Gaussian 09 GINC-KIMIK2131 CBGUSER 000080170 EM64L-G09RevD.01 12-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 110.0477 0 1 AuxInfo=1/0/N:5,6,7,8,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:13OO1O1NCCC3C3HHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17358.inp" -scrdir="/scratch/" chk=000080170.chk nprocshared=8 mem=31GB #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 000080170 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 4 5 5 5 5 6 6 6 4 13 7 8 7 8 6 7 9 10 8 11 12 1.3816 0.9723 1.2212 1.2213 1.3586 1.3587 1.5302 1.5049 1.0939 1.0939 1.5048 1.0939 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 7 6 6 6 7 7 9 5 5 5 8 8 11 2 2 4 3 3 4 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 13 7 8 8 7 9 10 9 10 10 8 11 12 11 12 12 4 5 5 4 6 6 100.9762 121.6053 121.6243 116.6793 105.0677 111.3052 111.2681 109.8084 109.8073 109.5002 105.0795 111.2578 111.3076 109.8111 109.8173 109.4849 128.6183 124.8974 106.4819 128.6153 124.9039 106.4781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 1 1 8 8 1 1 7 7 7 7 7 9 9 9 10 10 10 6 6 9 9 10 10 5 5 11 11 12 12 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 2 5 2 5 3 6 3 6 8 11 12 8 11 12 8 11 12 2 4 2 4 2 4 3 4 3 4 3 4 -88.2359 88.1778 0.8707 -178.5781 -175.7118 4.8393 -0.858 178.5682 175.7239 -4.8499 -0.016 -118.7965 118.7978 -118.8109 122.4086 0.0029 118.7582 -0.0223 -122.428 177.9071 -2.618 -62.2975 117.1774 58.1561 -122.3689 -177.9021 2.6445 -58.1545 122.3921 62.2883 -117.165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 13 13 13 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= 1711 NPrTT= 8961 LenC2= 1668 LenP2D= 6496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.58D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00477 0.00533 0.01305 0.01539 0.01700 0.03218 0.04099 0.04137 0.05396 0.05626 0.08678 0.08786 0.08940 0.11537 0.21508 0.22579 0.22675 0.24484 0.24994 0.26046 0.28713 0.30665 0.31870 0.34305 0.34366 0.34373 0.34434 0.43547 0.51956 0.52285 0.54450 0.94835 0.95095 RFO step: Lambda=-4.05300818D-07. 1 2 3 0.00151553 0.00000247 0.00000000 0.00000213 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.68604 1.88548 2.35577 2.35578 2.69238 2.69236 2.93375 2.89646 2.08513 2.08455 2.89645 2.08455 2.08513 1.85559 2.12242 2.12245 2.02296 1.85611 1.96952 1.97342 1.89291 1.90191 1.86810 1.85610 1.97343 1.96951 1.90192 1.89291 1.86810 2.18860 2.24975 1.84471 2.18856 2.24977 1.84473 -1.66914 1.66761 0.18252 -2.97468 3.13947 -0.01774 -0.18253 2.97464 -3.13947 0.01770 -0.00006 -2.08659 2.07316 -2.07330 2.12336 -0.00008 2.08646 -0.00007 -2.12351 3.13509 0.00985 -1.02526 2.13269 1.00258 -2.12266 -3.13503 -0.00975 -1.00251 2.12277 1.02533 -2.13257 0.00018 0.00009 0.00025 0.00025 -0.00006 -0.00006 0.00013 0.00007 -0.00003 0.00000 0.00007 0.00000 -0.00003 -0.00004 -0.00005 -0.00005 0.00010 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00004 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00003 0.00000 0.00002 0.00000 0.00004 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00004 -0.00019 0.00004 0.00004 -0.00035 -0.00035 0.00058 0.00038 -0.00001 0.00000 0.00038 0.00000 -0.00001 -0.00009 -0.00028 -0.00027 -0.00002 -0.00025 0.00007 -0.00025 0.00024 0.00001 0.00019 -0.00025 -0.00025 0.00008 0.00001 0.00025 0.00018 0.00025 -0.00048 0.00023 0.00025 -0.00048 0.00023 -0.00177 0.00173 -0.00040 0.00041 -0.00373 -0.00292 0.00042 -0.00042 0.00376 0.00292 0.00000 0.00029 0.00018 -0.00018 0.00012 0.00000 -0.00030 0.00000 -0.00011 0.00248 0.00162 0.00256 0.00169 0.00292 0.00205 -0.00250 -0.00161 -0.00294 -0.00205 -0.00259 -0.00169 0.00046 0.00027 0.00023 0.00023 0.00009 0.00009 0.00007 -0.00006 -0.00012 0.00001 -0.00006 0.00002 -0.00012 -0.00026 -0.00024 -0.00024 0.00028 0.00009 0.00028 -0.00004 -0.00016 -0.00055 0.00033 0.00009 -0.00004 0.00028 -0.00053 -0.00019 0.00033 -0.00002 0.00026 -0.00024 -0.00002 0.00026 -0.00024 -0.00061 0.00056 0.00015 0.00012 -0.00101 -0.00104 -0.00032 -0.00007 0.00084 0.00109 0.00008 0.00070 0.00008 0.00006 0.00067 0.00005 -0.00056 0.00005 -0.00057 0.00048 0.00052 0.00079 0.00082 0.00079 0.00082 -0.00039 -0.00066 -0.00068 -0.00094 -0.00068 -0.00094 0.00042 0.00009 0.00026 0.00026 -0.00026 -0.00026 0.00065 0.00032 -0.00013 0.00002 0.00032 0.00002 -0.00013 -0.00035 -0.00051 -0.00051 0.00026 -0.00016 0.00036 -0.00029 0.00008 -0.00054 0.00052 -0.00016 -0.00029 0.00036 -0.00052 0.00006 0.00051 0.00024 -0.00022 -0.00001 0.00024 -0.00022 -0.00001 -0.00237 0.00230 -0.00025 0.00054 -0.00475 -0.00396 0.00011 -0.00049 0.00461 0.00401 0.00008 0.00099 0.00025 -0.00012 0.00079 0.00006 -0.00086 0.00005 -0.00068 0.00296 0.00213 0.00334 0.00251 0.00371 0.00288 -0.00290 -0.00226 -0.00363 -0.00300 -0.00326 -0.00263 2.68646 1.88557 2.35603 2.35605 2.69212 2.69210 2.93440 2.89678 2.08500 2.08457 2.89677 2.08457 2.08500 1.85524 2.12191 2.12194 2.02321 1.85595 1.96988 1.97313 1.89299 1.90137 1.86862 1.85594 1.97315 1.96987 1.90141 1.89297 1.86862 2.18884 2.24953 1.84470 2.18880 2.24955 1.84472 -1.67151 1.66990 0.18228 -2.97414 3.13472 -0.02169 -0.18242 2.97415 -3.13486 0.02171 0.00002 -2.08560 2.07341 -2.07341 2.12415 -0.00002 2.08560 -0.00002 -2.12419 3.13805 0.01198 -1.02191 2.13520 1.00629 -2.11978 -3.13792 -0.01201 -1.00614 2.11978 1.02207 -2.13520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000059 0.006766 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.126590e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 4 5 5 5 5 6 6 6 4 13 7 8 7 8 6 7 9 10 8 11 12 1.4214 0.9978 1.2466 1.2466 1.4247 1.4247 1.5525 1.5327 1.1034 1.1031 1.5327 1.1031 1.1034 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 4 1 1 7 6 6 6 7 7 9 5 5 5 8 8 11 2 2 4 3 3 4 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 13 7 8 8 7 9 10 9 10 10 8 11 12 11 12 12 4 5 5 4 6 6 106.3173 121.6055 121.6074 115.9068 106.3474 112.8454 113.0688 108.4557 108.9715 107.0342 106.3467 113.0694 112.8448 108.9722 108.4555 107.0344 125.3975 128.9012 105.6942 125.3954 128.9024 105.6952 -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 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 13 13 1 1 8 8 1 1 7 7 7 7 7 9 9 9 10 10 10 6 6 9 9 10 10 5 5 11 11 12 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 7 8 2 5 2 5 3 6 3 6 8 11 12 8 11 12 8 11 12 2 4 2 4 2 4 3 4 3 4 3 -95.6345 95.5469 10.4579 -170.4367 179.8782 -1.0163 -10.458 170.4343 -179.8782 