26294062e+01 -22.6592 -0.0006 -0.0005 0.0010 1.8433 9.2617 14.4220 57.7419 89.4176 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 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 -21.7818 57.7258 89.4026 125.8955 132.3011 219.7952 253.4070 273.8658 277.5707 333.2371 376.7857 379.7055 417.6103 432.6306 456.1859 478.4977 485.9531 524.1935 580.1675 602.3454 631.4741 654.7350 698.1435 698.7480 735.1709 748.3208 749.3690 773.3001 829.1914 854.8584 879.8173 920.3496 952.6514 984.9507 1012.6990 1053.4468 1153.6692 1169.4157 1217.3081 1250.4806 1273.4048 1299.3303 1323.6355 1368.1509 1399.3088 1446.8180 1484.4468 1526.2499 1611.3625 1630.7136 1641.7210 1647.7233 3146.1921 3148.6523 3185.9533 3497.2385 3499.9062 11.6526 11.7520 7.5060 11.9862 8.8487 5.5952 11.6152 12.0444 5.7327 14.8876 9.0306 6.7331 3.8903 8.9343 3.6038 9.3846 7.2276 10.7716 8.1300 8.0550 4.8402 8.7680 1.3972 7.2062 3.2422 8.4112 1.4499 4.6209 1.4391 3.8738 1.5803 6.3670 1.4136 8.3784 5.8142 4.2041 1.7067 3.5396 1.9332 2.2750 2.5502 2.9976 3.1146 1.6897 5.7061 2.6043 3.7756 3.4806 7.4002 5.9876 7.4340 6.2774 1.0910 1.0928 1.0953 1.0767 1.0767 0.0033 0.0231 0.0353 0.1119 0.0913 0.1593 0.4395 0.5322 0.2602 0.9741 0.7554 0.5720 0.3997 0.9853 0.4419 1.2660 1.0056 1.7439 1.6123 1.7219 1.1372 2.2145 0.4012 2.0730 1.0324 2.7751 0.4797 1.6281 0.5830 1.6679 0.7207 3.1775 0.7559 4.7890 3.5132 2.7488 1.3384 2.8519 1.6878 2.0960 2.4364 2.9817 3.2150 1.8635 6.5828 3.2120 4.9019 4.7770 11.3208 9.3812 11.8051 10.0415 6.3625 6.3834 6.5502 7.7590 7.7705 0.0301 4.6617 1.1643 5.0093 1.7625 0.0400 7.2305 0.8131 1.9648 2.8058 2.0096 4.8569 4.0112 0.4643 9.3640 10.7465 0.7833 0.7048 0.3479 20.8881 1.9689 5.8497 0.3875 3.1496 5.6476 9.2004 167.7500 0.0389 102.9805 0.2854 48.5594 49.6902 12.5282 215.2262 194.2247 126.1346 4.3759 49.6870 263.4106 23.4377 2.4493 37.4310 317.7817 38.0833 61.9973 0.9962 40.3740 9.3811 36.0518 129.8391 98.8137 682.5771 5.0895 0.6787 0.6487 52.5850 11.5965 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.38 -0.11 -0.33 -0.19 0.10 0.32 -0.20 0.00 0.00 0.20 0.00 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