Gaussian 09 GINC-KIMIK2021 CBGUSER 000242850 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 215.13030959999992 0 1 AuxInfo=1/0/N:13,14,15,9,10,12,8,16,11,6,7,5,3,2,1,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24FFFNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s5;s6;s6;s2s8;s7;s9;s10;s11s12;s3s13s14;s4;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20365.inp" -scrdir="/scratch/" chk=000242850.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 000242850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 7 11 16 5 6 17 7 8 9 10 12 11 18 13 19 14 20 15 15 21 16 22 16 23 24 1.3379 1.3335 1.335 1.4029 1.4279 1.0187 1.4261 1.4091 1.4118 1.409 1.3912 1.3961 1.0904 1.3939 1.0894 1.3944 1.0913 1.3958 1.3996 1.0923 1.3988 1.0903 1.3983 1.0906 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 7 4 4 9 1 1 5 5 5 11 6 6 13 6 6 14 2 2 8 7 7 15 9 9 16 10 10 16 11 11 12 3 3 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 17 17 7 8 8 9 10 10 5 12 12 11 18 18 13 19 19 14 20 20 8 15 15 15 21 21 16 22 22 16 23 23 12 24 24 13 14 14 124.9682 118.4647 116.5506 120.167 122.583 117.2323 117.8206 121.5446 120.57 119.2995 117.7505 122.95 118.6296 120.8125 120.5369 119.8758 120.4667 119.6559 119.8583 120.3565 119.7789 117.6507 118.2498 124.0988 119.4439 120.5084 120.047 118.3454 120.5426 121.1114 118.4114 120.4607 121.1264 117.6339 121.6391 120.7266 118.5049 118.5632 122.9317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 6 6 17 17 5 5 17 17 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 1 1 5 5 5 5 18 18 6 6 19 19 6 6 20 20 2 2 8 8 7 7 21 21 9 9 22 22 10 10 23 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 9 10 9 10 1 12 1 12 11 18 11 18 13 19 13 19 14 20 14 20 15 21 15 21 2 15 2 15 16 22 16 22 16 23 16 23 12 24 12 24 11 24 11 24 3 14 3 14 3 13 3 13 164.0368 -17.5353 -17.491 160.9369 144.6948 -38.2181 -33.8038 143.2834 -0.7331 179.329 -179.2433 0.8188 -179.6686 -1.3287 -1.1972 177.1427 177.6305 -2.8245 0.5136 -179.9414 -178.0118 1.0681 -1.0039 178.076 -179.8148 -0.1148 0.124 179.824 -179.5931 0.7179 2.0623 -177.6267 0.2377 179.9489 -179.311 0.4002 0.7186 -179.7228 -178.3666 1.192 -179.4514 0.3436 0.2359 -179.9691 -0.6482 179.5548 179.6504 -0.1466 179.6549 -0.5251 -0.0545 179.7655 179.8633 0.0434 0.3077 -179.5122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5638 LenP2D= 19244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.30D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00564 0.01482 0.01794 0.01800 0.01883 0.01986 0.01997 0.02043 0.02046 0.02073 0.02107 0.02113 0.02122 0.02126 0.02140 0.02142 0.02143 0.02157 0.02166 0.02209 0.02686 0.15273 0.15872 0.15989 0.15998 0.16000 0.16005 0.16022 0.16214 0.18805 0.21975 0.22453 0.23114 0.23370 0.23701 0.24094 0.24857 0.24919 0.25015 0.25061 0.31311 0.34574 0.34707 0.34757 0.34808 0.34846 0.35048 0.35218 0.38240 0.39844 0.41177 0.41467 0.41850 0.43483 0.44358 0.44549 0.44769 0.45329 0.45705 0.45893 0.46236 0.46760 0.48463 0.52792 0.58065 0.58543 RFO step: Lambda=-1.80120171D-07. 1 2 3 0.00163856 0.00000244 0.00000000 0.00000077 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 D53 D54 D55 D56 2.68478 2.66471 2.66464 2.64284 2.68072 1.93193 2.69324 2.68731 2.68939 2.68808 2.63642 2.65405 2.06192 2.66272 2.07104 2.66554 2.06517 2.65438 2.67599 2.06593 2.65585 2.06658 2.65420 2.06692 2.06321 2.25197 2.00168 2.02944 2.05861 2.19116 2.03234 2.05962 2.14452 2.07783 2.03046 2.08514 2.16749 2.07327 2.12541 2.08373 2.10981 2.08744 2.08588 2.10147 2.10184 2.07898 2.04676 2.06505 2.17133 2.07801 2.08662 2.11854 2.06746 2.11845 2.09718 2.07519 2.11298 2.09486 2.04362 2.11008 2.12948 2.07380 2.07503 2.13434 2.93703 -0.25646 -0.18881 2.90089 2.67724 -0.51778 -0.48032 2.60784 -0.01428 3.11240 -3.10872 0.01796 -3.11456 -0.01556 -0.02417 3.07483 3.09393 -0.05855 0.00366 3.13437 -3.10646 -0.01073 -0.01883 3.07691 3.12886 -0.01873 0.00261 3.13821 -3.13982 0.01154 0.04333 -3.08849 0.01484 -3.14146 -3.11588 0.01102 0.01501 3.13783 -3.08132 0.04150 -3.12240 0.01588 0.00933 -3.13558 -0.01609 3.12885 3.13160 -0.00664 3.12837 -0.01905 