Gaussian 09 GINC-KIMIK2022 CBGUSER 000242454 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.077 0 1 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s1s2s4;s3s4;s4;s5;s2;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17818.inp" -scrdir="/scratch/" chk=000242454.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 000242454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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 1 2 2 2 3 3 4 4 4 5 7 8 8 8 9 9 9 6 5 6 10 5 7 6 7 8 9 11 12 13 14 15 16 17 1.214 1.4069 1.4483 1.0234 1.3294 1.3969 1.4654 1.3673 1.4875 1.4905 1.0972 1.1024 1.0965 1.1024 1.0969 1.1055 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 6 6 7 2 2 3 1 1 2 3 3 4 4 4 4 12 12 13 5 5 5 15 15 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 10 10 7 7 8 8 3 9 9 2 4 4 4 11 11 12 13 14 13 14 14 15 16 17 16 17 17 121.8162 120.8933 117.2906 118.7963 120.0188 116.4314 123.5498 121.8061 118.0624 120.1315 116.3593 129.5565 114.0842 123.4785 113.7463 122.7752 111.0426 112.8181 111.0439 107.6891 106.2568 107.6892 114.3007 110.6238 110.6245 107.5975 107.6097 105.6606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 5 5 10 10 7 7 5 5 7 7 8 8 6 6 8 8 6 6 6 7 7 7 2 2 2 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 5 5 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 9 3 9 1 4 1 4 2 9 4 11 1 2 1 2 3 11 3 11 12 13 14 12 13 14 15 16 17 15 16 17 -0.0178 -179.9516 179.9727 0.039 -179.9748 -0.0119 0.0343 179.9972 0.03 179.9624 -0.0118 179.9784 179.9859 0.029 -0.0208 -179.9777 -0.0188 179.9919 179.9883 -0.001 -58.9908 -179.9927 59.0043 121.0023 0.0004 -121.0026 -0.4532 -122.079 121.1891 179.6119 57.9861 -58.7458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2411 LenP2D= 8917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.96D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00891 0.00931 0.01159 0.01291 0.01351 0.01446 0.01496 0.01905 0.02190 0.02328 0.07173 0.07230 0.07458 0.07578 0.15206 0.16000 0.16000 0.16000 0.16000 0.16004 0.16054 0.16216 0.21502 0.23329 0.24172 0.25000 0.25168 0.27493 0.32284 0.33088 0.33148 0.33422 0.33428 0.33560 0.33823 0.34017 0.34065 0.34213 0.36872 0.42894 0.43975 0.45081 0.50821 0.57329 0.82431 RFO step: Lambda=-1.52000600D-06. 1 2 3 0.00173310 0.00000620 0.00000000 0.00000655 0.00000436 0.00000436 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.39659 2.62044 2.71105 1.93915 2.52033 2.63891 2.77236 2.62704 2.84752 2.85431 2.07117 2.08924 2.08472 2.08924 2.08471 2.08466 2.08486 2.17616 2.10005 2.00697 2.04173 2.06733 2.05200 2.16386 2.12074 2.06571 2.09674 2.09568 2.21444 1.97306 2.18735 1.99989 2.09595 1.93123 1.94387 1.93118 1.90149 1.85196 1.90149 1.96140 1.91567 1.91606 1.89932 1.89896 1.87005 -0.00055 -3.14139 3.14124 0.00041 3.13970 0.00135 -0.00209 -3.14044 -0.00032 3.14051 0.00027 -3.14114 -3.13940 -0.00132 0.00245 3.14053 0.00061 -3.14117 -3.14126 0.00014 -1.02400 3.14136 1.02357 2.11787 0.00004 -2.11775 -0.00912 -2.12522 2.10680 3.13322 1.01712 -1.03405 0.00026 0.00017 -0.00001 -0.00004 0.00011 0.00006 -0.00015 -0.00005 -0.00020 -0.00031 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00014 0.00010 0.00005 0.00020 -0.00004 0.00010 -0.00006 -0.00015 0.00015 0.00000 -0.00014 -0.00011 0.00025 -0.00011 -0.00003 0.00015 0.00003 0.00007 0.00005 -0.00005 -0.00004 -0.00006 0.00013 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00008 -0.00006 0.00008 -0.00005 0.00002 0.00002 -0.00001 -0.00002 -0.00008 0.00007 -0.00009 0.00006 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00016 -0.00003 -0.00029 -0.00001 0.00007 -0.00005 -0.00014 0.00004 -0.00004 0.00006 0.00001 -0.00002 -0.00006 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00007 -0.00004 -0.00004 -0.00010 0.00011 -0.00001 -0.00002 0.00010 -0.00008 -0.00013 -0.00003 0.00016 0.00002 0.00003 -0.00006 -0.00004 -0.00005 -0.00004 0.00005 0.00002 0.00005 -0.00005 -0.00003 -0.00003 0.00003 0.00003 0.00006 -0.00003 -0.00002 -0.00002 -0.00001 -0.00007 0.00006 -0.00008 0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00009 -0.00005 0.00009 -0.00005 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00005 -0.00002 0.00000 -0.00004 0.00061 0.00030 -0.00047 -0.00009 0.00032 0.00007 -0.00060 -0.00001 -0.00060 -0.00080 0.00006 -0.00006 -0.00013 -0.00006 0.00002 0.00001 0.00003 -0.00057 0.00053 0.00005 0.00082 -0.00038 0.00061 -0.00023 -0.00055 0.00068 -0.00013 -0.00064 -0.00050 0.00117 -0.00048 -0.00022 0.00070 0.00009 0.00038 0.00022 -0.00022 -0.00028 -0.00023 0.00080 -0.00028 -0.00023 -0.00010 -0.00009 -0.00015 0.00203 0.00177 0.00104 0.00078 0.00648 -0.00482 0.00742 -0.00388 0.00101 0.00128 -0.00080 -0.00168 -0.00750 0.00472 -0.00820 0.00403 -0.00230 -0.00137 -0.00155 -0.00062 0.00041 0.00036 0.00025 -0.00033 -0.00037 -0.00049 -0.00055 -0.00076 -0.00028 -0.00080 -0.00102 -0.00054 0.00078 0.00028 -0.00076 -0.00010 0.00038 0.00001 -0.00073 0.00003 -0.00063 -0.00074 0.00007 -0.00008 -0.00019 -0.00008 -0.00001 -0.00001 0.00001 -0.00059 0.00059 0.00000 0.00078 -0.00048 0.00072 -0.00024 -0.00056 0.00078 -0.00021 -0.00079 -0.00055 0.00131 -0.00046 -0.00019 0.00064 0.00006 0.00034 0.00018 -0.00017 -0.00026 -0.00018 0.00075 -0.00031 -0.00026 -0.00007 -0.00006 -0.00009 0.00200 0.00175 0.00103 0.00078 0.00641 -0.00477 0.00734 -0.00384 0.00100 0.00126 -0.00079 -0.00166 -0.00742 0.00467 -0.00811 0.00398 -0.00227 -0.00135 -0.00153 -0.00062 0.00041 0.00036 0.00023 -0.00032 -0.00037 -0.00050 -0.00057 -0.00077 -0.00033 -0.00082 -0.00102 -0.00058 2.39737 2.62072 2.71029 1.93905 2.52071 2.63892 2.77162 2.62707 2.84689 2.85357 2.07124 2.08917 2.08453 2.08917 2.08470 2.08465 2.08487 2.17557 2.10064 2.00697 2.04251 2.06684 2.05272 2.16362 2.12017 2.06648 2.09653 2.09489 2.21389 1.97437 2.18690 1.99970 2.09659 1.93129 1.94421 1.93136 1.90133 1.85170 1.90131 1.96215 1.91536 1.91580 1.89925 1.89890 1.86997 0.00145 -3.13964 -3.14092 0.00118 -3.13708 -0.00342 0.00525 3.13891 0.00069 -3.14142 -0.00053 3.14038 3.13637 0.00335 -0.00565 -3.13867 -0.00165 3.14066 3.14040 -0.00047 -1.02359 -3.14147 1.02380 2.11755 -0.00033 -2.11825 -0.00969 -2.12599 2.10647 3.13240 1.01610 -1.03463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000090 0.008822 0.001732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.053844e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 4 4 4 5 7 8 8 8 9 9 9 6 5 6 10 5 7 6 7 8 9 11 12 13 14 15 16 17 1.2682 1.3867 1.4346 1.0262 1.3337 1.3964 1.4671 1.3902 1.5068 1.5104 1.096 1.1056 1.1032 1.1056 1.1032 1.1032 1.1033 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-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 