Gaussian 09 GINC-KIMIK2032 CBGUSER 000250401 EM64L-G09RevD.01 10-Feb-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 239.10710959999983 0 1 AuxInfo=1/0/N:13,15,11,8,9,12,10,14,16,17,1,2,3,7,4,5,6/E:(11,12,13)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,17.1/rA:27FFFOOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s9;s11;s9;s4s12;s13s14;s5s6s10;s1s2s3s12;s8;s8;s10;s11;s13;s15;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12986.inp" -scrdir="/scratch/" chk=000250401.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 000250401 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 17 17 17 14 26 16 27 16 10 24 25 9 10 18 19 11 13 16 20 12 21 14 17 15 22 15 23 1.3444 1.3446 1.3409 1.3654 0.993 1.3772 0.9953 1.2044 1.4904 1.0195 1.0152 1.5018 1.5424 1.1095 1.1159 1.4028 1.4053 1.5311 1.1248 1.3994 1.1002 1.4108 1.4952 1.3932 1.0914 1.4043 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 10 10 24 9 9 9 10 10 18 8 8 11 7 7 7 8 8 16 9 9 12 11 11 14 9 9 15 4 4 12 13 13 14 5 5 6 1 1 1 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 26 27 24 25 25 10 18 19 18 19 19 11 13 13 8 16 20 16 20 20 12 21 21 14 17 17 15 22 22 12 15 15 14 23 23 6 10 10 2 3 12 3 12 12 112.5523 112.9089 110.5399 111.0165 107.9528 111.5789 110.7676 110.6462 110.0048 109.3905 104.2 119.9801 120.2444 119.7742 109.8924 105.6682 113.5652 110.0641 109.8553 107.669 120.5404 119.4771 119.9804 118.5827 120.8947 120.5226 120.8446 119.8752 119.28 115.524 122.8766 121.5994 118.6584 120.6299 120.7115 120.2899 108.6877 131.0026 103.7612 103.9751 114.3382 103.9631 114.2398 115.1939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 24 24 24 25 25 25 10 10 18 18 19 19 9 9 9 18 18 18 19 19 19 8 8 13 13 8 8 11 11 7 7 8 8 20 20 9 9 21 21 11 11 17 17 11 11 11 14 14 14 9 9 22 22 4 4 12 12 4 4 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 10 10 10 10 10 10 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 12 15 6 10 8 16 20 8 16 20 11 13 11 13 11 13 7 16 20 7 16 20 7 16 20 12 21 12 21 15 22 15 22 5 6 5 6 5 6 14 17 14 17 4 15 4 15 1 2 3 1 2 3 14 23 14 23 13 23 13 23 -179.7651 0.3151 2.7607 -178.6862 176.423 -64.8646 52.9266 56.65 175.3625 -66.8464 -85.4659 94.9435 151.6168 -27.9739 36.5771 -143.0136 -165.2451 78.7838 -39.6044 -41.8934 -157.8646 83.7472 71.9912 -43.98 -162.3682 -179.6898 0.8449 -0.0972 -179.5625 179.6048 -0.2664 0.0133 -179.8579 70.2352 -111.4203 -171.1666 7.1778 -51.4416 126.9029 0.1821 -179.8038 179.6447 -0.3411 179.8895 -0.1896 -0.1246 179.7963 -58.4765 60.8628 -178.8549 121.5379 -119.1228 1.1595 -0.0185 -179.8541 179.8535 0.0179 -179.9766 -0.1412 0.1083 179.9438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6691 LenP2D= 22406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.07D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00313 0.00418 0.00502 0.00536 0.01243 0.01544 0.01630 0.01994 0.02008 0.02048 0.02088 0.02106 0.02111 0.02115 0.02140 0.02374 0.03976 0.04388 0.04992 0.05401 0.05440 0.06515 0.09244 0.09852 0.11377 0.13007 0.15392 0.15772 0.15960 0.16018 0.16045 0.16096 0.16197 0.17856 0.19051 0.19941 0.22526 0.22880 0.23558 0.24041 0.24230 0.24948 0.25227 0.25425 0.25888 0.26765 0.28186 0.29405 0.30506 0.31122 0.32000 0.32692 0.32953 0.33790 0.34659 0.34943 0.35716 0.38709 0.41772 0.43247 0.43855 0.44881 0.44920 0.45400 0.46000 0.47768 0.48324 0.49070 0.50869 0.52397 0.52723 0.56606 0.59182 1.01089 RFO step: Lambda=-8.51484534D-07. 1 2 3 0.00232679 0.00000216 0.00000000 0.00000184 0.00000083 0.00000083 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 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 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 2.67859 2.68438 2.68102 2.63791 1.86932 2.65191 1.88175 2.35559 2.79344 1.93516 1.93433 2.87641 2.93309 2.09316 2.08497 2.67489 2.67920 2.89848 2.11135 2.66875 2.06641 2.68648 2.83930 2.66261 2.07281 2.67163 2.07346 1.94469 1.91173 1.99325 1.99140 1.98082 1.98525 1.90588 1.94165 1.86774 1.88575 1.87295 2.11853 2.10438 2.06028 1.92162 1.85525 1.98408 1.94089 1.89624 1.86537 2.11950 2.08165 2.08192 2.08757 2.09867 2.09694 2.11838 2.08716 2.07760 2.05344 2.14271 2.08703 2.09361 2.09861 2.09094 2.13177 1.91701 2.23419 1.84633 1.84596 1.95678 1.84994 1.97632 1.97760 -3.14099 -0.00296 0.02115 -3.09991 -3.09693 -0.99293 1.05419 0.86789 2.97189 -1.26417 -1.63132 1.50716 2.56705 -0.57765 0.50300 -2.64170 -2.89593 1.33562 -0.71270 -0.78957 -2.84120 1.39366 1.22239 -0.82925 -2.87758 3.14036 0.01489 0.00180 -3.12367 -3.13631 0.01668 0.00228 -3.12792 1.12787 -1.99165 -3.06380 0.09986 -0.99679 2.16687 -0.00434 3.13435 3.12112 -0.02337 3.14097 0.00282 0.00227 -3.13587 -0.00286 2.08467 -2.09082 3.13582 -1.05983 1.04785 -0.00376 -3.13700 3.12650 -0.00674 -3.13681 -0.00353 0.00115 3.13443 0.00012 -0.00024 0.00037 0.00007 -0.00005 0.00001 -0.00001 0.00013 -0.00029 -0.00007 -0.00005 0.00001 0.00012 0.00003 -0.00001 0.00002 0.00003 0.00004 0.00006 0.00006 -0.00004 0.00000 0.00017 0.00004 0.00001 0.00002 0.00004 -0.00002 0.00005 -0.00002 -0.00005 0.00003 0.00005 -0.00002 -0.00002 -0.00004 0.00003 0.00000 0.00012 -0.00010 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00008 0.00008 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00003 0.00005 -0.00008 -0.00007 -0.00002 0.00001 -0.00001 0.00015 -0.00008 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00003 0.00002 0.00005 0.00000 0.00003 0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00031 0.00055 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00009 -0.00002 -0.00004 0.00008 -0.00009 0.00001 -0.00002 -0.00003 0.00002 -0.00003 -0.00007 0.00007 0.00000 -0.00005 -0.00019 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00010 -0.00031 -0.00034 -0.00028 0.00006 -0.00006 -0.00004 0.00008 -0.00005 0.00001 -0.00008 0.00011 -0.00002 0.00008 -0.00010 -0.00008 0.00002 0.00008 -0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00008 -0.00010 -0.00009 0.00006 0.00003 -0.00001 -0.00006 0.00008 -0.00007 0.00005 0.00002 0.00002 -0.00021 0.00016 -0.00012 0.00038 -0.00027 -0.00002 -0.00021 0.00012 0.00022 -0.00104 -0.00103 -0.00115 0.00006 0.00007 -0.00005 -0.00391 -0.00339 -0.00401 -0.00349 -0.00397 -0.00345 -0.00153 -0.00147 -0.00153 -0.00151 -0.00145 -0.00151 -0.00148 -0.00142 -0.00147 0.00053 0.00043 0.00002 -0.00007 -0.00036 -0.00039 0.00014 0.00012 0.00056 0.00067 0.00060 0.00071 0.00071 0.00082 -0.00017 -0.00036 -0.00008 -0.00027 -0.00002 0.00017 0.00017 0.00036 -0.00050 -0.00007 -0.00015 -0.00068 -0.00025 -0.00033 -0.00014 -0.00011 -0.00012 -0.00008 0.00018 0.00015 -0.00002 -0.00005 0.00031 -0.00017 0.00033 0.00012 -0.00005 -0.00006 -0.00002 0.00012 -0.00065 -0.00014 -0.00012 -0.00007 0.00043 0.00007 -0.00002 0.00002 0.00001 -0.00002 0.00026 0.00010 -0.00009 -0.00002 0.00020 0.00003 -0.00001 0.00001 0.00007 -0.00012 0.00023 0.00008 -0.00013 0.00019 0.00025 -0.00023 0.00006 -0.00042 0.00053 -0.00023 0.00047 -0.00045 -0.00002 0.00010 0.00057 0.00011 0.00002 -0.00050 -0.00030 -0.00001 0.00008 -0.00007 0.00003 -0.00031 0.00027 0.00000 -0.00020 0.00020 0.00005 0.00001 -0.00006 0.00005 0.00011 -0.00016 0.00004 0.00021 -0.00025 -0.00018 -0.00014 -0.00006 0.00007 0.00052 -0.00024 -0.00001 -0.00005 -0.00029 -0.00047 0.00037 0.00080 0.00086 0.00015 0.00057 0.00064 0.00166 0.00121 0.00219 0.00174 0.00259 0.00214 0.00290 0.00211 0.00277 0.00247 0.00168 0.00234 0.00225 0.00146 0.00212 -0.00074 -0.00112 -0.00030 -0.00068 0.00071 0.00069 0.00028 0.00026 -0.00222 -0.00241 -0.00173 -0.00192 -0.00250 -0.00269 -0.00009 0.00032 0.00029 0.00071 0.00048 0.00052 0.00006 0.00011 -0.00191 -0.00182 -0.00151 -0.00149 -0.00140 -0.00109 0.00015 0.00010 0.00016 0.00012 -0.00050 -0.00046 -0.00055 -0.00050 0.00030 -0.00048 0.00088 0.00010 -0.00004 -0.00007 -0.00001 0.00014 -0.00057 -0.00016 -0.00016 0.00000 0.00034 0.00008 -0.00004 -0.00002 0.00003 -0.00005 0.00020 0.00017 -0.00009 -0.00007 0.00001 0.00002 0.00000 0.00001 0.00005 -0.00012 0.00012 -0.00023 -0.00047 -0.00010 0.00031 -0.00030 0.00002 -0.00034 0.00048 -0.00022 0.00039 -0.00034 -0.00005 0.00018 0.00047 0.00003 0.00004 -0.00041 -0.00031 0.00002 0.00009 -0.00010 0.00000 -0.00029 0.00028 0.00002 -0.00012 0.00011 -0.00004 0.00007 -0.00003 0.00004 0.00005 -0.00009 -0.00003 0.00026 -0.00023 -0.00015 -0.00035 0.00010 -0.00005 0.00090 -0.00051 -0.00002 -0.00026 -0.00017 -0.00025 -0.00066 -0.00023 -0.00028 0.00021 0.00064 0.00059 -0.00225 -0.00218 -0.00182 -0.00175 -0.00138 -0.00131 0.00136 0.00064 0.00124 0.00095 0.00023 0.00083 0.00077 0.00004 0.00065 -0.00021 -0.00069 -0.00028 -0.00076 0.00034 0.00031 0.00042 0.00038 -0.00166 -0.00174 -0.00113 -0.00121 -0.00179 -0.00187 -0.00027 -0.00004 0.00021 0.00044 0.00046 0.00069 0.00023 0.00046 -0.00241 -0.00189 -0.00166 -0.00217 -0.00165 -0.00143 0.00000 -0.00001 0.00004 0.00003 -0.00032 -0.00031 -0.00056 -0.00055 2.67888 2.68390 2.68191 2.63801 1.86928 2.65184 1.88174 2.35573 2.79287 1.93501 1.93417 2.87641 2.93343 2.09324 2.08493 2.67487 2.67923 2.89844 2.11155 2.66892 2.06632 2.68640 2.83931 2.66263 2.07281 2.67164 2.07351 1.94457 1.91185 1.99302 1.99093 1.98072 1.98556 1.90559 1.94166 1.86740 1.88622 1.87273 2.11891 2.10404 2.06023 1.92180 1.85572 1.98412 1.94093 1.89582 1.86506 2.11952 2.08174 2.08182 2.08757 2.09839 2.09722 2.11839 2.08703 2.07770 2.05340 2.14278 2.08700 2.09365 2.09865 2.09085 2.13174 1.91727 2.23396 1.84618 1.84561 