0.00129 3.13706 3.13999 0.00422 0.01696 -3.11880 0.00002 0.00008 0.00009 0.00007 -0.00009 0.00001 0.00000 -0.00007 0.00002 0.00005 0.00003 0.00000 0.00002 -0.00004 0.00001 -0.00003 0.00000 0.00003 -0.00007 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00006 0.00005 0.00002 0.00001 -0.00003 0.00001 0.00006 -0.00007 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00006 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00014 -0.00013 0.00003 0.00014 -0.00015 0.00014 0.00001 0.00008 0.00013 0.00004 -0.00007 0.00005 0.00005 -0.00001 0.00011 -0.00008 0.00005 0.00015 0.00007 0.00005 0.00007 0.00006 0.00048 -0.00017 -0.00031 -0.00015 0.00004 0.00010 -0.00004 0.00020 -0.00017 0.00005 0.00022 -0.00028 0.00020 -0.00004 -0.00016 0.00008 -0.00001 -0.00007 0.00002 0.00015 -0.00017 0.00010 0.00022 -0.00032 0.00016 -0.00010 -0.00005 0.00018 -0.00004 -0.00014 0.00024 -0.00014 -0.00009 0.00013 -0.00003 -0.00010 0.00013 0.00022 -0.00036 -0.00085 -0.00077 -0.00118 -0.00110 0.00146 0.00124 0.00180 0.00157 0.00007 -0.00001 0.00000 -0.00008 -0.00010 -0.00007 -0.00003 0.00000 -0.00016 -0.00001 0.00004 0.00019 0.00028 0.00027 0.00005 0.00004 0.00008 -0.00008 0.00016 0.00001 0.00008 0.00005 0.00005 0.00002 -0.00002 0.00011 -0.00017 -0.00004 -0.00016 -0.00001 -0.00016 -0.00001 0.00000 0.00003 0.00003 0.00006 -0.00014 -0.00016 0.00002 0.00000 0.00005 -0.00008 -0.00008 -0.00021 0.00004 0.00017 -0.00011 0.00003 -0.00002 0.00006 0.00010 0.00004 -0.00022 0.00000 -0.00008 -0.00007 -0.00001 0.00010 -0.00002 -0.00006 0.00001 -0.00009 0.00001 -0.00008 -0.00002 -0.00004 -0.00008 0.00001 -0.00002 0.00000 -0.00006 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00006 -0.00017 0.00010 -0.00004 0.00012 -0.00005 0.00003 0.00006 -0.00009 -0.00004 -0.00009 0.00013 0.00001 0.00003 -0.00004 0.00004 0.00010 -0.00013 0.00004 -0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00006 0.00004 0.00002 -0.00006 -0.00003 0.00000 0.00003 -0.00115 -0.00137 -0.00081 -0.00103 0.00134 0.00190 0.00100 0.00155 0.00016 -0.00007 0.00037 0.00013 0.00008 0.00003 -0.00013 -0.00018 0.00026 0.00018 -0.00028 -0.00036 -0.00035 -0.00020 0.00021 0.00036 -0.00035 -0.00018 -0.00011 0.00006 -0.00017 0.00011 -0.00012 0.00017 0.00004 -0.00006 0.00012 0.00002 0.00011 -0.00011 -0.00005 -0.00027 0.00020 0.00008 -0.00009 -0.00020 0.00008 0.00020 -0.00009 0.00003 0.00000 0.00028 0.00009 0.00038 -0.00007 -0.00036 0.00015 -0.00014 -0.00003 0.00006 0.00006 0.00017 -0.00034 0.00003 0.00006 -0.00022 0.00013 0.00011 0.00006 0.00006 0.00005 -0.00017 0.00006 -0.00003 -0.00002 0.00007 -0.00016 0.00005 0.00013 0.00007 -0.00001 0.00008 0.00006 0.00047 -0.00021 -0.00025 -0.00009 -0.00013 0.00021 -0.00008 0.00032 -0.00022 0.00008 0.00028 -0.00037 0.00016 -0.00013 -0.00003 0.00009 0.00003 -0.00012 0.00005 0.00025 -0.00030 0.00014 0.00020 -0.00034 0.00017 -0.00007 -0.00010 0.00020 -0.00006 -0.00013 0.00021 -0.00017 -0.00004 0.00017 -0.00001 -0.00016 0.00011 0.00022 -0.00032 -0.00200 -0.00214 -0.00199 -0.00213 0.00280 0.00313 0.00279 0.00312 0.00024 -0.00008 0.00037 0.00006 -0.00002 -0.00004 -0.00016 -0.00018 0.00009 0.00017 -0.00024 -0.00017 -0.00008 0.00007 0.00026 0.00040 -0.00027 -0.00026 0.00005 0.00007 -0.00009 0.00017 -0.00007 0.00019 0.00002 0.00005 -0.00006 -0.00002 -0.00005 -0.00012 -0.00021 -0.00028 0.00021 0.00011 -0.00006 -0.00015 -0.00006 0.00004 -0.00007 0.00003 0.00005 0.00020 0.00001 0.00017 -0.00003 -0.00018 0.00004 -0.00012 2.68475 2.66476 2.66471 2.64302 2.68037 1.93196 2.69331 2.68709 2.68952 2.68819 2.63647 2.65411 2.06197 2.66256 2.07110 2.66551 2.06514 2.65445 2.67583 2.06598 2.65598 2.06665 2.65420 2.06700 2.06327 2.25244 2.00146 2.02919 2.05852 2.19103 2.03254 2.05954 2.14483 2.07761 2.03054 2.08542 2.16713 2.07343 2.12528 2.08370 2.10990 2.08747 2.08576 2.10152 2.10209 2.07868 2.04690 2.06526 2.17099 2.07818 2.08655 2.11844 2.06766 2.11838 2.09705 2.07540 2.11281 2.09482 2.04379 2.11007 2.12932 2.07391 2.07525 2.13401 2.93502 -0.25860 -0.19080 2.89876 2.68004 -0.51465 -0.47753 2.61096 -0.01405 3.11232 -3.10835 0.01801 -3.11458 -0.01560 -0.02433 