1.0141 -0.0035 -119.553 118.7831 -118.7911 121.6594 -0.0045 119.5452 -0.0043 -121.6682 179.6272 0.5642 -58.7428 122.1942 57.4436 -121.6194 -179.6239 -0.5585 -57.4396 121.6258 58.7473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.0477 AuxInfo=1/0/N:5,6,7,8,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:13OO1O1NCCC3C3HHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.853583 0.000000 2.853972 4.609300 0.000000 1.381558 2.325579 2.325640 0.000000 3.627674 2.420523 3.593431 2.295818 0.000000 3.627646 3.593261 2.420544 2.295696 1.530200 0.000000 2.392062 1.221209 3.486036 1.358634 1.504904 2.409050 0.000000 2.392315 3.485988 1.221273 1.358670 2.409149 1.504788 2.312900 0.000000 4.272804 2.780423 4.295258 3.015560 1.093872 2.180460 2.139389 3.155199 0.000000 4.316263 2.757052 4.279200 3.050304 1.093870 2.179994 2.139374 3.154474 1.786603 0.000000 4.316543 4.279257 2.757157 3.050428 2.179905 1.093922 3.154614 2.139360 2.931524 2.323600 0.000000 4.272754 4.294977 2.780494 3.015396 2.180429 1.093793 3.154985 2.139341 2.325100 2.931654 1.786413 0.000000 0.972330 3.089883 3.089627 1.834577 3.929604 3.929461 2.715614 2.715454 4.737576 4.408033 4.408186 4.737363 0.000000 3.2458125 2.2393093 1.3548275 -10.03273 -9.93210 -9.93201 -1.08738 -0.99648 -0.99334 -0.89127 -0.74371 -0.66966 -0.61093 -0.59131 -0.50020 -0.46756 -0.43309 -0.42282 -0.40955 -0.39910 -0.37612 -0.37390 -0.36495 -0.32366 -0.29938 -0.26715 -0.24734 -0.22730 -0.07761 -0.02410 -0.00520 0.05047 0.07113 0.09412 0.12160 0.13615 0.14907 0.15049 0.19454 0.22529 0.22753 0.23423 0.23937 0.27326 0.29845 0.32807 0.33392 0.33986 0.36090 0.37816 0.38146 0.39467 0.46140 0.49169 0.51682 0.52696 0.57086 0.58837 0.61123 0.66563 0.70946 0.73838 0.76464 0.77075 0.77932 0.82359 0.85317 0.87909 0.88914 0.90621 0.96205 0.97444 1.04413 1.09002 1.17321 1.30312 1.36554 1.58872 1.64616 1.65082 22.32595 22.43285 22.55205 22.64145 31.39838 41.43007 41.51846 41.52217 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 O|O|O|O|O|O|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 -18.84662 -18.77243 -18.77242 -14.11994 -10.03276 -10.03273 -9.93210 -9.93201 -1.08738 -0.99648 -0.99334 -0.89127 -0.74371 -0.66966 -0.61093 -0.59131 -0.50020 -0.46756 -0.43309 -0.42282 -0.40955 -0.39910 -0.37612 -0.37390 -0.36495 -0.32366 -0.29938 -0.26715 -0.24734 -0.22730 -0.07761 -0.02410 -0.00520 0.05047 0.07113 0.09412 0.12160 0.13615 0.14907 0.15049 0.19454 0.22529 0.22753 0.23423 0.23937 0.27326 0.29845 0.32807 0.33392 0.33986 0.36090 0.37816 0.38146 0.39467 0.46140 0.49169 0.51682 0.52696 0.57086 0.58837 0.61123 0.66563 0.70946 0.73838 0.76464 0.77075 0.77932 0.82359 0.85317 0.87909 0.88914 0.90621 0.96205 0.97444 1.04413 1.09002 1.17321 1.30312 1.36554 1.58872 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0.02877 -0.18445 0.33279 0.14789 0.25693 -0.95523 -0.29301 -0.14832 1.02422 -0.77900 0.24597 0.77128 -0.99182 -0.34685 0.16895 0.92570 0.21952 -0.79766 -0.06598 0.07314 0.82144 -2.15287 0.16178 -0.96047 -0.43503 0.01615 -0.35746 0.31371 -0.10934 0.12605 -0.21228 0.15870 -0.04330 -0.03035 -0.29389 -0.10415 0.27971 0.30775 -0.05788 0.11375 0.02302 -0.98418 -1.12103 -0.28661 -1.00101 1.65535 -0.84253 2.25776 0.34283 0.64803 0.10597 0.16751 0.23957 -0.09173 0.08048 -0.09408 -0.09368 0.01631 0.01482 0.00692 -0.00915 0.00023 0.00006 0.00005 0.00003 -0.00006 -0.00016 -0.00015 0.00000 0.08985 -0.00022 -0.06507 -0.08522 0.08074 0.00003 0.00015 -0.19956 -0.04217 -0.09470 -0.05611 -0.00007 0.02188 -0.00001 0.00014 0.05099 -0.11755 0.00001 0.00009 0.10413 0.00381 0.00000 -0.00004 0.11146 -0.08585 0.11139 0.05845 0.00005 -0.02330 0.01131 -0.00010 0.06418 0.00000 -0.00010 0.06430 0.00802 0.00002 -0.03133 -0.08563 0.00000 -0.10615 -0.00025 0.00018 -0.11220 0.00022 -0.00004 0.00004 0.12647 0.00006 -0.05860 0.01857 -0.17066 0.24269 -0.00009 0.42192 -0.00023 -0.14362 -0.00007 -0.00007 0.79615 -0.20439 0.00016 0.24913 0.00070 -0.79081 0.00152 -0.23725 -0.41377 0.00018 0.12843 0.00011 -0.44378 -0.41334 -0.00044 0.00859 0.00000 0.00465 0.00001 -0.00046 -0.02574 -0.01117 -0.00001 0.00065 -0.00023 -0.00020 -0.00017 0.00002 0.00007 0.00093 0.00000 0.00308 0.00003 0.00931 -0.01938 0.02063 0.00001 0.00007 -0.10810 -0.01922 -0.06282 -0.01487 -0.00004 0.00686 -0.00001 0.00010 0.04204 -0.07656 0.00000 0.00009 0.11149 -0.01224 -0.00001 -0.00012 0.44954 -0.69051 1.12746 0.51446 0.00033 -0.12530 0.06366 -0.00069 0.55153 0.00002 -0.00005 0.08843 -0.16199 0.00021 0.31949 -0.20476 0.00020 -0.50729 -0.00157 0.00014 -0.04688 0.00047 0.00001 -0.00010 -0.10890 -0.00007 -0.16229 -0.40963 -0.14524 -0.21632 0.00009 0.51013 -0.00076 -0.08753 -0.00072 -0.00005 -1.98608 -0.76447 0.00001 -0.47446 -0.00122 0.16058 0.00032 0.02602 0.53438 0.00006 0.29554 -0.00010 0.22675 0.24757 0.00022 -0.01511 -0.00002 -0.04058 -0.00001 0.01647 -0.02277 0.00686 0.00001 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13249 0.85917 0.96897 0.93633 1.41308 0.87336 1.11527 0.50450 0.20828 0.30995 1.13249 0.85918 0.97862 0.83096 1.08181 1.31008 1.00200 0.22391 0.40066 0.34477 1.13249 0.85918 0.97863 0.83100 1.08180 1.31004 1.00201 0.22396 0.40066 0.34478 1.15922 0.83086 0.85291 0.60739 1.04534 0.85797 1.18726 0.02807 0.07089 0.42724 1.17416 0.81425 0.72770 0.61794 0.87994 0.88947 0.95418 0.06004 0.13072 0.27021 1.17416 0.81425 0.72771 0.61791 0.87998 0.88949 0.95419 0.06006 0.13069 0.27017 1.17443 0.81414 0.79660 0.18570 0.86763 0.92521 0.74409 0.05366 0.14082 0.15104 1.17443 0.81414 0.79661 0.18564 0.86760 0.92522 0.74408 0.05366 0.14084 0.15105 0.51072 0.21346 0.51146 0.22060 0.51144 0.22067 0.51074 0.21338 0.49256 0.13358 0.0007 -2.8847 -1.6147 3.3059 -63.4326 -40.7380 -41.2817 -0.0001 0.0000 -4.6281 -14.9485 7.7461 7.2025 -0.0001 0.0000 -4.6281 -0.0054 5.5601 -0.0892 0.0027 -7.9359 2.3208 -0.0014 3.4084 -9.9397 -0.0008 -665.0462 -394.4729 -50.9979 -0.0096 0.0006 0.0022 -20.7670 0.0005 -0.9615 -159.0945 -93.8371 -62.4596 1.1829 -0.0011 0.