Gaussian 09 GINC-KIMIK2029 CBGUSER 000069653 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 90.0596 0 1 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,3.3,5.3,7.1/rA:16O1NCC3C3CC3HHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s3;s3;s2;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8723.inp" -scrdir="/scratch/" chk=000069653.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000069653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 5 5 6 6 6 7 7 4 3 4 10 5 8 9 6 7 11 12 13 14 15 16 1.2282 1.4452 1.3843 1.0161 1.4949 1.0952 1.0942 1.5052 1.3379 1.0873 1.0935 1.0934 1.0938 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 8 1 1 2 3 3 7 4 4 4 12 12 13 5 5 15 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 4 10 10 5 8 9 8 9 9 2 6 6 7 11 11 12 13 14 13 14 14 15 16 16 123.1622 117.6927 119.1285 108.8394 109.3872 107.7568 112.1365 110.0317 108.5901 125.9056 121.8389 112.2468 123.927 117.575 118.4921 109.6681 109.4635 110.3431 109.2301 108.6289 109.4864 120.4357 121.5318 118.0324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 10 10 10 3 3 10 10 2 2 8 8 9 9 1 1 1 2 2 2 3 3 11 11 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 5 8 9 5 8 9 1 6 1 6 7 11 7 11 7 11 12 13 14 12 13 14 15 16 15 16 -90.0024 32.8275 150.7033 88.4973 -148.6728 -30.797 0.0058 178.9402 -178.4734 0.461 119.8056 -61.0915 -1.3558 177.7471 -122.3295 56.7734 -13.2346 106.5858 -132.8591 167.7814 -72.3982 48.1569 179.5707 -0.5266 0.4755 -179.6218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1788 LenP2D= 6690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.22D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00073 0.00155 0.00953 0.01739 0.02018 0.02942 0.03158 0.03590 0.05375 0.06647 0.06915 0.08102 0.10327 0.13250 0.15765 0.15889 0.15990 0.16016 0.16142 0.16425 0.16786 0.21122 0.22320 0.22797 0.25319 0.26825 0.32329 0.33805 0.34247 0.34331 0.34439 0.34621 0.34837 0.35166 0.35501 0.35510 0.40999 0.45229 0.48276 0.60138 0.80636 RFO step: Lambda=-1.14144446D-08. 1 2 0.00123081 0.00000094 0.00000081 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.39618 2.79365 2.62617 1.92895 2.87442 2.08422 2.09354 2.88728 2.56148 2.08098 2.08500 2.08588 2.08644 2.07160 2.07196 2.12697 2.07376 2.07934 1.96902 1.85797 1.89442 1.92141 1.92557 1.89285 2.13465 2.13408 2.01443 2.16399 2.03224 2.08695 1.90194 1.90074 1.98530 1.87134 1.90123 1.89999 2.12363 2.11793 2.04158 -1.75336 0.35587 2.39025 1.30270 -2.87126 -0.83688 -0.05561 3.09302 -3.11140 0.03723 2.01097 -1.12758 -0.06168 3.08295 -2.15017 0.99447 -0.97447 1.06156 -3.09927 2.16009 -2.08706 0.03529 3.14076 -0.01139 -0.00396 3.12707 0.00005 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -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 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00010 -0.00001 -0.00002 0.00001 -0.00006 0.00004 -0.00001 0.00000 0.00004 0.00005 0.00000 0.00000 -0.00013 0.00012 0.00004 -0.00005 0.00002 0.00002 -0.00005 0.00003 -0.00009 0.00004 0.00006 0.00002 0.00010 -0.00012 0.00010 -0.00008 -0.00001 0.00006 -0.00006 -0.00001 -0.00210 -0.00213 -0.00211 -0.00079 -0.00083 -0.00081 0.00069 0.00086 -0.00062 -0.00045 -0.00022 -0.00022 -0.00008 -0.00008 -0.00010 -0.00010 -0.00113 -0.00093 -0.00096 -0.00130 -0.00111 -0.00114 0.00006 -0.00001 0.00006 -0.00001 0.00000 -0.00001 -0.00007 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00008 -0.00006 -0.00003 0.00002 0.00000 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00044 0.00046 0.00047 