3.07465 3.09403 -0.05839 0.00343 3.13420 -3.10654 -0.01066 -0.01857 3.07731 3.12859 -0.01899 0.00267 3.13828 -3.13991 0.01171 0.04326 -3.08831 0.01485 -3.14141 -3.11593 0.01099 0.01496 3.13771 -3.08153 0.04123 -3.12219 0.01600 0.00927 -3.13573 -0.01615 3.12888 3.13154 -0.00661 3.12842 -0.01885 0.00130 3.13723 3.13996 0.00404 0.01700 -3.11892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000027 0.007894 0.001639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.060341e-07 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 R25 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 7 11 16 5 6 17 7 8 9 10 12 11 18 13 19 14 20 15 15 21 16 22 16 23 24 1.4207 1.4101 1.4101 1.3985 1.4186 1.0223 1.4252 1.4221 1.4232 1.4225 1.3951 1.4045 1.0911 1.4091 1.0959 1.4105 1.0928 1.4046 1.4161 1.0932 1.4054 1.0936 1.4045 1.0938 1.0918 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 6 4 4 7 4 4 9 1 1 5 5 5 11 6 6 13 6 6 14 2 2 8 7 7 15 9 9 16 10 10 16 11 11 12 3 3 13 4 4 4 5 5 5 6 6 6 7 7 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 6 6 17 17 5 5 17 17 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 1 1 5 5 5 5 18 18 6 6 19 19 6 6 20 20 2 2 8 8 7 7 21 21 9 9 22 22 10 10 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 9 10 9 10 1 12 1 12 11 18 11 18 13 19 13 19 14 20 14 20 15 21 15 21 2 15 2 15 16 22 16 22 16 23 16 23 12 24 12 24 11 24 11 24 3 14 3 14 3 13 3 168.2794 -14.6939 -10.8177 166.209 153.3943 -29.6666 -27.5206 149.4184 -0.8185 178.3271 -178.1167 1.0289 -178.4513 -0.8918 -1.3847 176.1748 177.2692 -3.3547 0.21 179.586 -177.9873 -0.6148 -1.0788 176.2937 179.2703 -1.0731 0.1498 179.8064 -179.8985 0.6614 2.4826 -176.9575 0.85 -179.9921 -178.5266 0.6312 0.8599 179.7846 -176.5468 2.378 -178.9003 0.91 0.5343 -179.6553 -0.9222 179.2697 179.4277 -0.3804 179.2425 -1.0913 0.074 179.7402 179.908 0.242 0.9718 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.13030959999992 AuxInfo=1/0/N:13,14,15,9,10,12,8,16,11,6,7,5,3,2,1,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24FFFNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s5;s6;s6;s2s8;s7;s9;s10;s11s12;s3s13s14;s4;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.402235 0.000000 8.245737 7.942185 0.000000 2.786198 4.800893 5.522913 0.000000 2.385608 3.617060 6.463998 1.402860 0.000000 4.185158 5.203736 4.096199 1.427885 2.510566 0.000000 1.337936 4.064504 7.812092 2.451998 1.426054 3.780760 0.000000 3.644652 2.335618 6.400174 2.466287 1.409083 3.001668 2.420366 0.000000 5.064370 6.363129 3.610665 2.431766 3.685079 1.411753 4.867637 4.208403 0.000000 4.984092 4.931442 3.611804 2.475704 3.067479 1.408973 4.371292 3.086076 2.449805 0.000000 4.068768 1.333489 7.666622 3.718108 2.412396 4.387598 2.731021 1.396071 5.599388 4.355475 0.000000 2.336402 3.604420 8.879808 3.742221 2.475298 4.972030 1.391175 2.828864 6.123101 5.358175 2.391510 0.000000 6.404114 7.140314 2.349711 3.713779 4.884468 2.428233 6.148107 5.177169 1.393868 2.822682 6.560030 7.357005 0.000000 6.342011 5.890371 2.349965 3.742783 4.434202 2.426083 5.761595 4.307670 2.821283 1.394418 5.528690 6.730593 2.457340 0.000000 3.616014 2.342712 8.827400 4.256954 2.854915 5.234863 2.410104 2.466182 6.449705 5.363906 1.395774 1.399621 7.551014 6.641827 0.000000 6.917440 6.905189 1.334963 4.188046 5.151523 2.761241 6.489500 5.184006 2.398120 2.398963 6.498042 7.584848 1.398812 1.398285 7.601677 0.000000 2.476313 5.655695 6.018471 1.018697 2.089981 2.092119 2.646132 3.351029 2.638323 3.300419 4.489600 4.027453 3.997505 4.464946 4.804030 4.706750 0.000000 4.552983 2.580585 5.566578 2.734237 2.179093 2.728503 3.423733 1.090375 3.819585 2.579713 2.164442 3.918280 4.563169 3.580509 3.442955 4.431886 3.713005 0.000000 4.924356 6.848059 4.496528 2.650906 3.930749 2.176987 4.923322 4.646290 1.089351 3.437659 5.986755 6.218674 2.152241 3.910610 6.693782 3.389230 2.489636 4.413482 0.000000 4.771326 4.294669 4.500133 2.721525 2.845519 2.174909 4.015246 2.680408 3.438968 1.091283 3.746619 4.811960 3.913706 2.155649 4.710463 3.392267 3.623229 2.355481 4.340539 0.000000 2.580128 4.499748 