Gaussian 09 GINC-KIMIK2072 CBGUSER 000270928 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 257.13710319999984 0 1 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,19,1,9,6,8,7,5,4,3,2/CRV:3.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:31FOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3;s10s11;s2s11;s4s13;s5s7;s5s6;s6s15;s8s9s17;s1s7s8;s10;s11;s12;s12;s13;s14;s14;s16;s3;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-906.inp" -scrdir="/scratch/" chk=000270928.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 000270928 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 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 19 10 13 11 28 14 29 10 15 16 16 17 15 19 18 19 18 30 31 12 20 12 13 21 22 23 14 24 25 26 17 27 18 1.3211 1.4344 1.4574 1.4364 0.978 1.431 0.984 1.4808 1.3993 1.4422 1.3327 1.4081 1.3757 1.3618 1.385 1.3699 1.3664 1.0095 1.009 1.5379 1.1195 1.5392 1.5487 1.1099 1.1055 1.1062 1.5326 1.1144 1.1078 1.107 1.4397 1.0902 1.4274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 11 14 10 10 15 16 15 18 18 18 30 2 2 2 5 5 12 3 3 3 12 12 13 10 10 10 11 11 22 2 2 2 11 11 14 4 4 4 13 13 25 5 5 7 5 5 6 6 6 15 8 8 9 1 1 7 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 28 29 15 16 16 17 19 19 30 31 31 5 12 20 12 20 20 12 13 21 13 21 21 11 22 23 22 23 23 11 14 24 14 24 24 13 25 26 25 26 26 7 17 17 6 27 27 15 18 18 9 17 17 7 8 8 110.8153 111.093 109.4957 125.6358 128.234 105.8635 105.9675 111.5397 116.971 120.2126 120.8339 118.918 108.0849 106.5969 104.6798 111.5872 109.2016 116.155 110.5571 104.1667 109.7302 105.6912 113.1333 113.1483 105.1986 110.3966 112.6 111.3425 111.5631 105.8554 106.6322 105.815 106.5921 113.9147 111.3513 111.9543 111.1915 103.3378 109.8281 111.5392 110.7061 110.0093 129.3791 105.9363 124.6621 112.2578 120.6093 127.1287 109.9638 132.4418 117.5943 118.2256 118.8786 122.8948 115.2275 114.4231 130.3493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 13 13 13 10 10 10 28 28 28 29 29 29 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 19 19 15 15 19 19 18 18 30 30 31 31 2 2 2 5 5 5 20 20 20 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 2 2 2 11 11 11 24 24 24 5 5 7 7 6 6 15 15 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 10 10 10 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 5 12 20 11 14 24 12 13 21 13 25 26 2 12 20 2 12 20 7 17 7 17 6 27 6 27 5 27 15 18 5 17 1 8 9 17 1 7 8 17 8 17 11 22 23 11 22 23 11 22 23 10 22 23 10 22 23 10 22 23 2 14 24 2 14 24 2 14 24 4 25 26 4 25 26 4 25 26 6 18 6 18 8 9 8 9 96.8852 -23.194 -146.806 15.5069 137.1304 -103.5384 81.9256 -164.96 -43.5433 69.7012 -170.5235 -53.181 105.1934 -137.9116 -8.1363 -68.0175 48.8775 178.6528 6.2258 -175.4636 -179.3137 -1.0032 175.3238 -5.3771 1.0562 -179.6448 -0.6162 -179.8595 -0.0493 179.9042 178.7757 0.7509 179.8693 -0.2233 -179.5507 0.0972 179.7185 -0.1895 -178.9016 1.4656 -1.0932 179.274 21.1188 -99.1047 142.828 -96.6748 143.1018 25.0345 137.2845 17.0611 -101.0062 100.4332 -139.9703 -21.9481 -11.706 107.8905 -134.0872 -136.0422 -16.4457 101.5765 -118.0116 125.6539 -2.1141 -1.4548 -117.7894 114.4427 122.872 6.5375 -121.2304 -78.5482 166.6787 43.8276 38.2618 -76.5113 160.6376 165.719 50.9459 -71.9052 0.691 -179.2703 179.1033 -0.858 -179.5791 0.0514 0.3716 -179.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8389 LenP2D= 27676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.52D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00345 0.00597 0.00718 0.00877 0.01084 0.01241 0.01669 0.01708 0.01838 0.01877 0.01952 0.01990 0.02124 0.02132 0.02136 0.02827 0.03202 0.03376 0.04343 0.04681 0.04799 0.04924 0.05251 0.05318 0.05819 0.05957 0.06336 0.07079 0.07273 0.08078 0.08493 0.08935 0.11616 0.12473 0.13811 0.15263 0.15979 0.15994 0.16021 0.16367 0.16494 0.17245 0.18456 0.21712 0.22446 0.23774 0.24583 0.24847 0.24999 0.25001 0.25051 0.25108 0.26019 0.26468 0.28417 0.28813 0.30556 0.31707 0.32286 0.32582 0.32696 0.32912 0.32999 0.33313 0.33851 0.34804 0.35008 0.36695 0.37260 0.38647 0.40078 0.40388 0.41423 0.42190 0.45003 0.45536 0.46099 0.46449 0.47041 0.49129 0.50587 0.51670 0.51693 0.51825 0.51908 0.57095 RFO step: Lambda=-4.23319958D-07. 1 2 3 0.00150175 0.00000122 0.00000000 0.00000071 0.00000015 0.00000015 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 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.63852 2.77966 2.82333 2.79283 1.87026 2.77089 1.87600 2.78491 2.64341 2.67201 2.54116 2.66216 2.58045 2.54645 2.60001 2.54912 2.58044 1.92374 1.92375 2.92041 2.08249 2.93397 2.93200 2.08896 2.08496 2.08294 2.89491 2.09224 2.08372 2.09466 2.68109 2.05817 2.69644 1.90662 1.91289 1.86205 2.15774 2.26861 1.85382 1.82079 1.92609 2.04681 2.08872 2.08192 2.11251 1.95554 1.82260 1.85286 2.00423 1.83418 1.99167 1.98172 1.85147 1.92231 1.83101 1.93163 1.94260 1.83891 1.88568 1.96694 1.90389 1.97015 1.89561 1.86353 1.85470 1.91388 1.99873 1.89536 1.93495 1.93535 1.85035 1.94045 1.92219 1.91161 1.90293 