Gaussian 09 GINC-KIMIK2024 CBGUSER 000292485 EM64L-G09RevD.01 10-Apr-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 148.07909999999998 0 1 AuxInfo=1/0/N:10,7,11,8,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,7.2,8.2,10.1/rA:19OO1NN2N2NCC3C3CC3HHHHHHHH/rB:;;s3;;;s1;s3s5s6;s1s2s3;s7;s4s5;s7;s7;s10;s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29337.inp" -scrdir="/scratch/" chk=000292485.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 000292485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 4 5 5 6 6 6 7 7 7 10 10 10 11 7 9 9 4 8 9 11 8 11 8 18 19 10 12 13 14 15 16 17 1.487 1.3511 1.2185 1.3908 1.4635 1.423 1.3443 1.3565 1.4207 1.3656 1.0081 1.0163 1.5097 1.1032 1.1032 1.0971 1.1007 1.1007 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 7 4 4 8 3 8 8 8 18 1 1 1 10 10 12 3 3 5 1 1 2 7 7 7 14 14 15 4 4 5 1 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 9 8 9 9 11 11 18 19 19 10 12 13 12 13 13 5 6 6 2 3 3 14 15 16 15 16 16 5 17 17 115.1188 108.2106 124.9527 126.8366 105.194 104.9229 119.6608 120.5413 119.7979 102.3332 107.5725 107.5729 114.0533 114.0533 110.5289 107.9281 122.9974 129.0746 126.0727 112.4594 121.4679 111.3297 111.5449 111.5447 107.9969 107.9967 106.1936 113.7444 125.2284 121.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 9 9 9 7 7 8 9 4 4 9 9 4 4 8 8 3 3 11 11 8 8 18 18 19 19 1 1 1 12 12 12 13 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 4 4 8 8 8 8 9 9 9 9 11 11 8 8 11 11 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 13 2 3 11 11 5 6 5 6 1 2 1 2 5 17 3 6 4 17 3 5 3 5 14 15 16 14 15 16 14 15 16 179.9975 -59.5463 59.5412 -0.0019 179.9991 -0.0028 179.9972 0.001 -179.9975 -179.999 0.0026 -0.0011 179.9998 179.9988 -0.0003 0.0037 179.9984 0.0012 179.9995 -0.0032 -179.9981 -179.9956 0.0064 -0.0043 179.9977 179.9985 -59.2864 59.2838 64.1483 -175.1367 -56.5665 -64.1507 56.5643 175.1345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3196 LenP2D= 11277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.45D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00541 0.00638 0.01115 0.01378 0.01388 0.01703 0.01725 0.01892 0.01943 0.02147 0.02147 0.02339 0.05487 0.05600 0.05817 0.05887 0.11103 0.13415 0.13793 0.15428 0.16000 0.16000 0.16021 0.16192 0.19558 0.22386 0.24252 0.24940 0.25000 0.25214 0.26189 0.30767 0.31575 0.32963 0.33328 0.33330 0.33608 0.33976 0.34041 0.35455 0.37225 0.41384 0.42483 0.44083 0.44998 0.46649 0.52127 0.52825 0.53936 0.59247 0.84142 RFO step: Lambda=-4.71064410D-06. 1 2 3 0.00183864 0.00000239 0.00000000 0.00000165 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.84244 2.58494 2.39168 2.70804 2.68096 2.65222 2.55396 2.55615 2.64168 2.57223 1.92064 1.93337 2.87855 2.08741 2.08741 2.08877 2.08359 2.08359 2.05489 2.01069 1.91048 2.17210 2.20061 1.75894 1.80439 2.06260 2.07546 2.14512 1.85400 1.88534 1.88535 1.97046 1.97046 1.89435 1.90808 2.15217 2.22293 2.19186 1.96893 2.12239 1.91014 1.93632 1.93633 1.89352 1.89352 1.89298 2.04289 2.10475 2.13555 3.14153 -1.02302 1.02289 -0.00008 -3.14152 -0.00030 3.14138 0.00013 -3.14143 -3.14155 0.00008 -0.00010 -3.14155 3.14159 0.00014 0.00039 3.14158 0.00009 -3.14153 -0.00032 -3.14150 3.14156 0.00000 -0.00001 -3.14156 3.14158 -1.05271 1.05269 1.07842 -3.11587 -1.01047 -1.07843 1.01046 3.11586 -0.00027 -0.00047 -0.00120 0.00052 -0.00054 0.00025 -0.00009 0.00007 0.00007 -0.00011 0.00003 -0.00012 -0.00013 0.00000 0.00000 -0.00006 0.00010 0.00010 0.00003 0.00009 0.00007 0.00027 -0.00034 -0.00013 0.00004 0.00006 0.00009 -0.00015 -0.00016 0.00003 0.00003 0.00005 0.00005 0.00000 0.00004 -0.00024 0.00019 0.00041 -0.00021 -0.00020 0.00014 0.00002 0.00002 -0.00005 -0.00005 -0.00006 -0.00002 0.00009 -0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00007 0.00001 -0.00004 -0.00001 -0.00007 0.00004 -0.00011 -0.00016 0.00035 0.00004 -0.00003 0.00010 0.00018 -0.00009 -0.00001 -0.00004 -0.00005 -0.00001 -0.00003 -0.00003 0.00000 -0.00004 -0.00004 0.00001 0.00030 -0.00010 -0.00016 0.00026 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00004 0.00003 0.00003 -0.00004 -0.00004 -0.00001 0.00004 0.00015 -0.00019 -0.00009 0.00006 0.00003 0.00034 -0.00002 -0.00002 -0.00008 -0.00008 -0.00015 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00011 -0.00004 0.00007 -0.00015 0.00004 0.00015 -0.00006 -0.00083 -0.00107 -0.00152 0.00178 -0.00155 0.00056 0.00003 0.00043 -0.00001 -0.00024 0.00002 -0.00033 -0.00047 -0.00002 -0.00002 -0.00018 0.00025 0.00025 0.00013 0.00075 0.00011 0.00088 -0.00099 -0.00038 0.00015 0.00035 0.00051 -0.00086 -0.00092 -0.00012 -0.00013 0.00030 0.00030 0.00051 0.00018 -0.00072 0.00054 0.00154 -0.00080 -0.00074 0.00154 -0.00003 -0.00003 -0.00024 -0.00024 -0.00103 -0.00006 0.00046 -0.00040 0.00001 -0.00022 0.00024 0.00028 -0.00030 0.00101 0.00072 -0.00048 -0.00058 -0.00019 -0.00029 0.00034 -0.00021 0.00000 -0.00055 -0.00128 0.00005 -0.00027 -0.00017 0.00104 -0.00032 0.00012 0.00001 0.00000 -0.00012 0.00000 0.00068 -0.00067 0.00058 0.00125 -0.00010 -0.00057 0.00010 -0.00124 -0.00079 -0.00118 -0.00167 0.00213 -0.00151 0.00053 0.00014 0.00061 -0.00009 -0.00025 -0.00002 -0.00038 -0.00048 -0.00005 -0.00005 -0.00017 0.00021 0.00021 0.00014 0.00104 0.00001 0.00072 -0.00073 -0.00039 0.00018 0.00035 0.00048 -0.00083 -0.00088 -0.00009 -0.00010 0.00026 0.00026 0.00049 0.00022 -0.00057 0.00035 0.00145 -0.00074 -0.00071 0.00189 -0.00006 -0.00005 -0.00032 -0.00032 -0.00118 -0.00002 0.00043 -0.00041 0.00001 -0.00023 0.00025 0.00027 -0.00029 0.00098 0.00070 -0.00047 -0.00056 -0.00018 -0.00028 0.00033 -0.00021 0.00000 -0.00053 -0.00124 0.00005 -0.00026 -0.00016 0.00101 -0.00031 0.00012 0.00000 0.00000 -0.00012 0.00001 0.00078 -0.00077 0.00053 0.00131 -0.00025 -0.00053 0.00025 -0.00131 2.84165 2.58376 2.39001 2.71017 2.67945 2.65275 2.55409 2.55677 2.64159 2.57198 1.92062 1.93300 2.87807 2.08736 2.08736 2.08860 2.08381 2.08381 2.05503 2.01173 1.91049 2.17282 2.19988 1.75855 1.80457 2.06295 2.07594 2.14429 1.85312 1.88525 1.88525 1.97072 1.97072 1.89484 1.90830 2.15161 2.22328 2.19332 1.96819 2.12167 1.91203 1.93627 1.93627 1.89320 1.89320 1.89180 2.04287 2.10518 2.13514 3.14153 -1.02326 1.02313 0.00020 3.14138 0.00069 -3.14110 -0.00034 3.14119 3.14146 -0.00020 0.00023 3.14143 -3.14159 -0.00039 -0.00086 -3.14156 -0.00017 3.14149 0.00069 3.14137 -3.14151 0.00001 -0.00001 3.14151 3.14159 -1.05193 1.05191 1.07896 -3.11456 -1.01072 -1.07896 1.01071 3.11455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001205 0.000194 0.006580 0.001839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.942021e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 