Gaussian 09 GINC-KIMIK2034 CBGUSER 000267662 EM64L-G09RevD.01 2-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 295.11262239999985 0 1 AuxInfo=1/0/N:20,18,19,15,16,17,14,12,10,11,13,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(12,13)(14,15)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,20.1/rA:28FFFFFFFO1NCCC3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;s1s2;s3s4s10;s8s9s10;s5s6s7s11;s9;s14;s14;;s15s17;s16s17;s17;s9;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15218.inp" -scrdir="/scratch/" chk=000267662.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 000267662 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 19 19 19 19 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 9 9 9 10 10 11 14 14 15 15 16 16 17 17 17 18 19 20 20 20 10 10 11 11 13 13 13 12 12 14 21 11 12 13 15 16 18 22 19 23 18 19 20 24 25 26 27 28 1.3525 1.3484 1.3537 1.3505 1.338 1.3354 1.338 1.2085 1.3858 1.4429 1.0239 1.5613 1.5695 1.5654 1.4093 1.4029 1.3931 1.0882 1.3955 1.0955 1.4057 1.4032 1.493 1.0897 1.0904 1.1008 1.0983 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 1 1 1 2 2 11 3 3 3 4 4 10 8 8 9 5 5 5 6 6 7 9 9 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 26 26 27 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 21 21 2 11 12 11 12 12 4 10 13 10 13 13 9 10 10 6 7 11 7 11 11 15 16 16 18 22 22 19 23 23 19 20 20 17 24 24 17 25 25 26 27 28 27 28 28 124.609 120.239 115.1025 102.1784 109.8904 111.7842 109.9918 106.4736 115.6078 102.1247 109.5356 108.9009 110.6984 109.2005 115.5259 126.8055 117.8075 115.3841 105.265 104.7788 113.2338 104.9343 114.0847 113.6167 116.8646 122.6377 120.4968 119.426 120.999 119.5749 119.297 120.9206 119.7825 119.1863 120.3457 120.4637 120.684 119.4425 119.8734 120.9097 119.1271 119.9632 110.7367 112.4555 112.3211 107.151 107.0605 106.7993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 21 21 12 12 21 21 1 1 1 2 2 2 12 12 12 1 1 2 2 11 11 3 3 3 4 4 4 10 10 10 9 9 16 16 9 9 15 15 14 14 22 22 14 14 23 23 19 19 20 20 18 18 20 20 18 18 18 19 19 19 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 8 10 8 10 15 16 15 16 3 4 13 3 4 13 3 4 13 8 9 8 9 8 9 5 6 7 5 6 7 5 6 7 18 22 18 22 19 23 19 23 17 24 17 24 17 25 17 25 15 24 15 24 16 25 16 25 26 27 28 26 27 28 0.5526 179.914 177.867 -2.7716 177.7996 -2.541 0.3617 -179.9789 -61.0832 50.7749 175.5268 -172.8207 -60.9625 63.7893 66.5824 178.4406 -56.8076 -132.0337 48.5444 -21.2349 159.3432 101.2507 -78.1713 -62.3062 177.3134 57.0792 -173.0583 66.5613 -53.6729 61.4173 -58.963 -179.1973 179.5676 -0.3946 -0.0995 179.9383 -179.5577 0.4805 0.0897 -179.8722 -0.0029 179.9594 179.9599 -0.0779 0.0225 -179.9485 179.9848 0.0138 0.1128 -179.8493 179.3589 -0.6032 -0.123 179.8478 -179.3681 0.6027 -90.255 29.5907 150.1048 88.9814 -151.1729 -30.6588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 9316 NPrTT= 49272 LenC2= 7833 LenP2D= 25402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.29D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00247 0.00474 0.00855 0.01117 0.01483 0.01547 0.01751 0.01885 0.02010 0.02059 0.02073 0.02093 0.02097 0.02111 0.02123 0.03483 0.04670 0.05719 0.07157 0.07221 0.07275 0.08029 0.08684 0.09045 0.14156 0.15292 0.15762 0.15902 0.15992 0.16000 0.16000 0.16000 0.16008 0.16035 0.18642 0.19641 0.20356 0.20567 0.22000 0.22790 0.23043 0.23995 0.24295 0.24995 0.25026 0.25083 0.25639 0.26423 0.26858 0.30770 0.32690 0.33279 0.33458 0.33614 0.33831 0.33890 0.34767 0.34848 0.35020 0.35188 0.36888 0.40251 0.41326 0.42731 0.43585 0.44164 0.44646 0.45458 0.46007 0.46926 0.50487 0.52704 0.55140 0.56522 0.57800 0.58990 0.96869 RFO step: Lambda=-1.33373815D-07. 1 2 0.00067018 0.00000030 0.00000022 0.00000009 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 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 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 2.72809 2.66588 2.68887 2.66913 2.64317 2.63690 2.65267 2.38389 2.59457 2.69998 1.93755 2.96628 2.94924 2.96752 2.68088 2.68059 2.65985 2.07427 2.66456 2.06260 2.68267 2.68042 2.86792 2.07139 2.07194 2.09285 2.08635 2.08615 2.22834 2.03082 2.02382 1.86097 1.83099 1.93196 1.89634 1.91208 2.02357 1.88243 1.87135 1.87052 1.89089 1.87469 2.06709 2.23996 2.06773 1.97549 1.90598 1.87938 1.93744 1.88646 1.94985 1.90269 2.04451 2.14772 2.09092 2.09605 2.09700 2.09011 2.07833 2.09527 2.10958 2.05502 2.11290 2.11512 2.11481 2.08158 2.08680 2.13123 2.07095 2.08101 1.93745 1.94759 1.94624 1.87195 1.87116 1.88590 -0.02153 3.11641 3.09695 -0.04830 3.14019 -0.01010 0.02163 -3.12866 -1.02622 1.00121 3.14008 -3.01111 -0.98368 1.15519 1.11046 3.13788 -1.00643 -2.86877 0.27608 -0.82141 2.32344 1.33201 -1.80632 -0.86269 -2.99473 1.20473 -2.88158 1.26957 -0.81416 1.25462 -0.87742 -2.96115 3.13223 -0.00203 -0.00095 -3.13522 -3.13084 0.00849 0.00183 3.14116 0.00239 -3.13705 3.13668 -0.00275 -0.00423 3.13758 3.13965 -0.00173 -0.00457 3.13486 3.11856 -0.02520 0.00554 -3.13628 -3.11756 