2.23445 1.84279 2.20579 1.97031 2.11306 2.19979 1.93703 2.31418 2.03197 2.07355 2.07077 2.13886 2.00195 1.99632 2.28492 1.67076 -0.50904 -2.61941 0.29043 2.43099 -1.75987 1.33186 -2.94962 -0.84544 1.07403 -3.12299 -1.05718 1.80568 -2.40196 -0.19879 -1.24065 0.83490 3.03807 0.08607 -3.07410 -3.13150 -0.00849 3.06596 -0.08214 0.00694 -3.14115 -0.00213 -3.13684 -0.00352 3.13520 3.12587 0.00650 -3.14105 -0.00036 -3.13926 0.00182 3.13703 -0.00366 -3.13632 0.00581 -0.00374 3.13839 0.52514 -1.50806 2.68068 -1.62335 2.62664 0.53219 2.54048 0.50727 -1.58717 1.66514 -2.59730 -0.48835 -0.34870 1.67203 -2.50220 -2.44576 -0.42503 1.68393 -2.05330 2.18221 0.00917 0.04916 -1.99852 2.11163 2.13891 0.09123 -2.08181 -1.06541 -3.10798 1.08255 0.98731 -1.05526 3.13527 3.13921 1.09665 -0.99601 0.00770 -3.13153 3.13111 -0.00811 -3.13529 0.00577 0.00330 -3.13883 0.00009 -0.00004 -0.00005 0.00000 0.00003 -0.00005 -0.00006 -0.00005 0.00006 -0.00001 0.00008 0.00007 0.00003 -0.00004 -0.00004 -0.00005 0.00002 -0.00005 -0.00004 0.00003 0.00003 0.00001 -0.00005 0.00002 -0.00010 0.00002 0.00000 0.00008 0.00003 -0.00002 0.00005 0.00002 0.00005 0.00000 0.00001 0.00000 0.00006 -0.00011 0.00005 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00005 0.00003 -0.00002 0.00004 -0.00003 0.00000 -0.00003 0.00006 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00006 -0.00001 0.00007 0.00003 0.00004 0.00001 0.00005 -0.00004 0.00001 -0.00001 -0.00006 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00022 -0.00011 -0.00010 0.00000 -0.00003 0.00004 -0.00008 0.00006 0.00002 -0.00008 0.00008 0.00000 0.00004 -0.00004 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00007 0.00003 0.00015 -0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00004 0.00007 0.00004 -0.00003 0.00004 -0.00008 -0.00004 0.00001 0.00008 -0.00003 -0.00005 -0.00005 0.00005 -0.00003 -0.00012 0.00006 -0.00015 0.00006 0.00015 0.00006 0.00002 -0.00011 -0.00012 0.00010 0.00004 -0.00012 -0.00018 0.00012 0.00014 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00008 -0.00012 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00006 0.00042 0.00030 0.00034 -0.00045 -0.00055 -0.00055 0.00114 0.00113 0.00122 0.00163 0.00162 0.00157 -0.00088 -0.00075 -0.00083 -0.00080 -0.00067 -0.00075 -0.00010 0.00002 -0.00016 -0.00004 0.00046 -0.00055 0.00053 -0.00048 -0.00077 0.00030 0.00073 0.00031 0.00026 0.00012 0.00029 -0.00025 0.00012 -0.00001 -0.00034 0.00021 -0.00009 0.00003 -0.00003 0.00009 -0.00003 0.00021 0.00006 -0.00017 0.00007 -0.00008 -0.00007 0.00018 0.00003 -0.00016 -0.00038 -0.00025 -0.00023 -0.00045 -0.00032 -0.00023 -0.00046 -0.00033 0.00040 0.00040 0.00035 0.00042 0.00043 0.00038 0.00035 0.00036 0.00031 -0.00153 -0.00133 -0.00143 -0.00151 -0.00131 -0.00141 -0.00143 -0.00123 -0.00133 -0.00043 -0.00009 -0.00031 0.00003 0.00034 0.00021 -0.00009 -0.00022 -0.00020 0.00002 -0.00001 0.00003 0.00013 -0.00013 0.00002 -0.00013 0.00006 0.00008 0.00003 0.00014 -0.00003 -0.00003 -0.00007 -0.00001 0.00004 -0.00006 -0.00004 0.00013 0.00007 0.00010 -0.00005 0.00006 -0.00029 0.00012 -0.00012 0.00021 0.00008 -0.00001 0.00008 0.00007 0.00009 -0.00015 -0.00009 -0.00009 0.00033 -0.00048 0.00013 0.00006 0.00008 0.00011 -0.00001 -0.00013 0.00014 0.00005 0.00007 -0.00020 -0.00032 0.00023 0.00017 -0.00021 -0.00009 -0.00011 0.00030 0.00032 -0.00023 -0.00015 0.00039 -0.00064 0.00063 -0.00026 0.00009 -0.00016 -0.00005 0.00004 0.00003 0.00008 0.00004 0.00009 0.00005 -0.00022 0.00006 0.00001 0.00001 0.00007 -0.00008 0.00002 -0.00010 0.00017 -0.00007 0.00000 0.00010 -0.00010 -0.00005 0.00001 0.00004 0.00008 0.00004 -0.00012 -0.00124 -0.00091 -0.00105 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0.00006 0.00032 -0.00048 0.00013 0.00002 0.00005 0.00010 -0.00003 -0.00015 0.00018 0.00012 0.00010 -0.00023 -0.00028 0.00015 0.00014 -0.00020 -0.00001 -0.00014 0.00025 0.00027 -0.00017 -0.00017 0.00027 -0.00058 0.00048 -0.00020 0.00025 -0.00010 -0.00003 -0.00007 -0.00008 0.00018 0.00009 -0.00003 -0.00013 -0.00010 0.00020 0.00006 0.00000 0.00008 -0.00008 0.00002 -0.00008 0.00025 -0.00018 0.00001 0.00010 -0.00011 -0.00004 0.00001 0.00003 0.00004 0.00001 -0.00006 -0.00082 -0.00062 -0.00071 0.00126 0.00109 0.00113 -0.00107 -0.00087 -0.00117 0.00163 0.00177 0.00164 -0.00120 -0.00117 -0.00107 -0.00081 -0.00078 -0.00068 -0.00001 0.00099 -0.00036 0.00065 0.00033 -0.00085 0.00065 -0.00052 -0.00164 -0.00040 0.00205 0.00087 0.00159 0.00039 0.00155 -0.00112 0.00022 -0.00019 -0.00160 0.00106 -0.00008 0.00035 -0.00033 0.00009 -0.00037 -0.00097 -0.00109 -0.00043 -0.00102 -0.00115 -0.00052 -0.00111 -0.00124 0.00114 0.00159 0.00211 0.00110 0.00154 0.00206 0.00102 0.00146 0.00198 -0.00128 -0.00113 -0.00133 -0.00139 -0.00124 -0.00143 -0.00101 -0.00086 -0.00106 0.00075 0.00080 0.00064 0.00056 0.00061 0.00045 0.00081 0.00086 0.00070 -0.00170 -0.00073 -0.00071 0.00026 0.00087 0.00045 -0.00036 -0.00079 2.63854 2.77957 2.82323 2.79286 1.87037 2.77080 1.87594 2.78484 2.64350 2.67201 