Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF4 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6304,1.5504,1.787;1.3246,.811,1.9175;.9071,2.0362,.8729;2.5878,-.299,.8527;2.5713,.07,-.9759;1.9776,-.5657,-1.4581;-1.5143,.3895,.9902;-.2509,1.0874,1.5807;3.4007,.086,-1.4579;-2.2834,.3922,1.5656;2.3251,-.3644,1.7914;1.7404,-1.1301,1.8153;-1.3022,2.2887,-1.3526;-1.6391,1.763,-.6136;-1.433,1.7205,-2.1151;1.2244,2.4626,-.4204;1.7342,1.7204,-.7993;.3632,2.4982,-.9007;.9378,-1.5731,-2.2494;1.0182,-2.469,-1.9128;.0556,-1.292,-1.9519;-1.3445,-.9415,.3576;-.0735,-1.4495,.6694;-2.3266,-1.8064,.7726;-1.3927,-.7662,-1.0543; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071802/Gau-40942.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071802/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF4/op #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 7H2O-BF3/ CONF4 gas 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 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 -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 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 5 11 6 9 17 19 8 10 22 12 14 15 18 17 18 20 21 25 23 24 25 1.0226 1.0716 1.0167 1.5487 1.3982 1.8656 0.977 0.9946 0.9594 1.8589 1.6498 1.5595 0.9605 1.4834 0.9638 0.9674 0.9599 1.7383 0.9769 0.9868 0.9603 0.9725 1.7831 1.4038 1.3729 1.4236 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 5 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 5 13 6 6 20 7 7 7 23 23 24 21 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 18 19 19 19 22 22 22 22 22 22 25 3 8 8 11 6 9 17 9 17 17 10 22 22 4 12 12 15 18 18 17 18 18 16 16 20 21 21 23 24 25 24 25 25 22 105.1524 106.5649 104.9058 162.2986 110.7356 119.2082 94.9601 106.4492 110.1688 114.9788 114.873 118.0524 110.468 101.6049 102.069 103.8925 103.7466 101.5706 114.1013 104.211 105.2548 107.0981 161.1525 163.4114 110.4112 104.3887 103.7943 109.4892 110.7587 107.9739 110.6456 107.1888 110.679 115.8093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 19 1 1 5 1 19 2 3 6 8 21 2 3 6 8 21 11 16 19 7 25 11 16 19 7 25 17 4 7 5 2 17 4 7 5 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.5207 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 174.032 177.9425 170.8379 168.4367 186.5713 172.3402 178.515 185.6031 185.1174 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 11 11 11 5 5 4 4 9 9 17 17 4 6 9 8 8 8 10 10 10 14 14 15 3 18 3 17 6 20 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 5 11 11 19 19 19 19 19 19 17 17 17 22 22 22 22 22 22 15 18 18 17 17 18 18 25 25 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 6 9 17 2 12 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 18 16 16 5 5 13 13 22 22 21 21 21 113.4205 -22.3692 -137.8116 86.3987 -15.7338 -121.5022 92.3209 -13.4475 20.6451 131.55 -89.3981 21.5067 -74.7539 161.2915 39.0063 -25.9855 79.7191 -41.238 69.5671 90.6725 -158.5225 -144.2645 -33.4595 -17.4235 96.8114 -142.9298 12.4039 134.6887 -103.9797 -122.6372 -0.3525 120.9791 -109.6119 0.0627 -110.8723 2.2122 -109.0027 -15.0829 95.4115 -58.8526 54.0151 120.7517 2.8797 -117.8672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 828.5790628025 25 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= 326 RedAO= T EigKep= 1.78D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 29 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00229 0.00377 0.00423 0.00527 0.00705 0.00839 0.00987 0.01260 0.01353 0.01647 0.01804 0.02120 0.02399 0.02681 0.02992 0.03719 0.04002 0.04217 0.04438 0.05272 0.05496 0.05867 0.06239 0.06303 0.06432 0.07135 0.07447 0.07724 0.07975 0.08201 0.08882 0.09096 0.09842 0.10221 0.10643 0.10977 0.11305 0.11815 0.12854 0.13402 0.14403 0.14505 0.15926 0.16541 0.17859 0.18426 0.20188 0.21134 0.24941 0.33722 0.34743 0.39926 0.42414 0.42998 0.45202 0.48241 0.50001 0.50277 0.51328 0.52442 0.53086 0.54046 0.55044 0.55370 0.55436 0.55634 0.58799 1.18537 -1.54827253e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.94254 1.99024 1.92123 2.91107 2.75639 3.55698 1.84633 1.87577 1.81884 3.54571 3.17838 2.97682 1.81947 2.81215 1.83555 1.84277 1.81905 3.33954 1.84631 1.86270 1.81766 1.84778 3.26895 2.68427 2.60252 2.71090 1.82460 1.85271 1.83767 2.77348 1.79714 2.15516 1.66935 1.86729 1.88440 2.06155 2.02561 2.04287 1.91394 1.83379 1.74592 1.83424 1.82519 1.81081 2.10545 1.84567 1.82851 1.86097 2.80718 2.78849 2.13064 1.95949 1.84689 1.90530 1.92688 1.87253 1.95150 1.86473 1.94011 2.12690 2.97534 3.02545 2.98148 2.96744 3.06281 3.28668 3.01357 3.14626 3.22346 3.07236 2.13208 -0.22104 -2.26676 1.66330 -0.09554 -1.96689 1.79161 -0.07973 0.20148 2.13470 -1.70832 0.22491 -1.26430 2.91083 0.65434 -0.57388 1.25942 -1.19581 0.98943 1.11787 -2.98008 -2.91152 -0.72629 -0.32980 1.51349 -2.65023 0.26370 2.41563 -1.75094 -2.09122 0.06072 2.17733 -2.02578 -0.10711 -2.14024 0.18584 -1.75384 -0.19123 1.76034 -0.95126 1.41442 1.91813 -0.12331 -2.25679 0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00007 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00004 0.00018 -0.00011 -0.00092 0.00005 0.00000 0.00001 0.00015 0.00009 0.00017 -0.00000 0.00005 0.00001 0.00001 -0.00000 -0.00026 0.00000 0.00002 0.00001 0.00003 -0.00029 -0.00015 0.00005 0.00005 -0.00010 -0.00019 -0.00013 0.00052 0.00022 -0.00031 0.00001 -0.00001 -0.00021 0.00028 -0.00060 0.00064 0.00010 0.00003 0.00026 -0.00003 0.00006 -0.00006 0.00031 0.00018 0.00017 0.00006 -0.00033 0.00000 -0.00013 0.00036 -0.00009 -0.00001 -0.00001 -0.00007 0.00006 0.00010 -0.00006 -0.00023 -0.00016 0.00007 -0.00005 -0.00030 -0.00010 0.00007 0.00000 0.00007 -0.00013 -0.00019 0.00041 0.00018 0.00014 -0.00008 -0.00021 -0.00024 -0.00047 -0.00050 -0.00043 -0.00025 -0.00016 0.00002 -0.00075 -0.00073 -0.00092 0.00094 0.00122 -0.00088 -0.00075 -0.00115 -0.00101 -0.00090 -0.00077 -0.00084 -0.00064 -0.00063 -0.00048 -0.00042 -0.00054 -0.00032 -0.00026 -0.00038 -0.00015 -0.00038 -0.00059 0.00125 0.00095 0.00008 0.00038 0.00078 0.00090 -0.00050 -0.00049 -0.00060 0.00000 0.00006 -0.00001 0.00003 -0.00010 -0.00044 0.00001 0.00000 0.00000 0.00033 0.00009 0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00014 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00006 -0.00003 0.00000 -0.00003 -0.00002 0.00021 -0.00014 -0.00012 0.00002 -0.00003 0.00009 0.00017 -0.00011 0.00011 0.00004 -0.00012 -0.00019 -0.00008 0.00010 -0.00011 0.00008 0.00004 -0.00001 -0.00005 -0.00005 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00009 0.00019 -0.00016 -0.00031 -0.00003 0.00024 0.00008 0.00005 0.00028 -0.00007 0.00011 0.00026 0.00020 0.00025 0.00018 0.00004 0.00020 0.00003 0.00019 -0.00013 -0.00018 -0.00008 -0.00013 -0.00049 -0.00025 -0.00042 0.00025 -0.00002 0.00030 0.00016 -0.00002 -0.00016 0.00038 0.00023 0.00021 0.00009 0.00024 0.00012 0.00011 0.00013 0.00012 0.00011 0.00013 0.00002 -0.00028 -0.00036 -0.00001 0.00001 0.00018 0.00020 -0.00034 -0.00032 -0.00019 -0.00018 -0.00017 -0.00003 0.00012 -0.00005 0.00021 -0.00021 -0.00136 0.00006 0.00001 0.00002 0.00048 0.00017 0.00023 -0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00012 -0.00001 0.00000 0.00002 0.00004 -0.00030 -0.00017 0.00011 0.00002 -0.00010 -0.00022 -0.00015 0.00072 0.00008 -0.00043 0.00003 -0.00004 -0.00012 0.00045 -0.00071 0.00075 0.00014 -0.00009 0.00007 -0.00011 0.00016 -0.00017 0.00038 0.00022 0.00016 0.00001 -0.00037 0.00004 -0.00014 0.00039 -0.00010 -0.00002 -0.00000 -0.00008 0.00005 0.00009 -0.00005 -0.00031 0.00002 -0.00009 -0.00037 -0.00033 0.00015 0.00016 0.00005 0.00035 -0.00020 -0.00008 0.00068 0.00039 0.00039 0.00010 -0.00017 -0.00004 -0.00044 -0.00031 -0.00056 -0.00043 -0.00024 -0.00011 -0.00124 -0.00098 -0.00135 0.00119 0.00120 -0.00058 -0.00059 -0.00117 -0.00117 -0.00052 -0.00053 -0.00063 -0.00055 -0.00039 -0.00036 -0.00031 -0.00041 -0.00020 -0.00015 -0.00025 -0.00013 -0.00066 -0.00095 0.00124 0.00096 0.00026 0.00058 0.00044 0.00058 -0.00069 -0.00067 -0.00077 1.94251 1.99036 1.92118 2.91127 2.75618 3.55562 1.84638 1.87578 1.81886 3.54619 3.17855 2.97706 1.81947 2.81218 1.83556 1.84280 1.81904 3.33942 1.84630 1.86270 1.81768 1.84782 3.26864 2.68410 2.60263 2.71093 1.82450 1.85249 1.83752 2.77420 1.79722 2.15473 1.66938 1.86725 1.88428 2.06201 2.02490 2.04362 1.91409 1.83370 1.74599 1.83413 1.82535 1.81065 2.10583 1.84589 1.82867 1.86097 2.80681 2.78853 2.13050 1.95989 1.84679 1.90528 1.92687 1.87245 1.95156 1.86483 1.94006 2.12658 2.97536 3.02536 2.98112 2.96711 3.06296 3.28683 3.01361 3.14661 3.22326 3.07228 2.13276 -0.22065 -2.26637 1.66340 -0.09572 -1.96693 1.79117 -0.08004 0.20092 2.13427 -1.70856 0.22480 -1.26555 2.90985 0.65300 -0.57269 1.26061 -1.19639 0.98884 1.11670 -2.98125 -2.91205 -0.72682 -0.33043 1.51294 -2.65062 0.26334 2.41533 -1.75135 -2.09141 0.06058 2.17708 -2.02591 -0.10776 -2.14119 0.18707 -1.75288 -0.19097 1.76092 -0.95082 1.41500 1.91744 -0.12398 -2.25756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.001523 0.000433 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.293546e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 5 11 6 9 17 19 8 10 22 12 14 15 18 17 18 20 21 25 23 24 25 1.0279 1.0532 1.0167 1.5405 1.4586 1.8823 0.977 0.9926 0.9625 1.8763 1.6819 1.5753 0.9628 1.4881 0.9713 0.9752 0.9626 1.7672 0.977 0.9857 0.9619 0.9778 1.7299 1.4205 1.3772 1.4345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 5 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 5 13 6 6 20 7 7 7 23 23 24 21 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 18 19 19 19 22 22 22 22 22 22 25 3 8 8 11 6 9 17 9 17 17 10 22 22 4 12 12 15 18 18 17 18 18 16 16 20 21 21 23 24 25 24 25 25 22 104.5418 106.1524 105.2906 158.9088 102.9686 123.4814 95.6466 106.9878 107.9682 118.1183 116.0588 117.0481 109.6609 105.0685 100.0339 105.0941 104.5759 103.752 120.6333 105.749 104.7659 106.6255 160.8396 159.7686 122.0769 112.2708 105.8189 109.1655 110.4019 107.2882 111.8128 106.8414 111.1598 121.8622 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 19 1 1 5 1 2 3 6 8 21 2 3 6 8 11 16 19 7 25 11 16 19 7 17 4 7 5 2 17 4 7 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.4742 -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 = 0.0 173.3455 170.8265 170.0216 175.4861 188.3128 172.6646 180.2676 184.6905 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 11 11 11 5 5 4 4 9 9 17 17 4 6 9 8 8 8 10 10 10 14 14 15 3 18 3 17 6 20 7 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 19 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 5 11 11 19 19 19 19 19 19 17 17 17 22 22 22 22 22 22 15 18 18 17 17 18 18 25 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 6 9 17 2 12 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 18 16 16 5 5 13 13 22 22 21 21 122.1592 -12.6646 -129.8759 95.3003 -5.4743 -112.6943 