Gaussian 16 GINC-CIBELES2-200 LAMSABHI Optimization 5H2O-BF3/ CONF34 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6762,-.2269,.6072;-.5177,1.7165,1.4141;-1.346,1.3062,1.749;-2.6485,.1233,1.9692;-2.5085,-.4088,1.1775;-.7714,2.2102,.6014;-2.4923,-.4736,2.7038;.6858,-.256,.6171;.2215,.6388,.9896;-1.106,2.654,-1.0596;-.5421,3.3398,-1.4216;-.853,1.8424,-1.5174;3.29,-.5392,.218;3.47,-.094,-.6146;3.2,-1.4684,-.018;.1168,-.8302,-.6763;-1.2204,-1.0984,-.4374;.249,.1318,-1.6878;.8475,-1.955,-.9806; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070926/Gau-578.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070926/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF34/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Optimization 5H2O-BF3/ CONF34 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9909 1.6892 0.9831 0.9842 1.3741 1.7732 0.9641 0.9593 1.7515 1.0747 1.5252 0.9588 0.9656 0.9612 0.9629 1.3846 1.4022 1.3755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 8 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 1 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 162.1303 105.8753 103.3645 106.0742 159.9758 99.1816 112.9874 105.1695 163.6308 114.2568 112.0585 116.4963 115.2673 100.7498 105.5479 107.0264 98.372 104.6045 106.675 108.5596 107.2941 110.3936 113.1309 110.5679 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 A25 A26 2 2 9 9 8 8 5 5 -1 -2 173.3804 estimate D2E/DX2|estimate D2E/DX2 177.6494 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 13 13 8 8 6 9 3 9 3 3 6 6 2 2 3 2 2 1 1 1 9 9 9 6 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 6 6 8 8 8 8 8 8 10 13 8 8 13 13 3 3 6 6 8 8 8 8 4 4 5 10 10 16 16 16 16 16 16 11 14 9 16 14 15 4 4 10 10 1 16 1 16 5 7 7 11 12 17 18 19 17 18 19 12 15 -155.9966 -20.7141 76.3236 -31.8327 88.405 -22.9066 -91.1306 18.2618 -152.5707 73.3968 97.4878 -36.5447 -17.9025 92.9832 116.9815 -115.4232 -2.3875 166.9629 -74.071 45.4455 -58.8265 60.1396 179.6561 110.2068 -103.7185 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 267 A 258 A 404 267 560.8553489730 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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= 258 RedAO= T EigKep= 2.33D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 37 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00110 0.00172 0.00356 0.00408 0.00807 0.00956 0.01154 0.01281 0.01898 0.02598 0.02981 0.03684 0.04306 0.05132 0.06067 0.06403 0.06921 0.07950 0.08512 0.09478 0.11552 0.11936 0.12105 0.13398 0.13525 0.14786 0.15196 0.16124 0.18792 0.19784 0.23873 0.25074 0.26013 0.27836 0.35080 0.36746 0.38080 0.46420 0.49708 0.50041 0.50881 0.51941 0.54545 0.54863 0.54961 0.55573 0.55687 0.60171 0.91678 1.76666 -2.89657168e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 1.86698 3.26014 1.85519 1.85325 2.67925 3.39317 1.83503 1.81652 3.37475 2.00591 2.88197 1.81520 1.83541 1.81828 1.83114 2.63422 2.66373 2.62503 2.69807 1.85283 1.81188 1.86892 2.72201 1.79314 2.25232 1.86121 2.73138 2.01017 1.95514 2.02978 2.38511 1.80996 1.87502 2.18973 1.66049 1.85997 1.86611 1.89562 1.86264 1.92696 1.97675 1.93183 3.01938 3.10864 -2.86638 -0.49444 2.08998 0.09061 1.51787 -0.44939 -1.51070 0.41669 -2.80686 1.12566 1.54294 -0.80771 -0.00649 2.16040 2.40636 -2.48227 -0.12542 2.79735 -1.40636 0.67693 -1.12313 0.95634 3.03963 2.33841 -1.90355 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00003 0.00010 0.00001 -0.00003 0.00004 -0.00016 -0.00001 -0.00000 0.00020 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 -0.00000 0.00013 -0.00001 -0.00009 0.00005 0.00021 -0.00005 -0.00035 -0.00002 -0.00011 0.00007 -0.00002 0.00004 0.00066 0.00021 0.00008 0.00039 -0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00002 -0.00010 -0.00002 0.00025 0.00036 0.00003 -0.00014 0.00022 0.00021 -0.00005 -0.00014 0.00020 0.00009 0.00025 0.00013 -0.00045 -0.00084 -0.00049 -0.00140 0.00004 -0.00007 -0.00006 -0.00009 0.00006 0.00007 0.00005 0.00152 -0.00020 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00010 0.00001 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00001 -0.00003 0.00001 -0.00006 0.00001 -0.00001 0.00006 -0.00017 -0.00000 -0.00001 -0.00013 -0.00009 -0.00006 0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00002 0.00009 0.00006 0.00014 -0.00020 -0.00007 -0.00001 -0.00001 -0.00000 0.00009 0.00004 -0.00033 0.00004 -0.00034 0.00002 0.00001 -0.00007 -0.00018 -0.00010 -0.00011 0.00034 0.00033 0.00029 -0.00004 -0.00004 -0.00008 -0.00003 0.00005 -0.00003 0.00011 0.00002 -0.00002 0.00003 -0.00027 -0.00001 0.00000 0.00017 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00007 0.00007 -0.00001 0.00010 0.00001 -0.00015 0.00006 0.00020 0.00000 -0.00053 -0.00002 -0.00011 -0.00006 -0.00012 -0.00002 0.00069 0.00017 0.00008 0.00038 -0.00005 -0.00000 0.00003 -0.00002 -0.00003 -0.00000 0.00005 -0.00004 -0.00001 0.00005 0.00039 0.00017 -0.00003 -0.00015 0.00021 0.00021 0.00004 -0.00010 -0.00012 0.00013 -0.00009 0.00015 -0.00044 -0.00090 -0.00066 -0.00150 -0.00007 0.00027 0.00027 0.00020 0.00003 0.00003 -0.00003 0.00150 -0.00015 1.86696 3.26025 1.85522 1.85323 2.67929 3.39291 1.83502 1.81652 3.37492 2.00591 2.88199 1.81519 1.83540 1.81827 1.83114 2.63415 2.66380 2.62502 2.69817 1.85284 1.81173 1.86898 2.72221 1.79314 2.25179 1.86119 2.73127 2.01011 1.95503 2.02975 2.38580 1.81013 1.87510 2.19010 1.66044 1.85997 1.86614 1.89560 1.86261 1.92696 1.97680 1.93179 3.01938 3.10869 -2.86599 -0.49427 2.08995 0.09046 1.51808 -0.44918 -1.51066 0.41659 -2.80698 1.12579 1.54285 -0.80756 -0.00693 2.15950 2.40569 -2.48377 -0.12549 2.79762 -1.40609 0.67713 -1.12310 0.95638 3.03960 2.33991 -1.90370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000008 0.001593 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.448397e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.988 1.7252 0.9817 0.9807 1.4178 1.7956 0.9711 0.9613 1.7858 1.0615 1.5251 0.9606 0.9713 0.9622 0.969 1.394 1.4096 1.3891 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 8 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 1 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 154.5882 106.1594 103.8129 107.0812 155.96 102.7392 129.0485 106.6396 156.4966 115.1742 112.0215 116.2976 136.6568 103.7032 107.4306 125.4621 95.1389 106.5684 106.9202 108.6112 106.7211 110.4069 113.2592 110.6856 -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 A25 2 9 8 5 -1 172.9978 -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 13 13 8 8 6 9 3 9 3 3 6 6 2 2 3 2 2 1 1 1 9 9 9 6 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 6 6 8 8 8 8 8 8 10 8 8 13 13 3 3 6 6 8 8 8 8 4 4 5 10 10 16 16 16 16 16 16 11 9 16 14 15 4 4 10 10 1 16 1 16 5 7 7 11 12 17 18 19 17 18 19 12 -164.2317 -28.3291 119.7472 5.1916 86.9674 -25.7482 -86.5565 23.8747 -160.8214 64.4959 88.4042 -46.2786 -0.3721 123.7816 137.8741 -142.2237 -7.1858 160.2766 -80.5787 38.7851 -64.3504 54.7943 174.1581 133.9812 -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 Grimme-D3(BJ) -0.0180293545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6762,-.2269,.6073;-.5177,1.7165,1.4141;-1.346,1.3062,1.7491;-2.6485,.1233,1.9692;-2.5085,-.4088,1.1775;-.7714,2.2102,.6014;-2.4923,-.4736,2.7038;.6858,-.256,.6171;.2215,.6388,.9896;-1.106,2.654,-1.0596;-.5421,3.3398,-1.4216;-.853,1.8424,-1.5174;3.29,-.5392,.218;3.47,-.094,-.6146;3.2,-1.4684,-.018;.1168,-.8302,-.6762;-1.2204,-1.0984,-.4374;.249,.1318,-1.6878;.8475,-1.955,-.9806; 0.000000 3.039971 0.000000 3.576041 0.983120 0.000000 4.547662 2.717851 1.773234 0.000000 4.227348 2.921694 2.149308 0.964142 0.000000 3.454024 0.984211 1.569891 3.122472 3.195136 0.000000 4.672581 3.218504 2.322359 0.959333 1.527729 3.818980 0.000000 0.990908 2.444319 2.801816 3.618003 3.246710 2.864589 3.808146 0.000000 1.735496 1.374110 1.865267 3.076081 2.930115 1.898886 3.397125 1.074722 0.000000 4.338094 2.710072 3.124528 4.237602 4.043800 1.751523 5.085925 3.806601 3.165826 0.000000 4.664577 3.267579 3.851584 5.126430 4.967298 2.328291 5.946762 4.312034 3.700276 0.958848 0.000000 3.897798 2.953307 3.346644 4.281971 3.882123 2.151979 5.086166 3.365561 2.981232 0.965556 1.532322 0.000000 1.689208 4.584562 5.219446 6.226746 5.878858 4.919488 6.294354 2.649815 3.376269 5.581622 5.693856 5.084109 0.000000 2.174419 4.826558 5.544470 6.645259 6.249247 4.977652 6.834070 3.048755 3.696378 5.356257 5.342154 4.822082 0.961168 0.000000 2.062584 5.100644 5.611372 6.378748 5.927870 5.448660 6.387523 2.862622 3.785152 6.051571 6.252366 5.443931 0.962902 1.522415 0.000000 2.107903 3.355314 3.547694 3.943927 3.241313 3.415436 4.284733 1.525186 2.223466 3.712392 4.286987 2.964888 3.309679 3.433605 3.216695 0.000000 3.200208 3.441781 3.252484 3.053490 2.177748 3.496826 3.445981 2.335631 2.670776 3.805396 4.596364 3.154332 4.591989 4.799986 4.455680 1.384585 0.000000 2.726323 3.566720 3.966797 4.665789 4.013250 3.255994 5.212216 2.377743 2.725092 2.931299 3.314818 2.041981 3.651042 3.402524 3.749303 1.402172 2.288276 0.000000 2.488865 4.591202 4.785237 5.024284 4.279174 4.740556 5.188800 2.337823 3.316842 5.006602 5.491872 4.195283 3.067080 3.236427 2.587979 1.375477 2.303321 2.283236 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3752,.0365,1.2327;-1.6044,.6038,1.4372;-2.1957,-.1565,1.2397;-2.7802,-1.6712,.5267;-2.1783,-1.7301,-.2242;-1.8094,1.2874,.7595;-2.584,-2.4396,1.0666;.5644,-.3158,.785;-.3549,.1233,1.1271;-1.808,2.2696,-.6907;-1.5587,3.1867,-.5636;-1.0782,1.8683,-1.1793;2.9768,.4696,1.5498;3.1603,1.2627,1.0388;3.4123,-.2385,1.064;.7458,-.4246,-.7255;-.3067,-1.1902,-1.1979;.6974,.8646,-1.2748;1.9752,-.9994,-.9493; 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0.000000 3.080240 0.000000 3.625022 0.981727 0.000000 4.536806 2.721707 1.795590 0.000000 4.107129 2.957366 2.221728 0.971054 0.000000 3.473165 0.980699 1.568905 3.118912 3.294782 0.000000 5.098563 3.453162 2.514536 0.961260 1.549692 3.977304 0.000000 0.987964 2.474427 2.832714 3.576807 3.121455 2.910703 4.165760 0.000000 1.730606 1.417801 1.907507 3.062427 2.869435 1.946470 3.737662 1.061482 0.000000 4.219685 2.713510 3.110798 4.140295 4.072043 1.785840 5.095082 3.745763 3.128717 0.000000 4.874449 3.527752 4.000680 5.074796 5.020404 2.570406 6.027441 4.530043 3.953265 0.960562 0.000000 3.753019 2.968130 3.339094 4.156311 3.861625 2.225835 5.107352 3.291453 2.935207 0.971255 1.557223 0.000000 1.725194 4.730153 5.341120 6.219469 5.708292 5.027182 6.742488 2.651681 3.438953 5.496100 5.971682 4.929100 0.000000 2.414169 5.183878 5.897149 6.913340 6.424538 5.348251 7.504552 3.348035 4.006069 5.623396 5.953743 5.076455 0.962191 0.000000 2.052979 5.077708 5.575880 6.213573 5.574946 5.328706 6.728743 2.758583 3.705617 5.624946 6.127082 4.925809 0.968998 1.548068 0.000000 2.105191 3.374361 3.513889 3.722037 2.961753 3.499100 4.371356 1.525075 2.210656 3.697595 4.456052 2.947813 3.229038 3.838891 2.872686 0.000000 3.195714 3.531104 3.273057 2.803978 1.882048 3.725434 3.350807 2.346583 2.711174 4.037189 4.903490 3.411473 4.485047 5.178953 4.111352 1.393970 0.000000 2.779145 3.511777 3.806596 4.260613 3.609617 3.238134 5.082440 2.384311 2.683917 2.768838 3.354823 1.853959 3.726656 4.026190 3.439385 1.409588 2.302253 0.000000 2.444790 4.621674 4.805926 4.918128 4.090997 4.804430 5.434489 2.339767 3.306120 4.928843 5.585550 4.099417 2.804917 3.440099 2.091444 1.389106 2.324238 2.302148 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3865,.3007,1.2103;-1.6473,.7858,1.4296;-2.2264,.0106,1.2641;-2.695,-1.5589,.5282;-1.9362,-1.7629,-.0424;-1.8593,1.4392,.7297;-2.9429,-2.3806,.961;.5746,-.1505,.8738;-.3434,.2975,1.1623;-1.7419,2.2189,-.8727;-1.7673,3.1153,-1.217;-.9932,1.7663,-1.2945;3.0772,.6423,1.2481;3.4757,1.5054,1.0995;3.2924,.1014,.4735;.7041,-.5401,-.595;-.2461,-1.5308,-.8372;.442,.5964,-1.3866;2.0101,-.9759,-.7793; 1.2805442 0.7616121 0.6870623 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.44D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 4.83406509e-01 6.79789809e-01 8.46682877e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.001904870 0.000012477 0.000058717 -0.001011831 0.001833946 0.000952872 -0.000688180 0.000964707 0.000675027 0.000580748 0.003644632 0.000365966 0.000926294 -0.003471932 -0.005096663 -0.000649565 0.001022613 0.000235248 -0.000687731 -0.002557683 0.003067547 0.002017911 0.000759520 0.002630330 0.001208662 -0.002687205 -0.001733558 -0.001441176 0.000392359 0.003799204 0.001223544 0.003052145 -0.002373181 0.002180455 -0.005027763 -0.003154108 -0.000654340 0.001242010 0.002172835 0.001887682 0.001687327 -0.002710069 -0.000032194 -0.003776015 -0.001046401 0.000437761 -0.000768535 0.001506168 -0.008665397 0.000886847 0.004107610 -0.000621272 0.008167620 -0.003458839 0.005893500 -0.005377069 0.000001294 0.008665397 0.002816084 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.067590226397 -707.067590800232 -0.000000573835 -707.067590804435 -0.000000004203 -707.067590805422 -0.000000000987 -707.067590805862 -0.000000000440 -707.067590805871 -0.000000000009 -707.067590806 6 7.049429469782e+02 -2.806235466755e+03 8.304139657750e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9718.800S Fri Apr 21 22:34:50 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.513443 -0.741669 0.400266 -0.534311 0.288101 0.400745 0.257395 -0.941843 0.569068 -0.573914 0.271597 0.301392 -0.544683 0.274551 0.288935 0.905552 -0.380159 -0.394560 -0.359906 0.00000 -24.65471 -24.65384 -24.65193 -19.17825 -19.16759 -19.14622 -19.14455 -19.14331 -6.87662 -1.21228 -1.17048 -1.16727 -1.07878 -1.05542 -1.04164 -1.03461 -1.02396 -0.61117 -0.59914 -0.57572 -0.57034 -0.56437 -0.55160 -0.53288 -0.51380 -0.50636 -0.45425 -0.43857 -0.43092 -0.42444 -0.41985 -0.41361 -0.40514 -0.39843 -0.38652 -0.37949 -0.37423 -0.35836 -0.34804 -0.33941 -0.33637 -0.01893 0.00281 0.01673 0.04167 0.05892 0.07220 0.08079 0.09117 0.11623 0.11777 0.12496 0.13544 0.14505 0.14892 0.15443 0.15693 0.16558 0.17290 0.17897 0.18325 0.19695 0.20482 0.20584 0.22383 0.22660 0.24090 0.24516 0.25204 0.26683 0.26803 0.27334 0.27856 0.28842 0.29437 0.30543 0.31066 0.31596 0.33095 0.33734 0.35069 0.36857 0.37241 0.38118 0.39252 0.41971 0.42360 0.45057 0.45745 0.48575 0.48927 0.49386 0.50529 0.50982 0.52721 0.54661 0.55534 0.56327 0.57212 0.59362 0.62477 0.63112 0.64659 0.67460 0.74755 0.88655 0.92734 0.93833 0.94408 0.96645 0.98222 0.98620 0.99095 1.00755 1.01382 1.02431 1.03246 1.06195 1.07218 1.08848 1.09490 1.15450 1.21304 1.21747 1.24720 1.25676 1.27215 1.28854 1.31230 1.31857 1.32518 1.33407 1.35042 1.36938 1.37697 1.38070 1.39439 1.40685 1.42116 1.43362 1.44183 1.45461 1.46902 1.47135 1.48870 1.52434 1.54965 1.55977 1.57833 1.59569 1.60352 1.66604 1.70059 1.72392 1.73414 1.75082 1.80336 1.91323 1.94156 1.96272 1.97379 2.00532 2.02509 2.05649 2.06690 2.09072 2.20038 2.20482 2.22176 2.24916 2.25999 2.28566 2.33883 2.38701 2.42117 2.44237 2.45965 2.46857 2.59994 2.65005 2.66298 2.71152 2.74365 2.78182 2.86713 3.06887 3.07562 3.09811 3.09935 3.13821 3.15046 3.19104 3.20156 3.20631 3.26462 3.28728 3.29799 3.30116 3.32374 3.43035 3.59956 3.66038 3.69014 3.70691 3.77085 3.78032 3.79464 3.80448 3.81517 3.83204 3.83815 3.85155 3.86271 3.87314 3.89717 3.90336 3.92113 3.96242 3.97698 4.07605 4.24287 4.25857 4.37162 4.63796 4.65949 4.93885 4.95600 4.95708 4.98955 5.05461 5.31572 5.34262 5.35439 5.38712 5.45232 5.59201 5.62578 5.63393 5.64991 5.78720 6.29867 6.32128 6.35915 6.37795 6.43389 6.44036 6.44892 6.63938 6.65430 14.53274 49.83568 49.85591 49.87339 49.90023 49.94694 66.82241 66.83676 66.83819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.487316 -0.680482 0.370509 -0.595498 0.295574 0.376699 0.284152 -0.902265 0.587093 -0.614562 0.298664 0.295520 -0.563946 0.279744 0.288560 0.945388 -0.387542 -0.388045 -0.376881 -0.00000 2.87145631e-01 1.00091266e+00 3.94443063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7299 2.5441 1.0026 2.8302 -48.4276 -41.2362 -59.0932 9.5208 0.3487 -6.2504 1.1581 8.3495 -9.5076 9.5208 0.3487 -6.2504 42.5055 19.5468 -13.8733 -18.9701 10.2369 5.2407 -7.3504 0.9331 -3.4787 17.3411 -1027.8578 -365.7808 -397.6414 108.8479 -41.4750 26.2537 -65.8715 -4.9366 -17.8370 -176.4839 -275.6088 -127.4842 -17.5284 14.6724 12.6810 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0675908 5.151E-9 9.975E-6 3.6047611,-2.7554767,-0.8492844,2.9889919,-7.1409381,-6.7680383 C01 [X(B1F3H10O5)] 0.7827593 0.7890812 -0.0671036 -0.000004168 0.000003858 -0.000000345 0.000008727 0.000010859 0.000001510 -0.000009980 -0.000023053 0.000006497 0.000001515 0.000012154 -0.000008087 0.000000832 -0.000006212 -0.000005160 0.000005149 -0.000000086 -0.000006554 0.000004036 0.000002137 0.000009332 0.000011060 -0.000022494 0.000007841 -0.000015619 0.000017374 0.000000204 -0.000005564 0.000013164 0.000012899 -0.000000610 0.000002826 -0.000004299 0.000004410 -0.000010717 -0.000002848 -0.000008499 0.000010588 0.000009096 0.000009119 -0.000003771 -0.000007582 -0.000000620 -0.000003049 -0.000005888 -0.000014279 -0.000031612 0.000012741 0.000007460 0.000006679 -0.000003607 0.000001073 0.000015393 -0.000016725 0.000005959 0.000005963 0.000000974 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7298,-.1507,.6202;-.5126,1.7694,1.4992;-1.3583,1.3551,1.7765;-2.6483,.1061,1.7815;-2.3278,-.5355,1.1268;-.72,2.3097,.7075;-2.9952,-.4033,2.5192;.7464,-.2046,.6986;.2736,.6738,1.0614;-.9704,2.641,-1.0294;-.7858,3.3619,-1.6367;-.6937,1.8172,-1.463;3.2794,-.6677,.0655;3.8821,-.1459,-.4734;2.9368,-1.3714,-.5058;.1103,-.8587,-.5234;-1.1573,-1.2921,-.1379;.01,.1041,-1.5481;.952,-1.8958,-.9052; Gaussian 16 GINC-CIBELES2-200 LAMSABHI Optimization 5H2O-BF3/ CONF34 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7298,-.1507,.6202;-.5126,1.7694,1.4992;-1.3583,1.3551,1.7765;-2.6483,.1061,1.7815;-2.3278,-.5355,1.1268;-.72,2.3097,.7075;-2.9952,-.4033,2.5192;.7464,-.2046,.6986;.2736,.6738,1.0614;-.9704,2.641,-1.0294;-.7858,3.3619,-1.6367;-.6937,1.8172,-1.463;3.2794,-.6677,.0655;3.8821,-.1459,-.4734;2.9368,-1.3714,-.5058;.1103,-.8587,-.5234;-1.1573,-1.2921,-.1379;.01,.1041,-1.5481;.952,-1.8958,-.9052; Optimization 5H2O-BF3/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF34/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.988 1.7252 0.9817 0.9807 1.4178 1.7956 0.9711 0.9613 1.7858 1.0615 1.5251 0.9606 0.9713 0.9622 0.969 1.394 1.4096 1.3891 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 8 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 1 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 154.5882 106.1594 103.8129 107.0812 155.96 102.7392 129.0485 106.6396 156.4966 115.1742 112.0215 116.2976 136.6568 103.7032 107.4306 125.4621 95.1389 106.5684 106.9202 108.6112 106.7211 110.4069 113.2592 110.6856 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 A25 A26 2 2 9 9 8 8 5 5 -1 -2 172.9978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1121 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 13 13 8 8 6 9 3 9 3 3 6 6 2 2 3 2 2 1 1 1 9 9 9 6 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 6 6 8 8 8 8 8 8 10 13 8 8 13 13 3 3 6 6 8 8 8 8 4 4 5 10 10 16 16 16 16 16 16 11 14 9 16 14 15 4 4 10 10 1 16 1 16 5 7 7 11 12 17 18 19 17 18 19 12 15 -164.2317 -28.3291 119.7472 5.1916 86.9674 -25.7482 -86.5565 23.8747 -160.8214 64.4959 88.4042 -46.2786 -0.3721 123.7816 137.8741 -142.2237 -7.1858 160.2766 -80.5787 38.7851 -64.3504 54.7943 174.1581 133.9812 -109.0656 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. 0.00036 0.00064 0.00082 0.00098 0.00202 0.00217 0.00277 0.00433 0.00571 0.01088 0.01202 0.01351 0.01671 0.01851 0.01898 0.02181 0.02503 0.03028 0.03302 0.03925 0.04302 0.04976 0.05466 0.06106 0.06921 0.08559 0.09470 0.10217 0.10445 0.10616 0.11959 0.13763 0.15633 0.19024 0.22179 0.28193 0.28879 0.31808 0.38355 0.40167 0.46209 0.47153 0.47635 0.49617 0.49940 0.51101 0.54090 0.54347 0.54600 0.65761 1.07785 Angle between quadratic step and forces= 74.38 degrees. 