0.02381 -1.57337 0.51373 2.62461 1.54912 -2.64697 -0.53609 -0.00011 0.00003 0.00005 0.00005 -0.00008 -0.00002 0.00011 -0.00010 0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00010 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00003 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00015 0.00012 0.00003 0.00005 0.00020 0.00001 0.00005 -0.00001 0.00001 -0.00013 0.00004 -0.00032 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00004 -0.00006 0.00003 0.00008 -0.00002 -0.00020 -0.00016 0.00026 -0.00002 0.00006 0.00002 0.00004 -0.00004 -0.00006 -0.00010 0.00007 0.00002 -0.00012 -0.00002 0.00013 -0.00001 -0.00006 0.00008 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00007 -0.00012 -0.00002 -0.00022 0.00018 0.00020 0.00027 0.00029 -0.00023 -0.00020 -0.00026 -0.00022 -0.00019 -0.00025 -0.00003 -0.00001 -0.00007 0.00032 0.00049 0.00024 0.00042 0.00004 0.00021 -0.00074 -0.00064 -0.00065 -0.00071 -0.00061 -0.00062 -0.00069 -0.00059 -0.00060 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00005 0.00005 0.00007 -0.00003 0.00000 -0.00003 0.00000 -0.00007 0.00000 -0.00009 -0.00001 0.00001 -0.00002 -0.00005 -0.00007 0.00004 -0.00004 0.00009 0.00002 0.00012 0.00011 0.00012 0.00006 0.00005 0.00006 -0.00029 0.00014 -0.00002 0.00006 -0.00026 -0.00004 0.00022 -0.00006 -0.00002 0.00000 -0.00001 -0.00007 -0.00004 -0.00013 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00010 0.00008 0.00001 -0.00005 0.00001 0.00003 0.00005 -0.00010 0.00006 -0.00012 -0.00003 -0.00005 -0.00008 0.00007 0.00018 -0.00006 -0.00002 0.00008 0.00015 -0.00012 0.00018 -0.00006 0.00002 -0.00019 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00021 -0.00002 0.00003 -0.00019 -0.00002 0.00013 0.00015 0.00030 0.00093 0.00074 0.00090 0.00096 0.00077 0.00093 0.00101 0.00082 0.00098 -0.00133 -0.00113 -0.00144 -0.00124 -0.00141 -0.00121 0.00044 0.00009 0.00028 0.00056 0.00022 0.00041 0.00048 0.00014 0.00033 0.00020 0.00012 0.00006 -0.00002 -0.00024 -0.00029 -0.00009 -0.00014 -0.00004 -0.00007 0.00004 0.00001 0.00010 -0.00006 0.00014 -0.00002 0.00004 0.00008 0.00007 0.00011 -0.00007 0.00009 -0.00010 0.00006 0.00029 0.00029 0.00029 0.00032 0.00032 0.00032 -0.00031 0.00015 0.00012 0.00018 -0.00023 0.00001 0.00042 -0.00005 0.00002 -0.00001 0.00000 -0.00021 0.00000 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00012 -0.00005 -0.00002 0.00010 0.00001 -0.00015 -0.00026 0.00032 -0.00014 0.00003 -0.00004 -0.00004 0.00003 0.00013 -0.00016 0.00005 0.00010 0.00004 -0.00014 0.00031 -0.00007 -0.00004 -0.00011 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00004 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00006 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00028 -0.00014 0.00001 -0.00041 0.00016 0.00033 0.00042 0.00059 0.00070 0.00054 0.00064 0.00074 0.00058 0.00068 0.00098 0.00082 0.00092 -0.00101 -0.00064 -0.00119 -0.00082 -0.00137 -0.00100 -0.00031 -0.00055 -0.00037 -0.00015 -0.00039 -0.00021 -0.00021 -0.00045 -0.00027 0.00022 0.00014 0.00006 -0.00002 -0.00021 -0.00024 -0.00004 -0.00007 -0.00006 -0.00007 0.00001 0.00001 0.00003 -0.00006 0.00006 -0.00003 0.00005 0.00006 0.00003 0.00003 -0.00004 0.00005 -0.00001 0.00008 0.00041 0.00039 0.00041 0.00038 0.00036 0.00038 2.72778 2.66603 2.68900 2.66931 2.64294 2.63691 2.65309 2.38384 2.59459 2.69998 1.93755 2.96608 2.94924 2.96707 2.68087 2.68060 2.65983 2.07427 2.66454 2.06261 2.68265 2.68041 2.86791 2.07139 2.07193 2.09284 2.08634 2.08613 2.22827 2.03094 2.02377 1.86095 1.83108 1.93196 1.89619 1.91181 2.02389 1.88229 1.87138 1.87048 1.89085 1.87472 2.06722 2.23980 2.06778 1.97560 1.90602 1.87924 1.93775 1.88639 1.94981 1.90258 2.04450 2.14773 2.09092 2.09604 2.09701 2.09011 2.07835 2.09522 2.10962 2.05505 2.11286 2.11512 2.11480 2.08158 2.08680 2.13119 2.07096 2.08103 1.93739 1.94761 1.94627 1.87196 1.87117 1.88589 -0.02125 3.11627 3.09696 -0.04870 3.14035 -0.00977 0.02206 -3.12807 -1.02552 1.00174 3.14071 -3.01036 -0.98310 1.15587 1.11144 3.13870 -1.00552 -2.86978 0.27544 -0.82261 2.32262 1.33064 -1.80732 -0.86300 -2.99528 1.20436 -2.88173 1.26917 -0.81437 1.25441 -0.87787 -2.96142 3.13245 -0.00189 -0.00089 -3.13524 -3.13105 0.00825 0.00179 3.14109 0.00232 -3.13712 3.13670 -0.00275 -0.00420 3.13752 3.13970 -0.00176 -0.00452 3.13492 3.11858 -0.02517 0.00550 -3.13622 -3.11757 0.02389 -1.57296 0.51412 2.62502 1.54950 -2.64661 -0.53571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000024 0.003530 0.000670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.496491e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 11 14 14 15 15 16 16 17 17 17 18 19 20 20 20 10 10 11 11 13 13 13 12 12 14 21 11 12 13 15 16 18 22 19 23 18 19 20 24 25 26 27 28 1.4436 1.4107 1.4229 1.4124 1.3987 1.3954 1.4037 1.2615 1.373 1.4288 1.0253 1.5697 1.5607 1.5703 1.4187 1.4185 1.4075 1.0977 1.41 1.0915 1.4196 1.4184 1.5176 1.0961 1.0964 1.1075 1.104 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 12 12 14 1 1 