1.95688 1.84990 1.97722 1.97708 -3.14102 -0.00323 0.02097 -3.10016 -3.09760 -0.99316 1.05391 0.86810 2.97253 -1.26358 -1.63357 1.50498 2.56523 -0.57940 0.50162 -2.64300 -2.89456 1.33626 -0.71146 -0.78861 -2.84097 1.39449 1.22315 -0.82921 -2.87693 3.14015 0.01421 0.00152 -3.12442 -3.13596 0.01698 0.00270 -3.12754 1.12621 -1.99339 -3.06493 0.09865 -0.99858 2.16500 -0.00461 3.13431 3.12133 -0.02293 3.14143 0.00352 0.00250 -3.13541 -0.00526 2.08279 -2.09248 3.13365 -1.06149 1.04643 -0.00376 -3.13701 3.12654 -0.00671 -3.13713 -0.00384 0.00059 3.13388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000062 0.009859 0.002327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.237476e-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 1 2 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 17 17 17 14 26 16 27 16 10 24 25 9 10 18 19 11 13 16 20 12 21 14 17 15 22 15 23 1.4174 1.4205 1.4187 1.3959 0.9892 1.4033 0.9958 1.2465 1.4782 1.024 1.0236 1.5221 1.5521 1.1077 1.1033 1.4155 1.4178 1.5338 1.1173 1.4122 1.0935 1.4216 1.5025 1.409 1.0969 1.4138 1.0972 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A40 A41 A42 A43 A44 14 16 10 10 24 9 9 9 10 10 18 8 8 11 7 7 7 8 8 16 9 9 12 11 11 14 9 9 15 4 4 12 13 13 14 5 5 6 1 1 1 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 26 27 24 25 25 10 18 19 18 19 19 11 13 13 8 16 20 16 20 20 12 21 21 14 17 17 15 22 22 12 15 15 14 23 23 6 10 10 2 3 12 3 12 12 111.4226 109.5339 114.2049 114.0991 113.4925 113.7465 109.199 111.2483 107.0135 108.0453 107.3122 121.3826 120.572 118.0452 110.1008 106.2981 113.6796 111.2048 108.6464 106.8779 121.4386 119.2699 119.2852 119.6087 120.2452 120.1459 121.374 119.5852 119.0376 117.6536 122.7681 119.578 119.955 120.2413 119.802 122.1415 109.8367 128.0096 105.7867 105.7657 112.1154 105.994 113.2348 113.308 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 26 26 27 27 24 24 24 25 25 25 10 10 18 18 19 19 9 9 9 18 18 18 19 19 19 8 8 13 13 8 8 11 11 7 7 8 8 20 20 9 9 21 21 11 11 17 17 11 11 11 14 14 14 9 9 22 22 4 4 12 4 4 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 16 16 10 10 10 10 10 10 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 12 15 6 10 8 16 20 8 16 20 11 13 11 13 11 13 7 16 20 7 16 20 7 16 20 12 21 12 21 15 22 15 22 5 6 5 6 5 6 14 17 14 17 4 15 4 15 1 2 3 1 2 3 14 23 14 23 13 23 13 -179.9657 -0.1699 1.2116 -177.6118 -177.4411 -56.891 60.4008 49.7265 170.2767 -72.4315 -93.4678 86.3541 147.0811 -33.097 28.82 -151.358 -165.9244 76.5255 -40.835 -45.2388 -162.7889 79.8506 70.0375 -47.5126 -164.873 179.9293 0.8534 0.1031 -178.9729 -179.6971 0.9557 0.1306 -179.2166 64.6224 -114.1132 -175.5427 5.7218 -57.1121 124.1524 -0.2489 179.585 178.8269 -1.3392 179.9643 0.1617 0.1302 -179.6724 -0.1637 119.443 -119.7954 179.6693 -60.7239 60.0377 -0.2154 -179.7369 179.1353 -0.3862 -179.726 -0.2024 0.066 -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|-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 0 239.10710959999983 AuxInfo=1/0/N:13,15,11,8,9,12,10,14,16,17,1,2,3,7,4,5,6/E:(11,12,13)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,17.1/rA:27FFFOOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s9;s11;s9;s4s12;s13s14;s5s6s10;s1s2s3s12;s8;s8;s10;s11;s13;s15;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.115530 0.000000 2.115711 2.115668 0.000000 3.745481 3.718572 2.316909 0.000000 6.735951 5.661327 7.337814 7.413038 0.000000 4.948239 4.393361 6.051422 6.504611 2.240636 0.000000 7.483104 7.093965 8.278081 7.809902 2.852243 3.355212 0.000000 5.366038 5.385719 6.177549 5.652458 3.714073 2.904721 2.482927 0.000000 4.335497 4.343785 4.829004 4.150858 4.303930 3.361443 3.803960 1.501840 0.000000 6.166186 5.678654 6.822857 6.387130 2.364800 2.492921 1.490421 1.542449 2.517661 0.000000 3.010817 3.026701 3.685298 3.630189 4.455168 3.064750 4.686274 2.515690 1.402756 3.306285 0.000000 2.387428 2.386247 2.395902 2.348315 5.505344 4.249843 5.981655 3.805977 2.433361 4.548794 1.399448 0.000000 5.018273 5.013658 5.018631 3.678322 5.267554 4.686863 4.566583 2.521249 1.405344 3.397502 2.429115 2.811788 0.000000 3.490567 3.473974 2.782568 1.365374 6.275232 5.350619 6.471998 4.289206 2.787384 5.068751 2.416181 1.410791 2.406213 0.000000 4.693555 4.678447 4.186708 2.432689 6.186796 5.546147 5.883514 3.806592 2.433903 4.613488 2.816343 2.457356 1.393243 1.404307 0.000000 5.724100 5.006935 6.543179 6.617177 1.377201 1.204393 2.407960 2.518715 3.178411 1.531120 3.327195 4.539746 4.329932 5.395265 5.324781 0.000000 1.344432 1.344598 1.340898 2.759037 6.182741 4.748712 7.091386 5.033135 3.807890 5.664822 2.518464 1.495153 4.306876 2.523568 3.822984 5.305899 0.000000 6.187337 6.367901 6.943996 