4 5 5 6 6 6 7 7 7 10 10 10 11 7 9 9 4 8 9 11 8 11 8 18 19 10 12 13 14 15 16 17 1.5042 1.3679 1.2656 1.433 1.4187 1.4035 1.3515 1.3527 1.3979 1.3612 1.0164 1.0231 1.5233 1.1046 1.1046 1.1053 1.1026 1.1026 1.0874 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0012|-DE/DX = 0.0005|-DE/DX = -0.0005|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 7 4 4 8 3 8 8 8 18 1 1 1 10 10 12 3 3 5 1 1 2 7 7 7 14 14 15 4 4 5 1 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 9 8 9 9 11 11 18 19 19 10 12 13 12 13 13 5 6 6 2 3 3 14 15 16 15 16 16 5 17 17 115.204 109.4626 124.4519 126.0854 100.7796 103.3839 118.1783 118.9154 122.9064 106.2261 108.022 108.0224 112.8991 112.8992 108.5382 109.325 123.3105 127.3645 125.5845 112.8117 121.6038 109.4432 110.9432 110.9433 108.4908 108.4907 108.4597 117.0489 120.5933 122.3579 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 9 9 9 7 7 8 9 4 4 9 9 4 4 8 8 3 3 11 11 8 8 18 18 19 19 1 1 1 12 12 12 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 9 9 4 4 8 8 8 8 9 9 9 9 11 11 8 8 11 11 8 8 8 8 10 10 10 10 10 10 10 10 10 12 13 2 3 11 11 5 6 5 6 1 2 1 2 5 17 3 6 4 17 3 5 3 5 14 15 16 14 15 16 14 15 179.9963 -58.6149 58.6072 -0.0044 180.0042 -0.017 -180.0121 0.0075 180.0094 180.0025 0.0044 -0.0059 180.0023 -180.0002 0.008 0.0221 -180.0009 0.0053 180.0034 -0.0184 180.0051 -180.0021 0.0001 -0.0004 180.0018 179.9994 -60.3158 60.3146 61.7891 -178.5262 -57.8957 -61.7898 57.895 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 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N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13238 0.85926 0.95614 0.87730 0.97737 1.19084 1.26516 0.13686 0.36305 0.45376 1.13242 0.85927 0.96748 0.84484 1.29840 1.05722 1.06404 0.44194 0.20876 0.39557 1.15929 0.83091 0.83774 0.71857 0.96516 0.92483 1.16312 0.16299 0.08938 0.43208 1.16002 0.83009 0.90784 0.80781 1.07661 0.83522 0.92654 0.15096 0.02125 0.30272 1.15983 0.83033 0.88924 0.75702 1.11097 0.87559 0.91884 0.33085 -0.04800 0.33021 1.15900 0.83144 0.81942 0.71879 1.01728 0.95083 1.20462 0.20368 0.17228 0.52545 1.17445 0.81418 0.75518 0.60370 0.69027 0.90498 0.98351 0.01988 0.08477 0.20127 1.17446 0.81441 0.78702 0.17649 0.80434 0.88233 0.82981 0.15491 -0.04460 0.18199 1.17440 0.81436 0.80491 0.09280 0.84520 0.87024 0.79709 0.04631 0.08357 0.14078 1.17419 0.81434 0.72715 0.67842 0.90524 0.88692 0.94296 0.16830 0.14599 0.23195 1.17447 0.81426 0.79155 0.45259 0.83380 0.92939 0.79994 0.11860 0.11958 0.22937 0.51344 0.25208 0.51344 0.25208 0.51019 0.27685 0.50852 0.25107 0.50852 0.25107 0.51022 0.22421 0.49098 0.16915 0.47665 0.14665 2.1563 2.3605 0.0004 3.1971 -55.9302 -61.2882 -64.4399 -4.5216 -0.0001 0.0006 4.6225 -0.7354 -3.8871 -4.5216 -0.0001 0.0006 46.0281 5.6942 -0.0213 -38.0788 19.4584 -0.0026 0.8286 1.5239 -0.0072 -0.0027 -1941.4479 -524.7260 -73.0152 -66.7316 -0.0415 -14.8155 -0.0029 -0.0443 -0.0081 -347.7831 -354.1886 -113.7191 0.0034 -0.0185 1.9654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:10,7,11,8,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,7.2,8.2,10.1/rA:19OO1NN2N2NCC3C3CC3HHHHHHHH/rB:;;s3;;;s1;s3s5s6;s1s2s3;s7;s4s5;s7;s7;s10;s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.342597 0.000000 2.308587 2.330945 0.000000 2.745661 3.658601 1.433034 0.000000 4.537718 4.209825 