1 2 2 11 3 3 3 4 4 10 8 8 9 5 5 5 6 6 7 9 9 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 26 26 27 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 21 21 2 11 12 11 12 12 4 10 13 10 13 13 9 10 10 6 7 11 7 11 11 15 16 16 18 22 22 19 23 23 19 20 20 17 24 24 17 25 25 26 27 28 27 28 28 127.6744 116.3573 115.9562 106.6256 104.9078 110.693 108.6523 109.5538 115.9422 107.8553 107.2203 107.1729 108.3401 107.4118 118.4356 128.3402 118.472 113.1875 109.2048 107.6806 111.0069 108.0862 111.718 109.0163 117.1416 123.0554 119.8011 120.095 120.149 119.7546 119.0795 120.0502 120.8702 117.7438 121.0602 121.1873 121.1695 119.2656 119.5647 122.1103 118.6565 119.2332 111.0078 111.5886 111.5113 107.2546 107.2096 108.0542 -DE/DX = 0.0|-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 = 0.0|-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 14 14 21 21 12 12 21 21 1 1 1 2 2 2 12 12 12 1 1 2 2 11 11 3 3 3 4 4 4 10 10 10 9 9 16 16 9 9 15 15 14 14 22 22 14 14 23 23 19 19 20 20 18 18 20 20 18 18 18 19 19 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 8 10 8 10 15 16 15 16 3 4 13 3 4 13 3 4 13 8 9 8 9 8 9 5 6 7 5 6 7 5 6 7 18 22 18 22 19 23 19 23 17 24 17 24 17 25 17 25 15 24 15 24 16 25 16 25 26 27 28 26 27 -1.2336 178.557 177.4422 -2.7673 179.9199 -0.5787 1.2396 -179.2591 -58.7979 57.365 179.9131 -172.5238 -56.3609 66.1873 63.6246 179.7874 -57.6644 -164.3685 15.8184 -47.0635 133.1234 76.3185 -103.4946 -49.4285 -171.5854 69.0258 -165.1023 72.7407 -46.648 71.8846 -50.2724 -169.6612 179.4638 -0.1164 -0.0546 -179.6348 -179.3838 0.4864 0.1048 179.9751 0.1368 -179.7395 179.7187 -0.1576 -0.2424 179.7701 179.8884 -0.099 -0.2617 179.6142 178.6801 -1.4439 0.3173 -179.6953 -178.6232 1.3642 -90.1473 29.4345 150.3792 88.758 -151.6602 -DE/DX = 0.0|-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|-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 0 295.11262239999985 AuxInfo=1/0/N:20,18,19,15,16,17,14,12,10,11,13,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(12,13)(14,15)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,20.1/rA:28FFFFFFFO1NCCC3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;s1s2;s3s4s10;s8s9s10;s5s6s7s11;s9;s14;s14;;s15s17;s16s17;s17;s9;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.101623 0.000000 2.792353 3.544953 0.000000 2.724950 2.809955 2.103467 0.000000 4.329451 3.625794 2.845655 3.562233 0.000000 4.281991 2.865145 3.569666 2.898508 2.124680 0.000000 4.818861 4.263846 2.808522 2.785138 2.119867 2.120031 0.000000 3.385549 2.562492 4.055114 4.546990 3.056084 3.631545 4.811492 0.000000 2.857905 3.570826 3.131515 4.471415 3.583371 4.788515 5.070970 2.321098 0.000000 1.352482 1.348396 2.384060 2.398360 3.080532 3.073397 3.825997 2.386103 2.499694 0.000000 2.388235 2.386482 1.353734 1.350540 2.427544 2.437157 2.432873 3.405502 3.298998 1.561289 0.000000 2.422413 2.341318 3.073137 3.815253 2.949154 3.687163 4.457556 1.208503 1.385776 1.569502 2.649372 0.000000 3.803052 3.048407 2.378203 2.380098 1.337974 1.335389 1.338028 3.512442 4.012154 2.644676 1.565365 3.209676 0.000000 4.247317 4.819230 4.367808 5.867561 4.358190 5.846598 6.101158 2.937558 1.442858 3.882289 4.635813 2.504698 5.098093 0.000000 5.017860 5.982363 4.943571 6.671479 5.396343 7.011704 6.961003 4.325499 2.430191 4.909755 5.519065 3.737083 6.108455 1.409330 0.000000 5.138594 5.201265 5.339625 6.654642 4.583420 6.035901 6.574002 2.827017 2.496650 4.545370 5.366082 2.987271 5.513331 1.402879 2.441519 0.000000 7.007626 7.485703 6.978979 8.623945 6.575716 8.284978 8.466648 5.241530 4.244472 6.658972 7.353370 5.190682 7.579602 2.802892 2.432134 2.434818 0.000000 6.371016 7.213074 6.256650 8.020364 6.411399 8.136800 8.094967 5.291562 3.713725 6.213340 6.827350 4.917846 7.272454 2.419946 1.393106 2.805714 1.405676 0.000000 6.466789 6.585995 6.572627 8.007801 5.750207 7.320629 7.768447 4.167593 3.757257 5.932853 6.706375 4.380270 6.785317 2.414871 2.800988 1.395535 1.403207 2.422530 0.000000 8.487749 8.939036 8.423470 10.104381 7.914807 9.667778 9.826293 6.626989 5.737263 8.145146 8.824887 6.660524 8.982731 4.295821 3.797929 3.801085 1.492975 2.515041 2.514401 0.000000 2.601703 3.870379 2.739448 4.234460 4.002278 5.146444 5.134365 3.212819 1.023874 2.629472 3.224972 2.097091 4.220256 2.093709 2.535661 3.373866 4.741560 3.925448 4.508458 6.207931 0.000000 4.800507 6.099121 4.633777 6.422765 5.649653 7.198429 6.942141 4.852599 2.645637 4.912373 5.400375 4.030885 6.186603 2.179482 1.088211 3.431922 3.413901 2.149749 3.889162 4.663771 2.304676 0.000000 5.023522 4.653712 5.360675 6.392021 4.183210 5.400542 6.235745 2.118821 2.757747 4.243838 5.119732 2.700329 5.096828 2.178891 3.439220 1.095488 3.423588 3.901169 2.160171 4.673700 3.761647 4.346070 0.000000 7.094118 8.121535 6.892839 8.737316 7.290836 9.056008 8.856372 6.325409 4.578734 7.057454 7.600490 5.860824 8.115663 3.406964 2.149548 3.895399 2.165461 1.089686 3.411719 2.724477 4.605207 2.465842 