Gaussian 16 GINC-BERON207 GRUFOR coments ES64L-G16RevC.02 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 16 16 32 32 206 (6D, 7F) 6-31+G(d,p) 42 42 C1[X(C6H7BO2)] C1[X(C6H7BO2)] RM06 6-31+G(d,p) FOpt #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 114.874 0 1 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:.1728,0,0;-.5498,1.2019,.0079;-.5499,-1.2019,-.0079;-1.9423,1.2067,.0088;-.0091,2.1469,.014;-1.9423,-1.2067,-.0088;-.0091,-2.147,-.014;-2.6407,0,0;-2.4846,2.1496,.0161;-2.4846,-2.1496,-.0161;-3.7285,0,0;1.7364,0,0;2.379,1.2079,-.0167;3.3415,1.1739,-.0202;2.379,-1.2079,.0167;3.3415,-1.1739,.0202; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=BoronicAcid.log chk=BoronicAcid.chk Mem=12000MB NProc=12 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2101,71=1,72=2,74=-54/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2105,71=1,72=2,74=-54/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 1 12 1 12 1 1 1 11 16 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 15.9949146 1.0078250 15.9949146 1.0078250 0 0 0 0 1 0 1 0 1 1 1 3 0 1 0 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 /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 6 6 8 12 12 13 15 2 3 12 4 5 6 7 8 9 8 10 11 13 15 14 16 1.4025 1.4025 1.5636 1.3924 1.0888 1.3924 1.0888 1.3942 1.0878 1.3942 1.0878 1.0879 1.3683 1.3683 0.9632 0.9632 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 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 1 1 13 12 12 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 15 3 12 12 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 13 15 15 14 16 117.9683 121.0157 121.016 121.2105 119.2068 119.5827 121.2107 119.2067 119.5826 119.8666 120.0996 120.0338 119.8663 120.0999 120.0338 119.8776 120.0614 120.0611 118.0092 118.009 123.9818 115.9858 115.9869 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 3 3 12 12 2 2 12 12 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 1 15 1 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 2 2 2 2 3 3 3 3 12 12 12 12 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 15 15 4 5 4 5 6 7 6 7 13 15 13 15 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 14 14 16 16 0.0414 -179.9972 -179.9584 0.003 0.0418 -179.9965 -179.9584 0.0033 -1.1689 178.8319 178.8313 -1.1679 -0.0828 179.9273 179.9559 -0.034 -0.083 179.9273 179.9554 -0.0343 0.0409 -179.9591 -179.9692 0.0308 0.0408 -179.9592 -179.9695 0.0304 -179.7368 0.2623 -179.7363 0.2645 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 0.10000e-02 0.10000e-05 F 206 A 206 A 337 206 393.5289097862 16 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 206 RedAO= T EigKep= 4.59D-06 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Berny optimization. local minimum Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00454 0.01553 0.01616 0.02072 0.02116 0.02127 0.02157 0.02165 0.02172 0.02178 0.02179 0.02640 0.02640 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.22000 0.22000 0.23467 0.25000 0.25000 0.25000 0.26528 0.34950 0.34950 0.35060 0.35065 0.35065 0.41833 0.42042 0.45584 0.45992 0.46660 0.46902 0.51302 0.51302 0.54796 0.54796 Linear search 1 2 0.00026394 0.00000005 0.00000003 0.00000000 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 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 2.65028 2.65030 2.95475 2.63127 2.05756 2.63126 2.05755 2.63470 2.05570 2.63470 2.05570 2.05577 2.58574 2.58574 1.82014 1.82014 2.05894 2.11212 2.11213 2.11552 2.08055 2.08711 2.11553 2.08055 2.08711 2.09207 2.09613 2.09499 2.09206 2.09614 2.09498 2.09226 2.09547 2.09546 2.05965 2.05965 2.16389 2.02433 2.02435 0.00072 -3.14154 -3.14087 0.00005 0.00073 -3.14153 -3.14087 0.00006 -0.02040 3.12121 3.12120 -0.02038 -0.00145 3.14032 3.14082 -0.00059 -0.00145 3.14032 3.14081 -0.00060 0.00071 -3.14088 -3.14106 0.00054 0.00071 -3.14088 -3.14106 0.00053 -3.13700 0.00458 -3.13699 0.00462 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 0.00000 -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 -0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00049 -0.00052 -0.00050 -0.00053 -0.00004 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00007 0.00010 0.00010 0.00006 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00049 -0.00052 -0.00050 -0.00053 -0.00004 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00007 0.00010 0.00010 0.00006 2.65029 2.65029 2.95474 2.63127 2.05755 2.63127 2.05755 2.63470 2.05570 2.63470 2.05570 2.05577 2.58574 2.58574 1.82014 1.82014 2.05894 2.11212 2.11212 2.11552 2.08055 2.08712 2.11552 2.08055 2.08712 2.09206 2.09614 2.09498 2.09206 2.09614 2.09498 2.09226 2.09546 2.09546 2.05965 2.05965 2.16388 2.02432 2.02433 0.00075 -3.14152 -3.14085 0.00007 0.00075 -3.14153 -3.14085 0.00007 -0.02089 3.12068 3.12070 -0.02091 -0.00149 3.14031 3.14079 -0.00061 -0.00149 3.14031 3.14079 -0.00061 0.00073 -3.14086 -3.14106 0.00053 0.00073 -3.14086 -3.14106 0.00053 -3.13693 0.00468 -3.13689 0.00468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001068 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.000685e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 6 6 8 12 12 13 15 2 3 12 4 5 6 7 8 9 8 10 11 13 15 14 16 1.4025 1.4025 1.5636 1.3924 1.0888 1.3924 1.0888 1.3942 1.0878 1.3942 1.0878 1.0879 1.3683 1.3683 0.9632 0.9632 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 1 1 13 12 12 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 15 3 12 12 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 13 15 15 14 16 117.9683 121.0157 121.016 121.2105 119.2068 119.5827 121.2107 119.2067 119.5826 119.8666 120.0996 120.0338 119.8663 120.0999 120.0338 119.8776 120.0614 120.0611 118.0092 118.009 123.9818 115.9858 115.