2.261085 2.344998 0.000000 4.335846 2.770440 2.446732 3.630795 2.432536 0.000000 1.504154 2.764862 3.682780 4.249734 5.943373 5.329976 0.000000 3.669521 2.903147 1.418701 2.328323 1.352659 1.361165 4.934998 0.000000 1.367893 1.265624 1.403493 2.509775 3.614336 2.992867 2.426102 2.515557 0.000000 2.421420 4.250536 4.722531 4.888211 6.917583 6.675954 1.523263 6.090474 3.688229 0.000000 4.030556 4.459019 2.145831 1.351497 1.397917 3.496269 5.527700 2.158529 3.510612 6.236721 0.000000 2.123847 2.702980 3.984703 4.714215 6.195652 5.329748 1.104612 5.104650 2.679225 2.202258 5.919789 0.000000 2.123852 2.702828 3.984630 4.714199 6.195543 5.329683 1.104612 5.104559 2.679174 2.202259 5.919645 1.793379 0.000000 3.394978 4.893122 5.700169 5.967619 7.930570 7.487695 2.159398 7.026353 4.550261 1.105329 7.311293 2.550720 2.550725 0.000000 2.671697 4.669936 4.826861 4.800882 6.921248 6.908082 2.176398 6.211042 3.965460 1.102591 6.132283 3.114495 2.547809 1.791787 0.000000 2.671689 4.670023 4.826913 4.800889 6.921338 6.908128 2.176399 6.211110 3.965489 1.102591 6.132412 2.547813 3.114496 1.791787 1.789214 0.000000 4.864991 5.523665 3.196088 2.122469 2.182597 4.503252 6.368009 3.201676 4.518014 6.903412 1.087399 6.808765 6.808633 8.001258 6.709436 6.709560 0.000000 5.341303 3.742613 3.346387 4.372125 2.668036 1.016360 6.344092 2.047515 4.006108 7.691335 3.958423 6.318156 6.318088 8.502496 7.908498 7.908548 4.849049 0.000000 4.037050 2.052480 2.650885 4.026697 3.323916 1.023097 4.783577 2.060630 2.675124 6.224337 4.195372 4.688809 4.688780 6.931400 6.546513 6.546530 5.256570 1.791517 0.000000 2.3726768 0.6753416 0.5292687 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3192 LenP2D= 11254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.13D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -563.822680339046 -563.684127493369 0.138552845677 -564.002851177096 -0.318723683727 -564.049705005949 -0.046853828853 -564.071860808709 -0.022155802760 -564.077728077804 -0.005867269095 -564.078185252311 -0.000457174507 -564.078220834002 -0.000035581690 -564.078226244892 -0.000005410890 -564.078227077352 -0.000000832460 -564.078152203801 0.000074873551 -564.078152264004 -0.000000060203 -564.078152289709 -0.000000025705 -564.078152313103 -0.000000023394 -564.078152316528 -0.000000003425 -564.078152316757 -0.000000000229 -564.078152316775 -0.000000000018 -564.078152316780 -0.000000000005 -564.078152317 18 5.618478925081e+02 -2.547205458220e+03 8.071924827926e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.48349640e-01 9.28688476e-01 1.42587179e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.002862775 -0.010248522 -0.000001296 -0.000469995 0.061833827 0.000002374 -0.021992339 0.016164148 -0.000002431 0.011812708 -0.028469748 0.000005668 0.002479313 0.003618928 0.000005162 0.003369306 -0.004064142 0.000002210 -0.001676685 -0.004009528 0.000000011 0.013049671 -0.015001696 -0.000001725 -0.020458463 -0.051491574 -0.000002289 0.009955969 -0.006387047 -0.000000211 -0.002602906 0.032170793 -0.000008238 0.002871882 0.002072738 0.000988156 0.002871644 0.002072695 -0.000987964 0.004874472 0.002540324 0.000000311 -0.001109112 0.001424385 0.002977141 -0.001108735 0.001424662 -0.002976631 0.003934567 -0.002224135 0.000001122 -0.008536280 -0.000717036 -0.000000679 