102.6518 -4.5682 11.5439 122.3095 -97.8795 12.8862 -72.4391 166.7784 37.4912 -32.881 72.1592 -68.5148 56.69 64.0492 -170.746 -166.818 -41.6131 -18.8963 86.7167 -151.8473 15.1087 138.4057 -100.3215 -119.8179 3.4791 124.7519 -116.0688 -6.1367 -122.6265 10.6477 -100.4877 -10.9567 100.8603 -54.5031 81.0406 109.9006 -7.0649 -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|-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) -0.0272974311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6304,1.5504,1.787;1.3246,.811,1.9175;.9071,2.0363,.8729;2.5878,-.299,.8527;2.5713,.07,-.9759;1.9776,-.5657,-1.4581;-1.5143,.3894,.9902;-.2509,1.0873,1.5807;3.4007,.086,-1.4579;-2.2834,.3922,1.5656;2.3251,-.3644,1.7914;1.7404,-1.1301,1.8153;-1.3022,2.2887,-1.3526;-1.6391,1.763,-.6136;-1.433,1.7205,-2.1151;1.2244,2.4626,-.4204;1.7342,1.7204,-.7993;.3632,2.4982,-.9007;.9378,-1.5731,-2.2494;1.0182,-2.469,-1.9128;.0556,-1.292,-1.9519;-1.3445,-.9415,.3576;-.0735,-1.4495,.6694;-2.3266,-1.8064,.7726;-1.3927,-.7662,-1.0543; 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0.000000 1.027949 0.000000 1.053192 1.646073 0.000000 2.909448 2.027366 2.926282 0.000000 3.776438 3.286214 3.247098 1.882272 0.000000 4.136540 3.676305 3.673455 2.316639 0.992615 0.000000 2.580793 3.014742 2.944317 4.269317 4.810331 4.609902 0.000000 1.016673 1.634557 1.645473 3.333533 4.118964 4.245513 1.575266 0.000000 4.624932 4.112406 4.044213 2.543268 0.962491 1.571603 5.768271 5.044060 0.000000 3.174311 3.693461 3.655507 5.122736 5.763193 5.569380 0.962822 2.177394 6.721833 0.000000 2.553566 1.540470 2.920654 0.977034 2.815889 3.154997 3.946854 2.944017 3.517397 4.694620 0.000000 2.853183 1.959064 3.311773 1.546718 3.141043 3.177079 3.539535 2.905145 3.916492 4.264912 0.971329 0.000000 3.701286 4.308629 3.124802 5.028624 4.461155 4.260903 2.865875 3.241686 5.217686 3.437378 5.239046 5.138261 0.000000 3.245218 3.842434 2.937000 4.749397 4.530303 4.290970 1.919487 2.574669 5.388578 2.484256 4.800876 4.584706 0.975154 0.000000 4.460530 4.937884 3.893327 5.369514 4.604357 4.219578 3.340920 3.949207 5.304651 3.920457 5.664996 5.465219 0.962598 1.532965 0.000000 2.502779 2.885626 1.458617 3.373661 2.817517 3.256271 3.778688 2.891083 3.447368 4.566390 3.755565 4.158942 2.713585 2.986731 3.351930 0.000000 2.880665 2.926685 1.963609 2.785401 1.876307 2.378004 4.106395 3.277790 2.479750 4.990813 3.382240 3.793478 3.164153 3.415002 3.585625 0.977026 0.000000 2.892109 3.398816 1.957560 3.950894 3.266883 3.433916 3.429113 2.948584 3.943446 4.187487 4.304676 4.515360 1.767208 2.212076 2.404827 0.985696 1.573932 0.000000 4.939073 4.573755 4.613682 3.508024 2.666540 1.681928 4.484390 4.697142 3.165608 5.371350 4.097890 3.712750 4.236400 4.160763 3.883158 4.294000 3.612607 4.107773 0.000000 5.620949 5.146953 5.408389 3.916190 3.300693 2.339302 5.064927 5.352376 3.685606 5.902390 4.448367 3.950696 5.114206 4.958268 4.720010 5.198874 4.489200 5.049699 0.961863 0.000000 4.532161 4.285386 4.305565 3.641282 3.123091 2.243108 3.658196 4.113170 3.810634 4.500747 4.039566 3.526765 3.655230 3.428731 3.308645 4.161894 3.669134 3.839964 0.977804 1.547269 0.000000 3.488409 3.511608 3.828559 4.128871 4.660528 4.208960 1.488124 2.613036 5.591422 2.026247 3.869134 3.164663 3.548651 2.685461 3.663745 4.495314 4.514760 4.153838 3.662535 4.024040 2.769517 0.000000 3.272494 2.882426 3.739078 3.112590 4.043263 3.676848 2.370679 2.695738 4.935727 3.003870 2.752017 1.895038 4.403920 3.649309 4.577288 4.532532 4.346174 4.479991 3.403377 3.615101 2.766900 1.420452 0.000000 4.620697 4.667996 5.084122 5.351571 5.987476 5.475668 2.353731 3.681033 6.901733 2.325051 4.980073 4.178338 4.555189 3.652167 4.582726 5.819787 5.885614 5.420109 4.699708 4.876967 3.780428 1.377192 2.316921 0.000000 4.135208 4.170392 4.115978 4.335481 4.272051 3.615186 2.353989 3.384392 5.122672 3.020677 4.397656 3.772527 2.994102 2.408154 2.759648 4.305950 4.192251 3.786367 2.704300 3.156221 1.729852 1.434547 2.292674 2.319674 0.000000 BF3H14O7 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 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.794,1.4597,-1.6929;-1.0568,.5141,-1.9985;-1.4115,1.65,-.8612;-1.9919,-1.1722,-1.3723;-2.7084,-1.0627,.3648;-2.015,-1.5055,.9201;1.4686,1.1661,-.4866;.1473,1.3838,-1.3163;-3.5555,-1.4452,.6149;2.2434,1.6503,-.7905;-1.4067,-.9803,-2.1308;-.5511,-1.3758,-1.8966;.0835,2.0849,1.8481;.7132,1.7978,1.1611;.3201,1.568,2.6249;-2.1691,1.7027,.3841;-2.4905,.7929,.5377;-1.4956,1.8852,1.0803;-.6685,-2.083,1.7463;-.397,-3.0045,1.6995;.1349,-1.5584,1.558;1.847,-.2385,-.173;1.0977,-1.1187,-.9984;3.2032,-.4174,-.3328;1.4466,-.4959,1.1802; 0.7774593 0.5520594 0.5308315 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.48D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -9.46512377e-01 -5.21065027e-01 3.60554886e-01 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000721337 0.001195425 0.001445807 -0.000925506 0.001271344 0.000052674 -0.000688824 -0.001294328 0.002361735 0.000483071 -0.000438334 -0.002229607 -0.000423806 0.003195221 0.003746757 -0.000350512 -0.001280556 -0.001527380 0.000531773 0.004800763 -0.000536775 -0.000321741 -0.000860453 -0.000587588 0.003016650 -0.000023054 -0.002001918 -0.001742275 -0.001078199 0.000646434 0.002044562 0.001418102 0.001383470 -0.002592591 -0.003430215 -0.000733901 0.001920236 0.003067364 