Gaussian 09 GINC-KIMIK2074 CBGUSER 000286148 EM64L-G09RevD.01 28-Mar-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 160.0865 0 1 AuxInfo=1/0/N:11,9,7,12,10,6,8,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s6;s1s7;s6;s8;s9s10;s5s10;s7;s9;s11;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26716.inp" -scrdir="/scratch/" chk=000286148.chk nprocshared=4 mem=3GB #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 000286148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 5 6 6 7 7 8 9 9 10 10 11 8 16 4 4 6 12 7 9 8 13 10 11 14 11 12 15 1.3603 0.9974 1.2179 1.2172 1.4963 1.1564 1.389 1.4059 1.4116 1.0975 1.4131 1.3907 1.096 1.4101 1.4263 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 4 4 7 6 6 8 1 1 7 6 6 11 8 8 11 9 9 10 1 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 3 6 6 7 9 9 8 13 13 7 10 10 11 14 14 11 12 12 10 15 15 113.3144 125.546 117.1154 117.3386 118.8961 118.8108 122.2931 117.9561 122.05 119.9939 114.3654 124.5723 121.0623 119.1334 119.8146 121.052 119.0049 121.2354 119.7597 120.5503 120.132 119.3177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 5 5 12 12 10 10 16 16 -1 -2 180.1378 estimate D2E/DX2|estimate D2E/DX2 180.0043 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 16 16 2 2 3 3 4 4 9 9 4 4 7 7 6 6 13 13 1 1 7 7 6 6 14 14 8 8 12 12 1 1 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 7 10 7 9 7 9 8 13 8 13 11 14 11 14 1 10 1 10 11 12 11 12 10 15 10 15 9 15 9 15 -179.9999 0.0003 179.9903 -0.0096 -0.0114 179.9887 -179.9997 0.0007 0.0002 -179.9993 179.9997 0.0 -0.0002 -179.9999 -179.9995 0.0003 0.0001 179.9999 179.9989 -0.0012 -0.0009 179.999 -0.0003 179.9994 179.9994 -0.0008 0.0009 -179.9989 -179.999 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17284 LenC2= 3016 LenP2D= 10984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.59D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.01623 0.01762 0.01931 0.01939 0.01979 0.02053 0.02069 0.02085 0.02123 0.02153 0.02218 0.06951 0.09794 0.14834 0.15867 0.16003 0.16567 0.19008 0.22383 0.22852 0.24373 0.24937 0.25000 0.25300 0.26618 0.32643 0.34067 0.34286 0.34326 0.40548 0.41127 0.41608 0.43171 0.44764 0.46046 0.48131 0.49264 0.53120 0.69138 0.96462 1.20546 RFO step: Lambda=-5.67270033D-07. 1 2 3 0.00130872 0.00000389 0.00000000 0.00000387 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.61990 1.87780 2.43697 2.43518 2.82024 2.26280 2.65473 2.67379 2.66626 2.06345 2.70750 2.65163 2.06298 2.68728 2.71182 2.06662 1.96175 2.17209 2.05289 2.05820 2.06239 2.06964 2.15115 2.06382 2.11323 2.10614 2.04091 2.14787 2.09440 2.06087 2.09055 2.13177 2.09205 2.06644 2.12470 2.10409 2.10240 2.07670 3.10126 3.14030 3.14159 0.00001 -3.14142 0.00016 -0.00018 3.14140 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00001 -0.00001 3.14159 -3.14159 -0.00001 0.00001 3.14159 -3.14159 0.00002 0.00002 -3.14156 0.00002 -3.14159 -3.14158 0.00000 -0.00002 3.14159 3.14156 -0.00002 -0.00001 -0.00008 -0.00010 -0.00009 -0.00023 0.00008 -0.00003 0.00004 -0.00002 0.00005 -0.00006 -0.00009 0.00004 0.00011 0.00002 -0.00001 0.00006 0.00026 -0.00015 -0.00011 0.00002 0.00004 -0.00006 0.00008 0.00001 -0.00009 -0.00002 0.00004 -0.00003 0.00002 0.00002 -0.00004 -0.00002 0.00007 -0.00006 