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 3 12 12 2 2 12 12 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 2 2 2 2 3 3 3 3 12 12 12 12 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 15 4 5 4 5 6 7 6 7 13 15 13 15 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 14 14 16 0.0414 -179.9972 -179.9584 0.003 0.0418 -179.9965 -179.9584 0.0033 -1.1689 178.8319 178.8313 -1.1679 -0.0828 179.9273 179.9559 -0.034 -0.083 179.9273 179.9554 -0.0343 0.0409 -179.9591 -179.9692 0.0308 0.0408 -179.9592 -179.9695 0.0304 -179.7368 0.2623 -179.7363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:.1728,0,0;-.5499,1.2019,.0079;-.5499,-1.2019,-.0079;-1.9423,1.2067,.0088;-.0091,2.147,.014;-1.9423,-1.2067,-.0088;-.0091,-2.147,-.014;-2.6407,0,0;-2.4846,2.1496,.0161;-2.4846,-2.1496,-.0161;-3.7285,0,0;1.7364,0,0;2.379,1.2079,-.0167;3.3415,1.1739,-.0202;2.379,-1.2079,.0167;3.3415,-1.1739,.0202; 0.000000 1.402470 0.000000 1.402476 2.403909 0.000000 2.435066 1.392407 2.782141 0.000000 2.154692 1.088812 3.392330 2.149701 0.000000 2.435073 2.782148 1.392405 2.413375 3.870951 0.000000 2.154696 3.392328 1.088811 3.870944 4.294001 2.149697 0.000000 2.813459 2.411669 2.411664 1.394224 3.396266 1.394223 3.396260 0.000000 3.418027 2.154399 3.869969 1.087830 2.475490 3.399901 4.958774 2.155334 0.000000 3.418036 3.869976 2.154401 3.399901 4.958782 1.087831 2.475491 2.155334 4.299354 0.000000 3.901325 3.398328 3.398321 2.155656 4.294602 2.155653 4.294595 1.087866 2.483637 2.483631 0.000000 1.563584 2.582940 2.582950 3.871494 2.767014 3.871502 2.767026 4.377043 4.736860 4.736872 5.464909 0.000000 2.515259 2.928925 3.792826 4.321290 2.566244 4.950077 4.118040 5.162941 4.953999 5.909950 6.225814 1.368314 0.000000 3.379238 3.891588 4.559338 5.283965 3.489250 5.795302 4.717508 6.096309 5.907386 6.707429 7.166873 1.988691 0.963178 0.000000 2.515257 3.792816 2.928933 4.950069 4.118028 4.321296 2.566257 5.162941 5.909939 4.954011 6.225814 1.368314 2.416095 2.569226 0.000000 3.379244 4.559338 3.891595 5.795302 4.717510 5.283971 3.489257 6.096312 6.707427 5.907395 7.166876 1.988702 2.569244 2.348124 0.963177 0.000000 C6H7BO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:-.1728,0,0;.5499,-1.2019,.0079;.5499,1.2019,-.0079;1.9423,-1.2067,.0088;.0091,-2.147,.014;1.9423,1.2067,-.0088;.0091,2.147,-.014;2.6407,0,0;2.4846,-2.1496,.0161;2.4846,2.1496,-.0161;3.7285,0,0;-1.7364,0,0;-2.379,-1.2079,-.0167;-3.3415,-1.1739,-.0202;-2.379,1.2079,.0167;-3.3415,1.1739,.0202; 3.6704508 1.1358718 0.8674743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:.1728,0,0;-.5499,1.2019,.0079;-.5499,-1.2019,-.0079;-1.9423,1.2067,.0088;-.0091,2.147,.014;-1.9423,-1.2067,-.0088;-.0091,-2.147,-.014;-2.6407,0,0;-2.4846,2.1496,.0161;-2.4846,-2.1496,-.0161;-3.7285,0,0;1.7364,0,0;2.379,1.2079,-.0167;3.3415,1.1739,-.0202;2.379,-1.2079,.0167;3.3415,-1.1739,.0202; 0.000000 1.402470 0.000000 1.402476 2.403909 0.000000 2.435066 1.392407 2.782141 0.000000 2.154692 1.088812 3.392330 2.149701 0.000000 2.435073 2.782148 1.392405 2.413375 3.870951 0.000000 2.154696 3.392328 1.088811 3.870944 4.294001 2.149697 0.000000 2.813459 2.411669 2.411664 1.394224 3.396266 1.394223 3.396260 0.000000 3.418027 2.154399 3.869969 1.087830 2.475490 3.399901 4.958774 2.155334 0.000000 3.418036 3.869976 2.154401 3.399901 4.958782 1.087831 2.475491 2.155334 4.299354 0.000000 3.901325 3.398328 3.398321 2.155656 4.294602 2.155653 4.294595 1.087866 2.483637 2.483631 0.000000 1.563584 2.582940 2.582950 3.871494 2.767014 3.871502 2.767026 4.377043 4.736860 4.736872 5.464909 0.000000 2.515259 2.928925 3.792826 4.321290 2.566244 4.950077 4.118040 5.162941 4.953999 5.909950 6.225814 1.368314 0.000000 3.379238 3.891588 4.559338 5.283965 3.489250 5.795302 4.717508 6.096309 5.907386 6.707429 7.166873 1.988691 0.963178 0.000000 2.515257 3.792816 2.928933 4.950069 4.118028 4.321296 2.566257 5.162941 5.909939 4.954011 6.225814 1.368314 2.416095 2.569226 0.000000 3.379244 4.559338 3.891595 5.795302 4.717510 5.283971 3.489257 6.096312 6.707427 5.907395 7.166876 1.988702 2.569244 2.348124 0.963177 0.000000 C6H7BO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:-.1728,0,0;.5499,-1.2019,.0079;.5499,1.2019,-.0079;1.9423,-1.2067,.0088;.0091,-2.147,.014;1.9423,1.2067,-.0088;.0091,2.147,-.014;2.6407,0,0;2.4846,-2.1496,.0161;2.4846,2.1496,-.0161;3.7285,0,0;-1.7364,0,0;-2.379,-1.2079,-.0167;-3.3415,-1.1739,-.0202;-2.379,1.2079,.0167;-3.3415,1.1739,.0202; 3.6704508 1.1358718 0.8674743 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -407.838436331917 -407.924978731580 -0.086542399663 -408.043073962890 -0.118095231310 -408.045491343702 -0.002417380813 -408.045941836753 -0.000450493051 -408.045955342596 -0.000013505843 -408.045955856952 -0.000000514356 -408.045955932516 -0.000000075563 -408.045955953056 -0.000000020541 -408.045955953410 -0.000000000354 -408.045955953510 -0.000000000100 -408.045955953513 -0.000000000004 -408.045955953508 0.000000000005 -408.045955954 13 4.038111880470e+02 -1.738338251694e+03 5.329521979074e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572774150 LenY= 1572731273 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT297.600S 2025-01-22T17:16:48.000 -19.25867 -19.25867 -10.27103 -10.26815 -10.26814 -10.26718 -10.26715 -10.25071 -6.85193 -1.07532 -1.04321 -0.87007 -0.76191 -0.76068 -0.62754 -0.61862 -0.58047 -0.56449 -0.52394 -0.46145 -0.45866 -0.45797 -0.43107 -0.42017 -0.40773 -0.38074 -0.37222 -0.35416 -0.34973 -0.34026 -0.27001 -0.26914 -0.03650 -0.03207 -0.01402 -0.01383 -0.01158 -0.00608 0.00487 0.00893 0.02072 0.04129 0.04333 0.05242 0.06592 0.07507 0.09035 0.09530 0.09819 0.10881 0.10952 0.11769 0.12329 0.13538 0.14389 0.14508 0.14520 0.15329 0.16156 0.16931 0.18161 0.18402 0.19604 0.19895 0.20299 0.21058 0.21131 0.21460 0.22230 0.23130 0.23187 0.25488 0.26120 0.27664 0.27682 0.29891 0.31772 0.31983 0.32354 0.34539 0.37153 0.38810 0.41343 0.41626 0.45273 0.48530 0.55054 0.56869 0.61293 0.64466 0.65498 0.67123 0.68646 0.69220 0.71346 0.72437 0.72671 0.73630 0.75621 0.76863 0.80550 0.80609 0.86157 0.87484 0.87848 0.89646 0.91078 0.94856 0.96253 0.99356 1.03173 1.03763 1.07141 1.08821 1.10988 1.12537 1.13189 1.14020 1.17293 1.21616 1.21860 1.22422 1.23229 1.23892 1.27355 1.29972 1.30988 1.31381 1.36155 1.37489 1.39924 1.41595 1.41705 1.43965 1.47082 1.51991 1.57360 1.64552 1.65321 1.66857 1.68344 1.71582 1.76888 1.81155 1.81987 1.84533 1.87185 1.90004 1.94156 1.96137 1.97452 2.01274 2.04893 2.05645 2.07842 2.09982 2.19471 2.21830 2.23356 2.26501 2.28989 2.31908 2.36220 2.36541 2.37864 2.39041 2.40736 2.43539 2.45773 2.49171 2.51665 2.55153 2.55591 2.57616 2.62025 2.62571 2.65527 2.68251 2.70083 2.70612 2.72717 2.81245 2.81521 2.88032 2.93722 3.03955 3.06049 3.13548 3.18188 3.24405 3.26232 3.35106 3.39932 3.45203 3.48016 3.55354 3.77030 3.81844 4.24895 4.25081 4.27593 4.38957 4.45440 4.47851 4.54946 4.80994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C H C H C H H H B O H O H -0.621559 -0.009969 -0.009970 -0.095710 0.155591 -0.095705 0.155590 -0.177768 0.162294 0.162295 0.165277 0.727805 -0.665570 0.406484 -0.665573 0.406485 -0.00000 -1.10039954e+00 1.42511268e-05 2.01653050e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7969 0.0000 0.0001 2.7969 -28.8233 -52.4140 -56.3625 -0.0001 -0.0001 -0.1065 17.0433 -6.5474 -10.4959 -0.0001 -0.0001 -0.1065 -90.4280 0.0002 0.0000 3.9768 0.0007 0.0003 -12.0364 0.0000 0.0001 -0.0886 -734.6428 -408.9118 -65.7977 -0.0016 -0.0011 -0.0006 -0.3549 -0.0000 0.1589 -242.6979 -221.4964 -90.0009 0.1714 -0.0001 -0.0000 (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)|(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)|(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)|(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)|(A)|(A) 0 1-A -408.045956 3.354E-9 6.128E-6 12.6712631,-4.867824,-7.8034391,-0.0000826,0.0000932,0.0792043 C01 [X(C6H7B1O2)] 1.1003995 -0.0000143 0.0000202 -0.000002740 -0.000003250 0.000000586 0.000000470 0.000003478 -0.000007495 0.000004093 -0.000000865 0.000007582 -0.000001127 -0.000000764 -0.000007472 0.000000023 -0.000000713 -0.000017218 -0.000000962 0.000001228 0.000007742 0.000000609 0.000000361 0.000016826 0.000001158 0.000000564 -0.000000218 -0.000000687 0.000000625 -0.000016045 -0.000000134 -0.000000449 0.000015948 -0.000000451 0.000000393 0.000000078 -0.000000165 -0.000000868 -0.000001409 0.000001215 -0.000000645 -0.000007851 -0.000000839 -0.000001200 -0.000011668 -0.000000006 -0.000000183 0.000009203 -0.000000457 0.000002289 0.000011410 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:.1728,0,0;-.5499,1.2019,.0079;-.5499,-1.2019,-.0079;-1.9423,1.2067,.0088;-.0091,2.147,.014;-1.9423,-1.2067,-.0088;-.0091,-2.147,-.014;-2.6407,0,0;-2.4846,2.1496,.0161;-2.4846,-2.1496,-.0161;-3.7285,0,0;1.7364,0,0;2.379,1.2079,-.0167;3.3415,1.1739,-.0202;2.379,-1.2079,.0167;3.3415,-1.1739,.0202; Gaussian 16 GINC-BERON207 GRUFOR coments ES64L-G16RevC.02 42 C1[X(C6H7BO2)] RM06 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:.1728,0,0;-.5499,1.2019,.0079;-.5499,-1.2019,-.0079;-1.9423,1.2067,.0088;-.0091,2.147,.014;-1.9423,-1.2067,-.0088;-.0091,-2.147,-.014;-2.6407,0,0;-2.4846,2.1496,.0161;-2.4846,-2.1496,-.0161;-3.7285,0,0;1.7364,0,0;2.379,1.2079,-.0167;3.3415,1.1739,-.0202;2.379,-1.2079,.0167;3.3415,-1.1739,.0202; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 1 12 1 12 1 1 1 11 16 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 15.9949146 1.0078250 15.9949146 1.0078250 0 0 0 0 1 0 1 0 1 1 1 3 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "BoronicAcid.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 6 6 8 12 12 13 15 2 3 12 4 5 6 7 8 9 8 10 11 13 15 14 16 1.4025 1.4025 1.5636 1.3924 1.0888 1.3924 1.0888 1.3942 1.0878 1.3942 1.0878 1.0879 1.3683 1.3683 0.9632 0.9632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 1 1 13 12 12 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 15 3 12 12 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 13 15 15 14 16 117.9683 121.0157 121.016 121.2105 119.2068 119.5827 121.2107 119.2067 119.5826 119.8666 120.0996 120.0338 119.8663 120.0999 120.0338 119.8776 120.0614 120.0611 118.0092 118.009 123.9818 115.9858 115.9869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 12 12 2 2 12 12 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 1 15 1 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 2 2 2 2 3 3 3 3 12 12 12 12 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 15 15 4 5 4 5 6 7 6 7 13 15 13 15 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 14 14 16 16 0.0414 -179.9972 -179.9584 0.003 0.0418 -179.9965 -179.9584 0.0033 -1.1689 178.8319 178.8313 -1.1679 -0.0828 179.9273 179.9559 -0.034 -0.083 179.9273 179.9554 -0.0343 0.0409 -179.9591 -179.9692 0.0308 0.0408 -179.9592 -179.9695 0.0304 -179.7368 0.2623 -179.7363 0.2645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00053 0.00767 0.01128 0.01402 0.01698 0.01745 0.02154 0.02389 0.02508 0.02669 0.02756 0.02777 0.04124 0.09445 0.10348 0.10865 0.11524 0.11759 0.11808 0.12307 0.15049 0.16895 0.18426 0.18656 0.18994 0.19266 0.28768 0.29750 0.35458 0.35608 0.35760 0.35785 0.35956 0.38539 0.41348 0.41727 0.47000 0.47094 0.47903 0.51272 0.54749 0.55207 Angle between quadratic step and forces= 59.78 degrees. 1 2 3 0.00259089 0.00000505 0.00000000 0.00000284 0.00000000 0.00000000 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 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 2.65028 2.65030 2.95475 2.63127 2.05756 2.63126 2.05755 2.63470 2.05570 2.63470 2.05570 2.05577 2.58574 2.58574 1.82014 1.82014 2.05894 2.11212 2.11213 2.11552 2.08055 2.08711 2.11553 2.08055 2.08711 2.09207 2.09613 2.09499 2.09206 2.09614 2.09498 2.09226 2.09547 2.09546 2.05965 2.05965 2.16389 2.02433 2.02435 0.00072 -3.14154 -3.14087 0.00005 0.00073 -3.14153 -3.14087 0.00006 -0.02040 3.12121 3.12120 -0.02038 -0.00145 3.14032 3.14082 -0.00059 -0.00145 3.14032 3.14081 -0.00060 0.00071 -3.14088 -3.14106 0.00054 0.00071 -3.14088 -3.14106 0.00053 -3.13700 0.00458 -3.13699 0.00462 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 0.00000 -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 -0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00005 -0.00004 0.00009 0.00015 0.00013 0.00018 0.00004 0.00018 0.00004 0.00018 0.00003 0.00018 0.00003 -0.00486 -0.00488 -0.00487 -0.00488 -0.00036 -0.00030 -0.00022 -0.00016 -0.00036 -0.00030 -0.00021 -0.00015 0.00018 0.00018 0.00012 0.00012 0.00018 0.00018 0.00012 0.00012 0.00108 0.00110 0.00107 0.00106 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00005 -0.00004 0.00009 0.00015 0.00013 0.00018 0.00004 0.00018 0.00004 0.00018 0.00003 0.00018 0.00003 -0.00486 -0.00488 -0.00487 -0.00488 -0.00036 -0.00030 -0.00022 -0.00016 -0.00036 -0.00030 -0.00021 -0.00015 0.00018 0.00018 0.00012 0.00012 0.00018 0.00018 0.00012 0.00012 0.00108 0.00110 0.00107 0.00106 2.65029 2.65029 2.95476 2.63127 2.05755 2.63127 2.05755 2.63470 2.05570 2.63470 2.05570 2.05577 2.58574 2.58574 1.82014 1.82014 2.05894 2.11212 2.11212 2.11552 2.08055 2.08712 2.11552 2.08055 2.08712 2.09206 2.09614 2.09498 2.09206 2.09614 2.09498 2.09226 2.09546 2.09546 2.05960 2.05960 2.16398 2.02448 2.02448 0.00091 -3.14150 -3.14069 0.00009 0.00091 -3.14150 -3.14069 0.00009 -0.02526 3.11633 3.11633 -0.02526 -0.00181 3.14002 3.14060 -0.00075 -0.00181 3.14002 3.14060 -0.00075 0.00089 -3.14070 -3.14094 0.00065 0.00089 -3.14070 -3.14094 0.00065 -3.13592 0.00568 -3.13592 0.00568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.010550 0.002591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.766206e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 6 6 8 12 12 13 15 2 3 12 4 5 6 7 8 9 8 10 11 13 15 14 16 1.4025 1.4025 1.5636 1.3924 1.0888 1.3924 1.0888 1.3942 1.0878 1.3942 1.0878 1.0879 1.3683 1.3683 0.9632 0.9632 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 1 1 13 12 12 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 15 3 12 12 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 13 15 15 14 16 117.9683 121.0157 121.016 121.2105 119.2068 119.5827 121.2107 119.2067 119.5826 119.8666 120.0996 120.0338 119.8663 120.0999 120.0338 119.8776 120.0614 120.0611 118.0092 118.009 123.9818 115.9858 115.