6.144473 4.528895 3.939639 2.603178 1.109535 2.160623 2.186585 3.392795 4.559326 2.664905 4.793768 4.036897 3.452906 5.881202 0.000000 5.135658 5.414482 6.310411 6.121515 3.967050 2.617287 2.831393 1.115945 2.163963 2.183446 2.696219 4.061590 3.371402 4.796096 4.539840 2.634896 5.077285 1.756095 0.000000 6.405187 5.671101 6.707475 6.033073 2.541898 3.199194 2.197067 2.196129 2.632055 1.124837 3.487544 4.496776 3.124656 4.781095 4.216394 2.157558 5.681770 2.697173 3.101139 0.000000 2.898347 2.925423 4.055892 4.515676 4.103964 2.301313 4.602455 2.716422 2.167281 3.330504 1.100226 2.169734 3.423780 3.419157 3.916486 2.922108 2.736915 3.723578 2.511633 3.764316 0.000000 6.082599 6.078061 6.083106 4.573715 5.567118 5.264718 4.392425 2.728146 2.166629 3.497650 3.417881 3.903219 1.091436 3.396137 2.149367 4.718487 5.398312 2.455630 3.689017 3.155051 4.323088 0.000000 5.589127 5.569163 4.822629 2.708475 7.046703 6.576810 6.616378 4.679279 3.420097 5.435576 3.902276 3.440820 2.159188 2.170028 1.085941 6.267580 4.692712 4.733342 5.478033 4.920781 5.002427 2.480380 0.000000 8.133198 7.516409 8.831258 8.395245 2.561064 3.709830 1.019492 3.377864 4.563972 2.080135 5.367135 6.608766 5.271645 7.095611 6.527066 2.646521 7.661488 3.562631 3.758625 2.463265 5.249621 5.085090 7.225716 0.000000 7.973332 7.710262 8.695242 7.984827 3.785604 4.240997 1.015222 2.674280 3.986609 2.082629 5.084230 6.332085 4.496195 6.640769 5.860797 3.316690 7.564885 2.361504 3.158980 2.549937 5.165552 4.090751 6.473839 1.645627 0.000000 4.706588 4.678824 3.232176 0.992979 8.024792 7.273100 8.254882 6.143230 4.658676 6.878569 4.382187 3.215360 3.901259 1.972363 2.522198 7.269657 3.751648 6.500042 6.714725 6.425416 5.347455 4.625814 2.372259 8.831772 8.328628 0.000000 6.807335 5.613393 7.467343 7.819300 0.995270 2.375757 3.728630 4.490033 4.987810 3.269367 4.894332 5.863747 6.028569 6.762422 6.848011 1.988561 6.317417 5.378858 4.584958 3.488919 4.381001 6.429796 7.746798 3.405257 4.700995 8.499143 0.000000 0.7704293 0.2755896 0.2253753 -18.77837 -13.99396 -10.13518 -10.04467 -9.99055 -9.96175 -9.93416 -9.92620 -9.92511 -9.92342 -9.92082 -9.91336 -1.22280 -1.11529 -1.11394 -1.04655 -1.00157 -0.95939 -0.83349 -0.80868 -0.73927 -0.72018 -0.67616 -0.63499 -0.62945 -0.59144 -0.57026 -0.54275 -0.52274 -0.51753 -0.51435 -0.49213 -0.47408 -0.45458 -0.45217 -0.43854 -0.42511 -0.41151 -0.40238 -0.39159 -0.38605 -0.38538 -0.38393 -0.36641 -0.36047 -0.35581 -0.34739 -0.34339 -0.33564 -0.33094 -0.32271 -0.31643 -0.30262 -0.29290 -0.28931 -0.25261 -0.25008 -0.21182 -0.20162 -0.06823 -0.05421 -0.04165 0.01884 0.02931 0.06252 0.06837 0.07180 0.08787 0.10396 0.10981 0.12126 0.13104 0.13453 0.14164 0.15384 0.15822 0.16598 0.17783 0.18161 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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 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 -24.28336 -24.28331 -24.27692 -18.81554 -18.80635 -18.77837 -13.99396 -10.13518 -10.04467 -9.99055 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.10710959999983 AuxInfo=1/0/N:13,15,11,8,9,12,10,14,16,17,1,2,3,7,4,5,6/E:(11,12,13)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,17.1/rA:27FFFOOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s9;s11;s9;s4s12;s13s14;s5s6s10;s1s2s3s12;s8;s8;s10;s11;s13;s15;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263313 0.000000 2.261583 2.267435 0.000000 4.229767 2.926397 2.917954 0.000000 6.272636 6.878628 7.940145 7.696587 0.000000 4.278298 5.448505 6.119556 6.578966 2.320441 0.000000 7.057013 7.954690 8.323610 7.953618 2.833752 3.390323 0.000000 5.084615 6.011843 6.011917 5.770196 3.775913 2.902762 2.484205 0.000000 4.163122 4.737035 4.734586 4.248085 4.436992 3.345435 3.842623 1.522131 0.000000 5.779083 6.510736 6.987682 6.549519 2.404734 2.502221 1.478223 1.552125 2.574630 0.000000 2.749056 3.529052 3.530951 3.705468 4.765938 3.156732 4.802524 2.562123 1.415491 3.464887 0.000000 2.422851 2.441172 2.440733 2.410748 5.828168 4.330013 6.104493 3.865676 2.466447 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2.667381 5.110866 1.780882 0.000000 6.073421 6.410085 7.087934 6.202933 2.608136 3.190848 2.181763 2.183191 2.681787 1.117281 3.669444 4.684118 3.072602 4.913801 4.223451 2.143824 5.924592 2.614510 3.071306 0.000000 2.352017 3.746008 3.762571 4.576815 4.521837 2.519419 4.763625 2.764511 2.170921 3.540788 1.093497 2.168170 3.421936 3.437207 3.910601 3.236881 2.725892 3.733245 2.521373 4.000357 0.000000 6.093798 6.126647 6.114046 4.626788 5.504031 5.175771 4.356496 2.756743 2.179178 3.432692 3.426872 3.915844 1.096883 3.431841 2.165346 4.632030 5.418294 2.497632 3.752234 