0.00002 -0.00007 -0.00043 -0.00053 0.00003 -0.00005 -0.00005 -0.00013 -0.00004 -0.00012 0.00023 0.00020 0.00020 0.00032 0.00030 0.00029 -0.00010 -0.00006 -0.00002 0.00002 0.00009 -0.00004 -0.00009 0.00000 0.00002 0.00001 0.00000 -0.00009 0.00000 -0.00003 0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00004 0.00008 0.00001 0.00000 -0.00005 0.00005 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00010 0.00006 0.00005 0.00002 0.00008 -0.00007 0.00009 -0.00008 -0.00003 0.00006 -0.00005 0.00000 -0.00211 -0.00212 -0.00210 -0.00035 -0.00037 -0.00034 0.00071 0.00079 -0.00106 -0.00097 -0.00019 -0.00027 -0.00013 -0.00022 -0.00015 -0.00023 -0.00090 -0.00073 -0.00076 -0.00098 -0.00081 -0.00084 -0.00005 -0.00008 0.00004 0.00001 2.39627 2.79361 2.62607 1.92895 2.87444 2.08423 2.09355 2.88719 2.56148 2.08095 2.08501 2.08583 2.08647 2.07159 2.07196 2.12700 2.07383 2.07936 1.96902 1.85792 1.89447 1.92142 1.92553 1.89287 2.13463 2.13408 2.01446 2.16389 2.03229 2.08700 1.90196 1.90082 1.98523 1.87143 1.90114 1.89996 2.12369 2.11787 2.04158 -1.75546 0.35375 2.38815 1.30235 -2.87163 -0.83722 -0.05490 3.09381 -3.11245 0.03625 2.01078 -1.12785 -0.06181 3.08274 -2.15031 0.99424 -0.97537 1.06083 -3.10004 2.15911 -2.08788 0.03444 3.14071 -0.01147 -0.00393 3.12708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.003947 0.001231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.513817e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 3 4 5 5 6 6 6 7 7 4 3 4 10 5 8 9 6 7 11 12 13 14 15 16 1.268 1.4783 1.3897 1.0208 1.5211 1.1029 1.1079 1.5279 1.3555 1.1012 1.1033 1.1038 1.1041 1.0962 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 2 5 5 8 1 1 2 3 3 7 4 4 4 12 12 13 5 5 15 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 4 10 10 5 8 9 8 9 9 2 6 6 7 11 11 12 13 14 13 14 14 15 16 16 121.8663 118.8174 119.1377 112.8167 106.4536 108.5421 110.0886 110.3269 108.452 122.3063 122.2738 115.4186 123.9874 116.4387 119.5736 108.973 108.9043 113.7494 107.2198 108.9322 108.8616 121.675 121.3482 116.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 10 10 10 3 3 10 10 2 2 8 8 9 9 1 1 1 2 2 2 3 3 11 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 8 9 5 8 9 1 6 1 6 7 11 7 11 7 11 12 13 14 12 13 14 15 16 15 -100.4598 20.39 136.9512 74.6392 -164.511 -47.9498 -3.1861 177.2168 -178.27 2.133 115.2201 -64.6057 -3.5339 176.6403 -123.1954 56.9788 -55.8329 60.823 -177.5753 123.7642 -119.5799 2.0218 179.9524 -0.6525 -0.227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 90.0596 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,3.3,5.3,7.1/rA:16O1NCC3C3CC3HHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s3;s3;s2;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.327855 0.000000 2.903055 1.445170 0.000000 1.228230 1.384267 2.488634 0.000000 3.516385 2.391311 1.494869 3.248742 0.000000 2.392677 2.399935 3.782615 1.505245 4.474705 0.000000 3.825903 3.456516 2.501463 3.963211 1.337941 5.287120 0.000000 2.627905 2.082960 1.095185 2.642373 2.160526 4.085955 2.656148 0.000000 3.872162 2.061651 1.094230 3.311623 2.133677 4.424533 3.218033 1.777878 0.000000 3.209154 1.016104 2.117980 2.077980 2.916303 2.500423 4.142798 2.944033 2.313469 0.000000 4.238051 2.756935 2.218486 3.737704 1.087308 4.701396 2.088125 3.118380 2.555601 2.928646 0.000000 2.532556 3.320859 4.602359 2.137653 5.296361 1.093522 5.941030 4.704953 5.316312 3.557327 5.625177 0.000000 3.017167 2.763140 4.123419 2.134939 4.493021 1.093362 5.310974 4.619444 4.775668 2.675121 