0.00001 -0.00005 0.00004 0.00002 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00012 -0.00017 -0.00016 0.00024 0.00000 -0.00026 -0.00017 0.00006 0.00004 -0.00004 -0.00002 0.00001 -0.00006 -0.00004 0.00000 0.00025 0.00045 -0.00022 -0.00023 -0.00015 -0.00019 0.00034 -0.00019 0.00013 0.00006 0.00004 -0.00002 -0.00002 -0.00017 0.00006 0.00011 0.00005 0.00002 -0.00007 -0.00001 0.00011 -0.00009 0.00028 0.00023 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00017 -0.00036 -0.00002 -0.00001 -0.00060 0.00006 0.00025 0.00033 -0.00012 0.00006 -0.00011 -0.00015 0.00010 0.00036 0.00010 -0.00002 -0.00011 0.00034 -0.00026 -0.00008 0.00027 0.00041 -0.00068 0.00053 0.00006 -0.00059 -0.00015 0.00022 -0.00007 0.00030 0.00010 -0.00040 -0.00013 0.00033 -0.00020 0.00005 -0.00043 0.00038 0.00025 0.00560 0.00001 -0.00003 -0.00014 -0.00014 0.00017 0.00016 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00010 -0.00008 -0.00014 -0.00007 0.00000 -0.00006 0.00001 0.00010 0.00004 0.00017 0.00010 -0.00009 -0.00024 -0.00019 -0.00017 -0.00036 0.00006 -0.00001 0.00015 -0.00005 0.00011 -0.00015 -0.00017 0.00011 0.00031 0.00006 -0.00002 0.00013 0.00079 -0.00049 -0.00030 0.00012 0.00022 -0.00034 0.00034 0.00019 -0.00053 -0.00011 0.00020 -0.00009 0.00013 0.00016 -0.00028 -0.00008 0.00034 -0.00027 0.00004 -0.00032 0.00028 0.00053 0.00584 0.00001 -0.00003 -0.00015 -0.00016 0.00018 0.00018 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00010 -0.00008 -0.00015 -0.00007 0.00000 -0.00006 0.00001 0.00011 0.00004 0.00017 0.00010 2.61981 1.87756 2.43678 2.43500 2.81988 2.26286 2.65472 2.67394 2.66621 2.06355 2.70734 2.65146 2.06309 2.68759 2.71188 2.06661 1.96188 2.17289 2.05240 2.05790 2.06250 2.06987 2.15081 2.06416 2.11342 2.10561 2.04080 2.14808 2.09431 2.06099 2.09070 2.13149 2.09197 2.06678 2.12443 2.10413 2.10208 2.07698 3.10178 3.14613 -3.14158 -0.00003 -3.14157 0.00000 0.00001 3.14158 3.14158 -0.00001 0.00000 -3.14158 -3.14156 0.00002 0.00001 -3.14159 3.14158 0.00003 -0.00002 -3.14157 3.14156 -0.00008 -0.00007 3.14148 -0.00006 3.14159 3.14155 0.00001 0.00008 -3.14156 -3.14146 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000063 0.008768 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.958545e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 5 6 6 7 7 8 9 9 10 10 11 8 16 4 4 6 12 7 9 8 13 10 11 14 11 12 15 1.3864 0.9937 1.2896 1.2886 1.4924 1.1974 1.4048 1.4149 1.4109 1.0919 1.4327 1.4032 1.0917 1.422 1.435 1.0936 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 8 2 2 3 4 4 7 6 6 8 1 1 7 6 6 11 8 8 11 9 9 10 1 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 3 6 6 7 9 9 8 13 13 7 10 10 11 14 14 11 12 12 10 15 15 112.4 124.4518 117.6219 117.9263 118.1662 118.5818 123.252 118.2479 121.079 120.673 116.9356 123.0641 120.0002 118.079 119.7795 122.1415 119.8655 118.3981 121.7364 120.5553 120.4586 118.9861 -DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A23 5 12 10 16 -1 177.689 -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 16 16 2 2 3 3 4 4 9 9 4 4 7 7 6 6 13 13 1 1 7 7 6 6 14 14 8 8 12 1 1 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 7 10 7 9 7 9 8 13 8 13 11 14 11 14 1 10 1 10 11 12 11 12 10 15 10 15 9 15 9 -180.0002 0.0003 -179.9901 0.0093 -0.0102 179.9891 179.9995 -0.0007 0.0001 -180.0001 -179.9998 0.0003 -0.0004 -180.0003 180.0001 -0.0004 0.0003 -180.0002 180.0004 0.0012 0.0009 180.0017 0.0009 180.0001 180.0008 0.0 -0.0012 -180.0004 -180.