9.883340 4.612855 3.460557 5.916100 2.161314 3.921073 7.022158 6.352865 3.389649 1.092275 8.297646 7.737186 2.164012 8.577343 4.726340 5.010466 7.030435 5.795414 0.000000 7.187181 8.100500 2.610303 4.592294 5.812832 3.421713 7.028478 6.149149 2.162481 3.912941 7.528508 8.266659 1.090331 3.442542 8.503382 2.172929 4.722258 5.532369 2.486971 5.003936 9.180133 0.000000 7.088667 6.073029 2.611276 4.633586 5.136482 3.419070 6.424220 4.823021 3.911787 2.162311 5.888914 7.263521 3.442941 1.090572 7.038029 2.172811 5.411044 4.061058 5.001124 2.489358 8.270799 4.339403 0.000000 4.500302 2.609409 9.789555 5.344697 3.942565 6.300313 3.401942 3.448542 7.518634 6.352747 2.173529 2.167460 8.594833 7.589610 1.087747 8.594706 5.876071 4.333694 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 24 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|24 H 1S|2S 1.13090 0.86138 1.02181 0.90905 1.42591 1.12662 1.39790 0.48974 0.31788 0.49491 1.13091 0.86137 1.02325 0.90556 1.43158 1.12684 1.39219 0.49131 0.31431 0.49437 1.13091 0.86137 1.02337 0.90542 1.16916 1.36828 1.41201 0.34202 0.46586 0.49331 1.15901 0.83126 0.80695 0.76370 0.94049 0.98690 1.21488 0.12136 0.19537 0.50093 1.17433 0.81413 0.76189 0.30684 0.84567 0.92517 0.82505 -0.06035 -0.09852 0.18990 1.17436 0.81413 0.76214 0.32223 0.83133 0.87572 0.87643 -0.07244 0.00642 -0.05521 1.17431 0.81395 0.77214 0.28233 0.96872 0.69093 0.89615 0.03636 0.04920 0.19373 1.17422 0.81414 0.74300 0.53665 0.93153 0.90943 0.83329 0.17885 0.15194 0.26380 1.17433 0.81409 0.74973 0.53963 0.91109 0.87621 0.84921 0.07802 0.23014 0.18655 1.17432 0.81408 0.75187 0.52071 0.93114 0.86566 0.84302 0.11901 0.14495 0.17492 1.17441 0.81396 0.78267 0.27178 0.97844 0.70554 0.84905 -0.12851 0.01917 0.17729 1.17432 0.81414 0.75129 0.52450 0.92426 0.93069 0.78820 0.08460 0.04611 0.25047 1.17432 0.81415 0.75113 0.52917 0.93482 0.85582 0.85391 0.12401 0.14147 0.18746 1.17432 0.81413 0.75004 0.53972 0.90805 0.87811 0.85887 0.05916 0.21315 0.19365 1.17428 0.81419 0.74549 0.53353 0.92739 0.91282 0.81734 0.14660 0.06840 0.25679 1.17441 0.81402 0.78265 0.26826 0.73779 0.88032 0.91550 0.02088 0.03246 0.04901 0.49266 0.19082 0.50908 0.18954 0.51666 0.23464 0.51495 0.20377 0.51042 0.23370 0.51154 0.23005 0.51124 0.22850 0.51163 0.22789 0.4594 1.7468 0.2697 1.8262 -92.7923 -92.3618 -89.5364 -2.1584 -3.5894 5.7963 -1.2288 -0.7983 2.0271 -2.1584 -3.5894 5.7963 100.9243 11.4592 -2.1858 -23.9775 24.7781 4.5492 -12.5770 -1.1175 2.5796 -9.6532 -4363.6915 -1006.8932 -235.8047 -132.2285 -63.6113 -16.2757 -4.2197 40.2805 -21.1295 -928.9455 -758.8849 -184.6747 24.9355 10.0298 -10.7217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.13030959999992 AuxInfo=1/0/N:13,14,15,9,10,12,8,16,11,6,7,5,3,2,1,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24FFFNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s5;s6;s6;s2s8;s7;s9;s10;s11s12;s3s13s14;s4;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.563906 0.000000 8.261190 8.435735 0.000000 2.711308 4.909811 5.636309 0.000000 2.417906 3.705514 6.644275 1.398533 0.000000 4.095376 5.422650 4.219382 1.418575 2.542995 0.000000 1.420727 4.143684 7.964291 2.419813 1.425204 3.778457 0.000000 3.703056 2.403280 6.722993 2.508078 1.422063 3.132334 2.420452 0.000000 4.855734 6.698282 3.704071 2.435947 3.742524 1.423165 4.834067 4.425048 0.000000 5.050277 5.124152 3.709075 2.495240 3.128079 1.422469 4.467080 3.184538 2.452525 0.000000 4.154082 1.410101 8.050223 3.753236 2.432797 4.524283 2.733674 1.404462 5.813230 4.507264 0.000000 2.432099 3.694541 9.117929 3.730201 2.492420 5.015512 1.395132 2.845014 6.145953 5.507973 2.406229 0.000000 6.232247 7.551751 2.423658 3.737260 4.971011 2.463626 6.155678 5.436653 1.409051 2.837368 6.839634 7.434196 0.000000 6.387049 6.184043 2.423792 3.774027 4.521364 2.458464 5.869745 4.474215 2.827670 1.410543 5.759995 6.912366 2.461067 0.000000 3.723306 2.416728 9.172630 4.278999 2.884422 5.341672 2.423002 2.484971 6.587032 5.539798 1.404639 1.416075 7.754119 6.879224 0.000000 6.861104 7.299304 1.410069 4.226364 5.253491 2.809326 6.560808 5.424814 