5 5 6 5 6 6 7 2 2 3 1 1 2 3 3 4 4 4 4 12 12 13 5 5 5 15 15 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 10 10 7 7 8 8 3 9 9 2 4 4 4 11 11 12 13 14 13 14 14 15 16 17 16 17 17 124.685 120.3242 114.9908 116.9828 118.4491 117.571 123.9799 121.5093 118.3562 120.1345 120.0737 126.8781 113.0479 125.326 114.585 120.0889 110.6514 111.3756 110.6484 108.9476 106.1094 108.9476 112.3802 109.76 109.7823 108.8229 108.8023 107.1462 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 10 10 5 5 10 10 7 7 5 5 7 7 8 8 6 6 8 8 6 6 6 7 7 7 2 2 2 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 5 5 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 3 9 3 9 1 4 1 4 2 9 4 11 1 2 1 2 3 11 3 11 12 13 14 12 13 14 15 16 17 15 16 -0.0317 -179.9884 -180.02 0.0233 -180.1086 0.0774 -0.1197 180.0663 -0.0182 -180.0623 0.0153 180.0259 180.1258 -0.0755 0.1407 -180.0606 0.0352 180.024 180.0193 0.0081 -58.671 -180.0135 58.646 121.3448 0.0022 -121.3382 -0.5224 -121.766 120.7107 179.5203 58.2767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.077 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s1s2s4;s3s4;s4;s5;s2;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.265626 0.000000 4.079697 2.391291 0.000000 2.426378 2.444865 2.434808 0.000000 3.558291 1.406882 1.329440 2.791684 0.000000 1.214050 1.448349 2.872896 1.465408 2.495099 0.000000 3.610510 2.743985 1.396944 1.367319 2.346920 2.453935 0.000000 2.927606 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0.03798 0.00762 -0.00563 -0.00760 -0.00336 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 17 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|17 H 1S|2S 1.13241 0.85926 0.96960 0.83099 1.23797 1.14229 1.03897 0.36964 0.26632 0.37158 1.15929 0.83096 0.83899 0.73788 0.98932 0.98638 1.11050 0.11440 0.18761 0.46966 1.15969 0.83041 0.88342 0.72529 1.02346 1.03944 0.88721 0.09080 0.09254 0.29915 1.17433 0.81408 0.75818 0.34858 0.92763 0.89252 0.79376 -0.09632 -0.12363 0.23379 1.17449 0.81424 0.78454 0.27352 0.90512 0.85490 0.75953 -0.03780 0.08272 0.18153 1.17448 0.81394 0.79079 0.21254 0.81707 0.93395 0.76960 0.07839 0.13280 0.16387 1.17443 0.81406 0.76593 0.50723 0.86073 0.97094 0.75453 0.14965 0.19379 0.22050 1.17415 0.81433 0.72352 0.73153 0.87651 0.93846 0.93570 0.14235 0.21526 0.23471 1.17415 0.81432 0.72617 0.70862 0.87398 0.93600 0.94376 0.13636 0.20237 0.24026 0.48775 0.18488 0.51503 0.23099 0.50650 0.24810 0.51245 0.26698 0.50650 0.24809 0.51198 0.27028 0.50252 0.23617 0.50255 0.23632 -2.1991 -0.2161 0.0004 2.2097 -48.7003 -56.0292 -53.5490 -12.9020 0.0231 0.0120 4.0592 -3.2697 -0.7895 -12.9020 0.0231 0.0120 -15.7869 -3.3739 -0.0401 -7.5132 -1.5510 0.0072 0.4694 2.2313 0.0320 0.0196 -1007.7612 -441.7148 -65.5835 -5.3364 0.2803 -33.2084 0.3444 0.2770 0.3481 -277.7278 -180.7423 -91.6763 0.1693 0.1632 13.5075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s1s2s4;s3s4;s4;s5;s2;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.343078 0.000000 4.164650 2.373768 0.000000 2.448219 2.420417 2.475415 0.000000 3.630824 1.386679 1.333700 2.805940 0.000000 1.268220 1.434627 2.900427 1.467068 2.499037 0.000000 3.654787 2.692748 1.396449 1.390172 2.327851 2.455195 0.000000 2.943170 3.805971 3.866146 1.506842 4.312773 2.543470 2.558259 0.000000 4.827417 2.488747 2.466339 4.315753 