0.005597758 -0.000709072 -0.000000692 0.061833827 0.013605951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -564.086296677166 -564.086333114634 -0.000036437468 -564.086325488570 0.000007626064 -564.086335034290 -0.000009545719 -564.086272202068 0.000062832222 -564.086272196941 0.000000005127 -564.086272306331 -0.000000109390 -564.086272327695 -0.000000021363 -564.086272337538 -0.000000009844 -564.086272338350 -0.000000000811 -564.086272338393 -0.000000000043 -564.086272338405 -0.000000000012 -564.086272338 12 5.616913282344e+02 -2.544339726652e+03 8.058385465191e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826138 -18.781616 -14.096850 -14.035866 -14.032569 -13.998665 -10.079698 -10.024623 -9.972148 -9.954593 -9.903348 -1.045461 -0.990441 -0.956475 -0.872019 -0.836744 -0.766002 -0.717856 -0.636229 -0.586809 -0.570621 -0.546110 -0.507313 -0.488191 -0.463405 -0.460787 -0.431377 -0.425677 -0.394709 -0.382175 -0.373142 -0.360470 -0.331524 -0.321906 -0.310117 -0.277945 -0.274745 -0.266423 -0.261300 -0.226499 -0.204636 -0.075754 -0.005447 0.019973 0.029864 0.051580 0.078516 0.086910 0.096324 0.108239 0.128340 0.137179 0.154131 0.156429 0.172215 0.179119 0.182792 0.191700 0.219910 0.221025 0.237095 0.258987 0.262838 0.263783 0.269218 0.274014 0.283669 0.296716 0.319854 0.320083 0.349179 0.370225 0.371080 0.387066 0.411923 0.428196 0.444065 0.461731 0.485807 0.493555 0.510937 0.538282 0.546642 0.580265 0.592506 0.611862 0.643206 0.673849 0.711686 0.711853 0.756155 0.766225 0.791222 0.825317 0.846342 0.861394 0.876934 0.935655 0.949001 0.957923 0.990247 1.043382 1.055798 1.071838 1.077119 1.120886 1.146885 1.195530 1.253324 1.296880 1.330429 1.411932 1.439477 1.628781 1.708684 22.322848 22.398653 22.460865 22.482135 22.608304 31.414389 31.453475 31.462195 31.517177 41.489115 41.510590 29.115393 29.117570 22.044073 22.045980 22.048598 22.047050 15.958678 15.957395 15.959749 15.954477 15.956415 2.346142 1.996503 2.748916 2.015360 2.097762 2.193916 1.589746 1.834395 1.630779 1.669214 1.675717 1.770169 1.612414 1.284375 1.804129 1.126027 2.264597 1.596973 1.425062 1.630413 1.216716 1.215819 1.999177 1.527168 2.070377 2.244289 1.776743 2.476000 1.974501 1.826887 2.180187 2.197207 2.243440 2.365222 2.005386 1.365269 2.195269 1.434589 1.423309 2.138177 1.722058 1.178987 1.109631 1.946152 1.116738 1.295310 1.638027 1.423674 1.022318 1.814630 1.533164 1.389133 1.873972 1.460497 1.193218 1.734780 2.079950 1.934238 1.291841 1.715487 1.325222 2.583463 1.922233 2.958086 2.765596 2.927122 2.615714 2.051611 3.378327 2.699368 2.087322 2.087476 2.200926 2.083083 2.165608 2.202999 2.483849 2.565024 2.336376 2.585496 2.440217 2.706992 2.723697 2.716167 2.866190 2.732945 3.115440 2.860890 2.968305 2.881545 2.783137 2.456604 2.651305 2.641454 2.783104 2.722985 3.315542 2.762065 3.496659 3.831856 3.907430 3.875847 5.112873 5.300200 57.394827 57.399996 57.401521 57.404155 57.382396 80.084873 80.081048 80.052819 80.069563 105.849215 105.842946 5.616913282344D+02 PT396.600S 2018-04-10T00:49:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C H H H H H H H H -0.212115 -0.269942 -0.284064 -0.019057 -0.154873 -0.602792 -0.232193 0.238827 0.330324 -0.675443 -0.263538 0.234475 0.234476 0.212960 0.240409 0.240411 0.265566 0.339871 0.376696 0.00000 -13.99866 -10.07970 -10.02462 -9.97215 -9.95459 -9.90335 -1.04546 -0.99044 -0.95648 -0.87202 -0.83674 -0.76600 -0.71786 -0.63623 -0.58681 -0.57062 -0.54611 -0.50731 -0.48819 -0.46341 -0.46079 -0.43138 -0.42568 -0.39471 -0.38218 -0.37314 -0.36047 -0.33152 -0.32191 -0.31012 -0.27795 -0.27474 -0.26642 -0.26130 -0.22650 -0.20464 -0.07575 -0.00545 0.01997 0.02986 0.05158 0.07852 0.08691 0.09632 0.10824 0.12834 0.13718 0.15413 0.15643 0.17222 0.17912 0.18279 0.19170 0.21991 0.22103 0.23709 0.25899 0.26284 0.26378 0.26922 0.27401 0.28367 0.29672 0.31985 0.32008 0.34918 0.37022 0.37108 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13241 0.85924 0.95696 0.88729 0.97113 1.18171 1.26274 0.14993 0.36886 0.45499 1.13251 0.85921 0.96958 0.86844 1.29558 1.02190 1.06712 0.45822 0.22361 0.41330 1.15926 0.83093 0.83752 0.71063 0.97335 0.93223 1.16102 0.13121 0.11518 0.42743 1.16019 0.82990 0.92076 0.83236 1.05176 0.79796 0.93928 0.14156 0.03208 0.31234 1.15981 0.83032 0.89053 0.74949 1.10820 0.88251 0.92542 0.32005 -0.05459 0.32642 1.15902 0.83140 0.82049 0.72658 1.01811 0.95181 1.19575 0.21289 0.17199 0.51885 1.17446 0.81420 0.75313 0.60698 0.68812 0.89722 0.98275 0.01988 0.09299 0.19571 1.17440 0.81438 0.78783 0.15737 0.82374 0.88830 0.82982 0.15083 -0.05164 0.17620 1.17447 0.81438 0.80468 0.11597 0.83664 0.85744 0.78703 0.04457 0.07563 0.14959 1.17421 0.81436 0.72644 0.68449 0.89094 0.89127 0.94197 0.15627 0.15123 0.23364 1.17446 0.81422 0.79387 0.44293 0.84565 0.93632 0.78837 0.11295 0.13269 0.22648 0.51277 0.25265 0.51277 0.25264 0.50652 0.28119 0.50795 0.25406 0.50795 0.25406 0.51101 0.22509 0.48660 0.17136 0.47006 0.14672 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C H H H H H H H H -0.225274 -0.309474 -0.278766 -0.018193 -0.138173 -0.606889 -0.225444 0.248765 0.339613 -0.664826 -0.267926 0.234586 0.234591 0.212285 0.237988 0.237989 0.263895 0.342037 0.383216 0.00000 8.55616595e-01 8.66011814e-01 1.13385626e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1748 2.2012 0.0000 3.0943 -55.2202 -62.4207 -64.5066 -4.2451 0.0009 -0.0017 5.4957 -1.7049 -3.7908 -4.2451 0.0009 -0.0017 52.9434 7.0080 -0.0215 -36.2963 18.5274 -0.0046 1.5658 1.5709 -0.0089 -0.0006 -1949.4664 -531.3346 -73.1088 -56.4019 -0.0243 -12.0633 -0.0170 -0.0386 -0.0107 -353.3616 -356.3957 -113.3947 -0.0037 -0.0150 1.5857 0 -564.0862723 9.301E-9 3.158E-4 4.0858872,-1.2675405,-2.8183467,-3.1561366,0.0007053,-0.0012858 C01 [X(C5H8N4O2)] 0.8556166 0.8660118 0.0000113 @ -0.000236360 0.000216997 -0.000004212 -0.000305066 -0.001193343 -0.000008592 -0.000536088 0.000367995 -0.000022869 -0.000156165 -0.000531834 0.000041216 -0.000032916 -0.000048141 0.000025452 0.000354261 -0.000219389 -0.000001360 -0.000064886 -0.000102974 -0.000000446 0.000305432 -0.000003890 -0.000000965 0.000903268 0.001388443 0.000015366 -0.000075785 0.000398188 -0.000000210 0.000207419 -0.000036329 -0.000049880 -0.000039146 -0.000025336 -0.000027513 -0.000039719 -0.000025491 0.000027525 -0.000016459 -0.000104578 0.000000035 -0.000012193 -0.000106534 0.000044741 -0.000012161 -0.000106482 -0.000044699 -0.000078940 -0.000000303 0.000003238 0.000002229 0.000108993 0.000001668 -0.000166724 0.000024007 0.000001508 148.07909999999998 