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 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2.653861 0.000000 3.864672 3.141382 2.410406 2.405913 1.398706 1.395386 1.403732 3.304008 4.363073 2.697663 1.570346 3.286996 0.000000 4.026808 4.800365 4.522022 6.000161 4.889146 6.033470 6.655022 3.032144 1.428770 3.842430 4.796058 2.514822 5.463950 0.000000 4.646676 5.873579 5.234723 6.838081 6.057479 7.284172 7.682037 4.425121 2.429675 4.840104 5.746835 3.743825 6.592759 1.418658 0.000000 5.099574 5.346253 5.336408 6.776584 4.964808 6.181559 7.011355 2.958113 2.502900 4.578918 5.466685 3.043367 5.775102 1.418509 2.454593 0.000000 6.832484 7.564866 7.110945 8.806234 7.154276 8.578090 9.149395 5.409593 4.280928 6.682837 7.549719 5.266711 8.017997 2.853675 2.462679 2.475133 0.000000 6.049672 7.163387 6.497701 8.198381 7.076532 8.445335 8.853856 5.424041 3.728753 6.175195 7.053305 4.953100 7.770680 2.448729 1.407530 2.829461 1.419608 0.000000 6.397995 6.740159 6.576095 8.145992 6.173771 7.523145 8.282746 4.319534 3.770443 5.971939 6.826858 4.448269 7.095041 2.438148 2.808874 1.410026 1.418416 2.429388 0.000000 8.337160 9.054048 8.564379 10.312538 8.511755 10.001627 10.558075 6.822748 5.798273 8.196924 9.043528 6.763932 9.451694 4.371136 3.855197 3.864882 1.517637 2.557662 2.558235 0.000000 2.108864 3.634258 3.211653 4.397754 4.590005 5.328231 5.724185 3.233454 1.025307 2.497186 3.484281 2.046051 4.650637 2.091648 2.547683 3.388871 4.787833 3.952122 4.529762 6.279116 0.000000 4.287709 5.883087 5.052765 6.592583 6.361277 7.486621 7.720707 4.928479 2.641483 4.795840 5.662652 4.012759 6.717575 2.186699 1.097657 3.450805 3.452341 2.172442 3.906499 4.729130 2.308652 0.000000 5.118227 4.908338 5.239126 6.479369 4.371914 5.451000 6.492591 2.248413 2.756029 4.315227 5.147413 2.765683 5.215122 2.180397 3.444392 1.091482 3.463028 3.920943 2.181474 4.738916 3.763898 4.354231 0.000000 6.700567 8.020659 7.192181 8.922992 8.009220 9.399730 9.689432 6.456665 4.594738 6.999501 7.850572 5.890005 8.663198 3.437438 2.165899 3.925552 2.179991 1.096135 3.427378 2.765409 4.631662 2.488142 5.017029 0.000000 7.259218 7.340595 7.322584 8.841453 6.545623 7.882316 8.745873 4.744350 4.658436 6.681324 7.489054 5.124199 7.562094 3.426361 3.905270 2.161734 2.175555 3.425632 1.096422 2.761091 5.498779 5.002897 2.495986 4.338180 0.000000 8.746558 9.385456 9.260844 10.866714 9.213907 10.532470 11.261970 7.253507 6.269587 8.646720 9.632883 7.217273 10.087020 4.867591 4.352277 4.353929 2.175970 3.092138 3.083025 1.107488 6.738962 5.185718 5.183084 3.208610 3.187300 0.000000 8.731270 9.676650 8.869903 10.726305 9.052006 10.644896 11.014330 7.556242 6.284471 8.719044 9.492421 7.364790 9.980901 4.893184 4.111107 4.625290 2.180630 2.722881 3.433081 1.104049 6.629342 4.809720 5.573717 2.520175 3.758491 1.780679 0.000000 8.912887 9.452581 8.907197 10.694726 8.546364 10.121218 10.676781 7.013202 6.302868 8.614391 9.367011 7.124036 9.599528 4.889365 4.609438 4.119144 2.179583 3.428331 2.728324 1.103940 6.895958 5.557576 4.822821 3.755689 2.525334 1.780076 1.786915 0.000000 0.7362526 0.1564111 0.1481067 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= 206 207 207 207 207 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 49272 LenC2= 7730 LenP2D= 24986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.83D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 206 206 206 206 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1251.07769328922 -1250.77183648254 0.305856806681 -1251.30075118327 -0.528914700725 -1251.28368542861 0.017065754660 -1251.43769697472 -0.154011546108 -1251.48814088198 -0.050443907264 -1251.48957193676 -0.001431054779 -1251.49013684053 -0.000564903766 -1251.49020562399 -0.000068783463 -1251.49020865929 -0.000003035300 -1251.49024134859 -0.000032689302 -1251.49024175936 -0.000000410773 -1251.49024167744 0.000000081926 -1251.49024184635 -0.000000168909 -1251.49024186837 -0.000000022020 -1251.49024186919 -0.000000000823 -1251.49024186924 -0.000000000050 -1251.49024186928 -0.000000000045 -1251.49024187 18 1.247754890534e+03 -6.390321461951e+03 2.172110119270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68522115e+00 -4.97183460e-01 9.74177486e-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 9 9 9 9 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.008084044 0.009812160 0.066248167 -0.033035123 0.026066537 -0.045337949 0.042501407 -0.037625212 0.030631711 -0.055883123 0.020805557 0.007685565 0.067801355 -0.012386233 -0.010913634 -0.031622294 0.049468936 -0.033921703 -0.037143588 -0.048949232 0.027785255 0.010483937 0.019315974 -0.069341456 0.003296763 0.002057514 -0.004040619 0.022108155 -0.027119964 -0.020037535 0.008655139 0.011009690 -0.029236339 -0.003126580 -0.024620722 0.065327939 0.001301522 0.012426348 0.012602710 -0.017730948 0.001080838 0.009582035 -0.003745806 0.000961119 0.001801480 -0.007556298 0.006101663 -0.014788113 0.006454480 -0.002781779 -0.001756029 0.002660367 -0.001771710 0.003866080 0.001189478 0.000046210 -0.001613477 0.012139795 -0.002275653 -0.002433085 -0.003624287 0.001027011 -0.000841757 -0.003555871 -0.000738621 0.005157599 0.001474180 -0.001452949 0.004049388 0.002866110 -0.001675278 0.002567346 0.001721472 0.000108012 -0.003138248 0.003501124 0.003276989 0.000496570 0.000946158 -0.002246494 0.003491936 -0.000161567 0.000079288 -0.003893836 0.069341456 0.023018135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1251.53279096288 -1251.53282451434 -0.000033551460 -1251.53282384571 0.000000668629 -1251.53282468156 -0.000000835850 -1251.53282474972 -0.000000068160 -1251.53282477112 -0.000000021403 -1251.53282477129 -0.000000000168 -1251.53282477131 -0.000000000020 -1251.53282477132 -0.000000000009 -1251.53282477 9 1.246120597070e+03 -6.319712789057e+03 2.138075735276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.341836 -24.341269 -24.341264 -24.339218 -24.338501 -24.332943 -24.328267 -18.785643 -14.085755 -10.198425 -10.148283 -10.132825 -10.055318 -9.977601 -9.933614 -9.932351 -9.925002 -9.922117 -9.921246 -9.905451 -1.235787 -1.203806 -1.182671 -1.157603 -1.152011 -1.145733 -1.135813 -0.999618 -0.907011 -0.799216 -0.783853 -0.731321 -0.704413 -0.697690 -0.658791 -0.627822 -0.600940 -0.591586 -0.571971 -0.567456 -0.563462 -0.543503 -0.541516 -0.536206 -0.528074 -0.517458 -0.495860 -0.439878 -0.436279 -0.432931 -0.427770 -0.423973 -0.419232 -0.416944 -0.410168 -0.405715 -0.405311 -0.400383 -0.395872 -0.392400 -0.390187 -0.389399 -0.385773 -0.384190 -0.380126 -0.376096 -0.371621 -0.354413 -0.348626 -0.342325 -0.334345 -0.318964 -0.292154 -0.252785 -0.246446 -0.219352 -0.103942 -0.068496 -0.058021 -0.054099 -0.030124 0.003214 0.014675 0.030929 0.045445 0.054052 0.071740 0.081411 0.086418 0.096923 0.107009 0.117836 0.124435 0.137496 0.141975 0.147789 0.155521 0.160010 0.162844 0.180200 0.193610 0.207326 0.219901 0.229981 0.230790 0.238818 0.245991 0.251383 0.260805 0.270961 0.286850 0.293489 0.297781 0.306391 0.310174 0.315899 0.331795 0.341766 0.347792 0.349443 0.359870 0.369435 0.377390 0.380701 0.385009 0.398876 0.400630 0.411611 0.421576 0.444480 0.448105 0.465370 0.471312 0.484811 0.491281 0.503289 0.550456 0.585282 0.607402 0.611414 0.614125 0.639333 0.646871 0.683899 0.695348 0.723827 0.729281 0.739866 0.754031 0.759471 0.776894 0.783480 0.797629 0.819611 0.853418 0.854284 0.862257 0.878823 0.903107 0.911551 0.922488 0.926847 0.945219 0.957907 0.966025 0.988218 1.009099 1.019631 1.024314 1.031384 1.033498 1.058703 1.066240 1.069329 1.081213 1.089857 1.110192 1.121158 1.152206 1.180362 1.192610 1.197721 1.254789 1.258201 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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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13103 0.86124 1.02849 0.92216 1.41200 1.40049 1.09213 0.49508 0.49878 0.33210 1.13104 0.86121 1.03235 0.92052 1.35306 1.18085 1.37065 0.43911 0.36684 0.46895 1.13104 0.86122 1.03180 0.91863 1.34885 1.21497 1.33936 0.46553 0.38053 0.45430 1.13104 0.86120 1.03340 0.91806 1.17379 1.40223 1.32684 0.36275 0.47879 0.44247 1.13105 0.86118 1.03509 0.91142 1.22222 1.34208 1.34015 0.38393 0.45411 0.44725 1.13105 0.86118 1.03641 0.90736 1.37456 1.22766 1.30233 0.46993 0.38737 0.42283 1.13105 0.86119 1.03506 0.90984 1.22826 1.26107 1.41514 0.39056 0.41132 0.48748 1.13256 0.85910 0.97874 0.86944 1.30610 1.03145 1.02843 0.42704 0.37026 0.20198 1.15914 0.83110 0.82603 0.74607 0.98203 1.13243 1.00730 0.13008 0.44982 0.17002 1.17474 0.81361 0.78569 0.50203 0.92604 0.76333 0.67704 0.08718 0.06157 0.05324 1.17471 0.81378 0.79947 0.40256 0.75173 0.80394 0.82123 0.04384 0.05394 0.07734 1.17441 0.81419 0.78156 0.27067 0.86166 0.80004 0.86407 0.10171 0.16104 0.04978 1.17483 0.81393 0.82314 0.27175 0.72270 0.72794 0.85016 0.07709 0.07440 0.08645 1.17437 0.81412 0.76431 0.30411 0.79534 0.82832 0.95366 -0.11036 0.19416 -0.21964 1.17435 0.81409 0.74833 0.55477 0.91858 0.78940 0.91779 0.13404 0.25047 0.14095 1.17435 0.81406 0.75256 0.55192 0.93543 0.76744 0.92147 0.07256 0.22837 0.11174 1.17443 0.81406 0.75950 0.38999 0.90049 0.75553 0.91177 -0.11051 0.18978 -0.23377 1.17440 0.81407 0.75310 0.54482 0.91379 0.77015 0.92689 0.11388 0.24074 0.10995 1.17440 0.81402 0.75193 0.56827 0.91126 0.76260 0.93572 0.07012 0.23854 0.15421 1.17419 0.81433 0.72337 0.73189 0.87244 0.92523 0.93585 0.14769 0.22946 0.24949 0.48602 0.16351 0.51465 0.25771 0.50674 0.19119 0.51539 0.24743 0.51500 0.24777 0.50610 0.25350 0.50974 0.26358 0.50951 0.26039 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 F F F F F F F O N C C C C C C C C C C C H H H H H H H H -0.173507 -0.124577 -0.146226 -0.130573 -0.128487 -0.120683 -0.130967 -0.205083 -0.434008 0.155536 0.257454 0.120873 0.377621 0.501606 -0.442757 -0.329915 0.448731 -0.361779 -0.381077 -0.803943 0.350471 0.227643 0.302071 0.237181 0.237223 0.240394 0.226680 