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,9,7,12,10,6,8,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s6;s1s7;s6;s8;s9s10;s5s10;s7;s9;s11;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 5.876448 0.000000 4.906318 2.165288 0.000000 4.814359 1.217896 1.217198 0.000000 3.690336 7.492686 7.519887 6.870818 0.000000 3.600882 2.320247 2.322394 1.496343 5.374613 0.000000 2.329646 3.564167 2.729871 2.485373 4.878728 1.389009 0.000000 1.360254 4.719634 4.139461 3.772532 3.529776 2.400071 1.411605 0.000000 4.159529 2.732965 3.580364 2.498635 4.835098 1.405888 2.447945 2.802469 0.000000 2.455330 4.956726 4.972728 4.288224 2.582744 2.791935 2.459263 1.413110 2.432301 0.000000 3.710490 4.122572 4.731835 3.773956 3.502536 2.411276 2.825309 2.432651 1.390691 1.410134 0.000000 2.926297 6.352823 6.375607 5.714454 1.156432 4.218212 3.768217 2.474186 3.730130 1.426315 2.453470 0.000000 2.537878 3.926682 2.451331 2.721095 5.701793 2.179819 1.097457 2.178517 3.449706 3.449985 3.922726 4.650494 0.000000 5.254421 2.415081 3.902595 2.696083 5.664814 2.170210 3.430376 3.898234 1.095962 3.432254 2.169680 4.621004 4.343118 0.000000 4.612118 4.792775 5.699249 4.655370 3.473677 3.408226 3.919589 3.423308 2.158554 2.167276 1.094284 2.669083 5.016995 2.505341 0.000000 0.997418 6.684713 5.863664 5.683245 3.006194 4.370860 3.211148 1.979663 4.690804 2.568832 3.961903 2.507695 3.529032 5.777854 4.695770 0.000000 2.3948394 0.5524644 0.4489064 -10.02814 -9.99568 -9.98830 -9.97955 -9.96391 -9.95703 -9.95269 -1.19279 -1.03414 -1.02388 -0.89126 -0.84834 -0.78047 -0.73377 -0.69463 -0.61182 -0.60230 -0.56556 -0.52150 -0.51248 -0.50550 -0.48240 -0.45710 -0.43703 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-0.49588 0.30372 0.88475 0.44513 -0.11779 0.21870 -0.26324 -0.49760 0.35948 -0.01254 0.48462 0.14821 -0.02379 -0.03164 0.04418 -0.00195 0.04157 0.00127 -0.02552 -0.00523 0.05299 -0.00154 0.00198 0.00904 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13227 0.85945 0.94910 0.89018 1.04443 1.12615 1.30091 0.23506 0.34691 0.50307 1.13261 0.85892 0.98370 0.90646 1.26328 1.04434 1.04021 0.35882 0.23347 0.34931 1.13261 0.85892 0.98381 0.90681 1.31127 0.99624 1.04032 0.38712 0.20374 0.34819 1.15950 0.83052 0.90195 0.55828 1.03072 0.96793 0.98357 0.19321 0.04384 0.29086 1.16038 0.82962 0.94903 0.75109 1.09390 0.80338 0.83691 0.14183 0.18847 0.20915 1.17441 0.81394 0.77347 0.34688 0.78544 0.96379 0.82597 -0.04204 -0.27069 0.22325 1.17430 0.81404 0.75061 0.57254 0.90738 0.96349 0.77429 0.15108 0.15974 0.21083 1.17441 0.81388 0.77593 0.32548 0.92070 0.82580 0.80284 0.02250 -0.01806 0.19042 1.17432 0.81408 0.75092 0.55523 0.93446 0.93679 0.76881 0.11413 0.12105 0.21616 1.17420 0.81402 0.74963 0.38529 0.87173 0.93086 0.86540 -0.05971 -0.26117 0.23552 1.17438 0.81399 0.75561 0.56907 0.92858 0.93862 0.74840 0.06032 0.11296 0.22054 1.17450 0.81363 0.78032 0.30230 0.96561 0.80852 0.80995 0.15159 0.28273 0.20512 0.49787 0.18795 0.50406 0.20372 0.51114 0.21883 0.47135 0.13816 -1.7848 -0.4597 0.0001 