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 3 12 12 2 2 12 12 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 2 2 2 2 3 3 3 3 12 12 12 12 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 15 4 5 4 5 6 7 6 7 13 15 13 15 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 14 14 16 0.0414 -179.9972 -179.9584 0.003 0.0418 -179.9965 -179.9584 0.0033 -1.1689 178.8319 178.8313 -1.1679 -0.0828 179.9273 179.9559 -0.034 -0.083 179.9273 179.9554 -0.0343 0.0409 -179.9591 -179.9692 0.0308 0.0408 -179.9592 -179.9695 0.0304 -179.7368 0.2623 -179.7363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 206 A 206 A 206 337 206 32 32 393.5289097862 16 16 16 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.402470 0.000000 1.402476 2.403909 0.000000 2.435066 1.392407 2.782141 0.000000 2.154692 1.088812 3.392330 2.149701 0.000000 2.435073 2.782148 1.392405 2.413375 3.870951 0.000000 2.154696 3.392328 1.088811 3.870944 4.294001 2.149697 0.000000 2.813459 2.411669 2.411664 1.394224 3.396266 1.394223 3.396260 0.000000 3.418027 2.154399 3.869969 1.087830 2.475490 3.399901 4.958774 2.155334 0.000000 3.418036 3.869976 2.154401 3.399901 4.958782 1.087831 2.475491 2.155334 4.299354 0.000000 3.901325 3.398328 3.398321 2.155656 4.294602 2.155653 4.294595 1.087866 2.483637 2.483631 0.000000 1.563584 2.582940 2.582950 3.871494 2.767014 3.871502 2.767026 4.377043 4.736860 4.736872 5.464909 0.000000 2.515259 2.928925 3.792826 4.321290 2.566244 4.950077 4.118040 5.162941 4.953999 5.909950 6.225814 1.368314 0.000000 3.379238 3.891588 4.559338 5.283965 3.489250 5.795302 4.717508 6.096309 5.907386 6.707429 7.166873 1.988691 0.963178 0.000000 2.515257 3.792816 2.928933 4.950069 4.118028 4.321296 2.566257 5.162941 5.909939 4.954011 6.225814 1.368314 2.416095 2.569226 0.000000 3.379244 4.559338 3.891595 5.795302 4.717510 5.283971 3.489257 6.096312 6.707427 5.907395 7.166876 1.988702 2.569244 2.348124 0.963177 0.000000 C6H7BO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:-.1728,0,0;.5499,-1.2019,.0079;.5499,1.2019,-.0079;1.9423,-1.2067,.0088;.0091,-2.147,.014;1.9423,1.2067,-.0088;.0091,2.147,-.014;2.6407,0,0;2.4846,-2.1496,.0161;2.4846,2.1496,-.0161;3.7285,0,0;-1.7364,0,0;-2.379,-1.2079,-.0167;-3.3415,-1.1739,-.0202;-2.379,1.2079,.0167;-3.3415,1.1739,.0202; 3.6704508 1.1358718 0.8674743 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. One-electron integral symmetry used in STVInt NBasis= 206 RedAO= T EigKep= 4.59D-06 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -408.045955953512 -408.045955954 1 4.038111880781e+02 -1.738338252018e+03 5.329521982001e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572774150 LenY= 1572731273 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 4937 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=239703522. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. 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= 1.09D-14 1.96D-09 XBig12= 1.12D+02 7.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.09D-14 1.96D-09 XBig12= 1.43D+01 1.04D+00. 48 vectors produced by pass 2 Test12= 1.09D-14 1.96D-09 XBig12= 1.32D-01 6.80D-02. 48 vectors produced by pass 3 Test12= 1.09D-14 1.96D-09 XBig12= 1.09D-03 6.77D-03. 48 vectors produced by pass 4 Test12= 1.09D-14 1.96D-09 XBig12= 7.44D-06 4.62D-04. 48 vectors produced by pass 5 Test12= 1.09D-14 1.96D-09 XBig12= 5.35D-08 3.59D-05. 29 vectors produced by pass 6 Test12= 1.09D-14 1.96D-09 XBig12= 2.21D-10 1.89D-06. 3 vectors produced by pass 7 Test12= 1.09D-14 1.96D-09 XBig12= 5.00D-13 9.50D-08. 1 vectors produced by pass 8 Test12= 1.09D-14 1.96D-09 XBig12= 8.56D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 321 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.440 0.000 130.229 -0.000 -0.240 69.078 156.527 0.000 146.766 -0.000 -0.331 73.407 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT1723.900S 2025-01-22T17:19:16.000 -19.25867 -19.25867 -10.27103 -10.26815 -10.26814 -10.26718 -10.26715 -10.25071 -6.85193 -1.07532 -1.04321 -0.87007 -0.76191 -0.76068 -0.62754 -0.61862 -0.58047 -0.56449 -0.52394 -0.46145 -0.45866 -0.45797 -0.43107 -0.42017 -0.40773 -0.38074 -0.37222 -0.35416 -0.34973 -0.34026 -0.27001 -0.26914 -0.03650 -0.03207 -0.01402 -0.01383 -0.01158 -0.00608 0.00487 0.00893 0.02072 0.04129 0.04333 0.05242 0.06592 0.07507 0.09035 0.09530 0.09819 0.10881 0.10952 0.11769 0.12329 0.13538 0.14389 0.14508 0.14520 0.15329 0.16156 0.16931 0.18161 0.18402 0.19604 0.19895 0.20299 0.21058 0.21131 0.21460 0.22230 0.23130 0.23187 0.25488 0.26120 0.27664 0.27682 0.29891 0.31772 0.31983 0.32354 0.34539 0.37153 0.38810 0.41343 0.41626 0.45273 0.48530 0.55054 0.56869 0.61293 0.64466 0.65498 0.67123 0.68646 0.69220 0.71346 0.72437 0.72671 0.73630 0.75621 0.76863 0.80550 0.80609 0.86157 0.87484 0.87848 0.89646 0.91078 0.94856 0.96253 0.99356 1.03173 1.03763 1.07141 1.08821 1.10988 1.12537 1.13189 1.14020 1.17293 1.21616 1.21860 1.22422 1.23229 1.23892 1.27355 1.29972 1.30988 1.31381 1.36155 1.37489 1.39924 1.41595 1.41705 1.43965 1.47082 1.51991 1.57360 1.64552 1.65321 1.66857 1.68344 1.71582 1.76888 1.81155 1.81987 1.84533 1.87185 1.90004 1.94156 1.96137 1.97452 2.01274 2.04893 2.05645 2.07842 2.09982 2.19471 2.21830 2.23356 2.26501 2.28989 2.31908 2.36220 2.36541 2.37864 2.39041 2.40736 2.43539 2.45773 2.49171 2.51665 2.55153 2.55591 2.57616 2.62025 2.62571 2.65527 2.68251 2.70083 2.70612 2.72717 2.81245 2.81521 2.88032 2.93722 3.03955 