0.230097 0.00000 2.01746580e+00 -2.48628815e-01 8.81756231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1279 -0.6320 2.2412 5.6318 -102.2679 -119.2097 -110.5362 -0.9158 0.8963 0.9351 8.4033 -8.5384 0.1351 -0.9158 0.8963 0.9351 114.1740 15.2440 14.0673 -8.2716 -5.2276 -5.6455 22.7677 0.2187 1.8646 -2.7515 -6533.0234 -626.1871 -876.1161 -136.7587 -99.9333 -49.6488 -63.4768 -88.1638 -63.3898 -1342.1801 -1275.7288 -266.4303 -36.5080 -35.4839 -22.5526 0 -1251.5328248 3.331E-9 4.782E-5 6.2476581,-6.3481056,0.1004476,-0.6808929,0.6663529,0.6952453 C01 [X(C11H8F7N1O1)] 2.0174658 -0.2486288 0.8817562 @ -0.000010963 -0.000011639 -0.000111548 -0.000003437 0.000021270 -0.000016204 0.000010902 -0.000046304 0.000029786 -0.000036438 -0.000000743 0.000034808 -0.000079379 0.000019601 0.000018097 -0.000000084 -0.000019347 0.000006779 -0.000078365 -0.000085004 -0.000003191 0.000016866 -0.000040955 0.000096731 -0.000002157 -0.000024184 0.000006962 -0.000015627 -0.000129450 0.000118672 -0.000012588 0.000078633 -0.000144489 -0.000003667 0.000115561 -0.000100980 0.000210755 0.000089349 0.000065672 -0.000002062 -0.000004709 -0.000015153 -0.000001407 -0.000004159 0.000000135 0.000016805 0.000000675 0.000012550 -0.000009875 0.000004620 0.000007259 0.000007598 0.000006473 -0.000001314 -0.000004072 0.000007593 -0.000010054 -0.000004616 0.000001057 0.000002416 0.000012567 0.000005995 0.000001464 0.000001862 -0.000000546 -0.000001391 -0.000009157 0.000000398 -0.000002170 -0.000001614 0.000005045 -0.000001698 -0.000001977 -0.000000074 0.000004498 -0.000004646 0.000003383 0.000003560 0.000001355 0.000002015 -0.000004337 0.000003420 0.000005445 0.000003141 295.11262239999985 AuxInfo=1/0/N:20,18,19,15,16,17,14,12,10,11,13,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(12,13)(14,15)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,20.1/rA:28FFFFFFFO1NCCC3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;s1s2;s3s4s10;s8s9s10;s5s6s7s11;s9;s14;s14;;s15s17;s16s17;s17;s9;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000267662 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H8F7NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.11262239999985 0 1 AuxInfo=1/0/N:20,18,19,15,16,17,14,12,10,11,13,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(12,13)(14,15)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,20.1/rA:28FFFFFFFO1NCCC3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;s1s2;s3s4s10;s8s9s10;s5s6s7s11;s9;s14;s14;;s15s17;s16s17;s17;s9;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13064.inp" -scrdir="/scratch/" chk=000267662-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 000267662 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 19 19 19 19 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000063 0.094922 0.031903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.281372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1683.9836356222 216 512 216 76 76 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 28 28 28 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 0 295.11262239999985 AuxInfo=1/0/N:20,18,19,15,16,17,14,12,10,11,13,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(12,13)(14,15)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,20.1/rA:28FFFFFFFO1NCCC3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;s1s2;s3s4s10;s8s9s10;s5s6s7s11;s9;s14;s14;;s15s17;s16s17;s17;s9;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289026 0.000000 2.722026 3.633182 0.000000 2.723428 2.770629 2.291735 0.000000 4.447761 3.907945 2.730104 3.625558 0.000000 4.358200 2.851638 3.646831 2.959216 2.277611 0.000000 4.799147 4.295356 2.882666 2.669526 2.262622 2.265776 0.000000 3.616438 2.815612 3.831417 4.488859 2.910187 3.345157 4.689136 0.000000 2.637480 3.503756 3.379221 4.619626 4.088427 4.937964 5.562862 2.371777 0.000000 1.443644 1.410721 2.410596 2.419539 3.230675 3.054628 3.869406 2.429861 2.451158 0.000000 2.390394 2.422910 1.422891 1.412443 2.448905 2.456577 2.423420 3.255304 3.491322 1.569688 0.000000 2.472261 2.428906 3.044751 3.847489 3.147602 3.645418 4.610712 1.261500 1.372986 1.560669 2.653862 0.000000 3.864673 3.141382 2.410407 2.405913 1.398706 1.395386 1.403732 3.304008 4.363072 2.697662 1.570346 3.286997 0.000000 4.026808 4.800365 4.522022 6.000161 4.889145 6.033470 6.655022 3.032144 1.428771 3.842430 4.796058 2.514822 5.463950 0.000000 4.646676 5.873579 5.234723 6.838080 6.057479 7.284172 7.682037 4.425120 2.429675 4.840105 5.746836 3.743824 6.592759 1.418658 0.000000 5.099575 5.346253 5.336408 6.776585 4.964807 6.181560 7.011356 2.958113 2.502901 4.578919 5.466686 3.043367 5.775103 1.418510 2.454593 0.000000 6.832484 7.564866 7.110945 8.806234 7.154276 8.578091 9.149395 5.409593 4.280928 6.682837 7.549720 5.266711 8.017998 2.853676 2.462679 2.475133 0.000000 6.049672 7.163387 6.497701 8.198381 7.076531 8.445335 8.853856 5.424041 3.728753 6.175196 7.053306 4.953100 7.770681 2.448729 