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:5,6,7,8,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:13OO1O1NCCC3C3HHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.905315 0.000000 2.905311 4.717777 0.000000 1.421390 2.375199 2.375177 0.000000 3.720783 2.510613 3.691533 2.358097 0.000000 3.720791 3.691538 2.510625 2.358102 1.552474 0.000000 2.484520 1.246621 3.598437 1.424744 1.532741 2.469609 0.000000 2.484536 3.598442 1.246628 1.424737 2.469592 1.532735 2.415268 0.000000 4.354144 2.843346 4.410365 3.106111 1.103404 2.226614 2.153506 3.233682 0.000000 4.437840 2.844572 4.415191 3.107010 1.103098 2.229139 2.159965 3.240801 1.774104 0.000000 4.437903 4.415264 2.844577 3.107063 2.229146 1.103097 3.240876 2.159968 2.995058 2.416950 0.000000 4.354095 4.410296 2.843382 3.106066 2.226608 1.103405 3.233637 2.153499 2.409249 2.995093 1.774105 0.000000 0.997755 3.236917 3.235845 1.952631 4.182138 4.181888 2.934627 2.934041 4.962672 4.705972 4.705688 4.962294 0.000000 3.0602059 2.1283264 1.2815208 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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1711 NPrTT= 8961 LenC2= 1666 LenP2D= 6429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.31D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -435.023876041892 -434.730807048964 0.293068992928 -435.079138087188 -0.348331038224 -435.279485647864 -0.200347560675 -435.279561262749 -0.000075614885 -435.279911513349 -0.000350250601 -435.279939821981 -0.000028308631 -435.279942178268 -0.000002356288 -435.279942531364 -0.000000353096 -435.279903372491 0.000039158873 -435.279903459167 -0.000000086676 -435.279903449196 0.000000009972 -435.279903534013 -0.000000084817 -435.279903535714 -0.000000001702 -435.279903535797 -0.000000000083 -435.279903535801 -0.000000000004 -435.279903535807 -0.000000000006 -435.279903536 17 4.342720122785e+02 -1.780055874567e+03 5.308192631419e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341932. IVT= 44136 IEndB= 44136 NGot= 4160749568 MDV= 4152318873 LenX= 4152318873 LenY= 4152310332 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.56903725e-04 -1.13494179e+00 -6.35288997e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 7 6 6 6 6 1 1 1 1 1 0.000013526 0.021249721 0.013664572 -0.039956638 0.026054391 -0.003294471 0.039862963 0.026016181 -0.003307560 0.000000423 0.023104945 0.002675407 0.005522547 -0.012703689 -0.000385107 -0.005516649 -0.012811924 -0.000503024 -0.014787520 -0.040835922 0.005483162 0.014842937 -0.040710717 0.005530063 -0.006629586 -0.002269422 0.002052598 -0.006620968 -0.002686772 -0.001730461 0.006618479 -0.002662450 -0.001711605 0.006644103 -0.002273562 0.002110581 0.000006382 0.020529219 -0.020584156 0.040835922 0.016804961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -435.296330074963 -435.296395085346 -0.000065010383 -435.296386196053 0.000008889293 -435.296396702670 -0.000010506617 -435.296396896657 -0.000000193987 -435.296396956717 -0.000000060059 -435.296396957391 -0.000000000675 -435.296396957406 -0.000000000015 -435.296396957414 -0.000000000008 -435.296396957417 -0.000000000003 -435.296396957 10 4.334674790286e+02 -1.759359342723e+03 5.211396866375e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341932. IVT= 44136 IEndB= 44136 NGot= 4160749568 MDV= 4152318873 LenX= 4152318873 LenY= 4152310332 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= 4095 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 O O O O O O 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 -18.841454 -18.776401 -18.776394 -14.113482 -10.038547 -10.038526 -9.944160 -9.944090 -1.045782 -0.981041 -0.976299 -0.859911 -0.735375 -0.658878 -0.588946 -0.574515 -0.481826 -0.458800 -0.426136 -0.421499 -0.404557 -0.392272 -0.375848 -0.375560 -0.355426 -0.322245 -0.290102 -0.258174 -0.252618 -0.227174 -0.083429 -0.040319 -0.019319 0.048218 0.072220 0.079778 0.103819 0.122734 0.132318 0.137355 0.195318 0.210359 0.226930 0.231659 0.233901 0.244869 0.299593 0.317770 0.326484 0.326782 0.334129 0.368341 0.372297 0.383391 0.450949 0.464328 0.493658 0.528122 0.558279 0.579735 0.617609 0.670994 0.720390 0.720923 0.763125 0.764154 0.779540 0.815376 0.852273 0.873592 0.891370 0.902860 0.906195 0.967499 1.026637 1.083294 1.144226 1.307231 1.363484 1.569783 1.623681 1.653197 22.308777 22.420790 22.537615 22.621340 31.396175 41.418672 41.505858 41.518473 29.118465 29.117093 29.117088 22.045359 15.956368 15.958600 15.957240 15.955060 2.380018 2.667016 2.724581 2.125831 1.697548 1.829767 1.620117 1.844092 1.275808 1.524204 1.815622 1.755187 1.788682 1.291182 2.219872 1.828790 1.980163 1.627793 2.458577 2.279996 2.361900 2.411720 2.204866 2.352741 2.454513 1.965933 1.206376 1.327807 1.925497 1.397770 2.195236 1.758629 1.034426 1.791051 1.713038 1.204107 1.186046 2.069970 1.108607 2.154603 1.703981 2.980001 1.558256 2.052083 1.954704 1.037801 2.577349 3.115731 3.003844 2.422615 2.864262 2.152604 2.221800 1.982783 2.844270 2.464495 2.621121 2.421789 2.632737 3.221068 2.631667 2.739343 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-0.14217 -0.00003 -0.17393 0.17282 -0.16430 -0.24928 0.00004 -0.02860 0.46665 0.58599 -0.00201 -0.00079 -1.86955 -0.40258 -0.00151 -0.59878 0.13005 -0.00078 0.00045 -0.05254 0.35456 0.00029 0.19551 -0.00025 0.20971 0.12729 -0.00010 -0.01553 -0.00002 -0.03343 -0.00002 0.00726 -0.02714 0.00345 -0.00001 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13255 0.85917 0.96942 0.93904 1.40582 0.84800 1.11919 0.52005 0.19937 0.35030 1.13255 0.85912 0.98209 0.84422 1.08096 1.28548 1.00294 0.24234 0.39711 0.35406 1.13255 0.85912 0.98208 0.84422 1.08100 1.28543 1.00295 0.24238 0.39708 0.35407 1.15941 0.83081 0.85033 0.67750 1.01047 0.82107 1.17124 0.07541 0.09104 0.44188 1.17422 0.81428 0.72653 0.64310 0.86866 0.87476 0.95033 0.06568 0.12683 0.25501 1.17422 0.81428 0.72653 0.64310 0.86868 0.87475 0.95033 0.06569 0.12681 0.25500 1.17459 0.81416 0.79884 0.23016 0.84275 0.90095 0.72399 0.04378 0.11996 0.16175 1.17459 0.81416 0.79884 0.23015 0.84274 0.90097 0.72399 0.04379 0.11997 0.16176 0.50605 0.22402 0.50690 0.22514 0.50690 0.22514 0.50605 0.22401 0.47722 0.14398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C H H H H H -0.342914 -0.180873 -0.180901 -0.129164 -0.499408 -0.499400 0.189044 0.189029 0.269929 0.267960 0.267955 0.269935 0.378806 0.00000 5.74841836e-04 -1.19279272e+00 -6.14541478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0015 -3.0318 -1.5620 3.4105 -63.1523 -38.7264 -42.1055 0.0014 -0.0010 -4.8739 -15.1576 9.2683 5.8893 0.0014 -0.0010 -4.8739 0.0081 10.8832 2.0848 0.0081 -9.6854 2.4193 0.0020 3.3041 -11.1019 -0.0023 -698.4882 -395.9485 -52.4297 -0.0210 -0.0043 0.0114 -24.4278 -0.0030 0.3184 -165.5713 -98.2673 -66.3302 1.8097 -0.0066 -0.0016 0 -435.296397 3.472E-9 1.2E-4 -11.2692807,6.8907553,4.3785254,0.0010772,-0.0007691,-3.6236598 C01 [X(C4H5N1O3)] 0.0005748 -1.1927927 -0.6145415 @ -0.000000744 0.000161459 0.000119489 -0.000234455 0.000083601 0.000066485 0.000234453 0.000083733 0.000062746 0.000000743 -0.000363042 -0.000054285 -0.000126353 -0.000145473 0.000113927 0.000126238 -0.000144700 0.000110390 0.000226574 0.000074154 -0.000106595 -0.000227202 0.000073751 -0.000096160 0.000005576 0.000027488 -0.000020214 0.000012376 0.000054946 -0.000041359 -0.000012630 0.000053808 -0.000041595 -0.000004989 0.000028352 -0.000020467 0.000000413 0.000011925 -0.000092363 110.0477 AuxInfo=1/0/N:5,6,7,8,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:13OO1O1NCCC3C3HHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000080170 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H5NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.0477 0 1 AuxInfo=1/0/N:5,6,7,8,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:13OO1O1NCCC3C3HHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7343.inp" -scrdir="/scratch/" chk=000080170-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 000080170 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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 (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| 0.000362 0.000119 0.007021 0.001971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.234563e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 369.4557620798 90 212 90 30 30 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:5,6,7,8,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:13OO1O1NCCC3C3HHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.905315 0.000000 2.905311 4.717777 0.000000 1.421390 2.375199 2.375177 0.000000 3.720783 2.510613 3.691534 2.358098 0.000000 3.720791 3.691538 2.510626 2.358102 1.552474 0.000000 2.484520 1.246620 3.598438 1.424744 1.532742 2.469609 0.000000 2.484536 3.598441 1.246628 1.424737 2.469592 1.532735 2.415268 0.000000 4.354144 2.843346 4.410366 3.106111 1.103404 2.226614 2.153506 3.233682 0.000000 4.437841 2.844572 4.415192 3.107010 1.103097 2.229139 2.159965 3.240801 1.774103 0.000000 4.437903 4.415264 2.844577 3.107063 2.229146 1.103096 3.240877 2.159968 2.995059 2.416950 0.000000 4.354096 4.410296 2.843383 3.106067 2.226609 1.103406 3.233637 2.153499 2.409249 2.995094 1.774105 0.000000 0.997754 3.236917 3.235845 1.952630 4.182138 4.181888 2.934627 2.934041 4.962671 4.705972 4.705688 4.962294 0.000000 C4H5NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:5,6,7,8,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.1,7.1/rA:13OO1O1NCCC3C3HHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;; 3.0602054 2.1283262 1.2815206 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= 1711 NPrTT= 8961 LenC2= 1666 LenP2D= 6429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.31D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -435.037025257089 -434.613692017765 0.423333239325 -435.007938011775 -0.394245994010 -435.294090959071 -0.286152947296 -435.295721726514 -0.001630767443 -435.296299369031 -0.000577642517 -435.296379460072 -0.000080091041 -435.296384323758 -0.000004863686 -435.296397884762 -0.000013561003 -435.296397499962 