3.06049 3.13548 3.18188 3.24405 3.26232 3.35106 3.39932 3.45203 3.48016 3.55354 3.77030 3.81844 4.24895 4.25081 4.27593 4.38957 4.45440 4.47851 4.54946 4.80994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C H C H C H H H B O H O H -0.621559 -0.009969 -0.009970 -0.095710 0.155591 -0.095705 0.155590 -0.177768 0.162294 0.162295 0.165277 0.727805 -0.665570 0.406484 -0.665573 0.406485 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 8 12 13 15 C C C C C C B O O -0.621559 0.145622 0.145620 0.066585 0.066590 -0.012490 0.727805 -0.259086 -0.259088 0.00000 -1.10039948e+00 1.42502420e-05 2.01653124e-05 1.46439582e+02 3.73512734e-05 1.30229144e+02 -7.94397584e-05 -2.39611591e-01 6.90778592e+01 -44.5959 -35.9842 0.0003 0.0011 0.0013 8.6643 47.2732 142.8380 163.1170 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 40.3555 142.8191 163.0923 336.0882 383.0960 411.2112 413.6347 424.0133 531.7314 542.9821 622.6991 651.5474 705.4401 731.1408 776.4384 867.5635 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0.000000078 -0.000000153 -0.000000868 -0.000001409 0.000001214 -0.000000643 -0.000007851 -0.000000840 -0.000001200 -0.000011668 -0.000000006 -0.000000184 0.000009203 -0.000000458 0.000002290 0.000011410 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:.1728,0,0;-.5499,1.2019,.0079;-.5499,-1.2019,-.0079;-1.9423,1.2067,.0088;-.0091,2.147,.014;-1.9423,-1.2067,-.0088;-.0091,-2.147,-.014;-2.6407,0,0;-2.4846,2.1496,.0161;-2.4846,-2.1496,-.0161;-3.7285,0,0;1.7364,0,0;2.379,1.2079,-.0167;3.3415,1.1739,-.0202;2.379,-1.2079,.0167;3.3415,-1.1739,.0202; Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 C1[X(C6H7BO2)] RM06 6-311++G(3d,2p) SP #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=readgeom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:.1728,0,0;-.5499,1.2019,.0079;-.5499,-1.2019,-.0079;-1.9423,1.2067,.0088;-.0091,2.147,.014;-1.9423,-1.2067,-.0088;-.0091,-2.147,-.014;-2.6407,0,0;-2.4846,2.1496,.0161;-2.4846,-2.1496,-.0161;-3.7285,0,0;1.7364,0,0;2.379,1.2079,-.0167;3.3415,1.1739,-.0202;2.379,-1.2079,.0167;3.3415,-1.1739,.0202; chk=BoronicAcid.chk Mem=12000MB NProc=12 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geo 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 1 12 1 12 1 1 1 11 16 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 15.9949146 1.0078250 15.9949146 1.0078250 0 0 0 0 1 0 1 0 1 1 1 3 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "BoronicAcid.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 385 A 358 A 358 516 385 32 32 393.5289097862 16 16 16 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.402470 0.000000 1.402476 2.403909 0.000000 2.435066 1.392407 2.782141 0.000000 2.154692 1.088812 3.392330 2.149701 0.000000 2.435073 2.782148 1.392405 2.413375 3.870951 0.000000 2.154696 3.392328 1.088811 3.870944 4.294001 2.149697 0.000000 2.813459 2.411669 2.411664 1.394224 3.396266 1.394223 3.396260 0.000000 3.418027 2.154399 3.869969 1.087830 2.475490 3.399901 4.958774 2.155334 0.000000 3.418036 3.869976 2.154401 3.399901 4.958782 1.087831 2.475491 2.155334 4.299354 0.000000 3.901325 3.398328 3.398321 2.155656 4.294602 2.155653 4.294595 1.087866 2.483637 2.483631 0.000000 1.563584 2.582940 2.582950 3.871494 2.767014 3.871502 2.767026 4.377043 4.736860 4.736872 5.464909 0.000000 2.515259 2.928925 3.792826 4.321290 2.566244 4.950077 4.118040 5.162941 4.953999 5.909950 6.225814 1.368314 0.000000 3.379238 3.891588 4.559338 5.283965 3.489250 5.795302 4.717508 6.096309 5.907386 6.707429 7.166873 1.988691 0.963178 0.000000 2.515257 3.792816 2.928933 4.950069 4.118028 4.321296 2.566257 5.162941 5.909939 4.954011 6.225814 1.368314 2.416095 2.569226 0.000000 3.379244 4.559338 3.891595 5.795302 4.717510 5.283971 3.489257 6.096312 6.707427 5.907395 7.166876 1.988702 2.569244 2.348124 0.963177 0.000000 C6H7BO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:-.1728,0,0;.5499,-1.2019,.0079;.5499,1.2019,-.0079;1.9423,-1.2067,.0088;.0091,-2.147,.014;1.9423,1.2067,-.0088;.0091,2.147,-.014;2.6407,0,0;2.4846,-2.1496,.0161;2.4846,2.1496,-.0161;3.7285,0,0;-1.7364,0,0;-2.379,-1.2079,-.0167;-3.3415,-1.1739,-.0202;-2.379,1.2079,.0167;-3.3415,1.1739,.0202; 3.6704508 1.1358718 0.8674743 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. One-electron integral symmetry used in STVInt NBasis= 358 RedAO= T EigKep= 1.41D-06 NBF= 358 NBsUse= 357 1.00D-06 EigRej= 5.62D-07 NBFU= 357 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 385 385 385 385 385 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -408.088811982174 -408.140893073564 -0.052081091389 -408.140961061322 -0.000067987759 -408.141165046741 -0.000203985418 -408.141235062273 -0.000070015532 -408.141235644207 -0.000000581934 -408.141235723278 -0.000000079071 -408.141235749882 -0.000000026604 -408.141235751324 -0.000000001441 -408.141235751376 -0.000000000053 -408.141235751388 -0.000000000012 -408.141235751384 0.000000000004 -408.141235751 12 4.065572297144e+02 -1.741558713655e+03 5.333313384030e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572559150 LenY= 1572410484 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT759.300S 2025-01-22T17:20:23.000 -19.22543 -19.22542 -10.24702 -10.24444 -10.24440 -10.24324 -10.24318 -10.22848 -6.83778 -1.07344 -1.04153 -0.87119 -0.76302 -0.76179 -0.62896 -0.62051 -0.58178 -0.56558 -0.52689 -0.46384 -0.46248 -0.45909 -0.43408 -0.42089 -0.41043 -0.38368 -0.37351 -0.35416 -0.35300 -0.34351 -0.27295 -0.27225 -0.04058 -0.03570 -0.02867 -0.02266 -0.01580 -0.00875 -0.00793 -0.00630 0.00573 0.02013 0.02696 0.03969 0.04311 0.05119 0.05595 0.06919 0.08305 0.08568 0.09020 0.09030 0.09921 0.10512 0.10660 0.10704 0.10871 0.11626 0.11833 0.12109 0.12447 0.13442 0.14003 0.14234 0.15123 0.15991 0.16386 0.17669 0.17925 0.18106 0.18418 0.20040 0.20432 0.20580 0.21220 0.21727 0.23886 0.24736 0.25107 0.25783 0.26069 0.26883 0.27354 0.28412 0.31029 0.31569 0.31959 0.32099 0.32739 0.32929 0.33922 0.34857 0.35946 0.36973 0.37959 0.38957 0.40240 0.41347 0.41805 0.42165 0.43520 0.43662 0.44307 0.45647 0.46348 0.46939 0.48627 0.49914 0.50300 0.51395 0.51851 0.53507 0.53990 0.54019 0.55356 0.56086 0.57089 0.57578 0.59162 0.59186 0.59286 0.59378 0.61043 0.61386 0.62693 0.63027 0.63379 0.65985 0.67537 0.67992 0.69864 0.70647 0.72354 0.74266 0.74389 0.75074 0.75630 0.77162 0.78292 0.79518 0.80571 0.86160 