1.8430 -93.0956 -64.8485 -67.5164 -4.8744 0.0002 0.0012 -17.9421 10.3050 7.6371 -4.8744 0.0002 0.0012 14.1461 -14.7531 -0.0218 -13.1702 27.2804 -0.0081 5.1325 1.9639 -0.0073 0.0011 -2822.0408 -546.9413 -65.2321 -112.6617 0.0448 -2.0852 -0.0018 0.0328 -0.0032 -459.5364 -362.4911 -111.1377 0.0141 0.0095 -1.4451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,9,7,12,10,6,8,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s6;s1s7;s6;s8;s9s10;s5s10;s7;s9;s11;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 6.004511 0.000000 4.979569 2.281198 0.000000 4.869922 1.289591 1.288640 0.000000 3.595877 7.617850 7.584893 6.914679 0.000000 3.664553 2.382215 2.385217 1.492409 5.422587 0.000000 2.384318 3.640178 2.760851 2.485981 4.886251 1.404822 0.000000 1.386391 4.798015 4.171213 3.776026 3.527646 2.416701 1.410926 0.000000 4.234541 2.769020 3.654867 2.499940 4.937718 1.414907 2.480984 2.849046 0.000000 2.478357 5.014577 5.018806 4.284600 2.631924 2.792191 2.462719 1.432746 2.453555 0.000000 3.759057 4.171265 4.801002 3.778318 3.605942 2.416582 2.846368 2.470653 1.403182 1.422048 0.000000 2.873379 6.427188 6.416767 5.719172 1.197424 4.226819 3.758701 2.463281 3.775243 1.435031 2.495674 0.000000 2.612896 3.979568 2.433293 2.699906 5.698111 2.179350 1.091930 2.180571 3.466851 3.458014 3.938200 4.641492 0.000000 5.324959 2.423956 3.974937 2.695650 5.792304 2.174410 3.455863 3.940109 1.091684 3.456194 2.188743 4.679641 4.348741 0.000000 4.645674 4.842755 5.778174 4.668916 3.603255 3.418135 3.939829 3.455535 2.172707 2.173813 1.093609 2.719681 5.031713 2.538404 0.000000 0.993690 6.780478 5.922841 5.712141 2.857260 4.402765 3.243087 1.989839 4.727977 2.562298 3.971738 2.417400 3.593193 5.811094 4.686896 0.000000 2.3482798 0.5407080 0.4395082 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 3240 NPrTT= 17284 LenC2= 3007 LenP2D= 10935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.82D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -603.175602726450 -603.275262189789 -0.099659463339 -603.415683718091 -0.140421528302 -603.077866736067 0.337816982024 -603.426617083243 -0.348750347176 -603.460649277955 -0.034032194712 -603.461288240849 -0.000638962894 -603.461311115647 -0.000022874798 -603.461361200863 -0.000050085216 -603.461366710450 -0.000005509587 -603.461386789174 -0.000020078724 -603.461385983960 0.000000805214 -603.461386978140 -0.000000994180 -603.461386955362 0.000000022778 -603.461386991472 -0.000000036110 -603.461386997978 -0.000000006506 -603.461386998341 -0.000000000363 -603.461386998368 -0.000000000027 -603.461386998373 -0.000000000005 -603.461386998 19 6.015907482280e+02 -2.665279088569e+03 8.330222716009e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.02192672e-01 -1.80850492e-01 3.90679637e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 -0.021559572 0.017194888 0.000001806 0.048513392 -0.083747654 0.000010800 0.036823292 0.089819199 -0.000011949 -0.073423452 -0.005006813 -0.000000491 -0.090288479 -0.007427082 0.000000827 -0.003899221 -0.003274838 0.000001516 0.000090393 0.006918758 -0.000000871 0.013139798 0.000977159 0.000000055 0.010475062 -0.012589702 -0.000000418 -0.002328961 -0.004584098 0.000002693 -0.001783696 -0.009613768 -0.000000477 