1.510437 3.850141 3.732971 5.822555 0.000000 2.509266 1.026157 3.295638 3.341325 2.100654 2.086874 3.718902 4.616809 2.659393 0.000000 4.586095 3.787120 2.103533 2.159067 3.288559 3.459988 1.096016 2.798088 4.568561 4.813169 0.000000 2.920308 4.153048 4.507157 2.160548 4.816235 2.827914 3.284622 1.105581 6.294524 4.848595 3.572213 0.000000 4.027404 4.588009 4.085031 2.167799 4.823007 3.480805 2.688829 1.103184 6.314694 5.488226 2.470594 1.797603 0.000000 2.921453 4.153482 4.507239 2.160510 4.816589 2.827690 3.284552 1.105581 6.295308 4.849294 3.572065 1.767182 1.797603 0.000000 4.773848 2.596828 3.388855 4.823205 2.183415 4.030939 4.511244 6.301439 1.103179 2.320674 5.449364 6.680727 6.936502 6.679329 0.000000 5.510274 3.219107 2.768848 4.813978 2.150585 4.497693 4.079832 6.295186 1.103152 3.435244 4.785787 6.912849 6.694784 6.684153 1.794227 0.000000 5.502333 3.213229 2.775499 4.813204 2.150951 4.492958 4.083628 6.294058 1.103262 3.425668 4.791969 6.679683 6.695904 6.912522 1.794085 1.775314 0.000000 3.0726767 1.3261466 0.9372067 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2409 LenP2D= 8905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.06D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -417.413432785372 -417.467986291171 -0.054553505799 -417.539514899191 -0.071528608020 -417.180740296288 0.358774602903 -417.617300470529 -0.436560174241 -417.639524590270 -0.022224119741 -417.641698548303 -0.002173958033 -417.641853547090 -0.000154998787 -417.641862528188 -0.000008981098 -417.641865218629 -0.000002690441 -417.641886775080 -0.000021556451 -417.641886609511 0.000000165569 -417.641886867877 -0.000000258366 -417.641886886407 -0.000000018530 -417.641886898001 -0.000000011593 -417.641886898298 -0.000000000298 -417.641886898320 -0.000000000022 -417.641886898330 -0.000000000010 -417.641886898 18 4.159786063475e+02 -1.835453950294e+03 5.711087326189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082893. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.65208793e-01 -8.50094338e-02 1.45019191e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.057598672 0.055465445 -0.000158662 -0.009203129 -0.031926407 0.000053401 -0.004843646 -0.004114894 0.000058177 0.010563398 0.007230880 -0.000052353 0.013782999 0.010845230 -0.000085481 -0.055884555 -0.036374862 0.000176519 -0.019666060 -0.004961969 0.000021236 0.012054621 -0.000022530 -0.000009186 -0.015814912 -0.002991503 0.000051612 0.001794128 0.001544088 0.000006156 0.002611709 0.002011760 -0.000008035 0.001334801 0.002053431 -0.001424715 -0.001569377 -0.004924708 0.000010539 0.001334309 0.002059762 0.001417119 0.002230401 0.004799408 0.000006993 0.001866038 -0.000354416 0.000050576 0.001810604 -0.000338716 -0.000113895 0.057598672 0.016188947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -417.648903740890 -417.648909697158 -0.000005956267 -417.648887432668 0.000022264490 -417.648939991272 -0.000052558604 -417.648942128058 -0.000002136786 -417.648942245028 -0.000000116970 -417.648942268440 -0.000000023412 -417.648942270321 -0.000000001881 -417.648942270390 -0.000000000069 -417.648942270416 -0.000000000026 -417.648942270407 0.000000000008 -417.648942270 11 4.157045740026e+02 -1.829672853556e+03 5.683530006622e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082408. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 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 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 -18.739116 -14.067161 -14.005578 -10.011098 -10.005214 -9.948559 -9.930276 -9.920991 -9.896734 -0.960364 -0.912156 -0.831853 -0.746747 -0.693968 -0.625989 -0.608277 -0.575045 -0.502289 -0.485574 -0.433178 -0.426473 -0.390806 -0.387560 -0.380293 -0.357949 -0.357531 -0.350631 -0.338904 -0.319700 -0.278470 -0.225904 -0.213578 -0.208816 -0.079565 -0.046709 0.044778 0.062722 0.086869 0.097625 0.116431 0.128043 0.136820 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94 95 96 97 98 99 100 101 102 103 104 105 106 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 -18.73912 -14.06716 -14.00558 -10.01110 -10.00521 -9.94856 -9.93028 -9.92099 -9.89673 -0.96036 -0.91216 -0.83185 -0.74675 -0.69397 -0.62599 -0.60828 -0.57504 -0.50229 -0.48557 -0.43318 -0.42647 -0.39081 -0.38756 -0.38029 -0.35795 -0.35753 -0.35063 -0.33890 -0.31970 -0.27847 -0.22590 -0.21358 -0.20882 -0.07956 -0.04671 0.04478 0.06272 0.08687 0.09763 0.11643 0.12804 0.13682 0.14850 0.15720 0.15942 0.17230 0.17550 0.19413 0.22534 0.22576 0.23368 0.24235 0.24528 0.25991 0.28359 0.29833 0.30908 0.32369 0.34958 0.35113 0.35640 0.36105 0.39689 0.40386 0.43006 0.44185 0.46219 0.50320 0.51945 0.53825 0.56016 0.57879 0.65811 0.66019 0.68306 0.73496 0.78604 0.78972 0.81238 0.83847 0.84623 0.86850 0.91497 0.93029 0.99317 1.00584 1.04171 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 17 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|17 H 1S|2S 1.13252 0.85918 0.97337 0.85605 1.20146 1.13242 1.04142 0.37643 0.29582 0.38902 1.15925 0.83099 0.83904 0.72579 0.99323 0.99664 1.11025 0.09765 0.18274 0.46031 1.15973 0.83036 0.88686 0.73504 1.01661 1.03894 0.88347 0.08381 0.09454 0.29667 1.17439 0.81410 0.75826 0.37107 0.91934 0.88879 0.77970 -0.09446 -0.12257 0.23546 1.17448 0.81425 0.78376 0.27840 0.90232 0.85753 0.76179 -0.03682 0.08951 0.18046 1.17452 0.81399 0.78770 0.23961 0.81034 0.92251 0.76272 0.08345 0.13038 0.17730 1.17444 0.81407 0.76645 0.50953 0.85880 0.96883 0.75040 0.14038 0.19943 0.22637 1.17418 0.81435 0.72373 0.73281 0.86613 0.93414 0.93509 0.14199 0.20900 0.23461 1.17417 0.81433 0.72654 0.71172 0.86449 0.93248 0.94596 0.13580 0.19460 0.23760 0.48684 0.18192 0.51586 0.23489 0.50473 0.24871 0.50995 0.27626 0.50474 0.24874 0.50991 0.27682 0.50343 0.23459 0.50343 0.23485 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C H H H H H H H H -0.257710 -0.395898 -0.026032 0.275923 0.194330 0.097467 -0.408707 -0.766026 -0.737694 0.331240 0.249259 0.246564 0.213789 0.246518 0.213264 0.261985 0.261727 0.00000 -9.88084647e-01 -1.41632155e-01 6.66378642e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5115 -0.3600 0.0017 2.5371 -48.8927 -56.8752 -53.6722 -13.3913 0.0314 0.0194 4.2540 -3.7285 -0.5255 -13.3913 0.0314 0.0194 -16.0370 -4.2708 -0.0827 -8.1362 -2.1777 -0.0093 0.0857 2.2021 0.0292 0.0299 -1027.2690 -451.1798 -65.9140 -8.5809 0.3339 -39.1130 0.4322 0.3188 0.4082 -283.8692 -183.3432 -92.5043 0.1929 0.1875 12.1170 0 -417.6489423 3.635E-9 1.883E-4 3.1627509,-2.7720491,-0.3907018,-9.9560744,0.0233795,0.0144371 C01 [X(C6H8N2O1)] -0.9880846 -0.1416322 0.0006664 @ 0.000157761 0.000209431 0.000168911 0.000141642 