0.86358 0.88108 0.89559 0.91075 0.91842 0.93573 0.95590 0.96681 0.97176 0.97849 0.99059 1.02727 1.02890 1.05088 1.05861 1.06957 1.08103 1.08917 1.12042 1.12050 1.13826 1.15353 1.15907 1.16428 1.16742 1.17595 1.18486 1.18569 1.20415 1.20489 1.20992 1.21124 1.23080 1.24510 1.25231 1.25565 1.28255 1.28541 1.28622 1.30819 1.33432 1.35888 1.35932 1.36300 1.37862 1.37958 1.39740 1.40375 1.41324 1.42483 1.42953 1.44737 1.45408 1.46136 1.47695 1.50469 1.51122 1.53117 1.54496 1.58078 1.60427 1.62926 1.63076 1.63151 1.64404 1.66322 1.68929 1.73075 1.74758 1.80653 1.81748 1.89120 1.92513 1.92926 1.93301 1.95616 1.97671 2.00596 2.05913 2.06383 2.07418 2.08962 2.14389 2.15387 2.22250 2.22571 2.26350 2.32444 2.37106 2.43314 2.52270 2.52446 2.53498 2.56663 2.62392 2.66612 2.76464 2.80832 2.82991 2.83874 2.84005 2.85880 2.91970 2.97396 3.03600 3.03815 3.03963 3.04408 3.07838 3.09155 3.22254 3.23370 3.25767 3.26928 3.38416 3.45405 3.45686 3.47290 3.48798 3.49404 3.50464 3.51974 3.53346 3.56459 3.57479 3.59647 3.68815 3.69933 3.83048 3.84798 3.88264 3.95330 3.95511 3.96149 3.99171 4.00262 4.03390 4.05447 4.06182 4.10604 4.11202 4.16419 4.17592 4.26279 4.26791 4.32132 4.35626 4.45564 4.71945 4.73406 4.76540 4.77840 4.89176 4.91419 4.95360 4.99177 4.99197 5.03395 5.04724 5.10878 5.20172 5.26915 5.41388 5.60531 6.08349 6.15025 6.99024 6.99881 6.99986 7.00945 7.07263 7.09045 7.12136 7.13294 7.14621 7.15552 7.16019 7.16848 7.22226 7.22869 7.24159 7.33161 7.33622 7.39976 7.46335 7.47413 7.54981 7.62446 7.62929 7.64995 7.69620 7.83011 7.88129 8.01320 8.09426 8.43784 14.41555 14.42463 14.42505 14.48409 14.48654 14.51075 14.57231 14.66290 14.84796 14.89240 15.40242 23.71409 24.18554 24.19977 24.24413 24.24662 24.27930 50.04293 50.05442 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C H C H C H H H B O H O H -0.145193 -0.092411 -0.092392 -0.374398 0.329071 -0.374408 0.329072 -0.599434 0.306142 0.306141 0.279461 1.129981 -0.806867 0.306050 -0.806866 0.306050 -0.00000 -2.6455 0.0000 0.0000 2.6455 -29.6618 -52.0826 -56.3497 -0.0001 -0.0001 -0.1003 16.3695 -6.0512 -10.3183 -0.0001 -0.0001 -0.1003 -87.5047 0.0002 0.0000 3.0155 0.0007 0.0003 -11.9531 0.0000 0.0001 -0.0977 -747.7229 -406.9337 -64.0779 -0.0016 -0.0011 -0.0006 -0.3201 -0.0000 0.1688 -241.3268 -221.2598 -89.1586 0.2008 -0.0001 -0.0000 (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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-BERON207 GRUFOR 2025-01-22T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-408.1412358 RMSD=4.742e-09 Dipole=1.0408041,-0.0000139,0.0000194 Quadrupole=12.1703585,-4.4989303,-7.6714283,-0.0000791,0.0000901,0.0745685 PG=C01 [X(C6H7B1O2)] 0 0.172803 0. 0.000001 0 -0.549851 1.201928 0.007885 0 -0.549862 -1.201929 -0.007881 0 -1.94225 1.206657 0.008778 0 -0.00911 2.146953 0.014036 0 -1.942259 -1.206654 -0.008779 0 -0.009126 -2.146956 -0.014021 0 -2.640656 0.000004 -0.000002 0 -2.484598 2.14962 0.016143 0 -2.484615 -2.149613 -0.016141 0 -3.728522 0.000005 -0.000005 0 1.736387 0. 0.000004 0 2.378965 1.207931 -0.016714 0 3.341534 1.173876 -0.020218 0 2.378962 -1.207933 0.016708 0 3.341531 -1.1739 0.020224 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 C1[X(C6H7BO2)] RM062X 6-311++G(3d,2p) SP #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:.1728,0,0;-.5499,1.2019,.0079;-.5499,-1.2019,-.0079;-1.9423,1.2067,.0088;-.0091,2.147,.014;-1.9423,-1.2067,-.0088;-.0091,-2.147,-.014;-2.6407,0,0;-2.4846,2.1496,.0161;-2.4846,-2.1496,-.0161;-3.7285,0,0;1.7364,0,0;2.379,1.2079,-.0167;3.3415,1.1739,-.0202;2.379,-1.2079,.0167;3.3415,-1.1739,.0202; chk=BoronicAcid.chk Mem=12000MB NProc=12 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read g 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 1 12 1 12 1 1 1 11 16 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 15.9949146 1.0078250 15.9949146 1.0078250 0 0 0 0 1 0 1 0 1 1 1 3 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "BoronicAcid.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 385 A 358 A 358 516 385 32 32 393.5289097862 16 16 16 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.402470 0.000000 1.402476 2.403909 0.000000 2.435066 1.392407 2.782141 0.000000 2.154692 1.088812 3.392330 2.149701 0.000000 2.435073 2.782148 1.392405 2.413375 3.870951 0.000000 2.154696 3.392328 1.088811 3.870944 4.294001 2.149697 0.000000 2.813459 2.411669 2.411664 1.394224 3.396266 1.394223 3.396260 0.000000 3.418027 2.154399 3.869969 1.087830 2.475490 3.399901 4.958774 2.155334 0.000000 3.418036 3.869976 2.154401 3.399901 4.958782 1.087831 2.475491 2.155334 4.299354 0.000000 3.901325 3.398328 3.398321 2.155656 4.294602 2.155653 4.294595 1.087866 2.483637 2.483631 0.000000 1.563584 2.582940 2.582950 3.871494 2.767014 3.871502 2.767026 4.377043 4.736860 4.736872 5.464909 0.000000 2.515259 2.928925 3.792826 4.321290 2.566244 4.950077 4.118040 5.162941 4.953999 5.909950 6.225814 1.368314 0.000000 3.379238 3.891588 4.559338 5.283965 3.489250 5.795302 4.717508 6.096309 5.907386 6.707429 7.166873 1.988691 0.963178 0.000000 2.515257 3.792816 2.928933 4.950069 4.118028 4.321296 2.566257 5.162941 5.909939 4.954011 6.225814 1.368314 2.416095 2.569226 0.000000 3.379244 4.559338 3.891595 5.795302 4.717510 5.283971 3.489257 6.096312 6.707427 5.907395 7.166876 1.988702 2.569244 2.348124 0.963177 0.000000 C6H7BO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:-.1728,0,0;.5499,-1.2019,.0079;.5499,1.2019,-.0079;1.9423,-1.2067,.0088;.0091,-2.147,.014;1.9423,1.2067,-.0088;.0091,2.147,-.014;2.6407,0,0;2.4846,-2.1496,.0161;2.4846,2.1496,-.0161;3.7285,0,0;-1.7364,0,0;-2.379,-1.2079,-.0167;-3.3415,-1.1739,-.0202;-2.379,1.2079,.0167;-3.3415,1.1739,.0202; 3.6704508 1.1358718 0.8674743 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. One-electron integral symmetry used in STVInt NBasis= 358 RedAO= T EigKep= 1.41D-06 NBF= 358 NBsUse= 357 1.00D-06 EigRej= 5.62D-07 NBFU= 357 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 385 385 385 385 385 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -408.240322606021 -408.244856170271 -0.004533564251 -408.249020907316 -0.004164737045 -408.249492434279 -0.000471526963 -408.249496809299 -0.000004375020 -408.249497370302 -0.000000561003 -408.249497416324 -0.000000046022 -408.249497420313 -0.000000003989 -408.249497421237 -0.000000000924 -408.249497421272 -0.000000000035 -408.249497421267 0.000000000004 -408.249497421 11 4.065979793282e+02 -1.741216290913e+03 5.328399043769e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572559150 LenY= 1572410484 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT707.800S 2025-01-22T17:21:26.000 -19.63924 -19.63923 -10.55011 -10.54771 -10.54769 -10.54619 -10.54612 -10.53013 -7.08609 -1.16890 -1.13313 -0.96154 -0.84574 -0.84523 -0.70034 -0.69125 -0.64924 -0.62918 -0.59056 -0.52727 -0.52496 -0.51316 -0.48896 -0.48328 -0.46309 -0.43987 -0.43525 -0.41187 -0.40008 -0.38794 -0.31356 -0.31270 -0.00722 -0.00369 0.00895 0.01414 0.01489 0.02833 0.02997 0.03141 0.04074 0.05877 0.06386 0.07721 0.07817 0.09145 0.09425 0.10793 0.11873 0.12667 0.12824 0.13193 0.13545 0.13600 0.13681 0.14102 0.14939 0.15325 0.15647 0.16126 0.16853 0.17016 0.17957 0.18692 0.18869 0.19580 0.20695 0.22028 0.22399 0.22622 0.22871 0.24188 0.24608 0.24999 0.25087 0.26002 0.28363 0.29300 0.29512 0.30071 0.30191 0.31504 0.32084 0.32888 0.35411 0.35642 0.36330 0.36661 0.36830 0.37512 0.38761 0.40219 0.40545 0.42132 0.43216 0.44299 0.44784 0.46210 0.46786 0.47581 0.47623 0.48617 0.49452 0.49900 0.51342 0.52091 0.54927 0.55166 0.55943 0.56303 0.56830 0.59533 0.60020 0.61216 0.61306 0.61771 0.62931 0.63763 0.64875 0.65093 0.65544 0.65845 0.66964 0.67978 0.68122 0.68951 0.70586 0.72054 0.72656 0.74129 0.75930 0.76259 0.79148 0.79670 0.80510 0.80792 0.81243 0.83172 0.84591 0.84846 0.86473 0.92073 0.92255 0.94646 0.95394 0.96374 0.97887 0.99800 1.02421 1.02792 1.03900 1.04448 1.04744 1.09275 1.09623 1.11153 1.12065 1.13676 1.14303 1.15240 1.17939 1.18203 1.21197 1.21503 1.22311 1.22354 1.23160 1.24212 1.25173 1.25188 1.26152 1.27109 1.27652 1.27913 1.30429 1.31957 1.32417 1.33564 1.35124 1.35253 1.36169 1.37959 1.39953 1.42149 1.42494 1.42573 1.44347 1.44518 1.45893 1.46784 1.48179 1.48721 1.48806 1.51367 1.51718 1.52688 1.53877 1.56186 1.57479 1.58968 1.61728 1.63296 1.65633 1.67601 1.68706 1.69312 1.70702 1.73433 1.76161 1.78548 1.80802 1.88211 1.88573 1.96266 1.99306 1.99427 1.99582 2.01737 2.03548 2.09002 2.11855 2.12982 2.13207 2.14588 2.19547 2.21770 2.24361 2.29228 2.30902 2.37225 2.41656 2.48285 2.56472 2.56695 2.60224 2.64071 2.67685 2.74059 2.82427 2.87372 2.88560 2.89661 2.90947 2.92842 2.99475 3.08623 3.10827 3.11308 3.14232 3.17992 3.22038 3.23599 3.29243 3.30380 3.32980 3.35849 3.45559 3.52070 3.52273 3.53717 3.55063 3.55597 3.56916 3.59251 3.61852 3.63267 3.65363 3.69506 3.76720 3.76790 3.92480 3.95654 4.01438 4.03299 4.03501 4.07666 4.07910 4.08384 4.09524 4.13925 4.18433 4.19517 4.25775 4.26392 4.26959 4.32509 4.40496 4.44770 4.46364 4.50532 4.75914 4.77841 4.81910 4.82759 4.90598 4.92674 4.96902 5.00550 5.04126 5.05651 5.14441 5.20605 5.25721 5.31248 5.50220 5.70234 6.13299 6.20150 6.95361 6.96212 6.97217 6.98351 7.03547 7.06008 7.09001 7.09649 7.11717 7.12531 7.12886 7.13242 7.19033 7.19312 7.22848 7.29112 7.29952 7.38054 7.43621 7.44058 7.51015 7.59611 7.60929 7.61136 7.65329 7.78894 7.83847 7.96323 8.04659 8.40493 14.30539 14.30546 14.31819 14.34573 14.34806 14.40651 14.45200 14.53892 14.72493 14.76957 15.45317 23.82621 24.28446 24.29825 24.34104 24.34363 24.37513 50.19440 50.20556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C H C H C H H H B O H O H 0.313049 -0.110662 -0.110644 -0.341863 0.191682 -0.341869 0.191683 -0.505385 0.182328 0.182328 0.162455 1.169021 -0.735567 0.244506 -0.735566 0.244505 -0.00000 -2.6064 0.0000 0.0001 2.6064 -29.3935 -51.7214 -56.8103 -0.0001 -0.0001 -0.1044 16.5815 -5.7463 -10.8353 -0.0001 -0.0001 -0.1044 -85.7129 0.0002 0.0000 3.4362 0.0007 0.0003 -12.2440 0.0000 0.0001 -0.1077 -743.7901 -403.9615 -64.7316 -0.0015 -0.0011 -0.0006 -0.3430 -0.0000 0.1688 -239.8962 -222.7482 -89.6056 0.1895 -0.0001 -0.0000 (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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-BERON207 GRUFOR 2025-01-22T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-408.2494974 RMSD=4.843e-09 Dipole=1.025441,-0.0000139,0.0000197 Quadrupole=12.3279652,-4.2722123,-8.0557529,-0.000078,0.0000906,0.0776288 PG=C01 [X(C6H7B1O2)] 0 0.172803 0. 0.000001 0 -0.549851 1.201928 0.007885 0 -0.549862 -1.201929 -0.007881 0 -1.94225 1.206657 0.008778 0 -0.00911 2.146953 0.014036 0 -1.942259 -1.206654 -0.008779 0 -0.009126 -2.146956 -0.014021 0 -2.640656 0.000004 -0.000002 0 -2.484598 2.14962 0.016143 0 -2.484615 -2.149613 -0.016141 0 -3.728522 0.000005 -0.000005 0 1.736387 0. 0.000004 0 2.378965 1.207931 -0.016714 0 3.341534 1.173876 -0.020218 0 2.378962 -1.207933 0.016708 0 3.341531 -1.1739 0.020224 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 C1[X(C6H7BO2)] RPBE1PBE 6-311++G(3d,2p) SP #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalDispersion=GD3BJ guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:.1728,0,0;-.5499,1.2019,.0079;-.5499,-1.2019,-.0079;-1.9423,1.2067,.0088;-.0091,2.147,.014;-1.9423,-1.2067,-.0088;-.0091,-2.147,-.014;-2.6407,0,0;-2.4846,2.1496,.0161;-2.4846,-2.1496,-.0161;-3.7285,0,0;1.7364,0,0;2.379,1.2079,-.0167;3.3415,1.1739,-.0202;2.379,-1.2079,.0167;3.3415,-1.1739,.0202; chk=BoronicAcid.chk Mem=12000MB NProc=12 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalD 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 1 12 1 12 1 1 1 11 16 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 15.9949146 1.0078250 15.9949146 1.0078250 0 0 0 0 1 0 1 0 1 1 1 3 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "BoronicAcid.