4.500153 1.782922 0.000000 3.164561 2.597349 4.004166 2.146350 4.911646 1.093775 5.889687 4.366660 4.397598 2.383497 5.073213 1.776589 1.785957 0.000000 4.684399 4.332069 3.484181 4.812310 2.106213 6.022899 1.084455 3.736884 4.118809 4.912253 2.406082 6.673890 5.883895 6.681267 0.000000 3.621697 3.767642 2.757577 4.053773 2.117419 5.488246 1.084381 2.455599 3.530496 4.612959 3.067311 5.998190 5.686126 6.118120 1.859371 0.000000 5.3627258 1.5204058 1.3555341 -9.89106 -9.88840 -0.95800 -0.85267 -0.72034 -0.67472 -0.61759 -0.53584 -0.51055 -0.45879 -0.42662 -0.41550 -0.39908 -0.38383 -0.35311 -0.34467 -0.33287 -0.32303 -0.30577 -0.23643 -0.21329 -0.19644 -0.02327 -0.00486 0.05079 0.10813 0.11385 0.12019 0.12997 0.13951 0.16207 0.16980 0.17339 0.18595 0.18868 0.22258 0.23900 0.24595 0.25586 0.26857 0.28800 0.29841 0.31363 0.34022 0.34195 0.36362 0.37291 0.39799 0.41987 0.44787 0.46976 0.54656 0.55539 0.59080 0.60530 0.63045 0.65092 0.74235 0.75747 0.78448 0.83744 0.85029 0.87184 0.92077 0.95489 1.01584 1.05113 1.06812 1.09376 1.12265 1.15879 1.19790 1.25784 1.32856 1.40558 1.66110 22.38200 22.41980 22.58862 22.62622 22.69451 31.46558 41.55591 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 O|O|O|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 -18.72623 -14.01993 -9.99265 -9.93364 -9.90175 -9.89106 -9.88840 -0.95800 -0.85267 -0.72034 -0.67472 -0.61759 -0.53584 -0.51055 -0.45879 -0.42662 -0.41550 -0.39908 -0.38383 -0.35311 -0.34467 -0.33287 -0.32303 -0.30577 -0.23643 -0.21329 -0.19644 -0.02327 -0.00486 0.05079 0.10813 0.11385 0.12019 0.12997 0.13951 0.16207 0.16980 0.17339 0.18595 0.18868 0.22258 0.23900 0.24595 0.25586 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13246 0.85925 0.97208 0.83651 1.28364 1.06521 1.05637 0.43047 0.23724 0.36443 1.15915 0.83120 0.82757 0.66928 0.99155 0.99270 1.14072 0.14915 0.14798 0.41844 1.17424 0.81426 0.73653 0.65255 0.79354 0.97178 0.91340 0.04633 0.25089 0.13016 1.17451 0.81424 0.79556 0.18535 0.88146 0.84969 0.77359 0.08353 0.05442 0.14443 1.17447 0.81416 0.76498 0.40516 0.81839 0.90164 0.87036 0.11677 0.06838 0.07734 1.17415 0.81429 0.72878 0.69963 0.89689 0.94041 0.92308 0.17859 0.24096 0.20189 1.17445 0.81427 0.75980 0.56331 0.83215 0.89344 0.89694 0.21305 0.14299 0.26739 0.51163 0.23582 0.51850 0.25939 0.50085 0.19395 0.52117 0.25967 0.50823 0.22948 0.50991 0.24908 0.51229 0.26659 0.51844 0.26405 0.51653 0.25047 0.1956 3.9464 1.1049 4.1028 -40.6164 -42.8741 -41.7166 -4.1426 -1.4385 -0.2589 1.1193 -1.1384 0.0191 -4.1426 -1.4385 -0.2589 -12.1283 9.9438 -2.3791 5.4851 -3.5197 5.8564 3.2980 -0.5291 1.1071 1.9882 -904.4640 -207.0814 -119.7037 -1.7228 27.2836 1.2182 -0.4234 7.1559 1.6478 -180.8946 -163.6203 -56.6787 -4.2417 -1.8641 3.7131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,3.3,5.3,7.1/rA:16O1NCC3C3CC3HHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s3;s3;s2;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.328661 0.000000 2.854510 1.478336 0.000000 1.268003 1.389707 2.507192 0.000000 3.710399 2.498628 1.521077 3.436574 0.000000 2.451778 2.467483 3.863674 1.527881 4.687189 0.000000 4.028058 3.543937 2.540889 4.130953 1.355477 5.447228 0.000000 2.399296 2.079796 1.102922 2.558140 2.163920 4.064683 2.659919 0.000000 3.744742 2.110557 1.107855 3.299057 2.170660 4.519791 3.273517 1.793670 0.000000 3.229526 1.020757 2.163834 2.086778 2.942103 2.589345 4.148087 2.992147 2.457535 0.000000 4.521692 2.890868 2.240069 3.995338 1.101207 5.011989 2.126819 3.130090 2.583976 