2.54127 2.66231 2.58045 2.54638 2.59993 2.54906 2.58049 1.92367 1.92370 2.92058 2.08256 2.93410 2.93191 2.08901 2.08465 2.08305 2.89479 2.09247 2.08379 2.09463 2.68119 2.05824 2.69656 1.90654 1.91284 1.86211 2.15806 2.26813 1.85396 1.82081 1.92614 2.04691 2.08868 2.08177 2.11269 1.95567 1.82270 1.85263 2.00395 1.83433 1.99181 1.98153 1.85146 1.92217 1.83126 1.93189 1.94243 1.83874 1.88595 1.96635 1.90437 1.96995 1.89586 1.86343 1.85466 1.91381 1.99864 1.89554 1.93504 1.93532 1.85023 1.94035 1.92239 1.91167 1.90294 2.23453 1.84271 2.20581 1.97023 2.11332 2.19961 1.93704 2.31428 2.03186 2.07351 2.07078 2.13889 2.00199 1.99633 2.28486 1.66994 -0.50965 -2.62012 0.29168 2.43208 -1.75874 1.33080 -2.95049 -0.84660 1.07566 -3.12122 -1.05554 1.80449 -2.40313 -0.19986 -1.24145 0.83412 3.03739 0.08605 -3.07311 -3.13186 -0.00784 3.06628 -0.08298 0.00759 3.14151 -0.00378 -3.13724 -0.00147 3.13606 3.12746 0.00689 -3.13950 -0.00148 -3.13905 0.00162 3.13543 -0.00260 -3.13640 0.00616 -0.00407 3.13848 0.52477 -1.50902 2.67959 -1.62378 2.62561 0.53104 2.53996 0.50616 -1.58841 1.66628 -2.59572 -0.48625 -0.34761 1.67358 -2.50014 -2.44475 -0.42356 1.68591 -2.05458 2.18108 0.00784 0.04777 -1.99976 2.11019 2.13789 0.09037 -2.08287 -1.06466 -3.10718 1.08319 0.98786 -1.05465 3.13571 3.14002 1.09751 -0.99531 0.00600 -3.13226 3.13040 -0.00785 -3.13442 0.00621 0.00294 -3.13961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000031 0.005156 0.001502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.946838e-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 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 19 10 13 11 28 14 29 10 15 16 16 17 15 19 18 19 18 30 31 12 20 12 13 21 22 23 14 24 25 26 17 27 18 1.3962 1.4709 1.494 1.4779 0.9897 1.4663 0.9927 1.4737 1.3988 1.414 1.3447 1.4088 1.3655 1.3475 1.3759 1.3489 1.3655 1.018 1.018 1.5454 1.102 1.5526 1.5515 1.1054 1.1033 1.1022 1.5319 1.1072 1.1027 1.1084 1.4188 1.0891 1.4269 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 11 14 10 10 15 16 15 18 18 18 30 2 2 2 5 5 12 3 3 3 12 12 13 10 10 10 11 11 22 2 2 2 11 11 14 4 4 4 13 13 25 5 5 7 5 5 6 6 6 15 8 8 9 1 1 7 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 28 29 15 16 16 17 19 19 30 31 31 5 12 20 12 20 20 12 13 21 13 21 21 11 22 23 22 23 23 11 14 24 14 24 24 13 25 26 25 26 26 7 17 17 6 27 27 15 18 18 9 17 17 7 8 8 109.2412 109.6005 106.6878 123.6294 129.9818 106.2161 104.3234 110.3569 117.2736 119.6746 119.2852 121.0382 112.0444 104.4274 106.161 114.8342 105.0909 114.1143 113.5445 106.0812 110.1404 104.9094 110.674 111.3031 105.362 108.0415 112.6971 109.0849 112.8812 108.6106 106.7723 106.2663 109.6572 114.5186 108.5962 110.8647 110.8875 106.0175 111.1798 110.1336 109.5269 109.03 128.0244 105.584 126.3823 112.8904 121.0696 126.0388 110.9837 132.5929 116.4232 118.8058 118.6465 122.5477 114.7033 114.3807 130.916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 13 13 13 10 10 10 28 28 28 29 29 29 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 19 19 15 15 19 19 18 18 30 30 31 31 2 2 2 5 5 5 20 20 20 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 2 2 2 11 11 11 24 24 24 5 5 7 7 6 6 15 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 10 10 10 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 5 12 20 11 14 24 12 13 21 13 25 26 2 12 20 2 12 20 7 17 7 17 6 27 6 27 5 27 15 18 5 17 1 8 9 17 1 7 8 17 8 17 11 22 23 11 22 23 11 22 23 10 22 23 10 22 23 10 22 23 2 14 24 2 14 24 2 14 24 4 25 26 4 25 26 4 25 26 6 18 6 18 8 9 8 95.7274 -29.1658 -150.0812 16.6401 139.2857 -100.8332 76.3101 -169.0005 -48.4401 61.5377 -178.934 -60.572 103.458 -137.6219 -11.3896 -71.0838 47.8363 174.0685 4.9312 -176.133 -179.422 -0.4862 175.6664 -4.7061 0.3976 180.0251 -0.1222 -179.7276 -0.2015 179.6335 179.0992 0.3725 -179.9691 -0.0209 -179.8665 0.1042 179.7386 -0.2098 -179.6977 0.3328 -0.2142 179.8163 30.0886 -86.4053 153.5918 -93.0109 150.4952 30.4923 145.5586 29.0647 -90.9382 95.4056 -148.8146 -27.9805 -19.9793 95.8005 -143.3654 -140.132 -24.3521 96.4819 -117.6454 125.0312 0.5252 2.8166 -114.5068 120.9872 122.5503 5.227 -119.279 -61.0434 -178.074 62.0254 56.5686 -60.462 179.6375 179.8638 62.8332 -57.0674 0.4409 -179.4234 179.3997 -0.4647 -179.6391 0.3304 0.1888 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 257.13710319999984 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,19,1,9,6,8,7,5,4,3,2/CRV:3.