2.996452 4.333753 0.000000 5.860075 5.115354 5.104238 2.723661 7.079155 6.508951 6.632301 4.731798 3.456460 5.443925 3.914438 3.445190 2.178626 2.178204 1.097229 6.240205 4.710328 4.777414 5.560988 4.882205 5.007829 2.494044 0.000000 7.680386 8.484339 9.059891 8.620183 2.518136 3.730096 1.024044 3.410169 4.658544 2.115444 5.549214 6.809064 5.335314 7.280379 6.629635 2.638092 7.897617 3.568651 3.717936 2.546126 5.471442 5.095401 7.304778 0.000000 7.617044 8.487985 8.677144 8.162441 3.814919 4.268241 1.023606 2.672035 4.043981 2.113900 5.185731 6.455324 4.565176 6.784689 5.959983 3.341435 7.695895 2.321501 3.075294 2.615614 5.277162 4.140196 6.568705 1.712348 0.000000 5.211034 3.840902 3.831570 0.989201 8.217994 7.289350 8.341895 6.226630 4.724871 6.978185 4.429701 3.254972 3.934724 1.983888 2.536601 7.357349 3.811223 6.553658 6.820815 6.517719 5.384286 4.648079 2.368597 8.997258 8.465305 0.000000 6.236082 6.887362 8.078334 8.066063 0.995779 2.402395 3.706728 4.510817 5.071467 3.280410 5.155366 6.146091 6.021757 6.950456 6.890060 1.973678 6.714143 5.368971 4.583386 3.535852 4.756965 6.338646 7.741513 3.362692 4.715886 8.657311 0.000000 0.7715308 0.2561498 0.2158783 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6645 LenP2D= 22151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.63D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -965.556255518872 -965.564692991819 -0.008437472947 -965.823355299311 -0.258662307492 -965.757848979689 0.065506319622 -965.896523934658 -0.138674954969 -965.904006803515 -0.007482868858 -965.904386885839 -0.000380082324 -965.904522959777 -0.000136073938 -965.904528134975 -0.000005175198 -965.904541436280 -0.000013301305 -965.904541604219 -0.000000167939 -965.904541619495 -0.000000015276 -965.904541719781 -0.000000100285 -965.904541733552 -0.000000013771 -965.904541734544 -0.000000000992 -965.904541734581 -0.000000000037 -965.904541734613 -0.000000000032 -965.904541735 17 9.628311582197e+02 -4.806691728920e+03 1.611060973533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33083048e+00 2.33033963e+00 -8.21465324e-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 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005906412 -0.026712712 0.071138025 -0.033832846 -0.045025271 -0.051837536 0.058870391 0.014941221 -0.015337681 0.025458779 0.024096690 -0.010109435 -0.017055396 0.001776898 -0.024006534 0.034065347 -0.041464286 0.043969084 0.005215509 -0.002619929 -0.005597208 -0.007182745 -0.003654413 0.012076287 -0.005760827 -0.000133918 0.006501276 -0.004459628 0.001208573 0.006752706 0.000426794 -0.011845131 0.002149435 -0.001245600 0.005478525 -0.000666042 -0.004350626 0.004448102 -0.000571653 -0.003040356 -0.002602404 0.000759497 0.000617149 -0.001341675 -0.000268578 -0.021148196 0.036135886 -0.032308279 -0.013994068 0.032910730 -0.001207995 -0.000050391 0.000960759 -0.005307213 -0.000874781 0.001912668 -0.007371530 -0.000836812 -0.003440597 0.005073160 0.001183646 0.003646198 0.000075822 -0.002650996 0.002106439 0.000880013 0.003578334 0.006110887 -0.001743209 -0.006014249 -0.007140280 -0.005888263 -0.000873611 0.011043962 0.008340518 -0.002022800 -0.001833954 0.000742623 0.001884391 0.001037032 0.003762709 0.071138025 0.018554151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -965.937486374161 -965.939002232482 -0.001515858321 -965.938973794450 0.000028438032 -965.939016438623 -0.000042644173 -965.939016255144 0.000000183479 -965.939010522757 0.000005732387 -965.939009839576 0.000000683181 -965.939010857787 -0.000001018211 -965.939010884859 -0.000000027072 -965.939010900122 -0.000000015263 -965.939010900563 -0.000000000442 -965.939010900636 -0.000000000072 -965.939010900629 0.000000000006 -965.939010901 13 9.616492375555e+02 -4.755301433291e+03 1.586151359368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -24.291365 -24.284835 -24.284333 -18.823663 -18.813035 -18.781579 -13.993285 -10.141228 -10.048596 -9.996702 -9.964912 -9.943426 -9.931940 -9.931555 -9.930560 -9.925782 -9.917844 -1.172024 -1.096746 -1.091574 -1.029968 -0.995231 -0.950836 -0.828937 -0.805718 -0.737245 -0.717011 -0.675793 -0.635638 -0.629952 -0.587470 -0.563217 -0.538712 -0.519343 -0.501819 -0.499256 -0.487345 -0.473261 -0.453472 -0.449675 -0.439075 -0.421943 -0.413576 -0.405570 -0.388145 -0.381949 -0.373444 -0.372063 -0.365613 -0.356835 -0.351955 -0.344754 -0.342167 -0.339677 -0.334999 -0.326191 -0.322562 -0.309100 -0.303771 -0.289741 -0.253774 -0.249891 -0.216226 -0.195929 -0.073316 -0.066211 -0.049007 0.013839 0.025295 0.042903 0.044612 0.057701 0.067609 0.076034 0.098091 0.107612 0.114523 0.125486 0.127816 0.129930 0.143962 0.149862 0.164295 0.178883 