0.000351661 0.000107079 0.000122230 0.000053979 0.000014076 0.000225314 0.000257092 0.000146567 -0.000598494 0.000020405 0.000013603 -0.000316703 -0.000616463 -0.000432294 0.000223567 -0.000124186 -0.000004033 -0.000330337 -0.000034577 0.000006838 0.000411703 -0.000024107 -0.000000163 0.000044143 -0.000026861 -0.000003153 -0.000089698 -0.000039824 -0.000012905 0.000025812 -0.000032016 0.000020963 0.000050675 0.000027333 0.000000426 0.000034998 -0.000036135 -0.000023398 -0.000078434 0.000014077 0.000006530 -0.000010665 -0.000004092 0.000002148 -0.000013513 0.000004284 -0.000011193 116.077 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s1s2s4;s3s4;s4;s5;s2;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000242454 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s1s2s4;s3s4;s4;s5;s2;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12937.inp" -scrdir="/scratch/" chk=000242454-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 000242454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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| 0.000584 0.000192 0.015774 0.004116 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.649708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 427.9663494853 106 248 106 33 33 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s1s2s4;s3s4;s4;s5;s2;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.343078 0.000000 4.164650 2.373768 0.000000 2.448218 2.420417 2.475415 0.000000 3.630824 1.386679 1.333699 2.805941 0.000000 1.268220 1.434627 2.900427 1.467068 2.499037 0.000000 3.654786 2.692748 1.396449 1.390172 2.327851 2.455196 0.000000 2.943170 3.805970 3.866146 1.506841 4.312774 2.543469 2.558259 0.000000 4.827416 2.488747 2.466339 4.315753 1.510436 3.850141 3.732971 5.822555 0.000000 2.509266 1.026157 3.295637 3.341326 2.100654 2.086874 3.718902 4.616810 2.659393 0.000000 4.586094 3.787120 2.103534 2.159067 3.288559 3.459988 1.096015 2.798088 4.568560 4.813168 0.000000 2.920308 4.153048 4.507157 2.160548 4.816235 2.827914 3.284621 1.105580 6.294524 4.848596 3.572213 0.000000 4.027404 4.588009 4.085031 2.167799 4.823007 3.480805 2.688829 1.103184 6.314694 5.488226 2.470593 1.797603 0.000000 2.921453 4.153482 4.507240 2.160510 4.816590 2.827690 3.284552 1.105580 6.295308 4.849294 3.572065 1.767181 1.797603 0.000000 4.773848 2.596829 3.388856 4.823206 2.183416 4.030939 4.511245 6.301439 1.103180 2.320674 5.449365 6.680728 6.936503 6.679330 0.000000 5.510274 3.219107 2.768848 4.813979 2.150585 4.497693 4.079833 6.295187 1.103152 3.435244 4.785788 6.912849 6.694784 6.684154 1.794227 0.000000 5.502334 3.213230 2.775499 4.813205 2.150951 4.492958 4.083629 6.294059 1.103263 3.425669 4.791970 6.679684 6.695905 6.912523 1.794086 1.775314 0.000000 C6H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,7,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s1s2s4;s3s4;s4;s5;s2;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 3.0726775 1.3261466 0.9372068 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= 2485 NPrTT= 12774 LenC2= 2409 LenP2D= 8905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.06D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -417.419300846308 -417.461286011309 -0.041985165000 -417.532343766847 -0.071057755538 -417.124783837591 0.407559929256 -417.623922331820 -0.499138494229 -417.644796553994 -0.020874222174 -417.648649723811 -0.003853169817 -417.648890688085 -0.000240964274 -417.648900400302 -0.000009712216 -417.648904004122 -0.000003603821 -417.648924868824 -0.000020864702 -417.648924683308 0.000000185516 -417.648924962108 -0.000000278799 -417.648924984239 -0.000000022132 -417.648925000050 -0.000000015811 -417.648925000399 -0.000000000349 -417.648925000417 -0.000000000018 -417.648925000426 -0.000000000009 -417.648925000 18 4.157047125343e+02 -1.829673092765e+03 5.683531057445e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17082584. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17077056. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.46D-15 1.85D-09 XBig12= 2.36D+02 1.19D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.46D-15 1.85D-09 XBig12= 9.03D+01 2.10D+00. 51 vectors produced by pass 2 Test12= 4.46D-15 1.85D-09 XBig12= 3.08D-01 7.78D-02. 51 vectors produced by pass 3 Test12= 4.46D-15 1.85D-09 XBig12= 1.05D-04 1.31D-03. 32 vectors produced by pass 4 Test12= 4.46D-15 1.85D-09 XBig12= 1.49D-08 2.08D-05. 5 vectors produced by pass 5 Test12= 4.46D-15 1.85D-09 XBig12= 2.25D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 4.46D-15 1.85D-09 XBig12= 4.64D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 243 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.499 -4.254 87.808 0.011 0.003 43.781 205.311 -38.689 201.267 -0.005 0.034 66.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT359.800S 2018-01-17T09:37:43.000+01:00 -18.73912 -14.06715 -14.00557 -10.01110 -10.00520 -9.94856 -9.93028 -9.92099 -9.89673 -0.96036 -0.91215 -0.83185 -0.74675 -0.69397 -0.62599 -0.60828 -0.57504 -0.50228 -0.48557 -0.43317 -0.42647 -0.39081 -0.38756 -0.38029 -0.35795 -0.35753 -0.35063 -0.33890 -0.31970 -0.27847 -0.22590 -0.21358 -0.20882 -0.07956 -0.04671 0.04479 0.06273 0.08688 0.09763 0.11645 0.12805 0.13682 0.14850 0.15721 0.15943 0.17235 0.17549 0.19414 0.22538 0.22576 0.23367 0.24236 0.24531 0.25992 0.28370 0.29835 0.30916 0.32372 0.34958 0.35114 0.35642 0.36104 0.39684 0.40386 0.43006 0.44184 0.46220 0.50318 0.51945 0.53825 0.56017 0.57881 0.65811 0.66022 0.68310 0.73491 0.78606 0.78975 0.81240 0.83847 0.84624 0.86849 0.91497 0.93029 0.99317 1.00584 1.04171 1.05304 1.06674 1.08764 1.10850 1.17583 1.25370 1.28656 1.35641 1.42397 1.70189 22.33917 22.41413 22.54205 22.60306 22.61178 22.67972 31.44049 31.51561 41.56306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C H H H H H H H H -0.257703 -0.395921 -0.026136 0.275767 0.194520 0.097472 -0.408633 -0.765973 -0.737715 0.331240 0.249268 0.246548 0.213788 0.246502 0.213273 0.261981 0.261723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.257703 -0.064681 -0.026136 0.275767 0.194520 0.097472 -0.159365 -0.059136 -0.000738 0.00000 9.77367574e-01 -2.02711306e-01 2.62142601e-04 1.11498773e+02 -4.25372916e+00 8.78080251e+01 1.11613958e-02 3.49128496e-03 4.37809901e+01 -98.2315 -16.2581 -12.2733 -0.0009 -0.0006 0.0002 7.4029 105.6103 125.4138 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 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 -98.1948 105.5857 125.4119 174.9526 262.2963 300.7997 319.9224 405.3275 449.2771 512.4878 557.4036 627.8974 727.3524 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