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:31FOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3;s10s11;s2s11;s4s13;s5s7;s5s6;s6s15;s8s9s17;s1s7s8;s10;s11;s12;s12;s13;s14;s14;s16;s3;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.080144 0.000000 8.256283 3.329676 0.000000 8.695867 2.998605 4.080802 0.000000 4.751991 2.359895 3.524541 5.112337 0.000000 5.400452 4.266605 4.313769 6.993123 2.304837 0.000000 2.265706 3.964293 5.997734 6.687417 2.508602 3.651355 0.000000 2.262426 5.993675 7.517395 8.913741 4.139296 3.788430 2.479274 0.000000 4.623606 6.758359 7.422995 9.708044 4.720048 3.121647 4.251867 2.361216 0.000000 5.351510 1.434438 3.274305 3.804887 1.480790 3.732744 3.140372 5.280510 6.156906 0.000000 7.764530 2.411330 1.436404 2.826298 3.280106 4.785090 5.519105 7.418296 7.765618 2.444481 0.000000 6.592448 2.383911 2.446444 3.542694 2.496726 4.381958 4.408427 6.442483 7.086760 1.537911 1.539202 0.000000 7.439111 1.457422 2.355949 2.445833 3.180392 4.686053 5.250689 7.121639 7.530515 2.380650 1.548667 2.461071 0.000000 8.409693 2.385437 3.540482 1.431001 4.569046 6.159978 6.341104 8.342342 8.901620 3.543669 2.582908 3.575328 1.532572 0.000000 3.468267 3.388281 4.893863 6.264547 1.399284 2.332364 1.375682 2.763877 3.730613 2.562266 4.663378 3.733967 4.446733 5.734810 0.000000 5.714556 3.151343 3.091082 5.719591 1.442234 1.332723 3.621430 4.552073 4.369551 2.629862 3.454102 3.136278 3.438719 4.948453 2.267446 0.000000 4.016383 4.385662 5.250988 7.298961 2.266496 1.408131 2.493609 2.421780 2.454221 3.707833 5.395217 4.673375 5.195553 6.585934 1.439702 2.188947 0.000000 3.523257 5.639392 6.671343 8.597850 3.604194 2.594816 2.886424 1.384954 1.366448 4.970759 6.805980 6.004602 6.555531 7.891562 2.452343 3.598246 1.427390 0.000000 1.321112 5.226832 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7.696525 4.117408 0.000000 6.818582 2.832174 3.407113 3.195935 3.407614 5.477905 4.777154 7.011349 7.970742 2.159111 2.178994 1.103314 2.999819 3.680926 4.454184 4.258087 5.561795 6.795864 6.093031 2.393917 2.344904 0.000000 6.647310 3.334792 2.655106 4.577644 2.680554 4.238619 4.493646 6.311221 6.852033 2.217618 2.226272 1.102246 3.374752 4.567935 3.791640 3.100576 4.556263 5.838182 5.674762 2.817856 2.821663 1.791218 0.000000 7.724422 2.137958 2.343531 3.432104 3.384019 4.442430 5.513364 7.119539 7.295169 3.014685 2.174565 3.206563 1.107165 2.186495 4.600510 3.297268 5.100030 6.443659 6.644343 3.986480 2.921917 3.946484 3.921506 0.000000 9.428891 3.394919 3.600410 2.063521 5.421830 6.889760 7.297787 9.269111 9.736095 4.450785 2.855400 4.117480 2.173820 1.102656 6.663729 5.641932 7.432476 8.772681 8.557967 5.162593 2.591305 4.261777 5.023977 2.545733 0.000000 8.387559 2.670080 4.418903 2.133798 4.995018 6.545020 6.445689 8.381637 9.053512 4.075207 3.537955 4.376535 2.170387 1.108447 5.993143 5.436428 6.834583 8.038318 7.626288 4.589979 3.704450 4.545359 5.409366 2.502319 1.800432 0.000000 6.788217 3.365479 2.214789 5.526781 2.185190 2.172058 4.577811 5.605784 5.288109 2.930771 2.936543 3.078850 3.180696 4.691094 3.283553 1.089138 3.238922 4.629051 5.479233 3.927052 3.975788 4.181137 2.973797 2.780059 5.062566 5.158021 0.000000 8.830788 4.245052 0.989700 4.900049 4.158962 4.874145 6.548504 8.047276 7.936712 3.928971 2.035937 2.858746 3.291953 4.345466 5.496103 3.716495 5.817052 7.215550 7.672593 4.918694 2.336867 3.608983 2.677161 3.318480 4.227854 5.253929 2.802443 0.000000 7.550161 2.453923 4.679800 0.992735 4.687305 6.791606 5.717199 8.036003 9.169516 3.308130 3.278156 3.393781 2.633280 1.992868 5.605377 5.595786 6.789579 7.954931 7.010826 3.391714 3.234614 3.007959 4.480957 3.640157 2.875486 2.374263 5.513006 5.291404 0.000000 5.578984 6.920385 7.154904 9.721017 4.795051 2.828803 4.842958 3.283568 1.018002 6.261093 7.663411 7.155083 7.544591 8.970412 4.051278 4.166231 2.656315 2.068175 4.390955 6.562350 8.750720 8.084679 6.833340 7.099645 9.602469 9.044409 4.948958 7.589956 9.335953 0.000000 4.741262 7.676208 8.475226 10.514358 5.592593 4.131704 4.790553 2.546328 1.018002 6.968134 8.756559 8.030238 8.558569 9.913222 4.482991 5.360625 3.360639 2.064194 3.885106 6.998680 9.838800 8.827047 7.755164 8.250012 10.672706 9.913788 6.300980 8.938421 9.985055 1.772382 0.000000 0.7641915 0.2021147 0.1724513 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8383 LenP2D= 27642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.46D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -986.056872860524 -986.052783334497 0.004089526027 -986.296691301752 -0.243907967255 -986.292316183715 0.004375118038 -986.329902415389 -0.037586231674 -986.334942186168 -0.005039770779 -986.335217124710 -0.000274938542 -986.335253396042 -0.000036271332 -986.335258046925 -0.000004650883 -986.335431845975 -0.000173799051 -986.335432230279 -0.000000384303 -986.335432168063 0.000000062216 -986.335432344798 -0.000000176735 -986.335432351904 -0.000000007106 -986.335432352601 -0.000000000697 -986.335432352640 -0.000000000039 -986.335432352695 -0.000000000055 -986.335432353 17 9.824175083747e+02 -5.262116339385e+03 1.817377635494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31508611e+00 -1.47192616e+00 -7.57403466e-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 25 26 27 28 29 30 31 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022458406 0.050042846 -0.005082046 0.004225382 0.020663282 0.008523608 -0.003554658 -0.026821585 0.006815762 0.011506141 0.014371348 -0.017081533 -0.013793525 -0.004728122 -0.001682012 -0.007761885 -0.005976341 