0.082293979 0.010791975 -0.000003885 -0.001406302 -0.003533429 -0.000000203 -0.000595655 0.002523730 0.000000129 -0.000131285 0.000615140 0.000000583 0.004080708 0.000936535 -0.000000116 0.090288479 0.029133296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.478845990445 -603.478885315743 -0.000039325298 -603.478871041546 0.000014274197 -603.478890782024 -0.000019740478 -603.478891731207 -0.000000949184 -603.478892312426 -0.000000581219 -603.478892359287 -0.000000046860 -603.478892371853 -0.000000012566 -603.478892372202 -0.000000000350 -603.478892372243 -0.000000000040 -603.478892372244 -0.000000000001 -603.478892372256 -0.000000000012 -603.478892372 12 6.007880478308e+02 -2.647180973954e+03 8.245260014349e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842490 -18.821358 -18.821330 -14.231844 -14.059206 -10.033639 -10.006940 -9.996344 -9.989802 -9.971460 -9.963335 -9.960815 -1.131226 -1.026361 -0.976366 -0.879783 -0.847072 -0.779513 -0.737154 -0.696339 -0.612566 -0.604826 -0.565269 -0.514336 -0.504590 -0.489486 -0.484619 -0.453176 -0.441208 -0.422445 -0.415367 -0.391207 -0.361286 -0.354913 -0.344338 -0.340518 -0.338821 -0.289354 -0.283023 -0.276595 -0.258499 -0.253047 -0.163231 -0.101024 -0.083485 -0.062429 -0.005432 0.005997 0.029049 0.070734 0.074527 0.097076 0.111988 0.125671 0.130895 0.140650 0.181239 0.184349 0.203409 0.214297 0.216280 0.251528 0.259116 0.275117 0.289821 0.291315 0.304800 0.322311 0.327231 0.342494 0.347716 0.350560 0.358354 0.366106 0.378911 0.384867 0.394503 0.432437 0.454341 0.465532 0.487156 0.506325 0.507045 0.516882 0.542574 0.566342 0.572845 0.579311 0.644002 0.653651 0.656580 0.668981 0.671619 0.704571 0.717986 0.718589 0.801572 0.814812 0.841871 0.856410 0.890743 0.900623 0.946566 0.981108 0.994583 1.024326 1.033167 1.100275 1.168236 1.265690 1.299341 1.366016 1.384982 1.527340 1.672550 1.735959 22.192452 22.470009 22.525858 22.541002 22.617210 22.653938 22.716413 31.318549 31.450221 41.428376 41.469193 41.536179 29.116351 29.116376 29.116980 22.046802 22.047946 15.956187 15.954995 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57.411478 57.406416 57.408859 57.394505 57.398105 57.382333 80.067052 80.058853 105.851588 105.845943 105.838460 6.007880478308D+02 PT658S 2018-03-28T02:30:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C H H H H -0.387537 -0.171135 -0.169019 0.039626 0.036248 0.405574 -0.478299 0.166110 -0.385965 0.294224 -0.322471 -0.294271 0.314183 0.292219 0.270024 0.390488 0.00000 -10.03364 -10.00694 -9.99634 -9.98980 -9.97146 -9.96334 -9.96081 -1.13123 -1.02636 -0.97637 -0.87978 -0.84707 -0.77951 -0.73715 -0.69634 -0.61257 -0.60483 -0.56527 -0.51434 -0.50459 -0.48949 -0.48462 -0.45318 -0.44121 -0.42244 -0.41537 -0.39121 -0.36129 -0.35491 -0.34434 -0.34052 -0.33882 -0.28935 -0.28302 -0.27659 -0.25850 -0.25305 -0.16323 -0.10102 -0.08348 -0.06243 -0.00543 0.00600 0.02905 0.07073 0.07453 0.09708 0.11199 0.12567 0.13089 0.14065 0.18124 0.18435 0.20341 0.21430 0.21628 0.25153 0.25912 0.27512 0.28982 0.29131 0.30480 0.32231 0.32723 0.34249 0.34772 0.35056 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53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13230 0.85943 0.95040 0.89614 1.03524 1.12217 1.30094 