1.407531 2.829461 1.419607 0.000000 6.397996 6.740159 6.576095 8.145992 6.173771 7.523145 8.282746 4.319534 3.770443 5.971939 6.826858 4.448269 7.095041 2.438147 2.808874 1.410025 1.418417 2.429388 0.000000 8.337160 9.054048 8.564378 10.312537 8.511754 10.001627 10.558075 6.822748 5.798273 8.196924 9.043528 6.763931 9.451694 4.371136 3.855196 3.864881 1.517637 2.557662 2.558234 0.000000 2.108864 3.634258 3.211653 4.397754 4.590005 5.328231 5.724185 3.233454 1.025306 2.497186 3.484281 2.046050 4.650637 2.091648 2.547683 3.388871 4.787833 3.952122 4.529763 6.279115 0.000000 4.287709 5.883087 5.052765 6.592583 6.361276 7.486621 7.720707 4.928479 2.641484 4.795841 5.662653 4.012759 6.717576 2.186699 1.097657 3.450805 3.452341 2.172442 3.906499 4.729129 2.308652 0.000000 5.118228 4.908338 5.239126 6.479369 4.371914 5.451000 6.492592 2.248413 2.756030 4.315227 5.147413 2.765683 5.215122 2.180397 3.444393 1.091483 3.463029 3.920943 2.181474 4.738916 3.763899 4.354231 0.000000 6.700567 8.020659 7.192181 8.922992 8.009219 9.399730 9.689432 6.456664 4.594738 6.999501 7.850572 5.890004 8.663198 3.437438 2.165899 3.925552 2.179990 1.096135 3.427378 2.765409 4.631661 2.488142 5.017030 0.000000 7.259219 7.340595 7.322585 8.841454 6.545623 7.882316 8.745873 4.744350 4.658437 6.681324 7.489055 5.124199 7.562095 3.426361 3.905270 2.161734 2.175556 3.425632 1.096423 2.761091 5.498780 5.002898 2.495986 4.338180 0.000000 8.746558 9.385456 9.260844 10.866714 9.213907 10.532470 11.261971 7.253508 6.269588 8.646721 9.632883 7.217273 10.087021 4.867592 4.352278 4.353929 2.175970 3.092137 3.083025 1.107488 6.738963 5.185718 5.183084 3.208609 3.187300 0.000000 8.731271 9.676650 8.869903 10.726305 9.052006 10.644896 11.014331 7.556242 6.284472 8.719045 9.492421 7.364790 9.980901 4.893184 4.111107 4.625290 2.180630 2.722881 3.433081 1.104049 6.629342 4.809720 5.573717 2.520175 3.758491 1.780679 0.000000 8.912886 9.452580 8.907196 10.694726 8.546363 10.121217 10.676780 7.013202 6.302868 8.614391 9.367010 7.124035 9.599528 4.889364 4.609438 4.119143 2.179582 3.428330 2.728324 1.103940 6.895957 5.557575 4.822821 3.755689 2.525333 1.780075 1.786915 0.000000 C11H8F7NO 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 0 295.11262239999985 AuxInfo=1/0/N:20,18,19,15,16,17,14,12,10,11,13,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(12,13)(14,15)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,20.1/rA:28FFFFFFFO1NCCC3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;s1s2;s3s4s10;s8s9s10;s5s6s7s11;s9;s14;s14;;s15s17;s16s17;s17;s9;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7362527 0.1564111 0.1481067 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= 9316 NPrTT= 49272 LenC2= 7730 LenP2D= 24986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.83D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 206 206 206 206 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1251.09764746701 -1250.07619205100 1.021455416012 -1250.90352508736 -0.827333036361 -1251.50163834042 -0.598113253062 -1251.52321531815 -0.021576977725 -1251.53074334434 -0.007528026188 -1251.53213073872 -0.001387394380 -1251.53261255349 -0.000481814768 -1251.53268867381 -0.000076120330 -1251.53269351476 -0.000004840944 -1251.53281661665 -0.000123101886 -1251.53281626045 0.000000356200 -1251.53281706731 -0.000000806863 -1251.53281715252 -0.000000085215 -1251.53281723448 -0.000000081956 -1251.53281724377 -0.000000009292 -1251.53281724398 -0.000000000209 -1251.53281724404 -0.000000000055 -1251.53281724401 0.000000000029 -1251.53281724 19 1.246120634888e+03 -6.319712964900e+03 2.138075877146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752452. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.22D-14 1.15D-09 XBig12= 4.45D+02 1.60D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.22D-14 1.15D-09 XBig12= 1.12D+02 1.85D+00. 84 vectors produced by pass 2 Test12= 1.22D-14 1.15D-09 XBig12= 3.97D-01 7.24D-02. 84 vectors produced by pass 3 Test12= 1.22D-14 1.15D-09 XBig12= 3.73D-04 2.16D-03. 72 vectors produced by pass 4 Test12= 1.22D-14 1.15D-09 XBig12= 1.59D-07 4.37D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.15D-09 XBig12= 2.19D-11 5.14D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.15D-09 XBig12= 5.58D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.310 9.038 118.012 20.121 -19.002 92.091 351.183 3.913 244.043 58.003 -66.686 175.