0.000534334 -0.001393122 -0.004440547 0.003864614 -0.001382656 -0.002178340 -0.003174564 0.000894170 0.002111742 -0.000866954 0.000815756 -0.001302967 -0.001027790 -0.000026640 0.000501868 -0.001153223 0.001890899 0.001509767 -0.001150552 0.000313768 -0.003425881 0.000286239 -0.003870249 0.000607764 0.001481730 -0.003251139 0.001217433 0.001837115 0.010823116 -0.000981487 0.002771028 -0.007235095 -0.003020723 0.002543441 0.000748820 0.002858292 -0.007965126 0.010823116 0.002616644 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032224781298 -860.032226373145 -0.000001591846 -860.032226360786 0.000000012358 -860.032226399626 -0.000000038840 -860.032226399786 -0.000000000161 -860.032226399827 -0.000000000041 -860.032226399865 -0.000000000038 -860.032226400 7 8.574111258387e+02 -3.689469290935e+03 1.147256559225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT12067.900S Mon Apr 24 23:38:42 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.646573 0.437720 0.430381 0.346526 -0.790954 0.454038 -1.000671 0.489310 0.301623 0.325016 -0.535116 0.273221 -0.566016 0.322799 0.272193 -0.656453 0.366776 0.412652 -0.566477 0.257661 0.301433 1.104362 -0.504958 -0.339961 -0.488532 -0.00000 -24.65233 -24.64815 -24.63613 -19.19471 -19.16636 -19.15549 -19.15377 -19.14955 -19.14922 -19.14314 -6.86344 -1.20292 -1.16079 -1.15721 -1.10316 -1.05942 -1.04588 -1.04251 -1.03686 -1.03431 -1.02365 -0.59903 -0.59165 -0.58941 -0.58293 -0.56855 -0.56583 -0.56145 -0.55217 -0.52988 -0.50770 -0.50218 -0.46782 -0.46156 -0.43853 -0.43676 -0.42848 -0.42755 -0.41898 -0.40858 -0.40239 -0.39367 -0.39021 -0.37178 -0.36708 -0.36478 -0.35236 -0.35042 -0.34954 -0.34598 -0.33503 -0.02512 -0.00083 0.01737 0.02303 0.04168 0.05690 0.07207 0.07602 0.09340 0.09809 0.10525 0.10770 0.11698 0.12348 0.13528 0.13991 0.14561 0.14818 0.15686 0.16472 0.17150 0.18422 0.19131 0.19378 0.20203 0.20356 0.20958 0.21837 0.22207 0.22610 0.23098 0.23293 0.23878 0.24846 0.25047 0.25671 0.26378 0.26624 0.27637 0.27966 0.28108 0.29159 0.30269 0.30411 0.31802 0.32113 0.32854 0.33856 0.35444 0.35954 0.36549 0.37551 0.38187 0.40217 0.42133 0.43081 0.45031 0.45707 0.47853 0.49055 0.49248 0.49530 0.50173 0.51357 0.51989 0.53471 0.54355 0.55076 0.55359 0.56268 0.57758 0.58745 0.60087 0.60562 0.61263 0.62824 0.63229 0.65449 0.66744 0.78957 0.91449 0.92461 0.93239 0.93930 0.94766 0.94893 0.96639 0.98472 0.99162 1.00208 1.00810 1.02045 1.02869 1.03742 1.04206 1.04574 1.06438 1.08132 1.09794 1.10928 1.12231 1.13352 1.15786 1.19089 1.22326 1.24677 1.25649 1.26567 1.28357 1.28935 1.29961 1.31941 1.32805 1.34581 1.35586 1.36712 1.37984 1.38667 1.40241 1.41362 1.41746 1.42225 1.42850 1.43685 1.45153 1.46202 1.48168 1.48495 1.50168 1.51484 1.53223 1.53528 1.54609 1.55853 1.57730 1.58404 1.61558 1.62257 1.64691 1.65820 1.66534 1.68938 1.72285 1.74350 1.76452 1.77140 1.79205 1.81781 1.83574 1.96602 2.00613 2.01444 2.02921 2.04258 2.05608 2.12040 2.12655 2.15659 2.18522 2.19681 2.20784 2.23622 2.26977 2.27874 2.30430 2.35525 2.38170 2.40640 2.44071 2.44805 2.48702 2.50561 2.53068 2.63676 2.65657 2.66764 2.67029 2.68607 2.70519 2.76150 2.78187 2.81345 2.82559 2.90530 3.05253 3.07052 3.08987 3.10314 3.11113 3.11711 3.11883 3.12880 3.13586 3.14488 3.16157 3.16689 3.19925 3.27205 3.27579 3.28332 3.29870 3.30688 3.31493 3.33266 3.47874 3.49884 3.64077 3.66679 3.68369 3.70994 3.72671 3.78420 3.79870 3.80576 3.82241 3.83110 3.84478 3.85807 3.85887 3.87328 3.87996 3.88460 3.88810 3.90708 3.91340 3.92455 3.96620 3.99362 4.09230 4.23476 4.24096 4.35813 4.65094 4.67117 4.95198 4.95409 4.96876 4.98911 5.01006 5.06445 5.19353 5.28706 5.33594 5.36546 5.39286 5.40873 5.44706 5.54345 5.62395 5.63039 5.64850 5.66328 5.67261 5.69354 5.72474 6.31706 6.34472 6.36072 6.40218 6.41443 6.45776 6.49782 6.61912 6.67031 14.54999 49.86149 49.86772 49.87960 49.90157 49.90830 49.93624 49.94820 66.83069 66.84434 66.86054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.644968 0.435316 0.441689 0.350479 -0.764456 0.429004 -1.028970 0.501405 0.313097 0.330303 -0.559926 0.291609 -0.610933 0.366107 0.275121 -0.646687 0.360569 0.384830 -0.636711 0.280964 0.325851 1.121152 -0.499013 -0.334360 -0.481472 -0.00000 -1.24110370e+00 -6.21547598e-01 5.74931366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1546 -1.5798 1.4613 3.8187 -70.0640 -64.1406 -70.4181 13.4524 -3.7573 -6.3793 -1.8564 4.0670 -2.2106 13.4524 -3.7573 -6.3793 -56.7894 -55.6546 22.6174 9.9042 -9.2294 9.7038 13.5929 3.1205 5.1037 0.7256 -1254.6984 -755.2872 -738.0737 148.7899 -36.8250 49.2143 -85.1328 -20.9528 12.7219 -332.1304 -345.8627 -269.4837 -34.8616 -14.4836 -4.9785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0322264 2.484E-9 2.015E-5 3.7309213,-5.6599877,1.9290664,-6.9412411,-6.4605154,4.7377374 C01 [X(B1F3H14O7)] 1.1966543 -0.0130001 -0.9083256 -0.000011882 0.000000513 0.000030578 -0.000006142 -0.000012515 -0.000005150 -0.000001645 0.000009504 -0.000037498 -0.000003387 0.000004768 -0.000040196 -0.000016195 0.000013221 0.000026359 0.000013013 -0.000003787 -0.000006963 0.000014744 -0.000034997 -0.000018003 -0.000012756 0.000013355 0.000012151 0.000018198 -0.000017327 0.000001621 0.000010899 0.000019333 0.000014825 0.000039442 0.000007904 0.000025982 -0.000023794 -0.000001672 -0.000004258 -0.000032513 -0.000000120 -0.000033602 0.000009284 -0.000001177 0.000021654 0.000002571 0.000008079 -0.000009780 -0.000009893 0.000016468 -0.000010566 -0.000010546 0.000016773 0.000011537 0.000021570 -0.000022118 0.000025821 0.000015728 0.000016677 -0.000007806 -0.000005724 -0.000015331 0.000002778 -0.000009462 -0.000007322 0.000010225 0.000072528 0.000014473 -0.000029669 -0.000007607 0.000012160 0.000002510 -0.000059011 -0.000033528 0.000016385 -0.000007416 -0.000003334 0.000001062 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6367,1.5356,1.784;1.3,.7535,1.8561;.9097,2.0327,.8965;2.6063,-.3479,.765;2.7712,.1968,-1.0291;2.1771,-.4367,-1.5098;-1.5784,.4623,1.0081;-.2706,1.1199,1.5902;3.608,.2132,-1.5043;-2.375,.5629,1.5395;2.2017,-.4774,1.6449;1.5254,-1.1622,1.5139;-1.2666,2.0672,-1.3456;-1.5507,1.49,-.6128;-1.4802,1.5706,-2.1421;1.2555,2.4982,-.4419;1.8428,1.8136,-.8173;.4114,2.4546,-.949;.9816,-1.4324,-2.1488;1.0935,-2.3852,-2.2178;.1155,-1.2963,-1.7159;-1.4726,-.9413,.525;-.2687,-1.5138,1.0155;-2.5783,-1.6663,.9105;-1.3577,-.8927,-.9041; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF4 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6367,1.5356,1.784;1.3,.7535,1.8561;.9097,2.0327,.8965;2.6063,-.3479,.765;2.7712,.1968,-1.0291;2.1771,-.4367,-1.5098;-1.5784,.4623,1.0081;-.2706,1.1199,1.5902;3.608,.2132,-1.5043;-2.375,.5629,1.5395;2.2018,-.4774,1.6449;1.5254,-1.1622,1.5139;-1.2666,2.0672,-1.3456;-1.5507,1.49,-.6128;-1.4802,1.5706,-2.1421;1.2555,2.4982,-.4419;1.8428,1.8136,-.8173;.4114,2.4546,-.949;.9816,-1.4324,-2.1488;1.0935,-2.3852,-2.2178;.1155,-1.2963,-1.7159;-1.4726,-.9413,.525;-.2687,-1.5138,1.0155;-2.5783,-1.6663,.9105;-1.3577,-.8927,-.9041; Optimization 7H2O-BF3/ CONF4 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 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 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 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/7H2O/7H2O-BF3/gas/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 5 11 6 9 17 19 8 10 22 12 14 15 18 17 18 20 21 25 23 24 25 1.0279 1.0532 1.0167 1.5405 1.4586 1.8823 0.977 0.9926 0.9625 1.8763 1.6819 1.5753 0.9628 1.4881 0.9713 0.9752 0.9626 1.7672 0.977 0.9857 0.9619 0.9778 1.7299 1.4205 1.3772 1.4345 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 5 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 5 13 6 6 20 7 7 7 23 23 24 21 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 18 19 19 19 22 22 22 22 22 22 25 3 8 8 11 6 9 17 9 17 17 10 22 22 4 12 12 15 18 18 17 18 18 16 16 20 21 21 23 24 25 24 25 25 22 104.5418 106.1524 105.2906 158.9088 102.9686 123.4814 95.6466 106.9878 107.9682 118.1183 116.0588 117.0481 109.6609 105.0685 100.0339 105.0941 104.5759 103.752 120.6333 105.749 104.7659 106.6255 160.8396 159.7686 122.0769 112.2708 105.8189 109.1655 110.4019 107.2882 111.8128 106.8414 111.1598 121.8622 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 19 1 1 5 1 19 2 3 6 8 21 2 3 6 8 21 11 16 19 7 25 11 16 19 7 25 17 4 7 5 2 17 4 7 5 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.4742 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 173.3455 170.8265 170.0216 175.4861 188.3128 172.6646 180.2676 184.6905 176.0335 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 11 11 11 5 5 4 4 9 9 17 17 4 6 9 8 8 8 10 10 10 14 14 15 3 18 3 17 6 20 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 5 11 11 19 19 19 19 19 19 17 17 17 22 22 22 22 22 22 15 18 18 17 17 18 18 25 25 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 6 9 17 2 12 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 18 16 16 5 5 13 13 22 22 21 21 21 122.1592 -12.6646 -129.8759 95.3003 -5.4743 -112.6943 102.6518 -4.5682 11.5439 122.3095 -97.8795 12.8862 -72.4391 166.7784 37.4912 -32.881 72.1592 -68.5148 56.69 64.0492 -170.746 -166.818 -41.6131 -18.8963 86.7167 -151.8473 15.1087 138.4057 -100.3215 -119.8179 3.4791 124.7519 -116.0688 -6.1367 -122.6265 10.6477 -100.4877 -10.9567 100.8603 -54.5031 81.0406 109.9006 -7.0649 -129.3046 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|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. 0.00021 0.00042 0.00060 0.00076 0.00158 0.00326 0.00360 0.00411 0.00463 0.00525 0.00584 0.00742 0.00857 0.00978 0.01030 0.01182 0.01275 0.01343 0.01460 0.01585 0.01660 0.01870 0.01917 0.02076 0.02378 0.02440 0.02506 0.02634 0.02789 0.03128 0.03400 0.03476 0.03811 0.04147 0.04351 0.05313 0.05869 0.05920 0.06123 0.06172 0.06904 0.07840 0.08431 0.09336 0.10913 0.11714 0.13369 0.15339 0.16513 0.20779 0.23889 0.26909 0.28269 0.29340 0.33755 0.38195 0.39928 0.43817 0.45818 0.46183 0.47408 0.47898 0.48248 0.50107 0.53580 0.53857 0.53917 0.54117 0.69347 Angle between quadratic step and forces= 75.49 degrees. 