2.957242 0.000000 2.748458 3.207128 4.525170 2.155906 5.540659 1.103335 6.271414 4.549931 5.084429 3.391071 5.953790 0.000000 2.777600 3.181247 4.480026 2.155363 5.029201 1.103799 5.602946 4.646383 5.282445 3.333226 5.334984 1.776735 0.000000 3.369887 2.580964 4.058796 2.216353 4.832561 1.104095 5.783134 4.512935 4.538217 2.252736 4.928096 1.796345 1.795931 0.000000 4.983403 4.456502 3.542684 5.049135 2.144666 6.255362 1.096242 3.753786 4.195452 4.935358 2.474733 7.148701 6.290369 6.533603 0.000000 3.686265 3.810831 2.795150 4.120191 2.141455 5.531772 1.096433 2.454885 3.587826 4.605424 3.112125 6.222341 5.677391 6.050832 1.869305 0.000000 5.3673224 1.4037634 1.2795951 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1783 LenP2D= 6617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.52D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -325.254307881194 -325.203083233477 0.051224647717 -325.384091135610 -0.181007902132 -325.386144382474 -0.002053246864 -325.435770476744 -0.049626094270 -325.460906010651 -0.025135533907 -325.461235722717 -0.000329712066 -325.461397044128 -0.000161321411 -325.461400229113 -0.000003184985 -325.461313028730 0.000087200383 -325.461313042409 -0.000000013679 -325.461313150786 -0.000000108377 -325.461313202308 -0.000000051522 -325.461313204664 -0.000000002356 -325.461313204944 -0.000000000280 -325.461313204969 -0.000000000026 -325.461313204970 0.000000000000 -325.461313205 17 3.243127519111e+02 -1.346942864027e+03 4.034150515618e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.69742733e-02 1.55262826e+00 4.34706786e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018358043 -0.044965784 -0.022702098 -0.012621733 0.002874529 -0.004573032 0.004893983 0.002790428 0.000927836 -0.012412532 0.037400724 0.018118972 0.008116218 0.002357059 -0.002897842 -0.009061032 0.001757481 0.001423671 0.007583840 -0.008663080 0.001526148 0.000866042 -0.004586045 -0.002372427 0.003131290 0.006737515 -0.005858869 -0.003386561 0.002050933 0.001711977 -0.001987295 0.007122018 0.005950280 -0.002163448 -0.003206637 0.000364418 -0.001834055 0.001632663 0.008054944 -0.004568841 0.007194023 0.000323934 0.005285830 -0.004494118 0.005040303 -0.000199750 -0.006001709 -0.005038216 0.044965784 0.010990405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -325.469220749569 -325.469249887216 -0.000029137647 -325.469249841165 0.000000046051 -325.469249954592 -0.000000113428 -325.469250016777 -0.000000062185 -325.469250018582 -0.000000001805 -325.469250018799 -0.000000000217 -325.469250018823 -0.000000000023 -325.469250018826 -0.000000000003 -325.469250019 9 3.238425722089e+02 -1.335213548733e+03 3.978539079646e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 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 O O O 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 -18.724234 -14.026589 -9.997992 -9.937229 -9.911050 -9.901261 -9.897913 -0.938212 -0.840201 -0.714868 -0.671339 -0.616586 -0.532782 -0.511601 -0.452588 -0.426669 -0.411813 -0.393952 -0.379011 -0.355280 -0.345920 -0.331378 -0.318265 -0.300159 -0.236918 -0.213740 -0.196049 -0.033415 -0.013104 0.051537 0.102786 0.118156 0.119618 0.122727 0.135541 0.152883 0.157089 0.167149 0.176211 0.183281 0.217750 0.224969 0.248177 0.263319 0.269138 0.286551 0.296050 0.307446 0.325250 0.341804 0.360576 0.375320 0.393719 0.408904 0.426651 0.458145 0.507655 0.535728 0.568957 0.593260 0.611390 0.653244 0.694045 0.752465 0.784759 0.826344 0.856522 0.876742 0.917903 0.952401 