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1697.600S Fri Mar 2 08:23:18 2018 -24.34182 -24.34128 -24.34126 -24.33922 -24.33850 -24.33295 -24.32827 -18.78565 -14.08575 -10.19842 -10.14827 -10.13282 -10.05533 -9.97760 -9.93361 -9.93235 -9.92500 -9.92211 -9.92124 -9.90545 -1.23578 -1.20381 -1.18267 -1.15760 -1.15201 -1.14573 -1.13581 -0.99962 -0.90701 -0.79922 -0.78385 -0.73132 -0.70441 -0.69769 -0.65879 -0.62782 -0.60094 -0.59158 -0.57197 -0.56745 -0.56346 -0.54350 -0.54152 -0.53620 -0.52807 -0.51746 -0.49586 -0.43988 -0.43628 -0.43293 -0.42777 -0.42397 -0.41924 -0.41694 -0.41017 -0.40571 -0.40531 -0.40038 -0.39587 -0.39240 -0.39019 -0.38940 -0.38577 -0.38419 -0.38013 -0.37609 -0.37162 -0.35441 -0.34863 -0.34232 -0.33434 -0.31896 -0.29215 -0.25279 -0.24645 -0.21935 -0.10395 -0.06850 -0.05801 -0.05410 -0.03012 0.00322 0.01468 0.03093 0.04545 0.05405 0.07175 0.08141 0.08642 0.09692 0.10701 0.11784 0.12443 0.13750 0.14198 0.14780 0.15553 0.16001 0.16286 0.18021 0.19361 0.20738 0.21991 0.23001 0.23080 0.23881 0.24596 0.25139 0.26084 0.27104 0.28681 0.29349 0.29781 0.30636 0.31019 0.31590 0.33179 0.34176 0.34783 0.34943 0.35991 0.36942 0.37739 0.38077 0.38500 0.39888 0.40070 0.41163 0.42157 0.44449 0.44810 0.46537 0.47130 0.48482 0.49127 0.50328 0.55043 0.58530 0.60741 0.61140 0.61411 0.63929 0.64678 0.68389 0.69534 0.72383 0.72929 0.73987 0.75404 0.75947 0.77691 0.78349 0.79762 0.81963 0.85343 0.85427 0.86222 0.87883 0.90313 0.91155 0.92251 0.92686 0.94522 0.95790 0.96603 0.98823 1.00911 1.01963 1.02430 1.03139 1.03351 1.05872 1.06625 1.06933 1.08124 1.08987 1.11022 1.12118 1.15223 1.18037 1.19263 1.19775 1.25482 1.25827 1.27832 1.35612 1.41270 1.45429 1.71090 1.78465 1.84105 1.88805 1.92605 2.01325 2.05871 2.10900 22.16184 22.28396 22.32845 22.43859 22.46568 22.52581 22.55551 22.59442 22.63790 22.68596 22.76117 31.46234 41.52931 52.87844 52.89814 52.92464 52.94745 52.97111 52.98129 53.01266 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 F F F F F F F O N C C C C C C C C C C C H H H H H H H H -0.173552 -0.124573 -0.146259 -0.130623 -0.128454 -0.120678 -0.130971 -0.204977 -0.434000 0.155807 0.257565 0.120531 0.377537 0.501726 -0.442655 -0.330008 0.448823 -0.361892 -0.381103 -0.803895 0.350479 0.227626 0.301995 0.237200 0.237221 0.240374 0.226671 0.230085 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 20 F F F F F F F O N C C C C C C C C C C C -0.173552 -0.124573 -0.146259 -0.130623 -0.128454 -0.120678 -0.130971 -0.204977 -0.083521 0.155807 0.257565 0.120531 0.377537 0.501726 -0.215028 -0.028013 0.448823 -0.124692 -0.143882 -0.106766 0.00000 -2.04104862e+00 6.32486015e-01 -5.86645790e-01 2.12310478e+02 9.03829067e+00 1.18012081e+02 2.01214327e+01 -1.90020826e+01 9.20907609e+01 -25.6995 -7.5461 -4.1288 -0.0005 -0.0005 -0.0004 5.3222 11.8424 27.4233 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 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 -25.4984 11.7367 27.3993 34.2768 57.0937 76.0788 99.5184 127.7552 140.2384 180.0524 202.0986 208.8329 236.0558 256.2280 280.3326 289.4580 298.8411 315.5808 335.8210 353.7541 369.5047 396.0565 408.2495 451.4556 461.0961 502.5586 511.5052 519.7916 536.2935 576.2845 634.0911 652.3886 674.8642 709.4470 719.5276 738.9983 803.1598 827.3879 848.2315 852.9973 883.0873 950.5760 984.0054 987.7286 994.0154 1005.6810 1010.8543 1030.6667 1048.3877 1057.6102 1063.3894 1086.4599 1133.6675 1138.5426 1189.1699 1198.0508 1199.6595 1226.2473 1261.5262 1317.0072 1373.5808 1400.2121 1414.2298 1469.8201 1472.9493 1507.8294 1523.6276 1600.3313 1625.3764 1638.9221 2977.3161 3059.0110 3088.5979 3114.4470 3134.9939 3143.4050 3194.0449 3503.3229 1.0154 7.9144 13.8164 4.9742 7.7568 6.9716 7.3746 9.8014 11.6543 5.3818 9.8406 12.4047 15.0258 8.9871 15.6163 15.6215 5.9156 15.5834 15.1956 4.3960 3.9276 9.9911 2.9423 14.8145 11.8947 5.1966 6.7017 5.7063 6.7906 15.2100 7.0579 15.4595 7.3351 1.4548 2.2462 5.4870 6.8786 1.4698 6.2554 1.2919 12.5075 1.3515 2.6516 1.4886 2.0282 7.9082 3.4598 12.5334 1.5658 12.7531 10.3930 10.6914 1.3060 11.6773 4.0509 1.1922 9.1708 2.6185 2.4750 1.3584 5.4228 1.2197 3.4545 1.1111 1.0550 2.5621 1.9761 3.9997 6.3401 9.9761 1.0390 1.0947 1.0999 1.0884 1.0911 1.0962 1.0947 1.0764 0.0004 0.0006 0.0061 0.0034 0.0149 0.0238 0.0430 0.0943 0.1350 0.1028 0.2368 0.3187 0.4933 0.3476 0.7231 0.7712 0.3113 0.9144 1.0097 0.3241 0.3160 0.9234 0.2889 1.7790 1.4900 0.7733 1.0331 0.9084 1.1507 2.9761 1.6720 3.8767 1.9683 0.4314 0.6852 1.7655 2.6143 0.5928 2.6518 0.5538 5.7468 0.7195 1.5127 0.8557 1.1807 4.7124 2.0829 7.8443 1.0140 8.4046 6.9243 7.4355 0.9889 8.9185 3.3751 1.0082 7.7763 2.3199 2.3207 1.3883 6.0281 1.4090 4.0707 1.4143 1.3486 3.4320 2.7028 6.0352 9.8686 15.7879 5.4265 6.0353 6.1820 6.2201 6.3184 6.3818 6.5801 7.7835 0.5991 1.1842 0.0843 0.0072 0.6885 1.0875 1.1233 3.6762 2.7905 4.8059 1.2289 5.9849 6.1286 1.3483 0.9011 0.8898 3.8155 0.9265 1.7760 0.5631 1.3359 5.8576 0.0362 11.5994 10.1443 25.0367 18.0178 11.6213 0.3204 8.7290 1.3309 37.5736 2.9567 47.4021 5.9048 16.6681 35.4341 68.6172 20.7934 20.3851 162.5866 5.7447 30.9119 10.8079 22.4955 12.5095 11.8716 65.6072 26.4309 275.6130 61.7303 327.7451 16.6306 52.7916 14.0423 3.9976 59.7049 1.7948 0.5931 4.7347 15.8231 10.0801 13.2438 25.3648 13.2928 38.7671 159.3867 21.1232 6.8335 323.6448 31.3266 20.8646 16.3981 13.0224 18.4853 13.0123 2.7483 45.3896 9 9 9 9 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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