0.183332 0.193656 0.200523 0.215637 0.223942 0.231475 0.236712 0.253711 0.259958 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13102 0.86124 1.03034 0.91090 1.36066 1.18242 1.36839 0.47025 0.37033 0.48151 1.13104 0.86123 1.03106 0.91416 1.35948 1.39119 1.15574 0.46644 0.49000 0.36128 1.13104 0.86123 1.03108 0.91397 1.21240 1.40720 1.28733 0.38310 0.49729 0.43615 1.13230 0.85943 0.94969 0.89705 1.06759 1.12030 1.26971 0.31808 0.31494 0.47665 1.13236 0.85938 0.95309 0.89237 1.21502 1.10056 1.12998 0.45825 0.31583 0.37038 1.13254 0.85915 0.97737 0.85852 1.05603 1.16978 1.14979 0.33046 0.30925 0.38345 1.15927 0.83122 0.82690 0.79083 0.89713 1.08226 1.10474 0.17606 0.37154 0.37929 1.17424 0.81414 0.72084 0.70490 0.85867 0.94272 0.88191 0.09702 0.25948 0.14841 1.17436 0.81400 0.75128 0.39591 0.89582 0.90117 0.79489 -0.13604 -0.26312 0.15566 1.17438 0.81409 0.73589 0.57527 0.81048 0.86537 0.91240 -0.00655 0.13291 0.12353 1.17439 0.81387 0.75239 0.61295 0.89608 0.95493 0.75989 0.09921 0.21701 0.22522 1.17422 0.81399 0.74791 0.41478 0.91143 0.86908 0.86943 -0.08479 -0.08956 0.21658 1.17441 0.81401 0.75424 0.55960 0.91179 0.92271 0.76996 0.13511 0.13352 0.21806 1.17444 0.81388 0.77400 0.33898 0.77593 0.94612 0.80854 0.02701 -0.02171 0.15965 1.17431 0.81413 0.74480 0.52784 0.90758 0.90723 0.82460 0.08374 0.12146 0.26287 1.17472 0.81391 0.81635 0.22471 0.74082 0.91665 0.75078 0.13399 0.11036 0.09443 1.17489 0.81370 0.81241 0.36625 0.77595 0.81096 0.69295 0.09837 0.10452 0.07798 0.51274 0.28520 0.50834 0.22978 0.51198 0.24514 0.50686 0.18636 0.51551 0.24814 0.51247 0.26218 0.49606 0.20205 0.50039 0.22011 0.48217 0.15255 0.47089 0.14647 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 F F F O O O N C C C C C C C C C C H H H H H H H H H H -0.167065 -0.161614 -0.160804 -0.405747 -0.427226 -0.226351 -0.619234 -0.602330 0.516065 -0.137760 -0.505936 0.156930 -0.393414 0.203153 -0.368568 0.223280 0.272014 0.202067 0.261871 0.242885 0.306775 0.236352 0.225345 0.301883 0.279502 0.365285 0.382643 0.00000 -1.68108225e+00 2.31018148e+00 -8.05569023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2729 5.8719 -2.0476 7.5451 -96.1066 -84.3274 -97.8853 8.9830 1.0083 1.9172 -3.3334 8.4457 -5.1122 8.9830 1.0083 1.9172 -66.0930 20.7116 -6.7543 2.2003 47.5851 -35.0145 -0.2033 -15.1520 -27.6699 -32.6725 -3984.1994 -1123.0173 -411.7942 33.0912 -52.3225 83.8826 -7.4737 -97.2315 -0.5793 -692.3304 -768.2571 -245.9234 32.4337 -30.2820 28.7055 0 -965.9390109 8.281E-9 1.142E-4 -2.4783369,6.2791499,-3.800813,6.6786467,0.7496306,1.4253732 C01 [X(C10H10F3N1O3)] -1.6810823 2.3101815 -0.805569 @ -0.000027558 -0.000108314 0.000060184 -0.000073745 -0.000007296 0.000244483 0.000267474 0.000078366 0.000248150 0.000083717 0.000039036 -0.000037004 0.000007753 -0.000049377 0.000021919 0.000079370 -0.000067446 0.000092261 0.000171031 0.000023694 -0.000092607 0.000088579 -0.000033992 -0.000024092 -0.000012625 -0.000080762 0.000075124 -0.000446967 -0.000028916 0.000134038 -0.000033984 -0.000031748 -0.000025379 0.000015502 0.000194849 0.000056210 -0.000032503 0.000060379 -0.000009646 -0.000049244 0.000012084 0.000010936 -0.000034109 -0.000042942 0.000012769 -0.000063848 0.000076430 -0.000182673 -0.000100686 -0.000136688 -0.000609551 -0.000025443 0.000021694 0.000004993 0.000013757 0.000038399 0.000022084 0.000054704 0.000029963 -0.000035438 0.000030052 0.000035219 0.000014497 -0.000025060 -0.000011584 0.000018231 0.000039205 0.000029768 0.000000109 0.000060940 0.000013447 0.000030098 0.000045027 -0.000034880 -0.000028229 -0.000021288 -0.000038940 0.000024338 -0.000010051 0.000019557 -0.000025807 239.10710959999983 AuxInfo=1/0/N:13,15,11,8,9,12,10,14,16,17,1,2,3,7,4,5,6/E:(11,12,13)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,17.1/rA:27FFFOOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s9;s11;s9;s4s12;s13s14;s5s6s10;s1s2s3s12;s8;s8;s10;s11;s13;s15;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000250401 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.10710959999983 0 1 AuxInfo=1/0/N:13,15,11,8,9,12,10,14,16,17,1,2,3,7,4,5,6/E:(11,12,13)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,17.1/rA:27FFFOOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s9;s11;s9;s4s12;s13s14;s5s6s10;s1s2s3s12;s8;s8;s10;s11;s13;s15;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14066.inp" -scrdir="/scratch/" chk=000250401-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 000250401 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000645 0.000119 0.010605 0.004755 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.113000e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.5618374534 190 448 