1 2 3 0.00106691 0.00000277 0.00000000 0.00000423 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.94254 1.99024 1.92123 2.91107 2.75639 3.55698 1.84633 1.87577 1.81884 3.54571 3.17838 2.97682 1.81947 2.81215 1.83555 1.84277 1.81905 3.33954 1.84631 1.86270 1.81766 1.84778 3.26895 2.68427 2.60252 2.71090 1.82460 1.85271 1.83767 2.77348 1.79714 2.15516 1.66935 1.86729 1.88440 2.06155 2.02561 2.04287 1.91394 1.83379 1.74592 1.83424 1.82519 1.81081 2.10545 1.84567 1.82851 1.86097 2.80718 2.78849 2.13064 1.95949 1.84689 1.90530 1.92688 1.87253 1.95150 1.86473 1.94011 2.12690 2.97534 3.02545 2.98148 2.96744 3.06281 3.28668 3.01357 3.14626 3.22346 3.07236 2.13208 -0.22104 -2.26676 1.66330 -0.09554 -1.96689 1.79161 -0.07973 0.20148 2.13470 -1.70832 0.22491 -1.26430 2.91083 0.65434 -0.57388 1.25942 -1.19581 0.98943 1.11787 -2.98008 -2.91152 -0.72629 -0.32980 1.51349 -2.65023 0.26370 2.41563 -1.75094 -2.09122 0.06072 2.17733 -2.02578 -0.10711 -2.14024 0.18584 -1.75384 -0.19123 1.76034 -0.95126 1.41442 1.91813 -0.12331 -2.25679 0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00007 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00004 0.00007 -0.00032 0.00030 -0.00328 0.00017 -0.00001 0.00003 0.00232 0.00038 -0.00040 0.00001 0.00003 0.00006 0.00002 -0.00001 0.00042 -0.00012 -0.00005 0.00003 0.00003 -0.00009 -0.00012 0.00023 -0.00008 0.00001 -0.00024 -0.00021 0.00203 0.00012 -0.00231 0.00018 -0.00004 0.00016 0.00191 -0.00117 0.00087 0.00018 -0.00054 -0.00024 -0.00011 0.00028 -0.00062 0.00042 0.00010 -0.00002 -0.00004 -0.00114 0.00066 0.00053 0.00012 -0.00011 -0.00002 -0.00008 -0.00006 0.00005 0.00015 -0.00003 0.00025 0.00016 0.00000 -0.00073 -0.00032 0.00037 0.00011 0.00005 0.00006 -0.00022 0.00004 0.00071 0.00076 0.00052 0.00057 -0.00097 -0.00069 -0.00125 -0.00097 -0.00113 -0.00114 -0.00081 -0.00082 -0.00309 -0.00160 -0.00285 0.00303 0.00255 -0.00176 -0.00144 -0.00454 -0.00422 -0.00187 -0.00155 -0.00169 -0.00147 -0.00004 -0.00015 -0.00016 -0.00028 0.00055 0.00054 0.00042 0.00033 -0.00297 -0.00309 0.00283 0.00282 0.00243 0.00252 0.00130 0.00217 -0.00128 -0.00130 -0.00143 0.00016 -0.00003 0.00007 -0.00032 0.00030 -0.00328 0.00017 -0.00001 0.00003 0.00232 0.00038 -0.00040 0.00001 0.00003 0.00006 0.00002 -0.00001 0.00042 -0.00012 -0.00005 0.00003 0.00003 -0.00009 -0.00012 0.00023 -0.00008 0.00001 -0.00024 -0.00021 0.00203 0.00012 -0.00231 0.00018 -0.00004 0.00016 0.00191 -0.00117 0.00087 0.00018 -0.00054 -0.00024 -0.00011 0.00028 -0.00062 0.00042 0.00010 -0.00002 -0.00004 -0.00114 0.00066 0.00053 0.00012 -0.00011 -0.00002 -0.00008 -0.00006 0.00005 0.00015 -0.00003 0.00025 0.00015 0.00000 -0.00073 -0.00032 0.00037 0.00011 0.00005 0.00006 -0.00022 0.00004 0.00071 0.00076 0.00052 0.00057 -0.00097 -0.00069 -0.00125 -0.00097 -0.00113 -0.00114 -0.00081 -0.00082 -0.00309 -0.00160 -0.00285 0.00303 0.00255 -0.00176 -0.00144 -0.00454 -0.00422 -0.00187 -0.00155 -0.00169 -0.00147 -0.00004 -0.00015 -0.00016 -0.00028 0.00055 0.00054 0.00042 0.00033 -0.00297 -0.00309 0.00283 0.00282 0.00243 0.00252 0.00130 0.00217 -0.00128 -0.00130 -0.00143 1.94271 1.99021 1.92130 2.91074 2.75668 3.55369 1.84650 1.87576 1.81888 3.54802 3.17877 2.97642 1.81948 2.81218 1.83560 1.84280 1.81903 3.33996 1.84619 1.86264 1.81768 1.84781 3.26886 2.68415 2.60274 2.71082 1.82461 1.85247 1.83745 2.77551 1.79726 2.15284 1.66953 1.86724 1.88456 2.06347 2.02444 2.04374 1.91412 1.83325 1.74568 1.83413 1.82548 1.81020 2.10587 1.84577 1.82849 1.86093 2.80604 2.78915 2.13118 1.95962 1.84678 1.90528 1.92679 1.87248 1.95155 1.86488 1.94007 2.12714 2.97549 3.02545 2.98076 2.96712 3.06318 3.28679 3.01362 3.14632 3.22324 3.07240 2.13279 -0.22028 -2.26624 1.66387 -0.09652 -1.96758 1.79036 -0.08070 0.20035 2.13357 -1.70913 0.22408 -1.26739 2.90923 0.65150 -0.57085 1.26196 -1.19757 0.98798 1.11333 -2.98430 -2.91339 -0.72783 -0.33149 1.51202 -2.65028 0.26355 2.41548 -1.75122 -2.09067 0.06126 2.17775 -2.02545 -0.11007 -2.14333 0.18867 -1.75102 -0.18880 1.76286 -0.94995 1.41660 1.91685 -0.12460 -2.25823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.005264 0.001068 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.382280e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 824.7964637384 25 25 25 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) -0.0270842664 0.000000 1.027949 0.000000 1.053192 1.646073 0.000000 2.909448 2.027366 2.926282 0.000000 3.776438 3.286214 3.247098 1.882272 0.000000 4.136540 3.676305 3.673455 2.316639 0.992615 0.000000 2.580793 3.014742 2.944317 4.269317 4.810331 4.609902 0.000000 1.016673 1.634557 1.645473 3.333533 4.118964 4.245513 1.575266 0.000000 4.624932 4.112406 4.044213 2.543268 0.962491 1.571603 5.768271 5.044060 0.000000 3.174311 3.693461 3.655507 5.122736 5.763193 5.569380 0.962822 2.177394 6.721833 0.000000 2.553566 1.540470 2.920654 0.977034 2.815889 3.154997 3.946854 2.944017 3.517397 4.694620 0.000000 2.853183 1.959064 3.311773 1.546718 3.141043 3.177079 3.539535 2.905145 3.916492 4.264912 0.971329 0.000000 3.701286 4.308629 3.124802 5.028624 4.461155 4.260903 2.865875 3.241686 5.217686 3.437378 5.239046 5.138261 0.000000 3.245218 3.842434 2.937000 4.749397 4.530303 4.290970 1.919487 2.574669 5.388578 2.484256 4.800876 4.584706 0.975154 0.000000 4.460530 4.937884 3.893327 5.369514 4.604357 4.219578 3.340920 3.949207 5.304651 3.920457 5.664996 5.465219 0.962598 1.532965 0.000000 2.502779 2.885626 1.458617 3.373661 2.817517 3.256271 3.778688 2.891083 3.447368 4.566390 3.755565 4.158942 2.713585 2.986731 3.351930 0.000000 2.880665 2.926685 1.963609 2.785401 1.876307 2.378004 4.106395 3.277790 2.479750 4.990813 3.382240 3.793478 3.164153 3.415002 3.585625 0.977026 0.000000 2.892109 3.398816 1.957560 3.950894 3.266883 3.433916 3.429113 2.948584 3.943446 4.187487 4.304676 4.515360 1.767208 2.212076 2.404827 0.985696 1.573932 0.000000 4.939073 4.573755 4.613682 3.508024 2.666540 1.681928 4.484390 4.697142 3.165608 5.371350 4.097890 3.712750 4.236400 4.160763 3.883158 4.294000 3.612607 4.107773 0.000000 5.620949 5.146953 5.408389 3.916190 3.300693 2.339302 5.064927 5.352376 3.685606 5.902390 