1.007040 1.029288 1.058831 1.073874 1.102220 1.155824 1.184541 1.228846 1.307758 1.416119 1.659189 22.373388 22.404206 22.582412 22.606413 22.674330 31.462010 41.550779 29.117981 22.046339 15.959547 15.958556 15.957428 15.955521 15.957121 2.449249 2.105126 1.549428 1.499456 1.548503 1.591648 1.352981 1.300213 1.190943 1.281875 1.148364 1.165557 1.243681 1.395461 1.922935 1.292432 1.461364 1.157969 1.980789 2.330818 1.415515 2.065101 1.197239 1.300866 1.024650 1.096900 1.329131 1.446121 1.115969 1.230700 1.047963 1.148217 1.297922 0.832096 1.510172 1.344093 1.288996 1.251711 1.359290 1.718555 1.429990 1.742459 1.220577 1.879511 1.619549 2.248930 2.260406 1.962685 2.169108 3.393967 1.751150 3.065196 2.232839 2.188888 2.128662 2.115081 2.633956 2.672198 3.067742 2.990052 2.817526 2.959416 2.912489 2.825882 2.691153 2.554098 2.573816 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0.06008 -0.09359 -0.13112 0.09483 -0.00410 0.02042 -0.00850 0.00373 -0.00706 -0.01743 -0.02434 -0.08111 0.03137 0.00069 0.06079 -0.00370 0.03003 -0.00422 -0.01169 0.04235 0.14250 0.02046 -0.00714 -0.01475 -0.05206 -0.02928 -0.09659 -0.02644 0.08874 0.04382 -0.05823 -0.02403 -0.01383 -0.08721 -0.04022 -0.03955 -0.02414 0.02516 0.13881 -0.03042 0.02872 0.03720 0.05680 0.00475 0.03298 0.02350 0.19488 0.08263 -0.08598 -0.26416 0.10353 0.45955 -0.25928 0.39100 0.02076 0.58302 -0.99197 -0.43876 -0.42536 -0.31571 -0.05404 0.02126 -0.01414 0.00177 -0.00205 -0.00681 0.00030 -0.00101 0.00008 0.00028 0.00058 0.00183 -0.00047 -0.00012 0.00118 -0.00472 -0.00332 0.00610 0.01144 -0.03002 0.00171 -0.06500 0.01503 -0.00750 -0.02299 0.01232 -0.07073 -0.04110 0.04556 -0.06772 -0.10133 0.08265 -0.01016 0.01857 -0.01628 0.00612 -0.00339 -0.09559 -0.01488 -0.66979 0.03563 -0.45026 0.48948 0.14789 0.13167 -0.13519 -0.29326 0.30703 1.63978 0.19423 -0.33320 -0.38265 -0.28109 -0.39044 -1.21652 -0.59398 0.70713 0.09138 -0.38211 -0.41998 -0.36510 -0.38291 -0.79140 -0.55714 0.38844 2.65089 1.17812 0.03081 -0.46166 0.41894 -0.64986 -0.29594 -0.08192 -0.03286 -0.82700 -0.25370 0.12288 0.60608 -0.19144 -0.66462 0.43700 -0.82454 -0.16662 -1.31045 2.21577 0.83154 2.24946 1.12987 0.09281 -0.05209 0.00910 -0.05593 0.02438 0.06594 -0.01631 -0.00312 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13252 0.85922 0.97253 0.85734 1.26888 1.05114 1.05841 0.44507 0.26295 0.36822 1.15921 0.83116 0.83021 0.68760 0.97811 0.99384 1.12575 0.16964 0.16863 0.41532 1.17429 0.81428 0.73292 0.67531 0.77899 0.97564 0.89395 0.04280 0.23784 0.12476 1.17460 0.81426 0.79671 0.21474 0.86629 0.83095 0.76699 0.08101 0.04244 0.14001 1.17451 0.81421 0.76443 0.42743 0.82049 0.91327 0.83176 0.10058 0.06208 0.10879 1.17420 0.81435 0.72794 0.70537 0.88907 0.92426 0.92143 0.17821 0.21003 0.22112 1.17448 0.81430 0.75980 0.57753 0.84172 0.90737 0.85165 0.21884 0.13540 0.26252 0.50563 0.23898 0.51235 0.26588 0.49769 0.20702 0.51547 0.27523 0.50417 0.24133 0.50404 0.24208 0.51091 0.28305 0.51292 0.27206 0.51106 0.25844 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C H H H H H H H H H -0.276276 -0.359469 -0.450790 0.271991 -0.017536 -0.765979 -0.543614 0.255388 0.221762 0.295286 0.209296 0.254495 0.253879 0.206037 0.215026 0.230504 0.00000 1.11478011e-01 1.48036298e+00 5.48462899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2833 3.7627 1.3941 4.0226 -39.5162 -42.6361 -42.7779 -4.1834 -1.7072 -0.5562 2.1272 -0.9927 -1.1345 -4.1834 -1.7072 -0.5562 -12.7868 6.8308 -1.9063 7.3931 -2.6760 9.4578 1.8303 -1.0305 3.6002 