1 2 3 0.00084862 0.00000137 0.00000000 0.00000095 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 1.86698 3.26014 1.85519 1.85325 2.67925 3.39317 1.83503 1.81652 3.37475 2.00591 2.88197 1.81520 1.83541 1.81828 1.83114 2.63422 2.66373 2.62503 2.69807 1.85283 1.81188 1.86892 2.72201 1.79314 2.25232 1.86121 2.73138 2.01017 1.95514 2.02978 2.38511 1.80996 1.87502 2.18973 1.66049 1.85997 1.86611 1.89562 1.86264 1.92696 1.97675 1.93183 3.01938 3.10864 -2.86638 -0.49444 2.08998 0.09061 1.51787 -0.44939 -1.51070 0.41669 -2.80686 1.12566 1.54294 -0.80771 -0.00649 2.16040 2.40636 -2.48227 -0.12542 2.79735 -1.40636 0.67693 -1.12313 0.95634 3.03963 2.33841 -1.90355 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00038 0.00012 -0.00000 -0.00061 -0.00123 0.00003 0.00003 -0.00017 0.00031 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00004 0.00013 -0.00002 -0.00024 0.00003 -0.00038 0.00002 0.00098 -0.00001 -0.00236 -0.00006 -0.00023 -0.00036 -0.00024 -0.00020 0.00124 0.00001 0.00007 0.00109 -0.00002 -0.00000 0.00001 -0.00005 0.00003 -0.00002 0.00006 -0.00005 0.00013 0.00029 0.00057 -0.00038 0.00059 0.00014 0.00068 0.00081 0.00127 0.00085 -0.00164 -0.00069 -0.00158 -0.00063 -0.00050 -0.00255 -0.00297 -0.00248 -0.00057 0.00085 0.00082 0.00075 -0.00018 -0.00021 -0.00028 0.00196 -0.00058 -0.00004 0.00038 0.00012 -0.00000 -0.00061 -0.00123 0.00003 0.00003 -0.00017 0.00031 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00004 0.00013 -0.00002 -0.00024 0.00003 -0.00038 0.00002 0.00098 -0.00001 -0.00236 -0.00006 -0.00023 -0.00036 -0.00024 -0.00020 0.00124 0.00001 0.00007 0.00109 -0.00002 -0.00000 0.00001 -0.00005 0.00003 -0.00002 0.00006 -0.00005 0.00013 0.00029 0.00057 -0.00038 0.00059 0.00014 0.00068 0.00081 0.00127 0.00085 -0.00164 -0.00069 -0.00158 -0.00063 -0.00050 -0.00255 -0.00297 -0.00248 -0.00057 0.00085 0.00082 0.00075 -0.00018 -0.00021 -0.00028 0.00196 -0.00058 1.86694 3.26052 1.85532 1.85325 2.67865 3.39195 1.83505 1.81654 3.37458 2.00622 2.88199 1.81520 1.83543 1.81828 1.83115 2.63418 2.66387 2.62501 2.69784 1.85286 1.81149 1.86894 2.72300 1.79312 2.24996 1.86115 2.73115 2.00981 1.95491 2.02957 2.38635 1.80998 1.87509 2.19082 1.66047 1.85997 1.86612 1.89558 1.86267 1.92695 1.97681 1.93178 3.01951 3.10893 -2.86582 -0.49482 2.09057 0.09076 1.51854 -0.44859 -1.50943 0.41755 -2.80851 1.12497 1.54137 -0.80834 -0.00700 2.15784 2.40338 -2.48475 -0.12599 2.79821 -1.40554 0.67768 -1.12330 0.95613 3.03935 2.34037 -1.90414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000008 0.002672 0.000849 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.044236e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.8290191466 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0180559511 0.000000 3.080240 0.000000 3.625022 0.981727 0.000000 4.536806 2.721707 1.795590 0.000000 4.107129 2.957366 2.221728 0.971054 0.000000 3.473165 0.980699 1.568905 3.118912 3.294782 0.000000 5.098563 3.453162 2.514536 0.961260 1.549692 3.977304 0.000000 0.987964 2.474427 2.832714 3.576807 3.121455 2.910703 4.165760 0.000000 1.730606 1.417801 1.907507 3.062427 2.869435 1.946470 3.737662 1.061482 0.000000 4.219685 2.713510 3.110798 4.140295 4.072043 1.785840 5.095082 3.745763 3.128717 0.000000 4.874449 3.527752 4.000680 5.074796 5.020404 2.570406 6.027441 4.530043 3.953265 0.960562 0.000000 3.753019 2.968130 3.339094 4.156311 3.861625 2.225835 5.107352 3.291453 2.935207 0.971255 1.557223 0.000000 1.725194 4.730153 5.341120 6.219469 5.708292 5.027182 6.742488 2.651681 3.438953 5.496100 5.971682 4.929100 0.000000 2.414169 5.183878 5.897149 6.913340 6.424538 5.348251 7.504552 3.348035 4.006069 5.623396 5.953743 5.076455 0.962191 0.000000 2.052979 5.077708 5.575880 6.213573 5.574946 5.328706 6.728743 2.758583 3.705617 5.624946 6.127082 4.925809 0.968998 1.548068 0.000000 2.105191 3.374361 3.513889 3.722037 2.961753 3.499100 4.371356 1.525075 2.210656 3.697595 4.456052 2.947813 3.229038 3.838891 2.872686 0.000000 3.195714 3.531104 3.273057 2.803978 1.882048 3.725434 3.350807 2.346583 2.711174 4.037189 4.903490 3.411473 4.485047 5.178953 4.111352 1.393970 0.000000 2.779145 3.511777 3.806596 4.260613 3.609617 3.238134 5.082440 2.384311 2.683917 2.768838 3.354823 1.853959 3.726656 4.026190 3.439385 1.409588 2.302253 0.000000 2.444790 4.621674 4.805926 4.918128 4.090997 4.804430 5.434489 2.339767 3.306120 4.928843 5.585550 4.099417 2.804917 3.440099 2.091444 1.389106 2.324238 2.302148 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3865,.3007,1.2103;-1.6473,.7858,1.4296;-2.2264,.0106,1.2641;-2.695,-1.5589,.5282;-1.9362,-1.7629,-.0424;-1.8593,1.4392,.7297;-2.9429,-2.3806,.961;.5746,-.1505,.8738;-.3434,.2975,1.1623;-1.7419,2.2189,-.8727;-1.7673,3.1153,-1.217;-.9932,1.7663,-1.2945;3.0772,.6423,1.2481;3.4757,1.5054,1.0995;3.2924,.1014,.4735;.7041,-.5401,-.595;-.2461,-1.5308,-.8372;.442,.5964,-1.3866;2.0101,-.9759,-.7793; 1.2805442 0.7616121 0.6870623 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= 258 RedAO= T EigKep= 2.44D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067590805876 -707.067590806 1 7.049429465916e+02 -2.806235480339e+03 8.304139797464e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.70D+01 1.02D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.70D+00 1.74D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.17D-02 1.52D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 9.43D-05 9.24D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.71D-07 4.17D-05. 35 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.40D-10 1.10D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.10D-13 3.95D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 1.07D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 326 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.168 1.239 56.873 -0.287 -0.433 51.050 69.719 0.971 68.420 -1.584 -0.500 61.399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2216.600S Fri Apr 21 22:39:28 2023 -24.65471 -24.65384 -24.65193 -19.17825 -19.16759 -19.14622 -19.14455 -19.14331 -6.87662 -1.21228 -1.17049 -1.16727 -1.07878 -1.05542 -1.04164 -1.03461 -1.02396 -0.61117 -0.59914 -0.57572 -0.57034 -0.56437 -0.55160 -0.53288 -0.51380 -0.50636 -0.45425 -0.43857 -0.43092 -0.42444 -0.41985 -0.41361 -0.40514 -0.39843 -0.38652 -0.37949 -0.37423 -0.35836 -0.34804 -0.33941 -0.33637 -0.01893 0.00281 0.01673 0.04167 0.05892 0.07220 0.08079 0.09117 0.11623 0.11777 0.12496 0.13544 0.14505 0.14892 0.15443 0.15693 0.16558 0.17290 0.17897 0.18325 0.19695 0.20482 0.20584 0.22383 0.22660 0.24090 0.24516 0.25204 0.26683 0.26803 0.27334 0.27856 0.28842 0.29437 0.30543 0.31066 0.31596 0.33095 0.33734 0.35069 0.36857 0.37241 0.38118 0.39252 0.41971 0.42360 0.45057 0.45745 0.48575 0.48927 0.49386 0.50529 0.50982 0.52721 0.54661 0.55534 0.56327 0.57212 0.59362 0.62477 0.63112 0.64659 0.67460 0.74755 0.88655 0.92734 0.93833 0.94408 0.96645 0.98222 0.98620 0.99095 1.00755 1.01382 1.02431 1.03246 1.06195 1.07218 1.08848 1.09490 1.15450 1.21304 1.21747 1.24720 1.25676 1.27215 1.28854 1.31230 1.31857 1.32518 1.33407 1.35042 1.36938 1.37697 1.38070 1.39439 1.40685 1.42116 1.43362 1.44183 1.45461 1.46902 1.47135 1.48870 1.52434 1.54965 1.55977 1.57833 1.59569 1.60352 1.66604 1.70059 1.72392 1.73414 1.75082 1.80336 1.91323 1.94156 1.96272 1.97379 2.00532 2.02509 2.05649 2.06690 2.09072 2.20038 2.20482 2.22176 2.24916 2.25999 2.28566 2.33883 2.38701 2.42117 2.44237 2.45965 2.46857 2.59994 2.65005 2.66298 2.71152 