AuxInfo=1/0/N:10,7,11,8,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,7.2,8.2,10.1/rA:19OO1NN2N2NCC3C3CC3HHHHHHHH/rB:;;s3;;;s1;s3s5s6;s1s2s3;s7;s4s5;s7;s7;s10;s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000292485 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.07909999999998 0 1 AuxInfo=1/0/N:10,7,11,8,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,7.2,8.2,10.1/rA:19OO1NN2N2NCC3C3CC3HHHHHHHH/rB:;;s3;;;s1;s3s5s6;s1s2s3;s7;s4s5;s7;s7;s10;s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28398.inp" -scrdir="/scratch/" chk=000292485-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 000292485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001394 0.000319 0.005707 0.001933 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.440610e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 612.7235956335 126 296 126 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:10,7,11,8,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,7.2,8.2,10.1/rA:19OO1NN2N2NCC3C3CC3HHHHHHHH/rB:;;s3;;;s1;s3s5s6;s1s2s3;s7;s4s5;s7;s7;s10;s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.342597 0.000000 2.308587 2.330945 0.000000 2.745661 3.658601 1.433034 0.000000 4.537718 4.209825 2.261085 2.344998 0.000000 4.335846 2.770439 2.446731 3.630795 2.432536 0.000000 1.504153 2.764862 3.682780 4.249734 5.943372 5.329975 0.000000 3.669520 2.903147 1.418701 2.328323 1.352659 1.361165 4.934998 0.000000 1.367893 1.265623 1.403493 2.509775 3.614336 2.992867 2.426101 2.515558 0.000000 2.421420 4.250535 4.722531 4.888211 6.917582 6.675953 1.523263 6.090474 3.688229 0.000000 4.030556 4.459019 2.145832 1.351497 1.397917 3.496269 5.527701 2.158529 3.510613 6.236721 0.000000 2.123847 2.702979 3.984702 4.714215 6.195652 5.329747 1.104612 5.104650 2.679224 2.202258 5.919789 0.000000 2.123852 2.702828 3.984631 4.714200 6.195543 5.329683 1.104612 5.104560 2.679174 2.202259 5.919646 1.793378 0.000000 3.394979 4.893122 5.700169 5.967619 7.930570 7.487695 2.159399 7.026353 4.550261 1.105330 7.311294 2.550720 2.550725 0.000000 2.671697 4.669935 4.826860 4.800881 6.921248 6.908080 2.176398 6.211041 3.965459 1.102590 6.132283 3.114494 2.547809 1.791787 0.000000 2.671689 4.670023 4.826914 4.800889 6.921339 6.908128 2.176399 6.211110 3.965489 1.102591 6.132413 2.547814 3.114496 1.791787 1.789214 0.000000 4.864990 5.523664 3.196088 2.122468 2.182597 4.503252 6.368008 3.201675 4.518014 6.903411 1.087398 6.808765 6.808633 8.001258 6.709436 6.709560 0.000000 5.341303 3.742613 3.346387 4.372126 2.668036 1.016361 6.344092 2.047516 4.006108 7.691334 3.958424 6.318156 6.318088 8.502497 7.908498 7.908549 4.849050 0.000000 4.037050 2.052481 2.650884 4.026697 3.323916 1.023097 4.783577 2.060630 2.675124 6.224337 4.195372 4.688809 4.688781 6.931400 6.546512 6.546531 5.256569 1.791516 0.000000 C5H8N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:10,7,11,8,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,7.2,8.2,10.1/rA:19OO1NN2N2NCC3C3CC3HHHHHHHH/rB:;;s3;;;s1;s3s5s6;s1s2s3;s7;s4s5;s7;s7;s10;s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 2.3726769 0.6753416 0.5292688 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= 3403 NPrTT= 17646 LenC2= 3192 LenP2D= 11254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.13D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -563.831412083768 -563.662020365712 0.169391718056 -563.994671539531 -0.332651173818 -564.030227320555 -0.035555781024 -564.076938671924 -0.046711351369 -564.085625523794 -0.008686851870 -564.086225769177 -0.000600245383 -564.086301563256 -0.000075794080 -564.086316352329 -0.000014789073 -564.086317997660 -0.000001645332 -564.086274309952 0.000043687709 -564.086274373808 -0.000000063856 -564.086274417810 -0.000000044002 -564.086274442939 -0.000000025129 -564.086274447444 -0.000000004505 -564.086274447970 -0.000000000526 -564.086274448020 -0.000000000050 -564.086274448016 0.000000000004 -564.086274448003 0.000000000014 -564.086274448 19 5.616913067135e+02 -2.544339729988e+03 8.058385531928e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33052231. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 1.89D+02 7.29D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 1.27D+02 3.86D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 5.36D-01 1.04D-01. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 4.10D-04 2.61D-03. 42 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 1.31D-07 5.59D-05. 10 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 9.05D-12 6.41D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 1.17D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 282 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.857 0.635 99.191 0.001 0.002 47.330 199.775 -4.238 208.751 -0.006 0.008 71.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT502.900S 2018-04-10T00:51:38.000+02:00 -18.82614 -18.78161 -14.09685 -14.03587 -14.03257 -13.99866 -10.07970 -10.02462 -9.97215 -9.95459 -9.90335 -1.04546 -0.99044 -0.95648 -0.87202 -0.83674 -0.76600 -0.71786 -0.63623 -0.58681 -0.57062 -0.54611 -0.50731 -0.48819 -0.46341 -0.46079 -0.43138 -0.42568 -0.39471 -0.38218 -0.37314 -0.36047 -0.33152 -0.32191 -0.31012 -0.27794 -0.27475 -0.26642 -0.26130 -0.22650 -0.20464 -0.07575 -0.00545 0.01997 0.02986 0.05158 0.07852 0.08691 0.09632 0.10824 0.12834 0.13718 0.15413 0.15643 0.17222 0.17912 0.18279 0.19170 0.21991 0.22103 0.23710 0.25899 0.26284 0.26378 0.26922 0.27402 0.28367 0.29672 0.31985 0.32008 0.34918 0.37023 0.37108 0.38707 0.41192 0.42820 0.44407 0.46173 0.48581 0.49356 0.51094 0.53828 0.54665 0.58027 0.59251 0.61186 0.64320 0.67385 0.71168 0.71185 0.75615 0.76622 0.79122 0.82532 0.84634 0.86139 0.87693 0.93565 0.94900 0.95792 0.99024 1.04338 1.05580 1.07184 1.07712 1.12089 1.14688 1.19553 1.25332 1.29688 1.33043 1.41194 1.43948 1.62878 1.70868 22.32285 22.39865 22.46087 22.48213 22.60830 31.41439 31.45347 31.46219 31.51718 41.48911 41.51059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C H H H H H H H H -0.225278 -0.309482 -0.278803 -0.018194 -0.138177 -0.606893 -0.225450 0.248782 0.339644 -0.664824 -0.267919 0.234587 0.234591 0.212285 0.237989 0.237989 0.263894 0.342039 0.383218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N N C C C C C -0.225278 -0.309482 -0.278803 -0.018194 -0.138177 0.118364 0.243728 0.248782 0.339644 0.023440 -0.004025 0.00000 8.44553848e-01 8.76801791e-01 1.19840721e-05 1.20857381e+02 6.34912807e-01 9.91909224e+01 5.54761262e-04 1.50395361e-03 4.73297311e+01 -29.8725 0.0006 0.0008 0.0011 5.7942 10.3415 23.5179 82.2860 109.9279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.4699 82.2350 109.9150 112.8182 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