0.003419264 -0.000204578 -0.005746755 0.001486439 0.010753435 0.000607946 -0.002000533 0.004492539 0.000664593 -0.000435503 -0.015973355 0.002977872 -0.000960057 0.006084083 0.000708225 0.002483081 0.003182249 0.011039924 -0.014915038 0.007688397 -0.001568086 0.011517960 0.005124728 -0.013294374 0.010459756 -0.014614277 -0.002588758 0.001395371 0.003225073 0.017454296 -0.004629172 0.011815652 0.007032575 -0.002881976 -0.000947082 0.008271646 -0.001882247 0.024161079 -0.058337766 0.006461452 -0.004273367 -0.013827064 -0.002987522 -0.003616580 0.005075025 0.003175646 0.000576693 0.001798720 0.003626931 0.000167924 0.000848921 0.003666574 0.007254576 -0.000845104 -0.005813419 -0.005778030 -0.001282912 0.002802136 -0.002896835 -0.005007090 0.003177910 -0.001251083 -0.000319225 -0.000517472 0.002114756 -0.004784934 -0.007778904 -0.003295637 0.004731578 -0.000680125 0.005175003 -0.006518579 0.000090697 -0.007128410 0.005357897 0.000224971 0.058337766 0.011468521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -986.351759308184 -986.351794745643 -0.000035437458 -986.351793704971 0.000001040671 -986.351795382541 -0.000001677569 -986.351795422867 -0.000000040327 -986.351795447372 -0.000000024505 -986.351795448173 -0.000000000800 -986.351795448392 -0.000000000219 -986.351795448385 0.000000000007 -986.351795448 9 9.820985909594e+02 -5.250230113315e+03 1.811544823319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.270015 -18.794122 -18.793523 -18.771321 -14.073923 -14.035917 -14.018124 -14.013594 -14.012174 -10.043018 -10.015716 -10.010847 -9.989018 -9.985354 -9.972228 -9.971550 -9.960027 -9.945447 -9.933677 -1.107459 -0.985464 -0.962384 -0.954581 -0.936177 -0.919177 -0.877601 -0.833840 -0.815232 -0.736409 -0.720912 -0.708066 -0.642038 -0.623860 -0.601216 -0.598778 -0.554643 -0.553231 -0.529456 -0.508743 -0.496603 -0.483295 -0.480987 -0.467456 -0.449726 -0.443617 -0.439584 -0.432253 -0.425435 -0.409602 -0.401417 -0.399452 -0.386349 -0.376960 -0.364801 -0.355925 -0.349233 -0.326326 -0.319074 -0.311278 -0.302398 -0.292233 -0.285534 -0.265240 -0.256705 -0.252573 -0.245545 -0.242015 -0.232081 -0.218393 -0.207306 -0.067986 -0.046273 -0.021193 0.007165 0.017863 0.053752 0.064036 0.065367 0.066676 0.074218 0.081639 0.093291 0.096024 0.102144 0.108533 0.114314 0.119463 0.130295 0.135170 0.139414 0.147231 0.150774 0.169287 0.181341 0.184113 0.188494 0.198900 0.207518 0.218903 0.231696 0.236454 0.237664 0.244522 0.259420 0.265962 0.276221 0.282219 0.291607 0.295494 0.304556 0.307926 0.318310 0.323131 0.330537 0.331981 0.337152 0.341782 0.349735 0.364943 0.374132 0.382042 0.391027 0.395380 0.398751 0.404213 0.409641 0.416710 0.434490 0.449693 0.459789 0.469358 0.492338 0.496918 0.505657 0.527808 0.536344 0.552173 0.560610 0.575221 0.581440 0.597230 0.627395 0.643923 0.652531 0.655148 0.661524 0.670601 0.688963 0.704642 0.719827 0.744665 0.776992 0.799510 0.804464 0.813127 0.823664 0.827961 0.842239 0.853450 0.863638 0.899953 0.905526 0.907953 0.932671 0.941468 0.950918 0.962579 0.976411 0.992026 0.999063 1.012147 1.028227 1.031633 1.063977 1.078312 1.098637 1.109493 1.118432 1.133980 1.141683 1.171846 1.202659 1.259003 1.304222 1.305853 1.316281 1.387241 1.416657 1.463596 1.465559 1.559151 1.622248 1.671952 1.782128 1.896900 22.321855 22.408136 22.412969 22.482662 22.505896 22.536777 22.565698 22.610475 22.633274 22.697014 31.442256 31.470488 31.510065 31.530122 31.557704 41.463411 41.476820 41.526209 52.970123 37.167581 29.118391 29.117294 29.119083 22.043890 22.045731 22.045835 22.047226 22.045828 15.958557 15.959983 15.956771 15.952937 15.960042 15.954860 15.957602 15.958634 15.951024 15.955420 3.592729 2.137714 2.120705 2.419140 2.546320 1.975873 1.994814 2.082284 2.138598 1.752134 1.753226 1.890486 1.715621 1.777007 1.931871 1.630183 1.700746 1.650374 1.514821 1.765177 1.475386 1.565595 1.817859 1.693058 1.439779 1.399710 2.083827 1.429015 1.775913 1.582528 1.375137 1.669547 1.479840 1.679134 1.543459 1.615657 1.510542 3.221580 2.005200 2.031105 2.136676 2.109028 2.030677 1.874320 2.199553 1.988927 1.926590 2.100496 2.206775 1.958414 1.717459 1.892593 2.024244 2.015861 1.508572 1.777598 1.463526 2.604424 1.852175 1.917285 1.804918 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13101 0.86130 1.03031 0.90544 1.38471 1.14591 1.38378 0.46234 0.35362 0.49860 1.13244 0.85929 0.94827 0.92240 1.07390 1.18349 1.14003 0.27439 0.37620 0.35135 1.13235 0.85948 0.94351 0.92023 1.32319 0.99048 1.12449 0.52503 0.27778 0.37076 1.13236 0.85949 0.94743 0.90579 1.16077 1.05719 1.21664 0.40182 0.29831 0.45699 1.15923 0.83092 0.83237 0.70833 0.97819 0.98500 1.12172 0.08514 0.06201 0.41413 1.15984 0.83025 0.88837 0.78196 0.92112 1.08923 0.88828 -0.02834 0.25633 0.29208 1.15967 0.83041 0.88111 0.72872 0.97806 1.03514 0.94090 0.03340 0.15795 0.30328 1.15964 0.83048 0.87849 0.71825 1.12457 0.90764 0.93153 0.27567 -0.05751 0.29783 1.15905 0.83134 0.82081 0.74146 0.99070 0.99097 1.17527 0.20649 0.19481 