2.3316 -951.7632 -198.8347 -132.5959 -9.0453 30.9889 -6.2920 -0.0094 0.3844 -3.9193 -194.9582 -174.8077 -55.3650 -4.7406 -6.6659 4.3487 0 -325.46925 6.399E-9 1.824E-5 1.5815356,-0.7380626,-0.843473,-3.1102293,-1.2692548,-0.4134934 C01 [X(C5H9N1O1)] 0.111478 1.480363 0.5484629 @ 0.000006475 -0.000044502 -0.000020718 0.000005218 -0.000040490 0.000036821 -0.000017792 -0.000002918 -0.000022611 -0.000003583 0.000078705 0.000028560 0.000007056 0.000013356 0.000013882 0.000015207 -0.000027869 -0.000005225 0.000001524 0.000005259 -0.000002339 0.000001442 -0.000008240 0.000001739 -0.000004417 -0.000004485 -0.000002503 -0.000011830 0.000007448 -0.000022533 -0.000000611 -0.000000051 -0.000010608 -0.000001191 0.000002964 0.000001924 0.000004277 0.000009435 0.000002995 0.000000132 0.000005277 -0.000000803 0.000000576 0.000004469 -0.000002291 -0.000002482 0.000001644 0.000003711 90.0596 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,3.3,5.3,7.1/rA:16O1NCC3C3CC3HHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s3;s3;s2;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000069653 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 90.0596 0 1 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,3.3,5.3,7.1/rA:16O1NCC3C3CC3HHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s3;s3;s2;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4537.inp" -scrdir="/scratch/" chk=000069653-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 000069653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 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 (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| 0.000087 0.000029 0.018003 0.005630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.061748e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 288.0478021357 88 204 88 27 27 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,3.3,5.3,7.1/rA:16O1NCC3C3CC3HHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s3;s3;s2;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.328662 0.000000 2.854511 1.478335 0.000000 1.268003 1.389708 2.507192 0.000000 3.710400 2.498628 1.521077 3.436574 0.000000 2.451778 2.467483 3.863674 1.527881 4.687189 0.000000 4.028059 3.543937 2.540890 4.130954 1.355478 5.447228 0.000000 2.399297 2.079795 1.102922 2.558139 2.163920 4.064682 2.659920 0.000000 3.744743 2.110556 1.107855 3.299057 2.170660 4.519791 3.273518 1.793670 0.000000 3.229527 1.020757 2.163833 2.086779 2.942103 2.589345 4.148088 2.992147 2.457535 0.000000 4.521692 2.890868 2.240069 3.995339 1.101208 5.011989 2.126819 3.130090 2.583977 2.957242 0.000000 2.748458 3.207129 4.525169 2.155905 5.540659 1.103335 6.271414 4.549930 5.084429 3.391071 5.953790 0.000000 2.777600 3.181248 4.480026 2.155363 5.029202 1.103800 5.602946 4.646382 5.282446 3.333226 5.334984 1.776735 0.000000 3.369887 2.580965 4.058795 2.216353 4.832561 1.104095 5.783134 4.512934 4.538218 2.252736 4.928096 1.796345 1.795931 0.000000 4.983404 4.456502 3.542684 5.049136 2.144666 6.255362 1.096242 3.753787 4.195452 4.935359 2.474733 7.148701 6.290369 6.533603 0.000000 3.686266 3.810831 2.795150 4.120191 2.141454 5.531771 1.096432 2.454885 3.587826 4.605423 3.112124 6.222341 5.677391 6.050831 1.869304 0.000000 C5H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,3.3,5.3,7.1/rA:16O1NCC3C3CC3HHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s3;s3;s2;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 5.3673208 1.4037633 1.2795948 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= 