0.22756 0.35959 0.50734 1.13277 0.85880 0.99319 0.93063 1.23993 1.00981 1.03279 0.37545 0.25401 0.36554 1.13277 0.85880 0.99336 0.93099 1.30287 0.94714 1.03253 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-0.318731 -0.279452 0.317501 0.296795 0.270556 0.389851 0.00000 -7.89079666e-01 -3.53927336e-01 -5.19680387e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0056 -0.8996 -0.0013 2.1981 -94.5282 -65.0274 -68.0446 -3.7166 0.0076 0.0006 -18.6615 10.8393 7.8221 -3.7166 0.0076 0.0006 8.2930 -18.8519 -0.0260 -11.9191 21.7925 -0.0410 4.9077 1.4113 -0.0102 -0.0026 -2897.6107 -558.8363 -66.1326 -83.8790 0.2028 13.5979 -0.0012 0.0485 -0.0033 -469.2207 -374.4461 -113.2422 0.0097 0.0185 2.4539 0 -603.4788924 3.745E-9 8.684E-5 -13.8743334,8.0587895,5.8155439,-2.7632106,0.0056357,0.0004193 C01 [X(C7H4N2O3)] -0.7890797 -0.3539273 -0.0005197 @ -0.000070465 -0.000054700 -0.000000508 -0.000200728 -0.000008183 0.000015725 -0.000175586 -0.000024434 0.000015868 0.000149680 0.000031272 -0.000045168 -0.000076522 -0.000004808 -0.000053170 0.000309394 0.000065093 0.000010536 -0.000021556 -0.000182380 0.000005155 -0.000006690 0.000025787 -0.000005120 -0.000141747 0.000025645 0.000005847 -0.000007996 0.000206481 -0.000044864 0.000083563 -0.000087263 -0.000005905 0.000060369 -0.000032290 0.000101908 -0.000022963 0.000061673 -0.000000181 -0.000001254 -0.000054696 0.000000801 0.000042581 -0.000013708 -0.000001706 0.000079920 0.000046510 0.000000780 160.0865 AuxInfo=1/0/N:11,9,7,12,10,6,8,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s6;s1s7;s6;s8;s9s10;s5s10;s7;s9;s11;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000286148 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H4N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:11,9,7,12,10,6,8,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s6;s1s7;s6;s8;s9s10;s5s10;s7;s9;s11;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27236.inp" -scrdir="/scratch/" chk=000286148-Freq.chk nprocshared=4 mem=3GB #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 000286148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000088 0.003552 0.000833 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.280812e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 618.3880235161 128 304 128 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,9,7,12,10,6,8,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s6;s1s7;s6;s8;s9s10;s5s10;s7;s9;s11;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 6.004511 0.000000 4.979569 2.281198 0.000000 4.869922 1.289591 1.288640 0.000000 3.595877 7.617850 7.584893 6.914678 0.000000 3.664553 2.382216 2.385217 1.492409 5.422587 0.000000 2.384318 3.640178 2.760851 2.485981 4.886251 1.404822 0.000000 1.386392 4.798014 4.171212 3.776025 3.527646 2.416700 1.410925 0.000000 4.234542 2.769020 3.654867 2.499940 4.937718 1.414908 2.480985 2.849046 0.000000 2.478357 5.014577 5.018806 4.284600 2.631924 2.792191 2.462719 1.432745 2.453556 0.000000 3.759057 4.171265 4.801002 3.778318 3.605942 2.416582 2.846368 2.470653 1.403182 1.422049 0.000000 2.873379 6.427188 6.416766 5.719172 1.197424 4.226819 3.758702 2.463281 3.775243 1.435031 2.495674 0.000000 2.612896 3.979568 2.433293 2.699907 5.698111 2.179350 