0.49825 1.17448 0.81402 0.75232 0.57030 0.81121 0.93451 0.77812 0.01327 0.18444 0.05151 1.17448 0.81410 0.74588 0.56655 0.93607 0.70360 0.89705 0.18449 -0.00769 0.12105 1.17427 0.81417 0.72769 0.63431 0.87174 0.91686 0.89169 0.11062 0.21193 0.15252 1.17448 0.81395 0.75090 0.54405 0.79085 0.84848 0.90604 0.00960 0.11222 0.09463 1.17440 0.81419 0.74211 0.63804 0.91547 0.80829 0.86844 0.15178 0.12906 0.14316 1.17427 0.81409 0.76806 0.24899 0.85062 0.90826 0.83905 -0.01356 0.02855 0.20724 1.17444 0.81412 0.78325 0.45996 0.94320 0.81541 0.80193 0.11173 0.12564 0.20390 1.17417 0.81403 0.74987 0.38938 0.91045 0.85712 0.88417 -0.03593 0.13123 0.24175 1.17441 0.81409 0.77824 0.24702 0.90861 0.85965 0.77986 0.14687 -0.05137 0.16621 1.17439 0.81434 0.78174 0.27462 0.88066 0.76813 0.83875 0.23288 0.06742 0.18719 0.51182 0.20357 0.51522 0.22172 0.50962 0.23921 0.50853 0.23692 0.51087 0.23723 0.51340 0.26663 0.51260 0.26307 0.50267 0.16554 0.48655 0.16117 0.48222 0.16117 0.48582 0.16576 0.48574 0.17474 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 25 26 27 28 29 30 31 F O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.157017 -0.261755 -0.467282 -0.436791 -0.177032 -0.079116 -0.048656 -0.066593 -0.609146 -0.084198 -0.135567 -0.505810 -0.045195 -0.384947 0.174432 -0.233577 -0.116231 0.176398 -0.020107 0.284609 0.263058 0.251176 0.254553 0.251894 0.219965 0.224325 0.331783 0.352277 0.356610 0.348418 0.339520 0.00000 1.12777559e+00 -1.86227808e+00 -6.86402597e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8665 -4.7334 -1.7447 5.8023 -107.2178 -117.5300 -102.2976 9.0979 -8.6332 2.5338 1.7973 -8.5149 6.7176 9.0979 -8.6332 2.5338 -122.6163 -32.7821 9.4048 1.6713 -137.3009 25.0224 10.9975 -12.8279 -0.6198 21.2178 -5896.4572 -1340.9950 -404.7246 129.2219 -5.4163 142.4878 29.7228 82.3175 19.8711 -1213.0000 -938.7751 -259.6650 -0.3661 -42.6964 -16.7429 0 -986.3517954 7.61E-9 6.146E-5 1.336267,-6.33061,4.994343,6.7640296,-6.4185668,1.8838354 C01 [X(C10H12F1N5O3)] 1.1277756 -1.8622781 -0.6864026 @ -0.000043211 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-0.000018375 -0.000009291 -0.000040850 0.000059110 -0.000030548 0.000023535 0.000001526 0.000049966 -0.000012425 0.000039201 0.000015589 -0.000009789 257.13710319999984 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,19,1,9,6,8,7,5,4,3,2/CRV:3.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:31FOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3;s10s11;s2s11;s4s13;s5s7;s5s6;s6s15;s8s9s17;s1s7s8;s10;s11;s12;s12;s13;s14;s14;s16;s3;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000270928 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12FN5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.13710319999984 0 1 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,19,1,9,6,8,7,5,4,3,2/CRV:3.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:31FOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3;s10s11;s2s11;s4s13;s5s7;s5s6;s6s15;s8s9s17;s1s7s8;s10;s11;s12;s12;s13;s14;s14;s16;s3;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3610.inp" -scrdir="/scratch/" chk=000270928-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 000270928 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 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000066 0.024612 0.005674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.136840e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.2349106025 214 504 214 70 70 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 31 31 31 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 0 0 0 0 0 0 0 257.13710319999984 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,19,1,9,6,8,7,5,4,3,2/CRV:3.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:31FOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3;s10s11;s2s11;s4s13;s5s7;s5s6;s6s15;s8s9s17;s1s7s8;s10;s11;s12;s12;s13;s14;s14;s16;s3;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.041302 0.000000 8.294072 3.416134 0.000000 8.389534 2.854451 4.339183 0.000000 4.776942 2.441856 3.545967 5.086713 0.000000 5.459419 4.390351 4.367807 7.061961 2.299294 0.000000 2.310394 3.918363 5.986653 6.440791 2.484880 3.647060 0.000000 2.307398 5.974521 7.520958 8.704331 4.096548 3.778764 2.452855 0.000000 4.666837 6.816956 7.469396 9.649509 4.692671 3.117056 4.233878 2.359698 0.000000 5.303875 1.470932 3.309274 3.751357 1.473710 3.730528 3.061497 5.194470 6.109174 0.000000 7.750746 2.444856 1.477901 3.003481 3.297651 4.841662 5.474485 7.388967 7.792999 2.463762 0.000000 6.568129 2.384261 2.535332 3.521191 2.544248 4.467338 4.364156 6.417146 7.126706 1.545417 1.552588 0.000000 7.441738 1.494043 2.421123 2.469516 3.251539 4.823490 5.231538 7.137811 7.624878 2.417488 1.551549 2.461182 0.000000 8.405152 2.420973 3.601963 1.466291 4.653167 6.309289 6.331874 8.367200 9.010710 3.603502 2.593610 3.552410 1.531919 0.000000 3.504988 3.434720 4.920564 6.161123 1.398835 2.330018 1.365513 2.718575 3.696537 2.532178 4.673839 