4.448367 3.950696 5.114206 4.958268 4.720010 5.198874 4.489200 5.049699 0.961863 0.000000 4.532161 4.285386 4.305565 3.641282 3.123091 2.243108 3.658196 4.113170 3.810634 4.500747 4.039566 3.526765 3.655230 3.428731 3.308645 4.161894 3.669134 3.839964 0.977804 1.547269 0.000000 3.488409 3.511608 3.828559 4.128871 4.660528 4.208960 1.488124 2.613036 5.591422 2.026247 3.869134 3.164663 3.548651 2.685461 3.663745 4.495314 4.514760 4.153838 3.662535 4.024040 2.769517 0.000000 3.272494 2.882426 3.739078 3.112590 4.043263 3.676848 2.370679 2.695738 4.935727 3.003870 2.752017 1.895038 4.403920 3.649309 4.577288 4.532532 4.346174 4.479991 3.403377 3.615101 2.766900 1.420452 0.000000 4.620697 4.667996 5.084122 5.351571 5.987476 5.475668 2.353731 3.681033 6.901733 2.325051 4.980073 4.178338 4.555189 3.652167 4.582726 5.819787 5.885614 5.420109 4.699708 4.876967 3.780428 1.377192 2.316921 0.000000 4.135208 4.170392 4.115978 4.335481 4.272051 3.615186 2.353989 3.384392 5.122672 3.020677 4.397656 3.772527 2.994102 2.408154 2.759648 4.305950 4.192251 3.786367 2.704300 3.156221 1.729852 1.434547 2.292674 2.319674 0.000000 BF3H14O7 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 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.794,1.4597,-1.6929;-1.0568,.5141,-1.9985;-1.4115,1.65,-.8612;-1.9919,-1.1722,-1.3723;-2.7084,-1.0627,.3648;-2.015,-1.5055,.9201;1.4686,1.1661,-.4866;.1473,1.3838,-1.3163;-3.5555,-1.4452,.6149;2.2434,1.6503,-.7905;-1.4067,-.9803,-2.1308;-.5511,-1.3758,-1.8966;.0835,2.0849,1.8481;.7132,1.7978,1.1611;.3201,1.568,2.6249;-2.1691,1.7027,.3841;-2.4905,.7929,.5377;-1.4956,1.8852,1.0803;-.6685,-2.083,1.7463;-.397,-3.0045,1.6995;.1349,-1.5584,1.558;1.847,-.2385,-.173;1.0977,-1.1187,-.9984;3.2032,-.4174,-.3328;1.4466,-.4959,1.1802; 0.7774593 0.5520594 0.5308315 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= 326 RedAO= T EigKep= 1.48D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032226399859 -860.032226400 1 8.574111270631e+02 -3.689469288330e+03 1.147256555395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.60D+01 1.05D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.23D+00 2.09D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 5.58D-02 1.50D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.48D-04 1.08D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.34D-07 4.71D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.34D-10 1.52D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.82D-13 3.30D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.81D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.581 2.179 72.800 -0.259 0.418 72.347 93.459 2.464 86.906 -0.735 -0.297 87.004 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4295.800S Mon Apr 24 23:47:44 2023 -24.65233 -24.64815 -24.63613 -19.19471 -19.16636 -19.15549 -19.15377 -19.14955 -19.14922 -19.14314 -6.86344 -1.20292 -1.16079 -1.15721 -1.10316 -1.05942 -1.04588 -1.04251 -1.03686 -1.03431 -1.02365 -0.59903 -0.59165 -0.58941 -0.58293 -0.56855 -0.56583 -0.56145 -0.55217 -0.52988 -0.50770 -0.50218 -0.46782 -0.46156 -0.43853 -0.43676 -0.42848 -0.42755 -0.41898 -0.40858 -0.40239 -0.39367 -0.39021 -0.37178 -0.36708 -0.36478 -0.35236 -0.35042 -0.34954 -0.34598 -0.33503 -0.02512 -0.00083 0.01737 0.02303 0.04168 0.05690 0.07207 0.07602 0.09340 0.09809 0.10525 0.10770 0.11698 0.12348 0.13528 0.13991 0.14561 0.14818 0.15686 0.16472 0.17150 0.18422 0.19131 0.19378 0.20203 0.20356 0.20958 0.21837 0.22207 0.22610 0.23098 0.23293 0.23878 0.24846 0.25047 0.25671 0.26378 0.26624 0.27637 0.27966 0.28108 0.29159 0.30269 0.30411 0.31802 0.32113 0.32854 0.33856 0.35444 0.35954 0.36549 0.37551 0.38187 0.40217 0.42133 0.43081 0.45031 0.45707 0.47853 0.49055 0.49248 0.49530 0.50173 0.51357 0.51989 0.53471 0.54355 0.55076 0.55359 0.56268 0.57758 0.58745 0.60087 0.60562 0.61263 0.62824 0.63229 0.65449 0.66744 0.78957 0.91449 0.92461 0.93239 0.93930 0.94766 0.94893 0.96639 0.98472 0.99162 1.00208 1.00810 1.02045 1.02869 1.03742 1.04206 1.04574 1.06438 1.08132 1.09794 1.10928 1.12231 1.13352 1.15786 1.19089 1.22326 1.24677 1.25649 1.26567 1.28357 1.28935 1.29961 1.31941 1.32805 1.34581 1.35586 1.36712 1.37984 1.38667 1.40241 1.41362 1.41746 1.42225 1.42850 1.43685 1.45153 1.46202 1.48168 1.48495 1.50168 1.51484 1.53223 1.53528 1.54609 1.55853 1.57730 1.58404 1.61558 1.62257 1.64691 1.65820 1.66534 1.68938 1.72285 1.74350 1.76452 1.77140 1.79205 1.81781 1.83574 1.96602 2.00613 2.01444 2.02921 2.04258 2.05608 2.12040 2.12655 2.15659 2.18522 2.19681 2.20784 2.23622 2.26977 2.27874 2.30430 2.35525 2.38170 2.40640 2.44071 2.44805 2.48702 2.50561 2.53068 2.63676 2.65657 2.66764 2.67029 2.68607 2.70519 2.76150 2.78187 2.81345 2.82559 2.90530 3.05253 3.07052 3.08987 3.10314 3.11113 3.11711 3.11883 3.12880 3.13586 3.14488 3.16157 3.16689 3.19925 3.27205 3.27579 3.28332 3.29870 3.30688 3.31493 3.33266 3.47874 3.49884 3.64077 3.66679 3.68369 3.70994 3.72671 3.78420 3.79870 3.80576 3.82241 3.83110 3.84478 3.85807 3.85887 3.87328 3.87996 3.88460 3.88810 3.90708 3.91340 3.92455 3.96620 3.99362 4.09230 4.23476 4.24096 4.35813 4.65094 4.67117 4.95198 4.95409 4.96877 4.98911 5.01006 5.06445 5.19353 5.28706 5.33594 5.36546 5.39286 5.40873 5.44706 5.54345 5.62395 5.63039 5.64850 5.66328 5.67261 5.69354 5.72474 6.31706 6.34472 6.36072 6.40218 6.41443 6.45776 6.49782 6.61912 6.67031 14.54999 49.86149 