2.418231 2.424313 6.786088 7.733474 1.405415 1.404545 7.849368 0.000000 2.248819 5.727272 6.122481 1.022331 2.048266 2.083666 2.523517 3.365054 2.612508 3.337679 4.471956 3.914362 3.995811 4.505249 4.744778 4.737156 0.000000 4.609907 2.604096 5.960591 2.817582 2.201600 2.927503 3.431439 1.091122 4.160990 2.656310 2.160347 3.934103 4.948470 3.756297 3.452545 4.751809 3.797709 0.000000 4.607722 7.186779 4.589181 2.648446 3.974614 2.183435 4.834213 4.865021 1.095947 3.445949 6.186765 6.178844 2.169778 3.923535 6.791197 3.413147 2.432961 4.774919 0.000000 4.969973 4.367499 4.584353 2.757164 2.909195 2.189119 4.178781 2.679446 3.447968 1.092838 3.834736 5.021946 3.928982 2.164275 4.890925 3.411355 3.688197 2.209091 4.356817 0.000000 2.648876 4.602267 10.082947 4.575023 3.466693 5.925278 2.155506 3.937646 6.979418 6.498268 3.414676 1.093243 8.310192 7.908381 2.193822 8.687124 4.569293 5.026926 6.902706 6.030125 0.000000 6.963899 8.560219 2.650484 4.621780 5.906901 3.461597 7.020603 6.437146 2.187698 3.930787 7.835902 8.329607 1.093589 3.444851 8.714738 2.171518 4.719064 5.963301 2.518435 5.022200 9.162437 0.000000 7.206200 6.347782 2.648859 4.675160 5.234812 3.456015 6.576756 4.969446 3.921209 2.185897 6.125278 7.499044 3.444139 1.093768 7.311989 2.169463 5.467486 4.165564 5.017087 2.507069 8.514880 4.334907 0.000000 4.625996 2.651817 10.165656 5.370799 3.975806 6.415479 3.426987 3.464560 7.668558 6.540674 2.177178 2.199174 8.818134 7.849072 1.091804 8.866932 5.818906 4.334612 7.871856 5.825096 2.564149 9.784278 8.207739 0.000000 1.0217358 0.2504788 0.2065221 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5609 LenP2D= 19040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.58D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -815.200968197264 -815.254180346821 -0.053212149557 -815.367191189165 -0.113010842344 -815.380733574951 -0.013542385786 -815.389956276803 -0.009222701852 -815.391426925873 -0.001470649070 -815.391530959319 -0.000104033446 -815.391537446105 -0.000006486786 -815.391620981000 -0.000083534895 -815.391621061627 -0.000000080626 -815.391621184120 -0.000000122493 -815.391621263588 -0.000000079468 -815.391621270769 -0.000000007181 -815.391621271060 -0.000000000292 -815.391621271118 -0.000000000058 -815.391621271166 -0.000000000048 -815.391621271 16 8.123580924182e+02 -3.931664823598e+03 1.294528885232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80738416e-01 6.87234648e-01 1.06126374e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 9 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009886824 0.060297123 -0.004974635 0.003768059 -0.060762150 0.007045765 -0.054634821 -0.023603361 -0.003298386 -0.001253087 -0.004212599 -0.001552094 -0.001288265 0.009931930 -0.000946936 0.014270970 0.012386511 0.003793888 0.001391310 -0.047607761 0.004622127 -0.001365505 0.000242100 0.000648824 0.003699567 0.002219912 0.000408535 0.006755856 -0.001587823 -0.003178058 -0.003366801 0.039863321 -0.004603794 0.004657304 0.000309523 0.000063384 -0.004686709 0.002471102 0.001805734 -0.000103954 -0.003772715 -0.002576318 0.006776964 -0.000457381 -0.000835972 0.034049680 0.015036112 0.002682259 0.002927800 0.001424584 -0.000223212 0.000782466 -0.001821627 0.000381590 0.002293922 0.002555731 0.002457138 0.000913801 0.000429461 -0.000931673 -0.001015857 0.002943258 -0.000305089 -0.003377271 -0.001061061 0.000224546 -0.002866630 -0.001391272 -0.000761222 0.001558024 -0.003832918 0.000053599 0.060762150 0.015433755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.407477896139 -815.407548876274 -0.000070980135 -815.407546601696 0.000002274577 -815.407549606887 -0.000003005191 -815.407549636410 -0.000000029523 -815.407549670701 -0.000000034291 -815.407549671112 -0.000000000411 -815.407549671154 -0.000000000043 -815.407549671177 -0.000000000023 -815.407549671 9 8.115374645506e+02 -3.898251405228e+03 1.278277700540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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0.20804 0.48796 1.17433 0.81413 0.76282 0.30679 0.84588 0.92600 0.82096 -0.07543 -0.11902 0.19968 1.17437 0.81416 0.76301 0.31888 0.82884 0.88722 0.85943 -0.07427 -0.04939 0.00079 1.17443 0.81393 0.76917 0.35285 0.95975 0.65457 0.89743 0.02389 0.04128 0.20811 1.17424 0.81415 0.74306 0.54402 0.92630 0.90546 0.83027 0.16014 0.13832 0.26731 1.17435 0.81412 0.74857 0.55137 0.90455 0.88501 0.83383 0.07850 0.21580 0.20153 1.17433 0.81412 0.75014 0.53610 0.92567 0.87254 0.82992 0.11472 0.13456 0.19065 1.17453 0.81396 0.77991 0.32960 0.96534 0.67880 0.84057 -0.12957 0.00578 0.19134 1.17434 0.81416 0.75184 0.53341 0.92149 0.92880 0.78086 0.07332 0.05550 0.24852 1.17435 0.81416 0.75199 0.53699 0.93263 0.86335 0.83266 0.10799 0.12972 0.19805 1.17435 0.81414 0.75088 0.54947 0.90432 0.88663 0.83802 0.05258 0.19539 0.20268 1.17431 0.81421 0.74608 0.54497 0.93088 0.89851 0.81156 0.13960 0.06167 0.25882 1.17451 0.81403 0.77887 0.32078 0.70414 0.89177 0.89511 0.01367 0.00414 0.08865 0.49000 0.18264 0.50797 0.19766 0.51381 0.24454 0.51443 0.21634 0.50846 0.23181 0.50939 0.23279 0.50937 0.23224 0.50834 0.22819 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 24 F F F N C C C C C C C C C C C C H H H H H H H H -0.216079 -0.204879 -0.206102 -0.507581 0.343845 0.476945 0.104593 -0.503271 -0.407640 -0.342752 0.349740 -0.282234 -0.341883 -0.368445 -0.380606 0.314329 0.327360 0.294370 0.241653 0.269229 0.259730 0.257818 0.258393 0.263468 0.00000 4.13772625e-01 7.31953225e-01 1.03650112e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0517 1.8604 0.2635 2.1533 -95.2796 -93.2630 -90.9249 -1.1566 -2.9683 5.2821 -2.1237 -0.1071 2.2309 -1.1566 -2.9683 5.2821 129.1286 11.4851 -2.2301 -31.4802 36.0262 4.8048 -10.0070 -0.5533 2.2915 -12.1788 -4720.2004 -1066.3587 -202.3559 -84.6350 -54.1725 37.5289 -36.3010 41.8494 -51.4823 -977.5426 -808.9372 -186.1175 19.5157 9.4351 1.0706 0 -815.4075497 8.479E-9 5.287E-5 -1.5789496,-0.0796586,1.6586082,-0.8599108,-2.2068945,3.9271247 C01 [X(C12H8F3N1)] 0.4137726 0.7319532 0.1036501 @ -0.000017121 0.000012591 0.000006892 0.000010749 -0.000082011 0.000008724 -0.000090730 -0.000026268 -0.000003247 -0.000160200 -0.000055366 0.000007160 0.000138725 -0.000108269 -0.000036475 0.000123698 0.000107898 -0.000011395 -0.000012803 0.000097991 -0.000038780 0.000012029 0.000104054 0.000036855 -0.000063945 -0.000026366 -0.000008234 -0.000044619 -0.000030856 -0.000022728 -0.000023713 -0.000016632 -0.000010521 0.000004314 -0.000150470 0.000008865 0.000101834 0.000025953 -0.000006400 0.000062973 0.000038775 0.000033365 -0.000033323 0.000130123 -0.000001324 0.000015509 -0.000004801 -0.000013658 0.000005962 -0.000001272 0.000041185 -0.000029031 0.000004564 -0.000003013 -0.000003259 0.000009364 0.000011218 -0.000008472 -0.000025477 0.000009953 0.000012996 0.000005690 -0.000004086 -0.000016510 0.000005034 0.000008849 -0.000003401 -0.000013007 -0.000014265 0.000018339 -0.000001243 0.000001060 215.13030959999992 AuxInfo=1/0/N:13,14,15,9,10,12,8,16,11,6,7,5,3,2,1,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24FFFNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s5;s6;s6;s2s8;s7;s9;s10;s11s12;s3s13s14;s4;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000242850 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8F3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.13030959999992 0 1 AuxInfo=1/0/N:13,14,15,9,10,12,8,16,11,6,7,5,3,2,1,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24FFFNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s5;s6;s6;s2s8;s7;s9;s10;s11s12;s3s13s14;s4;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16008.inp" -scrdir="/scratch/" chk=000242850-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000061 0.025114 0.009129 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.813436e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.0286414744 176 416 176 57 57 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 24 24 24 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 0 215.13030959999992 AuxInfo=1/0/N:13,14,15,9,10,12,8,16,11,6,7,5,3,2,1,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24FFFNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s5;s6;s6;s2s8;s7;s9;s10;s11s12;s3s13s14;s4;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.563907 