2.74365 2.78182 2.86713 3.06887 3.07562 3.09811 3.09935 3.13821 3.15046 3.19104 3.20156 3.20631 3.26462 3.28728 3.29799 3.30116 3.32374 3.43035 3.59956 3.66038 3.69014 3.70691 3.77085 3.78032 3.79464 3.80448 3.81517 3.83204 3.83815 3.85155 3.86271 3.87314 3.89717 3.90336 3.92113 3.96242 3.97698 4.07605 4.24287 4.25857 4.37162 4.63796 4.65949 4.93885 4.95600 4.95708 4.98955 5.05461 5.31572 5.34262 5.35439 5.38712 5.45232 5.59201 5.62578 5.63393 5.64991 5.78720 6.29867 6.32128 6.35915 6.37795 6.43389 6.44036 6.44892 6.63938 6.65430 14.53274 49.83568 49.85591 49.87339 49.90023 49.94694 66.82241 66.83676 66.83819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.487316 -0.680482 0.370509 -0.595498 0.295574 0.376699 0.284152 -0.902265 0.587093 -0.614563 0.298664 0.295520 -0.563946 0.279744 0.288560 0.945388 -0.387542 -0.388045 -0.376881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.066726 -0.015772 0.172144 -0.020378 0.004359 0.945388 -0.387542 -0.388045 -0.376881 -0.00000 2.87145388e-01 1.00091294e+00 3.94443449e-01 6.31681416e+01 1.23930890e+00 5.68729422e+01 -2.87221353e-01 -4.32648126e-01 5.10502557e+01 -2.5597 -0.0009 -0.0009 -0.0005 1.3517 3.5470 26.8634 39.9978 53.9465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8528 39.9976 53.9456 76.7882 84.8500 118.3918 128.7744 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0.0110035 0.0219419 0.2918173 -1.1453189 0.2746073 0.0499963 0.2932051 -0.9940229 -0.3508686 0.0139118 -0.3459231 -0.8912359 0.6679027 -0.5670735 -0.2777769 -0.629762 1.0718144 0.3658297 -0.2670304 0.3185972 0.4426288 -0.6397485 0.0935324 -0.129862 0.0686673 -0.7355997 0.0613688 -0.0988641 0.045045 -0.6383076 0.3431105 -0.0339022 0.0596061 -0.0111498 0.3054757 0.0067162 0.0424416 0.061588 0.2042057 0.3441145 -0.1089301 0.0542733 -0.1066047 0.6007016 -0.0226822 0.0287217 0.0033581 0.2468758 -0.957856 0.1161281 -0.0190281 0.0945705 -0.5738201 -0.0156381 -0.0111261 -0.0285446 -0.4338469 0.3339793 -0.0271132 0.0418043 -0.0036553 0.3060797 0.0017617 0.0779521 0.0254651 0.2381773 0.4936829 -0.0189242 0.0404646 0.0137824 0.3347802 -0.0022334 0.0545026 -0.0161714 0.240327 1.9657791 -0.001556 -0.0490532 -0.0608219 1.8921087 -0.0121304 0.0107602 0.0101692 1.8346202 -1.0588143 -0.1482321 0.2411856 -0.141592 -0.545939 0.0174271 0.2266753 0.0054615 -0.5742131 -0.505482 0.0963927 -0.0450811 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7298,-.1507,.6202;-.5126,1.7694,1.4992;-1.3583,1.3551,1.7765;-2.6483,.1061,1.7815;-2.3278,-.5355,1.1268;-.72,2.3097,.7075;-2.9952,-.4033,2.5192;.7464,-.2046,.6986;.2736,.6738,1.0614;-.9704,2.641,-1.0294;-.7858,3.3619,-1.6367;-.6937,1.8172,-1.463;3.2794,-.6677,.0655;3.8821,-.1459,-.4734;2.9368,-1.3714,-.5058;.1103,-.8587,-.5234;-1.1573,-1.2921,-.1379;.01,.1041,-1.5481;.952,-1.8958,-.9052; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7298,-.1507,.6202;-.5126,1.7694,1.4992;-1.3583,1.3551,1.7765;-2.6483,.1061,1.7815;-2.3278,-.5355,1.1268;-.72,2.3097,.7075;-2.9952,-.4033,2.5192;.7464,-.2046,.6986;.2736,.6738,1.0614;-.9704,2.641,-1.0294;-.7858,3.3619,-1.6367;-.6937,1.8172,-1.463;3.2794,-.6677,.0655;3.8821,-.1459,-.4734;2.9368,-1.3714,-.5058;.1103,-.8587,-.5234;-1.1573,-1.2921,-.1379;.01,.1041,-1.5481;.952,-1.8958,-.9052; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.8290191466 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0180559511 0.000000 3.080240 0.000000 3.625022 0.981727 0.000000 4.536806 2.721707 1.795590 0.000000 4.107129 2.957366 2.221728 0.971054 0.000000 3.473165 0.980699 1.568905 3.118912 3.294782 0.000000 5.098563 3.453162 2.514536 0.961260 1.549692 3.977304 0.000000 0.987964 2.474427 2.832714 3.576807 3.121455 2.910703 4.165760 0.000000 1.730606 1.417801 1.907507 3.062427 2.869435 1.946470 3.737662 1.061482 0.000000 4.219685 2.713510 3.110798 4.140295 4.072043 1.785840 5.095082 3.745763 3.128717 0.000000 4.874449 3.527752 4.000680 5.074796 5.020404 2.570406 6.027441 4.530043 3.953265 0.960562 0.000000 3.753019 2.968130 3.339094 4.156311 3.861625 2.225835 5.107352 3.291453 2.935207 0.971255 1.557223 0.000000 1.725194 4.730153 5.341120 6.219469 5.708292 5.027182 6.742488 2.651681 3.438953 5.496100 5.971682 4.929100 0.000000 2.414169 5.183878 5.897149 6.913340 6.424538 5.348251 7.504552 3.348035 4.006069 5.623396 5.953743 5.076455 0.962191 0.000000 2.052979 5.077708 5.575880 6.213573 5.574946 5.328706 6.728743 2.758583 3.705617 5.624946 6.127082 4.925809 0.968998 1.548068 0.000000 2.105191 3.374361 3.513889 3.722037 2.961753 3.499100 4.371356 1.525075 2.210656 3.697595 4.456052 2.947813 3.229038 3.838891 2.872686 0.000000 3.195714 3.531104 3.273057 2.803978 1.882048 3.725434 3.350807 2.346583 2.711174 4.037189 4.903490 3.411473 4.485047 5.178953 4.111352 1.393970 0.000000 2.779145 3.511777 3.806596 4.260613 3.609617 3.238134 5.082440 2.384311 2.683917 2.768838 3.354823 1.853959 3.726656 4.026190 3.439385 1.409588 2.302253 0.000000 2.444790 4.621674 4.805926 4.918128 4.090997 4.804430 5.434489 2.339767 3.306120 4.928843 5.585550 4.099417 2.804917 3.440099 2.091444 1.389106 2.324238 2.302148 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3865,.3007,1.2103;-1.6473,.7858,1.4296;-2.2264,.0106,1.2641;-2.695,-1.5589,.5282;-1.9362,-1.7629,-.0424;-1.8593,1.4392,.7297;-2.9429,-2.3806,.961;.5746,-.1505,.8738;-.3434,.2975,1.1623;-1.7419,2.2189,-.8727;-1.7673,3.1153,-1.217;-.9932,1.7663,-1.2945;3.0772,.6423,1.2481;3.4757,1.5054,1.0995;3.2924,.1014,.4735;.7041,-.5401,-.595;-.2461,-1.5308,-.8372;.442,.5964,-1.3866;2.0101,-.9759,-.7793; 1.2805442 0.7616121 0.6870623 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= 258 RedAO= T EigKep= 2.44D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067590805876 -707.067590806 1 7.049429476541e+02 -2.806235481809e+03 8.304139801537e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. Fock matrices will be formed incrementally for 20 cycles. PT33.200S Fri Apr 21 22:39:32 2023 -24.65471 -24.65384 -24.65193 -19.17825 -19.16759 -19.14622 -19.14455 -19.14331 -6.87662 -1.21228 -1.17048 -1.16727 -1.07878 -1.05542 -1.04164 -1.03461 -1.02396 -0.61117 -0.59914 -0.57572 -0.57034 -0.56437 -0.55160 -0.53288 -0.51380 -0.50636 -0.45425 -0.43857 -0.43092 -0.42444 -0.41985 -0.41361 -0.40514 -0.39843 -0.38652 -0.37949 -0.37423 -0.35836 -0.34804 -0.33941 -0.33637 -0.01893 0.00281 0.01673 0.04167 0.05892 0.07220 0.08079 0.09117 0.11623 0.11777 0.12496 0.13544 0.14505 0.14892 0.15443 0.15693 0.16558 0.17290 0.17897 0.18325 0.19695 0.20482 0.20584 0.22383 0.22660 0.24090 0.24516 0.25204 0.26683 0.26803 0.27334 0.27856 0.28842 0.29437 0.30543 0.31066 0.31596 0.33095 0.33734 0.35069 0.36857 0.37241 0.38118 0.39252 0.41971 0.42360 0.45057 0.45745 0.48575 0.48927 0.49386 0.50529 0.50982 0.52721 0.54661 0.55534 0.56327 0.57212 0.59362 0.62477 0.63112 0.64659 0.67460 0.74755 0.88655 0.92734 0.93833 