1.091929 2.180571 3.466852 3.458014 3.938200 4.641492 0.000000 5.324959 2.423956 3.974937 2.695650 5.792304 2.174410 3.455863 3.940108 1.091683 3.456194 2.188742 4.679640 4.348741 0.000000 4.645674 4.842754 5.778173 4.668916 3.603255 3.418135 3.939829 3.455535 2.172706 2.173813 1.093609 2.719681 5.031713 2.538403 0.000000 0.993689 6.780478 5.922841 5.712141 2.857261 4.402765 3.243087 1.989839 4.727977 2.562297 3.971738 2.417400 3.593193 5.811093 4.686896 0.000000 C7H4N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,9,7,12,10,6,8,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s6;s1s7;s6;s8;s9s10;s5s10;s7;s9;s11;s1;/rC:;;;;;;;;;;;;;;;; 2.3482792 0.5407081 0.4395082 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= 3240 NPrTT= 17284 LenC2= 3007 LenP2D= 10935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.82D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -603.176765816102 -603.275601051543 -0.098835235441 -603.422826487788 -0.147225436245 -602.983189279855 0.439637207933 -603.432569025718 -0.449379745863 -603.476335358800 -0.043766333082 -603.477614100750 -0.001278741950 -603.478745067292 -0.001130966542 -603.478859234788 -0.000114167495 -603.478867228664 -0.000007993876 -603.478868007187 -0.000000778523 -603.478884252591 -0.000016245405 -603.478884354550 -0.000000101958 -603.478884318258 0.000000036292 -603.478884368030 -0.000000049772 -603.478884379735 -0.000000011705 -603.478884379968 -0.000000000233 -603.478884380065 -0.000000000096 -603.478884380079 -0.000000000014 -603.478884380073 0.000000000005 -603.478884380 20 6.007881120614e+02 -2.647181072002e+03 8.245260520446e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 402653184 MDV= 368498811 LenX= 368498811 LenY= 368481986 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163188. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.08D-15 1.96D-09 XBig12= 5.44D+02 1.44D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.08D-15 1.96D-09 XBig12= 5.30D+02 5.90D+00. 48 vectors produced by pass 2 Test12= 7.08D-15 1.96D-09 XBig12= 1.07D+00 1.77D-01. 48 vectors produced by pass 3 Test12= 7.08D-15 1.96D-09 XBig12= 1.17D-03 4.76D-03. 45 vectors produced by pass 4 Test12= 7.08D-15 1.96D-09 XBig12= 3.68D-07 8.78D-05. 16 vectors produced by pass 5 Test12= 7.08D-15 1.96D-09 XBig12= 4.62D-11 9.38D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.96D-09 XBig12= 5.24D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 255 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.796 -1.825 104.887 -0.016 -0.001 37.676 368.681 0.246 295.081 -0.070 -0.005 53.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT416.400S 2018-03-28T02:32:09.000+02:00 -18.84249 -18.82135 -18.82133 -14.23184 -14.05921 -10.03364 -10.00694 -9.99634 -9.98980 -9.97146 -9.96333 -9.96081 -1.13122 -1.02636 -0.97636 -0.87978 -0.84707 -0.77951 -0.73715 -0.69634 -0.61257 -0.60482 -0.56527 -0.51434 -0.50459 -0.48949 -0.48462 -0.45318 -0.44121 -0.42244 -0.41537 -0.39121 -0.36129 -0.35491 -0.34434 -0.34052 -0.33882 -0.28935 -0.28302 -0.27659 -0.25850 -0.25305 -0.16323 -0.10102 -0.08348 -0.06243 -0.00543 0.00600 0.02905 0.07073 0.07453 0.09708 0.11199 0.12567 0.13090 0.14065 0.18124 0.18435 0.20341 0.21429 0.21627 0.25153 0.25911 