190 64 64 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 27 27 27 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 0 239.10710959999983 AuxInfo=1/0/N:13,15,11,8,9,12,10,14,16,17,1,2,3,7,4,5,6/E:(11,12,13)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,17.1/rA:27FFFOOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s9;s11;s9;s4s12;s13s14;s5s6s10;s1s2s3s12;s8;s8;s10;s11;s13;s15;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263314 0.000000 2.261583 2.267436 0.000000 4.229767 2.926396 2.917955 0.000000 6.272636 6.878628 7.940145 7.696586 0.000000 4.278298 5.448505 6.119556 6.578965 2.320442 0.000000 7.057012 7.954689 8.323610 7.953617 2.833752 3.390322 0.000000 5.084615 6.011843 6.011917 5.770197 3.775913 2.902762 2.484204 0.000000 4.163122 4.737035 4.734587 4.248085 4.436992 3.345435 3.842623 1.522131 0.000000 5.779083 6.510736 6.987683 6.549518 2.404734 2.502221 1.478222 1.552124 2.574630 0.000000 2.749057 3.529052 3.530952 3.705468 4.765937 3.156731 4.802523 2.562123 1.415491 3.464887 0.000000 2.422851 2.441173 2.440733 2.410748 5.828168 4.330013 6.104492 3.865676 2.466447 4.705934 1.412243 0.000000 5.026371 5.058437 5.051895 3.739927 5.300549 4.620275 4.573175 2.553860 1.417771 3.393361 2.429155 2.819068 0.000000 3.745289 3.058837 3.053716 1.395923 6.507333 5.380556 6.581306 4.375161 2.853074 5.195386 2.449352 1.421623 2.444024 0.000000 4.871349 4.382438 4.375575 2.466499 6.271437 5.494345 5.919880 3.856986 2.464822 4.648502 2.817223 2.450283 1.408991 1.413765 0.000000 5.208402 6.061380 6.820430 6.778882 1.403332 1.246524 2.410456 2.546342 3.233440 1.533812 3.528559 4.728087 4.302568 5.514486 5.331020 0.000000 1.417448 1.420513 1.418736 2.824765 6.602586 4.882047 7.241538 5.088336 3.838096 5.855595 2.527750 1.502495 4.321539 2.534541 3.828167 5.557247 0.000000 6.002037 6.869548 6.677158 6.227115 4.544227 3.950124 2.581251 1.107652 2.157001 2.154543 3.399919 4.579450 2.691444 4.849842 4.073947 3.459762 5.894020 0.000000 4.832777 6.152961 5.971118 6.252468 4.006142 2.637719 2.793285 1.103320 2.179784 2.165030 2.722333 4.113203 3.425894 4.890029 4.610796 2.667382 5.110866 1.780882 0.000000 6.073421 6.410085 7.087935 6.202933 2.608135 3.190848 2.181762 2.183191 2.681787 1.117281 3.669444 4.684118 3.072602 4.913801 4.223451 2.143824 5.924592 2.614510 3.071307 0.000000 2.352017 3.746007 3.762571 4.576814 4.521837 2.519419 4.763625 2.764511 2.170920 3.540787 1.093496 2.168169 3.421935 3.437207 3.910601 3.236881 2.725891 3.733245 2.521373 4.000357 0.000000 6.093797 6.126646 6.114046 4.626787 5.504031 5.175771 4.356496 2.756743 2.179178 3.432692 3.426871 3.915843 1.096882 3.431840 2.165346 4.632031 5.418293 2.497633 3.752234 2.996453 4.333752 0.000000 5.860075 5.115353 5.104239 2.723660 7.079155 6.508950 6.632301 4.731798 3.456460 5.443925 3.914438 3.445190 2.178627 2.178204 1.097229 6.240205 4.710328 4.777415 5.560988 4.882205 5.007828 2.494044 0.000000 7.680386 8.484338 9.059891 8.620183 2.518135 3.730096 1.024045 3.410169 4.658544 2.115444 5.549213 6.809064 5.335313 7.280379 6.629635 2.638092 7.897617 3.568651 3.717936 2.546126 5.471442 5.095402 7.304778 0.000000 7.617043 8.487984 8.677143 8.162440 3.814918 4.268240 1.023606 2.672034 4.043980 2.113899 5.185729 6.455323 4.565175 6.784689 5.959982 3.341434 7.695894 2.321500 3.075293 2.615614 5.277161 4.140196 6.568704 1.712348 0.000000 5.211034 3.840902 3.831571 0.989201 8.217994 7.289350 8.341895 6.226631 4.724871 6.978185 4.429702 3.254972 3.934725 1.983889 2.536601 7.357350 3.811224 6.553659 6.820816 6.517720 5.384286 4.648079 2.368597 8.997258 8.465305 0.000000 6.236081 6.887362 8.078334 8.066062 0.995779 2.402395 3.706727 4.510817 5.071466 3.280409 5.155365 6.146090 6.021757 6.950456 6.890060 1.973677 6.714143 5.368971 4.583386 3.535851 4.756965 6.338645 7.741513 3.362692 4.715885 8.657311 0.000000 C10H10F3NO3 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 0 239.10710959999983 AuxInfo=1/0/N:13,15,11,8,9,12,10,14,16,17,1,2,3,7,4,5,6/E:(11,12,13)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,17.1/rA:27FFFOOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s9;s11;s9;s4s12;s13s14;s5s6s10;s1s2s3s12;s8;s8;s10;s11;s13;s15;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7715308 0.2561498 0.2158783 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= 7503 NPrTT= 39168 LenC2= 6645 LenP2D= 22151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.63D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -965.581069605172 -965.530870774097 0.050198831074 -965.826400343451 -0.295529569354 -965.768224235560 0.058176107891 -965.921164677107 -0.152940441547 -965.937802400344 -0.016637723236 -965.938776632158 -0.000974231814 -965.938994565320 -0.000217933162 -965.939010796163 -0.000016230843 -965.938978489104 0.000032307059 -965.938978035771 0.000000453333 -965.938978780107 -0.000000744336 -965.938978831081 -0.000000050974 -965.938978868264 -0.000000037183 -965.938978871647 -0.000000003382 -965.938978871864 -0.000000000217 -965.938978871852 0.000000000012 -965.938978871847 0.000000000005 -965.938978872 18 9.616493355778e+02 -4.755301760118e+03 1.586151608215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121580. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.60D-15 1.19D-09 XBig12= 2.69D+02 9.92D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.60D-15 1.19D-09 XBig12= 1.02D+02 1.68D+00. 81 vectors produced by pass 2 Test12= 9.60D-15 1.19D-09 XBig12= 3.36D-01 9.64D-02. 81 vectors produced by pass 3 Test12= 9.60D-15 1.19D-09 XBig12= 2.69D-04 2.37D-03. 69 vectors produced by pass 4 Test12= 9.60D-15 1.19D-09 XBig12= 4.82D-08 1.61D-05. 12 vectors produced by pass 5 Test12= 9.60D-15 1.19D-09 XBig12= 5.78D-12 3.03D-07. 3 vectors produced by pass 6 Test12= 9.60D-15 1.19D-09 XBig12= 1.72D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.902 1.068 126.916 -11.130 6.088 85.998 279.798 15.219 242.111 -24.847 30.562 155.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1463.400S 2018-02-10T14:30:49.000+01:00 -24.29136 -24.28484 -24.28433 -18.82366 -18.81303 -18.78158 -13.99329 -10.14122 -10.04860 -9.99670 -9.96491 -9.94342 -9.93193 -9.93155 -9.93055 -9.92577 -9.91784 -1.17202 -1.09674 -1.09157 -1.02997 -0.99523 -0.95084 -0.82894 -0.80571 -0.73724 -0.71701 -0.67579 -0.63564 -0.62995 -0.58747 -0.56321 -0.53871 -0.51934 -0.50182 -0.49925 -0.48734 -0.47326 -0.45347 -0.44968 -0.43907 -0.42194 -0.41357 -0.40557 -0.38814 -0.38195 -0.37344 -0.37206 -0.36561 -0.35683 -0.35195 -0.34475 -0.34216 -0.33968 -0.33500 -0.32619 -0.32256 -0.30910 -0.30377 -0.28974 -0.25377 -0.24989 -0.21622 -0.19593 -0.07331 -0.06621 -0.04900 0.01384 0.02529 0.04291 0.04461 0.05770 0.06761 0.07604 0.09809 0.10761 0.11452 0.12548 0.12782 0.12993 0.14396 0.14986 0.16430 0.17888 0.18333 0.19366 0.20053 0.21566 0.22395 0.23148 0.23672 0.25372 0.25995 0.28056 0.29102 0.29869 0.30345 0.32185 0.33003 0.33584 0.33913 0.35772 0.36101 0.36196 0.36448 0.38295 0.38951 0.39132 0.40219 0.40701 0.43099 0.43345 0.45557 0.46323 0.46809 0.47748 0.48643 0.50166 0.52658 0.53560 0.53900 0.56306 0.59678 0.60452 0.63280 0.63727 0.66334 0.67235 0.68647 0.69589 0.70562 0.72215 0.75497 0.76353 0.76985 0.78759 0.78816 0.79513 0.82201 0.86094 0.87086 0.88410 0.89761 0.93522 0.93755 0.94325 0.95906 0.97070 0.97838 0.98333 1.00780 1.01783 1.05151 1.08544 1.10198 1.11499 1.11816 1.12624 1.14856 1.15121 1.18984 1.20862 1.24876 1.32268 1.34965 1.43199 1.46867 1.58259 1.70522 1.71230 1.80085 1.89678 2.23385 22.23544 22.37700 22.42105 22.52857 22.55985 22.59499 22.64868 22.66401 22.69213 22.77623 31.46164 41.44357 41.50300 41.52404 52.92092 52.95717 53.08610 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 F F F O O O N C C C C C C C C C C H H H H H H H H H H -0.167086 -0.161633 -0.160819 -0.405768 -0.427218 -0.226362 -0.619222 -0.602318 0.516117 -0.137829 -0.505959 0.156938 -0.393413 0.203174 -0.368578 0.223311 0.272088 0.202064 0.261856 0.242894 0.306760 0.236334 0.225352 0.301887 0.279505 0.365284 0.382641 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 F F F O O O N C C C C C C C C C C -0.167086 -0.161633 -0.160819 -0.040484 -0.044577 -0.226362 -0.037830 -0.138398 0.516117 0.105064 -0.199198 0.156938 -0.157079 0.203174 -0.143226 0.223311 0.272088 0.00000 1.70186839e+00 2.30835114e+00 7.66343717e-01 1.60902326e+02 1.06759176e+00 1.26915740e+02 -1.11300794e+01 6.08798024e+00 8.59976087e+01 -5.3759 -4.3976 -0.0003 -0.0001 0.0007 6.3630 17.1613 32.0018 43.5804 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 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 16.8693 31.9572 43.5654 62.6816 78.8805 109.0986 147.8061 165.6241 208.2551 243.6622 252.2836 290.7238 298.9159 307.7632 333.0263 346.1287 349.1250 355.2356 429.4325 435.6730 472.9019 507.3988 522.7785 536.9726 551.8867 565.5006 619.9261 629.4652 633.5408 697.6749 712.4434 738.0616 769.8444 790.5963 811.9432 875.4410 925.8339 943.8086 950.3934 990.9103 997.7613 999.1248 1034.4239 1048.0003 1094.2888 1108.1640 1159.9345 1168.7668 1200.9489 1210.6824 1257.9202 1261.9976 1274.8673 1286.4493 1306.9067 1334.3218 1382.2905 1395.8076 1427.8723 1460.3531 1503.5164 1606.1832 1625.6405 1627.5715 1676.3410 2882.2437 2995.5207 3075.4217 3116.1561 3138.9416 3176.3657 3469.9983 3512.6739 3583.1378 3604.0694 6.6270 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