1830 NPrTT= 9219 LenC2= 1783 LenP2D= 6617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.52D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -325.268593727322 -325.162616531333 0.105977195989 -325.390943320263 -0.228326788930 -325.407440994135 -0.016497673872 -325.460308966838 -0.052867972703 -325.468528822501 -0.008219855663 -325.469094187415 -0.000565364914 -325.469191204074 -0.000097016659 -325.469193838071 -0.000002633997 -325.469250398454 -0.000056560383 -325.469250207843 0.000000190612 -325.469250494502 -0.000000286659 -325.469250502957 -0.000000008455 -325.469250503632 -0.000000000675 -325.469250503660 -0.000000000027 -325.469250503661 -0.000000000001 -325.469250503664 -0.000000000004 -325.469250504 17 3.238425547112e+02 -1.335213499283e+03 3.978538919325e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623850. IVT= 43018 IEndB= 43018 NGot= 939524096 MDV= 931811593 LenX= 931811593 LenY= 931803408 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= 3916 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8616623. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.23D-15 1.96D-09 XBig12= 1.17D+02 6.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.23D-15 1.96D-09 XBig12= 5.03D+01 1.76D+00. 48 vectors produced by pass 2 Test12= 3.23D-15 1.96D-09 XBig12= 1.25D-01 6.04D-02. 48 vectors produced by pass 3 Test12= 3.23D-15 1.96D-09 XBig12= 5.88D-05 1.07D-03. 22 vectors produced by pass 4 Test12= 3.23D-15 1.96D-09 XBig12= 2.78D-09 6.57D-06. 3 vectors produced by pass 5 Test12= 3.23D-15 1.96D-09 XBig12= 8.34D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 217 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.592 4.412 66.905 -1.663 0.758 46.968 102.815 9.582 143.633 -4.741 3.877 70.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT239.500S 2017-06-10T18:13:03.000+02:00 -18.72424 -14.02659 -9.99800 -9.93723 -9.91104 -9.90126 -9.89790 -0.93821 -0.84020 -0.71487 -0.67134 -0.61659 -0.53278 -0.51160 -0.45259 -0.42667 -0.41181 -0.39395 -0.37901 -0.35528 -0.34592 -0.33138 -0.31826 -0.30016 -0.23691 -0.21374 -0.19605 -0.03341 -0.01311 0.05154 0.10279 0.11816 0.11962 0.12273 0.13554 0.15287 0.15709 0.16714 0.17621 0.18328 0.21774 0.22495 0.24816 0.26332 0.26914 0.28656 0.29605 0.30747 0.32524 0.34181 0.36057 0.37534 0.39373 0.40888 0.42662 0.45812 0.50765 0.53571 0.56896 0.59325 0.61139 0.65324 0.69404 0.75245 0.78476 0.82633 0.85652 0.87673 0.91790 0.95240 1.00703 1.02929 1.05883 1.07387 1.10222 1.15583 1.18454 1.22884 1.30776 1.41611 1.65917 22.37339 22.40421 22.58242 22.60641 22.67434 31.46201 41.55077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C H H H H H H H H H -0.276228 -0.359445 -0.450894 0.271908 -0.017454 -0.765993 -0.543663 0.255421 0.221773 0.295296 0.209305 0.254500 0.253892 0.206040 0.215022 0.230521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N C C C C C -0.276228 -0.064148 0.026299 0.271908 0.191851 -0.051562 -0.098120 0.00000 9.39899317e-02 -1.53034297e+00 -3.92392942e-01 7.55921701e+01 4.41188641e+00 6.69049957e+01 -1.66298079e+00 7.57808468e-01 4.69675325e+01 -4.0634 -0.0009 -0.0007 -0.0001 5.2740 11.7338 37.1729 62.2446 80.2508 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 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 37.0386 62.1854 80.2420 129.6877 265.5509 338.7999 386.7939 433.2979 525.2704 585.7158 602.0880 665.6118 842.6920 914.4094 956.0442 964.7691 978.3800 997.7770 1040.6102 1080.6960 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