0.27511 0.28983 0.29131 0.30480 0.32232 0.32723 0.34249 0.34772 0.35058 0.35836 0.36611 0.37892 0.38487 0.39450 0.43244 0.45435 0.46553 0.48716 0.50633 0.50705 0.51689 0.54258 0.56634 0.57285 0.57931 0.64400 0.65365 0.65659 0.66898 0.67162 0.70457 0.71799 0.71859 0.80156 0.81481 0.84187 0.85642 0.89074 0.90062 0.94656 0.98111 0.99457 1.02431 1.03315 1.10027 1.16823 1.26567 1.29935 1.36602 1.38498 1.52733 1.67255 1.73596 22.19245 22.47001 22.52586 22.54100 22.61721 22.65394 22.71641 31.31855 31.45022 41.42838 41.46919 41.53618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C H H H H -0.391093 -0.192934 -0.190008 0.027330 0.007122 0.431944 -0.464074 0.168933 -0.376332 0.302650 -0.318769 -0.279478 0.317511 0.296792 0.270558 0.389848 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.001245 -0.192934 -0.190008 0.027330 0.007122 0.431944 -0.146563 0.168933 -0.079541 0.302650 -0.048211 -0.279478 0.00000 7.79238755e-01 -3.75087440e-01 5.19228387e-04 1.69796340e+02 -1.82460102e+00 1.04886916e+02 -1.59215173e-02 -1.48318111e-03 3.76763774e+01 -6.2294 -0.0009 -0.0007 0.0005 6.4007 7.7227 56.6041 79.1799 121.4641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.6031 79.1775 121.4637 194.6890 208.8980 242.6108 321.6890 372.2576 413.1619 451.1523 460.8123 507.2526 516.7348 563.4948 596.3939 612.8016 704.1127 719.1363 740.8540 750.3428 848.1956 917.5043 920.9375 981.8941 1059.2463 1108.2468 1158.6444 1185.8539 1211.4319 1254.1197 1272.7805 1378.1937 1398.2405 1441.8501 1467.5491 1582.7523 1623.2081 2166.4418 3169.3076 3197.6655 3200.0922 3520.1336 12.6581 10.1569 11.4197 5.5451 8.2504 6.8950 12.9389 6.9534 4.1851 1.1415 10.0016 4.5864 7.8114 5.4068 8.1304 5.6215 5.6192 6.3260 3.9689 11.6811 1.4525 6.2073 1.5023 1.3454 2.1448 1.7120 1.4459 2.8052 10.3848 2.2812 1.5242 11.8000 8.9692 3.7429 2.9904 8.4352 6.9063 12.6206 1.0912 1.0931 1.0959 1.0661 0.0239 0.0375 0.0993 0.1238 0.2121 0.2391 0.7889 0.5677 0.4209 0.1369 1.2513 0.6953 1.2289 1.0115 1.7038 1.2438 1.6414 1.9275 1.2835 3.8748 0.6157 3.0787 0.7507 0.7643 1.4179 1.2388 1.1436 2.3243 8.9794 2.1139 1.4548 13.2055 10.3316 4.5846 3.7947 12.4501 10.7213 34.8999 6.4575 6.5853 6.6122 7.7831 0.0034 6.9698 8.8731 0.3841 0.1576 0.1035 0.6153 8.4542 1.2908 147.8718 0.4917 22.1166 1.3018 0.6791 4.7922 5.2965 17.3481 5.4503 2.3001 45.1770 36.7825 26.5714 32.5733 0.4101 25.1289 4.4637 142.6059 75.8569 262.0802 11.1874 17.5164 90.7102 55.2838 51.5304 67.6355 19.8045 16.6507 24.2276 1.4962 8.5813 6.6444 61.5777 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.30 0.00 0.00 0.54 0.00 0.00 -0.58 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 -0.27 0.00 0.00 0.29 0.00 0.00 -0.12 0.00 0.00 0.30 0.00 0.00 0.19 0.00 0.00 0.11 0.00 0.00 0.51 0.00 0.00 -0.16 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 -0.31 0.00 0.00 -0.17 0.00 0.00 -0.31 0.00 0.00 0.14 0.00 0.00 -0.07 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 -0.08 0.09 -0.24 0.00 -0.12 0.15 0.00 0.14 0.12 0.00 0.00 0.07 0.00 0.01 0.71 0.00 -0.01 -0.08 0.00 0.04 -0.12 0.00 0.02 -0.19 0.00 -0.08 -0.11 0.00 -0.03 -0.22 0.00 -0.07 -0.18 0.00 -0.02 0.01 0.00 0.08 -0.10 0.00 -0.12 -0.08 0.00 -0.12 -0.21 0.00 0.08 -0.31 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