0.94408 0.96645 0.98222 0.98620 0.99095 1.00755 1.01382 1.02431 1.03246 1.06195 1.07218 1.08848 1.09490 1.15450 1.21304 1.21747 1.24720 1.25676 1.27215 1.28854 1.31230 1.31857 1.32518 1.33407 1.35042 1.36938 1.37697 1.38070 1.39439 1.40685 1.42116 1.43362 1.44183 1.45461 1.46902 1.47135 1.48870 1.52434 1.54965 1.55977 1.57833 1.59569 1.60352 1.66604 1.70059 1.72392 1.73414 1.75082 1.80336 1.91323 1.94156 1.96272 1.97379 2.00532 2.02509 2.05649 2.06690 2.09072 2.20038 2.20482 2.22176 2.24916 2.25999 2.28566 2.33883 2.38701 2.42117 2.44237 2.45965 2.46857 2.59994 2.65005 2.66298 2.71152 2.74365 2.78182 2.86713 3.06887 3.07562 3.09811 3.09935 3.13821 3.15046 3.19104 3.20156 3.20631 3.26462 3.28728 3.29799 3.30116 3.32374 3.43035 3.59956 3.66038 3.69014 3.70691 3.77085 3.78032 3.79464 3.80448 3.81517 3.83204 3.83815 3.85155 3.86271 3.87314 3.89717 3.90336 3.92113 3.96242 3.97698 4.07605 4.24287 4.25857 4.37162 4.63796 4.65949 4.93885 4.95600 4.95708 4.98955 5.05461 5.31572 5.34262 5.35439 5.38712 5.45232 5.59201 5.62578 5.63393 5.64991 5.78720 6.29867 6.32128 6.35915 6.37795 6.43389 6.44036 6.44892 6.63938 6.65430 14.53274 49.83568 49.85591 49.87339 49.90023 49.94694 66.82241 66.83676 66.83819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.487316 -0.680482 0.370509 -0.595498 0.295574 0.376699 0.284152 -0.902265 0.587093 -0.614562 0.298664 0.295520 -0.563946 0.279744 0.288560 0.945388 -0.387542 -0.388045 -0.376881 -0.00000 0.7299 2.5441 1.0026 2.8302 -48.4276 -41.2362 -59.0932 9.5208 0.3487 -6.2504 1.1581 8.3495 -9.5076 9.5208 0.3487 -6.2504 42.5055 19.5468 -13.8733 -18.9701 10.2369 5.2407 -7.3504 0.9331 -3.4787 17.3411 -1027.8578 -365.7807 -397.6414 108.8479 -41.4750 26.2537 -65.8715 -4.9366 -17.8370 -176.4839 -275.6088 -127.4842 -17.5284 14.6724 12.6810 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-200 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0675908 RMSD=1.947e-09 Dipole=0.7827592,0.7890811,-0.0671037 Quadrupole=3.6047616,-2.7554767,-0.8492849,2.9889924,-7.1409389,-6.7680384 PG=C01 [X(B1F3H10O5)] 0 1.7297800984 -0.1507092397 0.620170337 0 -0.5126015058 1.7694022876 1.4992459686 0 -1.3583108847 1.3550574474 1.7765200807 0 -2.6483484476 0.1060883996 1.7814843469 0 -2.3277764824 -0.5354740509 1.1268270061 0 -0.7200476846 2.3096948098 0.7075253352 0 -2.9951814715 -0.4033491505 2.5191840385 0 0.746408215 -0.2045881274 0.6985914201 0 0.2735830316 0.6737839948 1.0614181297 0 -0.9704301 2.6410035134 -1.0293589573 0 -0.7858122437 3.3619070094 -1.6367252332 0 -0.6936882096 1.8171522349 -1.46297011 0 3.2794220249 -0.6676509789 0.0654842593 0 3.8820796242 -0.1458572516 -0.4733540969 0 2.9368132571 -1.3713916939 -0.5057647413 0 0.1102942824 -0.8587475476 -0.5234105984 0 -1.1572815759 -1.2920998737 -0.1379113717 0 0.0100303358 0.104053794 -1.5480560749 0 0.9519682042 -1.8957860692 -0.9051866339 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7298,-.1507,.6202;-.5126,1.7694,1.4992;-1.3583,1.3551,1.7765;-2.6483,.1061,1.7815;-2.3278,-.5355,1.1268;-.72,2.3097,.7075;-2.9952,-.4033,2.5192;.7464,-.2046,.6986;.2736,.6738,1.0614;-.9704,2.641,-1.0294;-.7858,3.3619,-1.6367;-.6937,1.8172,-1.463;3.2794,-.6677,.0655;3.8821,-.1459,-.4734;2.9368,-1.3714,-.5058;.1103,-.8587,-.5234;-1.1573,-1.2921,-.1379;.01,.1041,-1.5481;.952,-1.8958,-.9052; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.8290191466 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0180559511 0.000000 3.080240 0.000000 3.625022 0.981727 0.000000 4.536806 2.721707 1.795590 0.000000 4.107129 2.957366 2.221728 0.971054 0.000000 3.473165 0.980699 1.568905 3.118912 3.294782 0.000000 5.098563 3.453162 2.514536 0.961260 1.549692 3.977304 0.000000 0.987964 2.474427 2.832714 3.576807 3.121455 2.910703 4.165760 0.000000 1.730606 1.417801 1.907507 3.062427 2.869435 1.946470 3.737662 1.061482 0.000000 4.219685 2.713510 3.110798 4.140295 4.072043 1.785840 5.095082 3.745763 3.128717 0.000000 4.874449 3.527752 4.000680 5.074796 5.020404 2.570406 6.027441 4.530043 3.953265 0.960562 0.000000 3.753019 2.968130 3.339094 4.156311 3.861625 2.225835 5.107352 3.291453 2.935207 0.971255 1.557223 0.000000 1.725194 4.730153 5.341120 6.219469 5.708292 5.027182 6.742488 2.651681 3.438953 5.496100 5.971682 4.929100 0.000000 2.414169 5.183878 5.897149 6.913340 6.424538 5.348251 7.504552 3.348035 4.006069 5.623396 5.953743 5.076455 0.962191 0.000000 2.052979 5.077708 5.575880 6.213573 5.574946 5.328706 6.728743 2.758583 3.705617 5.624946 6.127082 4.925809 0.968998 1.548068 0.000000 2.105191 3.374361 3.513889 3.722037 2.961753 3.499100 4.371356 1.525075 2.210656 3.697595 4.456052 2.947813 3.229038 3.838891 2.872686 0.000000 3.195714 3.531104 3.273057 2.803978 1.882048 3.725434 3.350807 2.346583 2.711174 4.037189 4.903490 3.411473 4.485047 5.178953 4.111352 1.393970 0.000000 2.779145 3.511777 3.806596 4.260613 3.609617 3.238134 5.082440 2.384311 2.683917 2.768838 3.354823 1.853959 3.726656 4.026190 3.439385 1.409588 2.302253 0.000000 2.444790 4.621674 4.805926 4.918128 4.090997 4.804430 5.434489 2.339767 3.306120 4.928843 5.585550 4.099417 2.804917 3.440099 2.091444 1.389106 2.324238 2.302148 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3865,.3007,1.2103;-1.6473,.7858,1.4296;-2.2264,.0106,1.2641;-2.695,-1.5589,.5282;-1.9362,-1.7629,-.0424;-1.8593,1.4392,.7297;-2.9429,-2.3806,.961;.5746,-.1505,.8738;-.3434,.2975,1.1623;-1.7419,2.2189,-.8727;-1.7673,3.1153,-1.217;-.9932,1.7663,-1.2945;3.0772,.6423,1.2481;3.4757,1.5054,1.0995;3.2924,.1014,.4735;.7041,-.5401,-.595;-.2461,-1.5308,-.8372;.442,.5964,-1.3866;2.0101,-.9759,-.7793; 1.2805442 0.7616121 0.6870623 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= 258 RedAO= T EigKep= 2.44D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067590805876 -707.067590806 1 7.049429476541e+02 -2.806235481809e+03 8.304139801537e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8563 157.81 0.0116 0.000 39 44 -0.10716 40 42 0.56015 40 43 0.24329 40 44 -0.20364 41 42 -0.18674 41 43 -0.14746 -706.778875449 2 Singlet-A 7.9097 156.75 0.0489 0.000 40 42 0.23465 41 42 0.54428 41 43 0.31736 41 44 0.15028 3 Singlet-A 8.0560 153.90 0.1097 0.000 38 42 0.54091 38 43 -0.18880 39 42 0.34080 41 43 0.12456 4 Singlet-A 8.1697 151.76 0.0126 0.000 38 42 -0.36278 39 42 0.44786 39 43 0.19930 40 42 -0.10455 40 44 -0.10123 41 42 -0.17565 41 43 0.19079 41 44 0.15009 5 Singlet-A 8.3820 147.92 0.0059 0.000 39 42 -0.30776 40 42 0.14103 41 42 -0.36569 41 43 0.42426 41 44 0.19866 6 Singlet-A 8.5260 145.42 0.0137 0.000 39 42 -0.17823 40 42 -0.29859 40 43 0.52880 40 44 -0.26103 41 43 0.10502 7 Singlet-A 8.6873 142.72 0.0064 0.000 37 42 -0.27935 38 42 0.12134 39 42 -0.16576 39 43 0.46374 40 43 -0.13184 40 44 -0.21305 41 43 -0.22464 41 44 0.18836 8 Singlet-A 8.8089 140.75 0.0197 0.000 37 42 0.59178 38 42 -0.10162 38 43 -0.14778 39 42 -0.11738 