0.000000384799 -435.296398051276 -0.000000551314 -435.296398059884 -0.000000008607 -435.296398080854 -0.000000020971 -435.296398081506 -0.000000000652 -435.296398081531 -0.000000000025 -435.296398081538 -0.000000000007 -435.296398081541 -0.000000000002 -435.296398082 17 4.334674659686e+02 -1.759359277278e+03 5.211396511486e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341900. IVT= 44104 IEndB= 44104 NGot= 939524096 MDV= 931093433 LenX= 931093433 LenY= 931084892 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= 4095 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9328371. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.29D-15 2.38D-09 XBig12= 1.64D+02 1.09D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.29D-15 2.38D-09 XBig12= 8.16D+01 2.73D+00. 39 vectors produced by pass 2 Test12= 4.29D-15 2.38D-09 XBig12= 3.47D-01 1.30D-01. 39 vectors produced by pass 3 Test12= 4.29D-15 2.38D-09 XBig12= 3.15D-04 4.28D-03. 31 vectors produced by pass 4 Test12= 4.29D-15 2.38D-09 XBig12= 6.94D-08 3.94D-05. 6 vectors produced by pass 5 Test12= 4.29D-15 2.38D-09 XBig12= 1.07D-11 4.54D-07. 1 vectors produced by pass 6 Test12= 4.29D-15 2.38D-09 XBig12= 6.19D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 194 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.089 -0.001 63.924 -0.002 1.663 36.117 164.646 0.003 102.825 -0.004 1.475 57.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT205.600S 2017-06-12T01:47:17.000+02:00 -18.84145 -18.77640 -18.77639 -14.11348 -10.03855 -10.03853 -9.94416 -9.94409 -1.04578 -0.98104 -0.97630 -0.85991 -0.73538 -0.65888 -0.58895 -0.57452 -0.48183 -0.45880 -0.42614 -0.42150 -0.40456 -0.39227 -0.37585 -0.37556 -0.35543 -0.32225 -0.29010 -0.25817 -0.25262 -0.22717 -0.08343 -0.04032 -0.01932 0.04822 0.07222 0.07978 0.10382 0.12273 0.13231 0.13735 0.19531 0.21035 0.22693 0.23166 0.23388 0.24487 0.29959 0.31775 0.32647 0.32678 0.33413 0.36833 0.37229 0.38337 0.45095 0.46432 0.49366 0.52812 0.55828 0.57974 0.61761 0.67099 0.72038 0.72092 0.76312 0.76415 0.77954 0.81538 0.85227 0.87358 0.89137 0.90286 0.90619 0.96749 1.02663 1.08329 1.14422 1.30722 1.36348 1.56978 1.62367 1.65320 22.30878 22.42079 22.53762 22.62134 31.39617 41.41867 41.50586 41.51847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C H H H H H -0.342914 -0.180859 -0.180888 -0.129130 -0.499411 -0.499404 0.189005 0.188991 0.269930 0.267969 0.267964 0.269937 0.378810 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O N C C C C 0.035896 -0.180859 -0.180888 -0.129130 0.038487 0.038497 0.189005 0.188991 0.00000 -3.79046865e-04 -1.17360735e+00 6.50482313e-01 7.50888735e+01 -7.54807439e-04 6.39236656e+01 -2.01838351e-03 1.66291989e+00 3.61167386e+01 -107.5182 -16.2121 -11.5012 -10.8295 0.0001 0.0007 0.0009 82.2800 110.5145 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 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 -107.5116 82.2669 110.5143 224.1623 278.9502 337.6095 539.4523 546.5180 552.3270 564.2031 633.1566 671.5887 819.9518 994.2090 1007.2221 1013.2143 1037.7180 1144.7779 1159.8242 1208.4171 1212.5150 1279.4100 1295.2799 1375.7354 1438.2258 1456.0522 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