0.000000 8.261190 8.435735 0.000000 2.711309 4.909812 5.636309 0.000000 2.417906 3.705514 6.644276 1.398533 0.000000 4.095376 5.422650 4.219383 1.418574 2.542995 0.000000 1.420727 4.143684 7.964291 2.419814 1.425203 3.778456 0.000000 3.703056 2.403280 6.722993 2.508078 1.422063 3.132333 2.420452 0.000000 4.855734 6.698283 3.704071 2.435947 3.742524 1.423166 4.834067 4.425048 0.000000 5.050277 5.124153 3.709076 2.495240 3.128079 1.422469 4.467079 3.184538 2.452526 0.000000 4.154082 1.410101 8.050224 3.753236 2.432798 4.524283 2.733674 1.404463 5.813231 4.507264 0.000000 2.432098 3.694541 9.117930 3.730202 2.492420 5.015512 1.395132 2.845015 6.145953 5.507973 2.406230 0.000000 6.232247 7.551752 2.423658 3.737259 4.971011 2.463626 6.155678 5.436653 1.409052 2.837368 6.839634 7.434196 0.000000 6.387049 6.184043 2.423792 3.774026 4.521364 2.458464 5.869745 4.474215 2.827671 1.410543 5.759995 6.912367 2.461067 0.000000 3.723306 2.416728 9.172630 4.278999 2.884422 5.341672 2.423002 2.484971 6.587032 5.539798 1.404638 1.416076 7.754119 6.879223 0.000000 6.861104 7.299304 1.410069 4.226364 5.253492 2.809327 6.560808 5.424814 2.418232 2.424314 6.786089 7.733475 1.405416 1.404545 7.849368 0.000000 2.248819 5.727272 6.122481 1.022331 2.048266 2.083665 2.523517 3.365053 2.612508 3.337679 4.471956 3.914362 3.995811 4.505249 4.744777 4.737156 0.000000 4.609907 2.604096 5.960591 2.817582 2.201601 2.927503 3.431439 1.091121 4.160991 2.656310 2.160347 3.934104 4.948471 3.756297 3.452544 4.751809 3.797709 0.000000 4.607723 7.186779 4.589181 2.648446 3.974615 2.183436 4.834213 4.865020 1.095947 3.445949 6.186765 6.178844 2.169778 3.923535 6.791197 3.413147 2.432961 4.774920 0.000000 4.969972 4.367499 4.584353 2.757163 2.909194 2.189118 4.178780 2.679446 3.447968 1.092839 3.834736 5.021946 3.928982 2.164275 4.890924 3.411356 3.688196 2.209092 4.356817 0.000000 2.648876 4.602267 10.082948 4.575024 3.466693 5.925278 2.155507 3.937646 6.979418 6.498268 3.414677 1.093243 8.310193 7.908381 2.193822 8.687124 4.569293 5.026927 6.902707 6.030125 0.000000 6.963899 8.560219 2.650484 4.621779 5.906902 3.461597 7.020603 6.437146 2.187698 3.930787 7.835902 8.329607 1.093589 3.444851 8.714738 2.171518 4.719064 5.963302 2.518436 5.022200 9.162437 0.000000 7.206200 6.347782 2.648858 4.675159 5.234813 3.456016 6.576756 4.969447 3.921210 2.185898 6.125278 7.499045 3.444139 1.093768 7.311990 2.169462 5.467486 4.165564 5.017087 2.507069 8.514881 4.334907 0.000000 4.625995 2.651817 10.165657 5.370799 3.975806 6.415478 3.426987 3.464561 7.668558 6.540674 2.177178 2.199174 8.818134 7.849071 1.091804 8.866932 5.818905 4.334611 7.871856 5.825096 2.564149 9.784278 8.207739 0.000000 C12H8F3N 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 0 215.13030959999992 AuxInfo=1/0/N:13,14,15,9,10,12,8,16,11,6,7,5,3,2,1,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24FFFNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s5;s6;s6;s2s8;s7;s9;s10;s11s12;s3s13s14;s4;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0217356 0.2504788 0.2065221 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= 6328 NPrTT= 33256 LenC2= 5609 LenP2D= 19040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.58D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -815.231594939820 -815.275206883296 -0.043611943476 -815.383217959807 -0.108011076511 -815.395386024788 -0.012168064981 -815.405730118514 -0.010344093726 -815.407356587042 -0.001626468528 -815.407465687611 -0.000109100569 -815.407474107822 -0.000008420211 -815.407562904656 -0.000088796834 -815.407562977602 -0.000000072946 -815.407563083869 -0.000000106266 -815.407563165813 -0.000000081945 -815.407563174880 -0.000000009067 -815.407563175171 -0.000000000291 -815.407563175201 -0.000000000030 -815.407563175197 0.000000000004 -815.407563175 16 8.115374621941e+02 -3.898251281897e+03 1.278277615053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093542. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.04D-15 1.33D-09 XBig12= 5.91D+02 1.66D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.04D-15 1.33D-09 XBig12= 8.95D+01 3.43D+00. 72 vectors produced by pass 2 Test12= 9.04D-15 1.33D-09 XBig12= 6.84D-01 7.32D-02. 72 vectors produced by pass 3 Test12= 9.04D-15 1.33D-09 XBig12= 3.96D-04 2.05D-03. 62 vectors produced by pass 4 Test12= 9.04D-15 1.33D-09 XBig12= 1.01D-07 3.06D-05. 13 vectors produced by pass 5 Test12= 9.04D-15 1.33D-09 XBig12= 1.52D-11 7.03D-07. 3 vectors produced by pass 6 Test12= 9.04D-15 1.33D-09 XBig12= 4.43D-15 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 366 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.078 2.929 133.752 7.335 10.647 66.152 427.808 6.250 297.179 19.124 28.465 109.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1112.300S 2018-01-16T13:49:47.000+01:00 -24.29326 -24.27953 -24.27659 -14.05137 -10.00189 -10.00024 -9.99511 -9.98531 -9.97320 -9.93722 -9.93102 -9.93069 -9.93027 -9.93009 -9.92911 -9.92765 -1.11890 -1.10790 -1.10446 -0.89716 -0.80985 -0.79153 -0.71825 -0.70511 -0.70148 -0.67313 -0.60168 -0.59322 -0.56756 -0.55804 -0.51737 -0.50923 -0.48872 -0.47954 -0.45710 -0.45492 -0.43594 -0.41907 -0.41771 -0.41181 -0.40130 -0.39538 -0.39183 -0.38818 -0.38360 -0.36787 -0.36256 -0.34858 -0.33511 -0.32604 -0.32126 -0.31248 -0.29448 -0.25125 -0.24813 -0.23238 -0.18890 -0.06612 -0.06223 -0.04988 -0.02751 0.01382 0.04086 0.04270 0.06598 0.08465 0.09039 0.09849 0.12135 0.12812 0.13823 0.14016 0.14351 0.14725 0.16012 0.17822 0.18408 0.20535 0.21613 0.22293 0.23579 0.24331 0.26135 0.26403 0.27662 0.28632 0.29647 0.30976 0.31677 0.32499 0.32774 0.33052 0.34221 0.34406 0.34991 0.36090 0.36234 0.36440 0.37017 0.38143 0.38497 0.39186 0.39588 0.39867 0.40272 0.41409 0.42341 0.43636 0.44978 0.47503 0.47995 0.48183 0.49607 0.51078 0.52884 0.54850 0.56481 0.59259 0.59785 0.60636 0.61418 0.63245 0.64683 0.65211 0.68787 0.71282 0.81075 0.84391 0.85147 0.87090 0.88227 0.88565 0.89060 0.90025 0.90808 0.91732 0.92753 0.94187 0.96286 0.96871 0.97810 0.98972 1.00309 1.01944 1.03970 1.06454 1.09134 1.12143 1.15332 1.16905 1.18073 1.22906 1.28365 1.32360 1.40200 1.44250 1.49252 1.88358 1.93123 1.96267 22.22083 22.28250 22.47049 22.48359 22.54548 22.55619 22.59377 22.60130 22.64207 22.66121 22.74240 22.74710 31.51886 52.96337 52.98792 52.99544 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 24 F F F N C C C C C C C C C C C C H H H H H H H H -0.216068 -0.204878 -0.206104 -0.507442 0.343653 0.477057 0.104577 -0.503169 -0.407569 -0.342832 0.349763 -0.282192 -0.341912 -0.368409 -0.380648 0.314349 0.327347 0.294298 0.241608 0.269203 0.259714 0.257815 0.258356 0.263481 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 N C C C C C C C C C C C C -0.216068 -0.204878 -0.206104 -0.180095 0.343653 0.477057 0.104577 -0.208871 -0.165961 -0.073629 0.349763 -0.022477 -0.084096 -0.110053 -0.117167 0.314349 0.00000 4.15210033e-01 -7.37961367e-01 -2.42851347e-02 2.35077997e+02 2.92860285e+00 1.33752474e+02 7.33468927e+00 1.06465362e+01 6.61522444e+01 -7.3787 -1.6724 -0.0006 -0.0005 0.0005 4.9484 38.1670 43.3498 75.5703 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 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|A|A|A 38.1321 43.3399 75.5606 140.5839 152.2602 206.3228 217.3784 262.7386 343.3722 353.4360 362.8161 394.2933 413.7243 432.7873 442.7747 452.6684 500.8695 546.3052 558.4046 587.3293 603.2444 635.8088 679.3412 692.4690 704.9928 765.2769 781.9494 783.0725 804.6939 823.7795 846.6418 856.5613 903.8457 932.1039 949.6334 967.9388 998.8503 1080.9609 1110.6855 1140.1828 1146.9384 1157.3003 1199.0453 1231.3907 1251.3480 1293.6436 1310.8190 1365.1414 1394.7580 1415.0049 1448.2108 1477.5293 1497.7513 1531.1806 1593.9602 1604.1332 1621.0780 1639.2530 3136.8845 3162.1823 3174.6142 3177.4984 3181.7637 3195.1494 3197.9433 3536.5682 5.2188 6.2281 6.3522 9.1414 9.3997 7.6990 7.8335 6.9575 7.7785 8.2659 6.9072 4.9671 3.0689 8.9099 3.2654 7.0110 2.5881 6.4110 1.3788 4.7765 3.6699 7.0862 6.7369 3.9342 4.1403 5.1623 1.4866 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