39 43 0.14186 40 43 -0.16176 40 44 -0.17647 9 Singlet-A 8.8900 139.46 0.0004 0.000 40 43 0.25639 40 44 0.40245 41 43 -0.20445 41 44 0.45603 10 Singlet-A 8.9466 138.58 0.0006 0.000 39 43 0.44319 39 44 0.10778 40 43 0.17057 40 44 0.29927 41 43 0.12501 41 44 -0.37423 11 Singlet-A 8.9861 137.97 0.0028 0.000 36 42 0.67667 38 43 -0.12682 12 Singlet-A 9.1572 135.39 0.0045 0.000 35 42 -0.14542 38 43 -0.16550 39 44 0.62587 40 44 -0.12006 41 43 -0.10287 13 Singlet-A 9.1700 135.21 0.0009 0.000 36 42 0.16197 37 42 0.15089 38 42 0.16303 38 43 0.61072 39 44 0.17712 14 Singlet-A 9.2227 134.43 0.0019 0.000 35 42 0.65784 39 44 0.13772 15 Singlet-A 9.5053 130.44 0.0038 0.000 34 42 -0.25364 35 42 0.10292 37 43 0.61942 16 Singlet-A 9.5453 129.89 0.0058 0.000 34 42 0.60794 34 43 0.10183 36 43 -0.10354 37 43 0.26439 17 Singlet-A 9.5973 129.19 0.0014 0.000 33 42 -0.11455 36 43 -0.14001 37 44 -0.14545 38 44 0.63990 18 Singlet-A 9.6380 128.64 0.0196 0.000 32 42 -0.10955 33 42 -0.39080 34 42 0.11200 35 43 0.21596 36 43 0.50656 19 Singlet-A 9.6616 128.33 0.0129 0.000 33 42 -0.15602 35 43 0.13912 36 43 -0.16116 41 45 0.61871 41 48 -0.10417 20 Singlet-A 9.6766 128.13 0.0149 0.000 33 42 0.33600 35 43 -0.25589 36 43 0.36595 38 44 0.20312 40 45 0.11601 41 45 0.28674 PT1985.500S Fri Apr 21 22:43:41 2023 -24.65471 -24.65384 -24.65193 -19.17825 -19.16759 -19.14622 -19.14455 -19.14331 -6.87662 -1.21228 -1.17048 -1.16727 -1.07878 -1.05542 -1.04164 -1.03461 -1.02396 -0.61117 -0.59914 -0.57572 -0.57034 -0.56437 -0.55160 -0.53288 -0.51380 -0.50636 -0.45425 -0.43857 -0.43092 -0.42444 -0.41985 -0.41361 -0.40514 -0.39843 -0.38652 -0.37949 -0.37423 -0.35836 -0.34804 -0.33941 -0.33637 -0.01893 0.00281 0.01673 0.04167 0.05892 0.07220 0.08079 0.09117 0.11623 0.11777 0.12496 0.13544 0.14505 0.14892 0.15443 0.15693 0.16558 0.17290 0.17897 0.18325 0.19695 0.20482 0.20584 0.22383 0.22660 0.24090 0.24516 0.25204 0.26683 0.26803 0.27334 0.27856 0.28842 0.29437 0.30543 0.31066 0.31596 0.33095 0.33734 0.35069 0.36857 0.37241 0.38118 0.39252 0.41971 0.42360 0.45057 0.45745 0.48575 0.48927 0.49386 0.50529 0.50982 0.52721 0.54661 0.55534 0.56327 0.57212 0.59362 0.62477 0.63112 0.64659 0.67460 0.74755 0.88655 0.92734 0.93833 0.94408 0.96645 0.98222 0.98620 0.99095 1.00755 1.01382 1.02431 1.03246 1.06195 1.07218 1.08848 1.09490 1.15450 1.21304 1.21747 1.24720 1.25676 1.27215 1.28854 1.31230 1.31857 1.32518 1.33407 1.35042 1.36938 1.37697 1.38070 1.39439 1.40685 1.42116 1.43362 1.44183 1.45461 1.46902 1.47135 1.48870 1.52434 1.54965 1.55977 1.57833 1.59569 1.60352 1.66604 1.70059 1.72392 1.73414 1.75082 1.80336 1.91323 1.94156 1.96272 1.97379 2.00532 2.02509 2.05649 2.06690 2.09072 2.20038 2.20482 2.22176 2.24916 2.25999 2.28566 2.33883 2.38701 2.42117 2.44237 2.45965 2.46857 2.59994 2.65005 2.66298 2.71152 2.74365 2.78182 2.86713 3.06887 3.07562 3.09811 3.09935 3.13821 3.15046 3.19104 3.20156 3.20631 3.26462 3.28728 3.29799 3.30116 3.32374 3.43035 3.59956 3.66038 3.69014 3.70691 3.77085 3.78032 3.79464 3.80448 3.81517 3.83204 3.83815 3.85155 3.86271 3.87314 3.89717 3.90336 3.92113 3.96242 3.97698 4.07605 4.24287 4.25857 4.37162 4.63796 4.65949 4.93885 4.95600 4.95708 4.98955 5.05461 5.31572 5.34262 5.35439 5.38712 5.45232 5.59201 5.62578 5.63393 5.64991 5.78720 6.29867 6.32128 6.35915 6.37795 6.43389 6.44036 6.44892 6.63938 6.65430 14.53274 49.83568 49.85591 49.87339 49.90023 49.94694 66.82241 66.83676 66.83819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.487316 -0.680482 0.370509 -0.595498 0.295574 0.376699 0.284152 -0.902265 0.587093 -0.614562 0.298664 0.295520 -0.563946 0.279744 0.288560 0.945388 -0.387542 -0.388045 -0.376881 -0.00000 0.7299 2.5441 1.0026 2.8302 -48.4276 -41.2362 -59.0932 9.5208 0.3487 -6.2504 1.1581 8.3495 -9.5076 9.5208 0.3487 -6.2504 42.5055 19.5468 -13.8733 -18.9701 10.2369 5.2407 -7.3504 0.9331 -3.4787 17.3411 -1027.8578 -365.7807 -397.6414 108.8479 -41.4750 26.2537 -65.8715 -4.9366 -17.8370 -176.4839 -275.6088 -127.4842 -17.5284 14.6724 12.6810 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-200 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0675908 RMSD=1.947e-09 PG=C01 [X(B1F3H10O5)] 0 1.7297800984 -0.1507092397 0.620170337 0 -0.5126015058 1.7694022876 1.4992459686 0 -1.3583108847 1.3550574474 1.7765200807 0 -2.6483484476 0.1060883996 1.7814843469 0 -2.3277764824 -0.5354740509 1.1268270061 0 -0.7200476846 2.3096948098 0.7075253352 0 -2.9951814715 -0.4033491505 2.5191840385 0 0.746408215 -0.2045881274 0.6985914201 0 0.2735830316 0.6737839948 1.0614181297 0 -0.9704301 2.6410035134 -1.0293589573 0 -0.7858122437 3.3619070094 -1.6367252332 0 -0.6936882096 1.8171522349 -1.46297011 0 3.2794220249 -0.6676509789 0.0654842593 0 3.8820796242 -0.1458572516 -0.4733540969 0 2.9368132571 -1.3713916939 -0.5057647413 0 0.1102942824 -0.8587475476 -0.5234105984 0 -1.1572815759 -1.2920998737 -0.1379113717 0 0.0100303358 0.104053794 -1.5480560749 0 0.9519682042 -1.8957860692 -0.9051866339 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7298,-.1507,.6202;-.5126,1.7694,1.4992;-1.3583,1.3551,1.7765;-2.6483,.1061,1.7815;-2.3278,-.5355,1.1268;-.72,2.3097,.7075;-2.9952,-.4033,2.5192;.7464,-.2046,.6986;.2736,.6738,1.0614;-.9704,2.641,-1.0294;-.7858,3.3619,-1.6367;-.6937,1.8172,-1.463;3.2794,-.6677,.0655;3.8821,-.1459,-.4734;2.9368,-1.3714,-.5058;.1103,-.8587,-.5234;-1.1573,-1.2921,-.1379;.01,.1041,-1.5481;.952,-1.8958,-.9052; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 563.8290191466 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0180559511 0.000000 3.080240 0.000000 3.625022 0.981727 0.000000 4.536806 2.721707 1.795590 0.000000 4.107129 2.957366 2.221728 0.971054 0.000000 3.473165 0.980699 1.568905 3.118912 3.294782 0.000000 5.098563 3.453162 2.514536 0.961260 1.549692 3.977304 0.000000 0.987964 2.474427 2.832714 3.576807 3.121455 2.910703 4.165760 0.000000 1.730606 1.417801 1.907507 3.062427 2.869435 1.946470 3.737662 1.061482 0.000000 4.219685 2.713510 3.110798 4.140295 4.072043 1.785840 5.095082 3.745763 3.128717 0.000000 4.874449 3.527752 4.000680 5.074796 5.020404 2.570406 6.027441 4.530043 3.953265 0.960562 0.000000 3.753019 2.968130 3.339094 4.156311 3.861625 2.225835 5.107352 3.291453 2.935207 0.971255 1.557223 0.000000 1.725194 4.730153 5.341120 6.219469 5.708292 5.027182 6.742488 2.651681 3.438953 5.496100 5.971682 4.929100 0.000000 2.414169 5.183878 5.897149 6.913340 6.424538 5.348251 7.504552 3.348035 4.006069 5.623396 5.953743 5.076455 0.962191 0.000000 2.052979 5.077708 5.575880 6.213573 5.574946 5.328706 6.728743 2.758583 3.705617 5.624946 6.127082 4.925809 0.968998 1.548068 0.000000 2.105191 3.374361 3.513889 3.722037 2.961753 3.499100 4.371356 1.525075 2.210656 3.697595 4.456052 2.947813 3.229038 3.838891 2.872686 0.000000 3.195714 3.531104 3.273057 2.803978 1.882048 3.725434 3.350807 2.346583 