3.759307 4.504897 5.806648 0.000000 5.740680 3.268825 3.135122 5.798533 1.413967 1.344724 3.586600 4.519815 4.364376 2.617052 3.498345 3.207763 3.564741 5.080294 2.249610 0.000000 4.074403 4.450767 5.282000 7.245739 2.244100 1.408757 2.485133 2.410682 2.448913 3.668726 5.413044 4.711153 5.278789 6.681903 1.418770 2.174903 0.000000 3.571445 5.678942 6.704671 8.494470 3.576916 2.596438 2.869289 1.375869 1.365511 4.915750 6.816590 6.026387 6.626231 7.974461 2.418816 3.587045 1.426893 0.000000 1.396242 5.176479 7.127430 7.753215 3.586420 4.064304 1.347524 1.348938 3.573712 4.377225 6.745735 5.654464 6.475377 7.592067 2.227249 4.410741 2.678596 2.326715 0.000000 4.585194 2.068916 4.368758 4.061259 2.057152 4.326240 2.542607 4.922150 6.241818 1.102004 3.395624 2.234797 3.294116 4.216756 2.546919 3.423972 3.906273 4.941265 3.886475 0.000000 8.623298 3.221356 2.128664 2.712907 4.343216 5.928538 6.392709 8.409910 8.879168 3.345052 1.105428 2.200992 2.208051 2.616612 5.693862 4.587934 6.491397 7.886350 7.696525 4.117408 0.000000 6.818581 2.832173 3.407113 3.195934 3.407614 5.477904 4.777153 7.011348 7.970741 2.159110 2.178995 1.103313 2.999819 3.680925 4.454184 4.258086 5.561795 6.795863 6.093030 2.393916 2.344904 0.000000 6.647310 3.334791 2.655105 4.577643 2.680554 4.238619 4.493646 6.311221 6.852033 2.217618 2.226272 1.102246 3.374752 4.567934 3.791640 3.100575 4.556263 5.838182 5.674762 2.817856 2.821662 1.791218 0.000000 7.724422 2.137958 2.343531 3.432104 3.384018 4.442429 5.513363 7.119538 7.295168 3.014685 2.174565 3.206563 1.107166 2.186495 4.600510 3.297267 5.100030 6.443658 6.644343 3.986480 2.921917 3.946483 3.921505 0.000000 9.428891 3.394919 3.600409 2.063520 5.421829 6.889760 7.297786 9.269111 9.736095 4.450785 2.855399 4.117479 2.173820 1.102656 6.663729 5.641932 7.432476 8.772681 8.557967 5.162593 2.591305 4.261777 5.023976 2.545733 0.000000 8.387559 2.670080 4.418903 2.133798 4.995018 6.545020 6.445688 8.381637 9.053512 4.075207 3.537956 4.376535 2.170387 1.108447 5.993143 5.436428 6.834583 8.038318 7.626288 4.589979 3.704451 4.545360 5.409366 2.502319 1.800433 0.000000 6.788217 3.365479 2.214789 5.526780 2.185189 2.172058 4.577810 5.605784 5.288109 2.930771 2.936543 3.078850 3.180696 4.691093 3.283553 1.089137 3.238922 4.629051 5.479233 3.927052 3.975787 4.181137 2.973797 2.780058 5.062566 5.158021 0.000000 8.830788 4.245052 0.989700 4.900049 4.158962 4.874145 6.548504 8.047276 7.936712 3.928972 2.035937 2.858747 3.291953 4.345466 5.496103 3.716495 5.817053 7.215549 7.672594 4.918694 2.336866 3.608984 2.677161 3.318480 4.227853 5.253929 2.802443 0.000000 7.550161 2.453923 4.679800 0.992735 4.687305 6.791606 5.717199 8.036003 9.169516 3.308130 3.278157 3.393781 2.633280 1.992868 5.605377 5.595787 6.789579 7.954931 7.010827 3.391715 3.234615 3.007959 4.480957 3.640157 2.875486 2.374263 5.513006 5.291404 0.000000 5.578985 6.920385 7.154904 9.721017 4.795051 2.828802 4.842958 3.283568 1.018002 6.261094 7.663411 7.155083 7.544591 8.970412 4.051278 4.166231 2.656315 2.068175 4.390956 6.562350 8.750719 8.084678 6.833340 7.099644 9.602469 9.044409 4.948958 7.589956 9.335954 0.000000 4.741263 7.676208 8.475226 10.514358 5.592593 4.131704 4.790553 2.546328 1.018003 6.968134 8.756560 8.030238 8.558569 9.913222 4.482991 5.360626 3.360639 2.064194 3.885106 6.998680 9.838799 8.827047 7.755165 8.250011 10.672706 9.913789 6.300980 8.938422 9.985055 1.772382 0.000000 C10H12FN5O3 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 0 0 0 0 0 0 0 257.13710319999984 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,19,1,9,6,8,7,5,4,3,2/CRV:3.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:31FOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3;s10s11;s2s11;s4s13;s5s7;s5s6;s6s15;s8s9s17;s1s7s8;s10;s11;s12;s12;s13;s14;s14;s16;s3;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7641914 0.2021147 0.1724513 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= 9591 NPrTT= 49890 LenC2= 8383 LenP2D= 27642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.46D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -986.083017899143 -986.077181823646 0.005836075497 -986.314897460426 -0.237715636780 -986.311647315330 0.003250145096 -986.346244851146 -0.034597535816 -986.351447712465 -0.005202861319 -986.351672541609 -0.000224829144 -986.351706488852 -0.000033947243 -986.351710075971 -0.000003587119 -986.351768411004 -0.000058335034 -986.351768832941 -0.000000421937 -986.351768770935 0.000000062006 -986.351768924091 -0.000000153156 -986.351768930153 -0.000000006063 -986.351768930768 -0.000000000614 -986.351768930880 -0.000000000112 -986.351768930900 -0.000000000020 -986.351768931 17 9.820987118557e+02 -5.250230282794e+03 1.811544891405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604920. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 3.69D+02 1.37D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 1.63D+02 2.87D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 6.18D-01 7.13D-02. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 9.66D-04 2.62D-03. 75 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 2.23D-07 4.16D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 2.30D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 2.88D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.132 0.142 152.139 -7.948 8.875 94.299 355.513 -3.307 319.175 -25.750 32.333 154.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2124.900S 2018-03-16T10:52:45.000+01:00 -24.27001 -18.79412 -18.79352 -18.77132 -14.07393 -14.03592 -14.01812 -14.01360 -14.01217 -10.04302 -10.01571 -10.01085 -9.98902 -9.98535 -9.97223 -9.97155 -9.96003 -9.94545 -9.93367 -1.10746 -0.98546 -0.96238 -0.95458 -0.93618 -0.91918 -0.87760 -0.83384 -0.81523 -0.73641 -0.72091 -0.70807 -0.64204 -0.62386 -0.60122 -0.59878 -0.55464 -0.55323 -0.52946 -0.50874 -0.49660 -0.48329 -0.48099 -0.46745 -0.44973 -0.44362 -0.43958 -0.43225 -0.42543 -0.40960 -0.40142 -0.39945 -0.38635 -0.37696 -0.36480 -0.35592 -0.34924 -0.32632 -0.31907 -0.31128 -0.30240 -0.29223 -0.28553 -0.26524 -0.25670 -0.25257 -0.24555 -0.24201 -0.23208 -0.21839 -0.20731 -0.06799 -0.04627 -0.02119 0.00716 0.01786 0.05375 0.06404 0.06537 0.06667 0.07422 0.08164 0.09329 0.09602 0.10215 0.10853 0.11431 0.11946 0.13030 0.13517 0.13942 0.14723 0.15078 0.16929 0.18135 0.18412 0.18849 0.19890 0.20752 0.21891 0.23170 0.23648 0.23767 0.24454 0.25943 0.26597 0.27622 0.28221 0.29162 0.29549 0.30456 0.30793 0.31832 0.32313 0.33054 0.33199 0.33716 0.34179 0.34974 0.36495 0.37414 0.38205 0.39103 0.39538 0.39876 0.40423 0.40963 0.41672 0.43449 0.44970 0.45979 0.46937 0.49233 0.49692 0.50568 0.52781 0.53636 0.55217 0.56060 0.57522 0.58144 0.59723 0.62739 0.64392 0.65253 0.65515 0.66152 0.67060 0.68896 0.70464 0.71983 0.74467 0.77700 0.79951 0.80446 0.81314 0.82367 0.82797 0.84224 0.85345 0.86364 0.89998 0.90553 0.90796 0.93267 0.94147 0.95092 0.96257 0.97641 0.99203 0.99908 1.01215 1.02823 1.03163 1.06399 1.07831 1.09863 1.10949 1.11843 1.13398 1.14169 1.17185 1.20268 1.25901 1.30423 1.30585 1.31628 1.38726 1.41667 1.46359 1.46557 1.55913 1.62225 1.67194 1.78213 1.89690 22.32186 22.40814 22.41297 22.48266 22.50590 22.53678 22.56570 22.61048 22.63328 22.69701 31.44226 31.47048 31.51007 31.53012 31.55770 41.46341 41.47682 41.52621 52.97012 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 25 26 27 28 29 30 31 F O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.157021 -0.261762 -0.467284 -0.436798 -0.177117 -0.079095 -0.048760 -0.066619 -0.609147 -0.084098 -0.135553 -0.505917 -0.045179 -0.384928 0.174596 -0.233593 -0.116237 0.176421 -0.020097 0.284634 0.263052 0.251180 0.254556 0.251892 0.219960 0.224319 0.331772 0.352277 0.356607 0.348421 0.339517 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 17 18 19 F O O O N N N N N C C C C C C C C C C -0.157021 -0.261762 -0.115007 -0.080191 -0.177117 -0.079095 -0.048760 -0.066619 0.078790 0.200536 0.127499 -0.000181 0.206714 0.059351 0.174596 0.098179 -0.116237 0.176421 -0.020097 0.00000 -1.21077737e+00 -1.82869408e+00 6.32972951e-01 2.08132490e+02 1.42445136e-01 1.52138766e+02 -7.94791163e+00 8.87526573e+00 9.42991741e+01 -4.2718 -0.0006 -0.0006 0.0000 0.6941 3.8945 26.0871 38.0917 56.0930 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8427 38.0609 56.0835 94.2726 115.8502 126.7969 144.0356 163.8772 196.8215 235.0318 259.1192 277.9457 287.3719 325.5058 342.4696 362.6946 368.6178 397.3031 443.5209 468.8070 479.6346 529.4982 543.3640 550.3569 604.3833 626.7029 636.9211 648.7994 666.5982 669.8254 681.9810 686.3340 781.9495 787.2322 789.8865 815.9350 839.2361 875.3300 888.8589 924.3381 943.3651 944.4568 965.8577 1008.1761 1030.5386 1046.5341 1051.5345 1063.4010 1085.6515 1149.0326 1160.1980 1174.7283 1180.8887 1206.2045 1234.0250 1248.3078 1264.6513 1288.6686 1296.9727 1308.7762 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0.2415 0.2396 0.6555 0.3881 0.2052 1.1879 0.1938 0.9171 1.1691 1.1898 1.9226 1.6955 1.6270 1.7227 3.2086 2.6820 3.1135 2.5655 1.2304 1.4353 1.4047 0.6031 2.2847 1.9815 1.7762 1.8166 1.7439 1.5814 2.1317 1.9555 1.8493 1.1989 2.4589 1.0148 0.9843 1.0362 1.6659 2.1894 1.5514 1.2958 2.3809 1.7437 1.4067 1.4147 9.0157 1.3600 2.6220 2.3349 1.6511 5.9742 1.9071 4.2269 1.3840 1.3607 5.6137 10.1515 2.9306 4.2463 5.6150 5.8150 5.8052 5.8240 6.0778 6.1750 6.2559 6.6925 7.7097 7.8782 8.0383 8.8868 0.4928 0.6727 0.8077 15.6575 11.3208 0.2599 2.5982 0.5835 7.1065 1.6756 0.6587 5.8773 9.4802 96.4700 71.9038 9.0443 23.9096 6.3673 128.4827 29.3947 77.3302 265.3868 1.1041 6.5729 13.0846 26.7680 36.7647 15.5466 14.4724 2.4602 23.8336 11.2633 30.7660 3.4086 12.3411 20.9575 30.9131 53.2000 17.9286 7.5576 114.1907 33.9561 44.1049 7.4602 148.9947 23.4706 6.9820 25.6970 37.7017 51.3664 6.1513 7.3386 69.9272 56.4691 108.9035 125.5203 19.1614 21.5889 4.4751 1.2431 1.5663 288.2893 31.8648 15.4476 50.5983 11.8331 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