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 385 A 358 A 358 516 385 32 32 393.5289097862 16 16 16 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0135786159 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.402470 0.000000 1.402476 2.403909 0.000000 2.435066 1.392407 2.782141 0.000000 2.154692 1.088812 3.392330 2.149701 0.000000 2.435073 2.782148 1.392405 2.413375 3.870951 0.000000 2.154696 3.392328 1.088811 3.870944 4.294001 2.149697 0.000000 2.813459 2.411669 2.411664 1.394224 3.396266 1.394223 3.396260 0.000000 3.418027 2.154399 3.869969 1.087830 2.475490 3.399901 4.958774 2.155334 0.000000 3.418036 3.869976 2.154401 3.399901 4.958782 1.087831 2.475491 2.155334 4.299354 0.000000 3.901325 3.398328 3.398321 2.155656 4.294602 2.155653 4.294595 1.087866 2.483637 2.483631 0.000000 1.563584 2.582940 2.582950 3.871494 2.767014 3.871502 2.767026 4.377043 4.736860 4.736872 5.464909 0.000000 2.515259 2.928925 3.792826 4.321290 2.566244 4.950077 4.118040 5.162941 4.953999 5.909950 6.225814 1.368314 0.000000 3.379238 3.891588 4.559338 5.283965 3.489250 5.795302 4.717508 6.096309 5.907386 6.707429 7.166873 1.988691 0.963178 0.000000 2.515257 3.792816 2.928933 4.950069 4.118028 4.321296 2.566257 5.162941 5.909939 4.954011 6.225814 1.368314 2.416095 2.569226 0.000000 3.379244 4.559338 3.891595 5.795302 4.717510 5.283971 3.489257 6.096312 6.707427 5.907395 7.166876 1.988702 2.569244 2.348124 0.963177 0.000000 C6H7BO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.874 AuxInfo=1/0/N:8,4,6,2,3,1,12,13,15/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nC3C3C3C3HC3HC3HHHBOHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;s1;s12;s13;s12;s15;/rC:-.1728,0,0;.5499,-1.2019,.0079;.5499,1.2019,-.0079;1.9423,-1.2067,.0088;.0091,-2.147,.014;1.9423,1.2067,-.0088;.0091,2.147,-.014;2.6407,0,0;2.4846,-2.1496,.0161;2.4846,2.1496,-.0161;3.7285,0,0;-1.7364,0,0;-2.379,-1.2079,-.0167;-3.3415,-1.1739,-.0202;-2.379,1.2079,.0167;-3.3415,1.1739,.0202; 3.6704508 1.1358718 0.8674743 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. One-electron integral symmetry used in STVInt NBasis= 358 RedAO= T EigKep= 1.41D-06 NBF= 358 NBsUse= 357 1.00D-06 EigRej= 5.62D-07 NBFU= 357 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 385 385 385 385 385 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -407.943978600871 -407.947081676907 -0.003103076036 -407.947135430118 -0.000053753211 -407.947230765497 -0.000095335379 -407.947232474359 -0.000001708862 -407.947232906611 -0.000000432253 -407.947232938717 -0.000000032106 -407.947232941702 -0.000000002985 -407.947232941976 -0.000000000274 -407.947232942023 -0.000000000047 -407.947232942 10 4.062630054516e+02 -1.741126865830e+03 5.334012962664e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572559150 LenY= 1572410484 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT552.300S 2025-01-22T17:22:15.000 -19.22072 -19.22072 -10.23385 -10.23141 -10.23140 -10.23009 -10.23003 -10.21667 -6.81771 -1.07473 -1.04048 -0.88479 -0.77406 -0.77319 -0.63579 -0.62790 -0.58640 -0.56669 -0.53078 -0.46792 -0.46277 -0.45873 -0.43546 -0.41930 -0.41015 -0.38435 -0.37072 -0.35206 -0.34871 -0.34135 -0.27283 -0.27183 -0.03591 -0.01328 -0.00425 0.01143 0.02089 0.03402 0.03711 0.03811 0.04699 0.06604 0.07090 0.07823 0.08099 0.08412 0.09301 0.10572 0.11618 0.12437 0.12718 0.12849 0.13096 0.13334 0.13976 0.14124 0.14777 0.15255 0.15606 0.16187 0.16189 0.16620 0.17920 0.17932 0.18925 0.19977 0.20411 0.21059 0.22023 0.22346 0.22917 0.23577 0.24223 0.25092 0.25361 0.25904 0.27004 0.28166 0.28235 0.28784 0.29423 0.30448 0.31426 0.32021 0.34516 0.34521 0.34725 0.35451 0.35688 0.35855 0.39008 0.39086 0.39951 0.41468 0.43103 0.43181 0.44215 0.44504 0.45019 0.46412 0.46660 0.47776 0.48296 0.48465 0.49638 0.50771 0.52697 0.53489 0.54568 0.54677 0.54698 0.57508 0.58449 0.59150 0.59776 0.59858 0.61768 0.62037 0.62977 0.63071 0.63525 0.64637 0.65024 0.66288 0.66690 0.66907 0.69111 0.70562 0.70671 0.72438 0.73642 0.74309 0.76384 0.77945 0.78004 0.78793 0.78980 0.81210 0.81759 0.83164 0.84396 0.90101 0.90216 0.92466 0.94058 0.94575 0.96527 0.97536 1.00419 1.00784 1.01878 1.02010 1.02766 1.06828 1.07668 1.09882 1.10629 1.11845 1.12644 1.12828 1.15245 1.15447 1.19230 1.19572 1.20479 1.20525 1.20824 1.22329 1.23314 1.23484 1.24251 1.24356 1.25741 1.26581 1.28902 1.29911 1.30146 1.32246 1.33481 1.33579 1.33778 1.36705 1.38056 1.39073 1.40085 1.40264 1.42416 1.42450 1.44349 1.44717 1.46110 1.46399 1.47047 1.48405 1.49183 1.50071 1.52273 1.53575 1.54322 1.57512 1.59967 1.60752 1.63874 1.67054 1.67634 1.68015 1.68610 1.72048 1.74874 1.77382 1.79563 1.85756 1.87429 1.95268 1.97020 1.97925 1.98567 1.99507 2.03015 2.07500 2.10272 2.11141 2.12245 2.12782 2.18581 2.20246 2.23669 2.27355 2.29605 2.37085 2.41729 2.47142 2.56464 2.56682 2.59332 2.63580 2.67074 2.71176 2.82618 2.86537 2.88326 2.89646 2.90261 2.90529 2.97676 3.08096 3.08634 3.09411 3.15184 3.18636 3.22339 3.23844 3.25888 3.27625 3.29922 3.33455 3.42462 3.47410 3.49038 3.50416 3.52924 3.54289 3.55587 3.57242 3.60032 3.61732 3.64082 3.69827 3.73074 3.75834 3.91536 3.94389 4.02573 4.02659 4.02905 4.06910 4.08172 4.08281 4.10751 4.15314 4.19972 4.20986 4.27308 4.28275 4.28595 4.34914 4.42830 4.48005 4.49557 4.53327 4.78737 4.79984 4.83342 4.84677 4.97071 4.99811 5.03839 5.06237 5.06828 5.07700 5.10815 5.13124 5.26833 5.35118 5.46080 5.64042 6.11617 6.18488 7.02878 7.03822 7.04415 7.05514 7.11417 7.14217 7.17381 7.17638 7.19463 7.20481 7.21513 7.21626 7.27492 7.27874 7.29957 7.37534 7.38505 7.45410 7.53469 7.54375 7.61313 7.69318 7.69987 7.73128 7.78086 7.90954 7.96262 8.09949 8.18588 8.52592 14.38505 14.38520 14.39427 14.43011 14.43276 14.48474 14.53434 14.62894 14.81705 14.86367 15.49223 23.84524 24.31549 24.32917 24.37202 24.37495 24.40581 50.21787 50.22931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C H C H C H H H B O H O H 0.158408 -0.005213 -0.005197 -0.259075 0.104617 -0.259079 0.104617 -0.362315 0.106455 0.106455 0.090334 1.350529 -0.793711 0.228442 -0.793710 0.228441 -0.00000 -2.5523 0.0000 0.0000 2.5523 -29.3290 -51.3622 -56.4672 -0.0001 -0.0001 -0.1012 16.3905 -5.6427 -10.7477 -0.0001 -0.0001 -0.1012 -84.7174 0.0002 0.0000 3.3309 0.0007 0.0003 -11.8345 0.0000 0.0001 -0.1086 -742.3308 -402.1850 -64.0787 -0.0015 -0.0011 -0.0006 -0.3422 -0.0000 0.1680 -238.6608 -221.7727 -89.0367 0.1945 -0.0001 -0.0000 (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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-BERON207 GRUFOR 2025-01-22T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-407.9472329 RMSD=7.035e-09 Dipole=1.0041326,-0.0000138,0.0000189 Quadrupole=12.1859074,-4.1952283,-7.9906791,-0.0000765,0.0000871,0.0752405 PG=C01 [X(C6H7B1O2)] 0 0.172803 0. 0.000001 0 -0.549851 1.201928 0.007885 0 -0.549862 -1.201929 -0.007881 0 -1.94225 1.206657 0.008778 0 -0.00911 2.146953 0.014036 0 -1.942259 -1.206654 -0.008779 0 -0.009126 -2.146956 -0.014021 0 -2.640656 0.000004 -0.000002 0 -2.484598 2.14962 0.016143 0 -2.484615 -2.149613 -0.016141 0 -3.728522 0.000005 -0.000005 0 1.736387 0. 0.000004 0 2.378965 1.207931 -0.016714 0 3.341534 1.173876 -0.020218 0 2.378962 -1.207933 0.016708 0 3.341531 -1.1739 0.020224