2.711174 4.037189 4.903490 3.411473 4.485047 5.178953 4.111352 1.393970 0.000000 2.779145 3.511777 3.806596 4.260613 3.609617 3.238134 5.082440 2.384311 2.683917 2.768838 3.354823 1.853959 3.726656 4.026190 3.439385 1.409588 2.302253 0.000000 2.444790 4.621674 4.805926 4.918128 4.090997 4.804430 5.434489 2.339767 3.306120 4.928843 5.585550 4.099417 2.804917 3.440099 2.091444 1.389106 2.324238 2.302148 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3865,.3007,1.2103;-1.6473,.7858,1.4296;-2.2264,.0106,1.2641;-2.695,-1.5589,.5282;-1.9362,-1.7629,-.0424;-1.8593,1.4392,.7297;-2.9429,-2.3806,.961;.5746,-.1505,.8738;-.3434,.2975,1.1623;-1.7419,2.2189,-.8727;-1.7673,3.1153,-1.217;-.9932,1.7663,-1.2945;3.0772,.6423,1.2481;3.4757,1.5054,1.0995;3.2924,.1014,.4735;.7041,-.5401,-.595;-.2461,-1.5308,-.8372;.442,.5964,-1.3866;2.0101,-.9759,-.7793; 1.2805442 0.7616121 0.6870623 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= 441 RedAO= T EigKep= 5.69D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.071581188393 -707.089296801525 -0.017715613131 -707.107129999022 -0.017833197498 -707.107361114824 -0.000231115802 -707.107379153896 -0.000018039072 -707.107380294281 -0.000001140385 -707.107380373878 -0.000000079597 -707.107380384493 -0.000000010614 -707.107380384552 -0.000000000059 -707.107380384592 -0.000000000040 -707.107380385 10 7.048245034047e+02 -2.806400942089e+03 8.306580951039e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. Fock matrices will be formed incrementally for 20 cycles. PT897.700S Fri Apr 21 22:45:34 2023 -24.65217 -24.65067 -24.64942 -19.17476 -19.16611 -19.14477 -19.14355 -19.14283 -6.86501 -1.20746 -1.16643 -1.16303 -1.07502 -1.05239 -1.03915 -1.03202 -1.02169 -0.60724 -0.59461 -0.57252 -0.56763 -0.56145 -0.54935 -0.52886 -0.50990 -0.50276 -0.45323 -0.43773 -0.42908 -0.42223 -0.41822 -0.41269 -0.40375 -0.39696 -0.38578 -0.37807 -0.37288 -0.35735 -0.34758 -0.33885 -0.33619 -0.01824 0.00281 0.01618 0.04037 0.05758 0.07197 0.07918 0.08963 0.11423 0.11483 0.12307 0.13482 0.14363 0.14737 0.15099 0.15434 0.16234 0.16957 0.17680 0.18007 0.19427 0.20018 0.20351 0.21704 0.22249 0.23354 0.23917 0.24762 0.25543 0.25983 0.26711 0.27020 0.27920 0.28473 0.29321 0.30459 0.30955 0.31884 0.32800 0.33562 0.34947 0.36824 0.37662 0.38109 0.40348 0.40748 0.41234 0.42241 0.43896 0.45513 0.46866 0.47336 0.47610 0.48435 0.49008 0.49744 0.52456 0.53010 0.53637 0.54658 0.55307 0.57654 0.59692 0.61032 0.61762 0.63530 0.64466 0.64669 0.66149 0.66992 0.69087 0.70393 0.70888 0.73709 0.74982 0.77519 0.78762 0.79154 0.79883 0.82716 0.83277 0.84441 0.85801 0.87630 0.88066 0.89557 0.90740 0.91597 0.93122 0.93284 0.94469 0.97260 0.97981 1.00034 1.00706 1.01191 1.01611 1.01827 1.03674 1.06216 1.06779 1.08203 1.09825 1.10304 1.12394 1.13001 1.14297 1.15048 1.15703 1.16518 1.18928 1.19159 1.19554 1.21461 1.22990 1.24814 1.25073 1.26532 1.27132 1.27796 1.29178 1.30337 1.30535 1.32135 1.32681 1.33739 1.34411 1.36600 1.38776 1.40401 1.40474 1.40857 1.41608 1.42614 1.43592 1.44692 1.46192 1.47573 1.50482 1.51148 1.53926 1.54030 1.55366 1.56613 1.58272 1.59384 1.60926 1.62371 1.64143 1.65341 1.66690 1.68267 1.70677 1.72988 1.73630 1.75353 1.79068 1.79609 1.83899 1.86095 1.88246 1.91726 1.94804 1.99364 2.04932 2.06000 2.08269 2.11181 2.15696 2.17209 2.18953 2.20411 2.28492 2.32746 2.36856 2.36977 2.51781 2.55605 2.58059 2.60686 2.67615 2.69509 2.71135 2.73354 2.74868 2.77468 2.79058 2.80175 2.84360 2.88482 2.91793 2.98950 3.03238 3.06850 3.10412 3.13192 3.15185 3.20141 3.23188 3.26811 3.28637 3.29198 3.31643 3.33576 3.33914 3.35127 3.36206 3.38884 3.40756 3.41403 3.43603 3.45241 3.46561 3.47181 3.48491 3.50189 3.51661 3.55862 3.61687 3.66661 3.67176 3.72051 3.74655 3.78412 3.84020 3.96661 3.98027 3.99925 4.02315 4.06253 4.08238 4.09229 4.12490 4.18300 4.23069 4.24498 4.28667 4.30653 4.32585 4.34665 4.43777 4.55685 4.61236 4.61876 4.62051 4.65955 4.66285 4.67820 4.69610 4.70057 4.70883 4.73399 4.74631 4.76168 4.76771 4.78746 4.79654 4.80611 4.83150 4.88204 4.91237 4.92984 4.94514 4.96259 4.99132 5.02533 5.03568 5.04746 5.06967 5.08280 5.09265 5.11285 5.12694 5.13807 5.15944 5.16771 5.18722 5.20599 5.22028 5.23817 5.25638 5.26782 5.30433 5.31892 5.31993 5.33051 5.37069 5.37793 5.41446 5.44071 5.44706 5.45463 5.46232 5.49634 5.50666 5.53429 5.55138 5.57474 5.60843 5.63957 5.64575 5.67597 5.71096 5.74821 5.75719 5.76943 5.77314 5.79387 5.81081 5.91188 6.08471 6.39922 6.44065 6.47954 6.52506 6.54346 6.59243 6.64037 6.64754 6.65423 6.66013 6.68268 6.70291 6.73486 6.74625 6.75877 6.76644 6.86753 6.89152 6.92387 6.93750 6.95121 6.98384 6.99193 7.00416 7.01403 7.03107 7.03967 7.07283 7.11149 7.14953 7.18123 7.23104 7.33483 7.35595 7.43424 7.45281 7.47466 7.64742 8.01172 8.02939 14.32463 14.32710 14.33971 14.36448 14.38182 14.38711 14.40473 14.41524 14.42364 14.43108 14.44494 14.45408 14.46378 14.47226 14.57965 14.63981 14.65367 14.66359 14.68285 14.79677 14.92437 15.03225 15.04216 15.07129 15.07663 16.01283 19.34287 19.34512 19.36623 19.37001 19.38117 19.39462 19.40275 19.41048 19.45140 19.46557 19.51913 19.57851 19.58731 19.62087 19.64329 49.96900 49.98244 49.99375 50.04054 50.10263 66.98038 67.07603 67.07994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.461439 -0.725597 0.369510 -0.595920 0.349507 0.361329 0.237907 -1.029499 0.685780 -0.603018 0.244108 0.352585 -0.542589 0.230055 0.307485 1.330845 -0.444033 -0.507420 -0.482474 -0.00000 0.6018 2.4698 1.1207 2.7781 -47.8357 -41.5018 -58.2585 8.9934 0.4396 -5.8236 1.3630 7.6969 -9.0599 8.9934 0.4396 -5.8236 38.7569 19.1544 -12.5769 -18.3425 10.0954 6.0003 -6.4846 0.9094 -3.1861 17.0154 -1023.2412 -370.0161 -392.9764 104.8288 -38.7731 23.8309 -63.0587 -4.4307 -15.8298 -177.3933 -271.2703 -127.5889 -17.0368 13.9427 12.4654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-200 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1073804 RMSD=2.845e-09 Dipole=0.7484912,0.7964803,-0.001363 Quadrupole=3.585863,-2.6578101,-0.928053,2.7131134,-6.7303124,-6.3311015 PG=C01 [X(B1F3H10O5)] 0 1.7297800984 -0.1507092397 0.620170337 0 -0.5126015058 1.7694022876 1.4992459686 0 -1.3583108847 1.3550574474 1.7765200807 0 -2.6483484476 0.1060883996 1.7814843469 0 -2.3277764824 -0.5354740509 1.1268270061 0 -0.7200476846 2.3096948098 0.7075253352 0 -2.9951814715 -0.4033491505 2.5191840385 0 0.746408215 -0.2045881274 0.6985914201 0 0.2735830316 0.6737839948 1.0614181297 0 -0.9704301 2.6410035134 -1.0293589573 0 -0.7858122437 3.3619070094 -1.6367252332 0 -0.6936882096 1.8171522349 -1.46297011 0 3.2794220249 -0.6676509789 0.0654842593 0 3.8820796242 -0.1458572516 -0.4733540969 0 2.9368132571 -1.3713916939 -0.5057647413 0 0.1102942824 -0.8587475476 -0.5234105984 0 -1.1572815759 -1.2920998737 -0.1379113717 0 0.0100303358 0.104053794 -1.5480560749 0 0.9519682042 -1.8957860692 -0.9051866339