49.86772 49.87960 49.90157 49.90830 49.93624 49.94820 66.83069 66.84434 66.86054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.644968 0.435316 0.441689 0.350478 -0.764456 0.429004 -1.028969 0.501405 0.313097 0.330303 -0.559926 0.291609 -0.610933 0.366107 0.275121 -0.646687 0.360569 0.384830 -0.636711 0.280964 0.325851 1.121152 -0.499013 -0.334360 -0.481472 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.733442 -0.022354 -0.698667 0.082161 0.030295 0.098712 -0.029896 1.121152 -0.499013 -0.334360 -0.481472 -0.00000 -1.24110399e+00 -6.21547288e-01 5.74931293e-01 7.95814535e+01 2.17908787e+00 7.27996849e+01 -2.59240958e-01 4.17662902e-01 7.23466972e+01 -3.9756 -0.5417 -0.0010 0.0007 0.0009 4.9206 24.7208 42.5776 52.8987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6604 42.5679 52.8916 72.5340 77.0407 84.3701 98.5869 119.2826 143.0139 158.7158 164.2374 185.1705 216.7962 224.5758 235.7627 253.7357 272.1626 301.4737 325.6920 343.3538 348.3657 369.7364 396.3178 411.1126 412.6043 432.3126 465.7377 486.6696 502.9984 523.8485 549.9925 621.0640 643.4211 706.6939 713.9255 729.4582 742.4494 825.6279 849.0448 914.3808 918.9160 954.3108 978.7068 996.1933 1039.6912 1049.6676 1232.6936 1454.9364 1649.4622 1652.3281 1670.9998 1688.5702 1711.8448 1793.0937 1855.1751 2260.7964 2681.8756 2933.8266 3279.2790 3427.9168 3575.5692 3585.6961 3613.9224 3629.5605 3732.0524 3859.2549 3871.5360 3875.1426 3882.6514 5.5271 9.6824 5.7154 6.1818 7.1574 5.1117 7.0837 6.4198 3.9807 5.6334 4.9469 6.2349 1.9299 2.0634 4.4939 5.3968 1.4181 5.1456 5.6825 9.4129 1.1419 6.0925 3.4423 1.0586 1.2003 1.2606 1.0819 4.5820 10.6924 8.9271 1.1206 1.0632 1.0880 1.1175 1.0904 1.0778 6.0840 1.0822 1.0708 1.3011 1.0722 1.9838 1.8081 4.2688 1.6534 1.0591 2.5352 1.1010 1.0781 1.0781 1.0724 1.0695 1.0660 1.0404 1.0421 1.1139 1.0956 1.0456 1.0665 1.0627 1.0639 1.0601 1.0611 1.0611 1.0705 1.0655 1.0664 1.0688 1.0686 0.0020 0.0103 0.0094 0.0192 0.0250 0.0214 0.0406 0.0538 0.0480 0.0836 0.0786 0.1260 0.0534 0.0613 0.1472 0.2047 0.0619 0.2755 0.3551 0.6538 0.0817 0.4907 0.3186 0.1054 0.1204 0.1388 0.1383 0.6394 1.5939 1.4434 0.1997 0.2416 0.2654 0.3288 0.3275 0.3379 1.9760 0.4346 0.4548 0.6409 0.5334 1.0645 1.0204 2.4960 1.0530 0.6875 2.2697 1.3732 1.7282 1.7342 1.7642 1.7967 1.8404 1.9708 2.1132 3.3544 4.6429 5.3024 6.7574 7.3574 8.0135 8.0304 8.1653 8.2362 8.7846 9.3497 9.4177 9.4564 9.4910 3.9638 3.3570 1.8407 1.0639 2.3470 11.4680 0.6984 3.6720 16.1504 0.9251 5.6645 3.7009 10.0131 67.4163 50.8901 79.8283 66.3477 27.2214 69.9682 22.9632 46.5577 15.9898 29.5864 20.2321 70.0994 26.3682 30.7851 18.3859 4.7919 13.4752 59.4647 7.0570 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0322264 1.08E-9 2.015E-5 0.1911338 0.210622 -859.8216044 -859.8206603 -859.888639 3.7309208,-5.6599875,1.9290667,-6.9412411,-6.4605151,4.7377385 C01 [X(B1F3H14O7)] 1.1966544 -0.0129998 -0.9083256 -1.062931 0.0105356 0.0467975 0.0250243 -0.919669 0.1973784 0.0323216 0.1979664 -0.8944123 0.677886 -0.4894665 0.0255233 -0.5051916 0.8494218 0.0157358 0.0176153 0.0326052 0.3160436 0.3138868 0.1382946 -0.247479 0.1289875 0.5117793 -0.3914224 -0.2435387 -0.420291 1.1495609 0.3565437 0.0002373 -0.1065594 0.009886 0.281254 -0.1174223 -0.0909061 -0.081524 0.6023352 -0.7725263 -0.0854881 -0.0840874 -0.1001177 -0.8454458 -0.0162213 -0.1088891 -0.0335951 -0.7049979 0.5999526 0.3295541 0.2089725 0.3107355 0.5531602 0.1556901 0.185348 0.1562915 0.3450599 -0.8528612 -0.0925941 -0.0748265 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-0.000003795 -0.000006969 0.000014736 -0.000035014 -0.000018006 -0.000012740 0.000013365 0.000012161 0.000018206 -0.000017328 0.000001618 0.000010908 0.000019329 0.000014817 0.000039437 0.000007899 0.000025975 -0.000023785 -0.000001667 -0.000004256 -0.000032519 -0.000000115 -0.000033604 0.000009284 -0.000001181 0.000021660 0.000002570 0.000008077 -0.000009786 -0.000009909 0.000016423 -0.000010581 -0.000010565 0.000016807 0.000011545 0.000021605 -0.000022109 0.000025833 0.000015726 0.000016675 -0.000007804 -0.000005725 -0.000015326 0.000002778 -0.000009456 -0.000007324 0.000010223 0.000072514 0.000014519 -0.000029671 -0.000007580 0.000012152 0.000002520 -0.000059030 -0.000033546 0.000016392 -0.000007416 -0.000003333 0.000001058 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6367,1.5356,1.784;1.3,.7535,1.8561;.9097,2.0327,.8965;2.6063,-.3479,.765;2.7712,.1968,-1.0291;2.1771,-.4367,-1.5098;-1.5784,.4623,1.0081;-.2706,1.1199,1.5902;3.608,.2132,-1.5043;-2.375,.5629,1.5395;2.2017,-.4774,1.6449;1.5254,-1.1622,1.5139;-1.2666,2.0672,-1.3456;-1.5507,1.49,-.6128;-1.4802,1.5706,-2.1421;1.2555,2.4982,-.4419;1.8428,1.8136,-.8173;.4114,2.4546,-.949;.9816,-1.4324,-2.1488;1.0935,-2.3852,-2.2178;.1155,-1.2963,-1.7159;-1.4726,-.9413,.525;-.2687,-1.5138,1.0155;-2.5783,-1.6663,.9105;-1.3577,-.8927,-.9041; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6367,1.5356,1.784;1.3,.7535,1.8561;.9097,2.0327,.8965;2.6063,-.3479,.765;2.7712,.1968,-1.0291;2.1771,-.4367,-1.5098;-1.5784,.4623,1.0081;-.2706,1.1199,1.5902;3.608,.2132,-1.5043;-2.375,.5629,1.5395;2.2018,-.4774,1.6449;1.5254,-1.1622,1.5139;-1.2666,2.0672,-1.3456;-1.5507,1.49,-.6128;-1.4802,1.5706,-2.1421;1.2555,2.4982,-.4419;1.8428,1.8136,-.8173;.4114,2.4546,-.949;.9816,-1.4324,-2.1488;1.0935,-2.3852,-2.2178;.1155,-1.2963,-1.7159;-1.4726,-.9413,.525;-.2687,-1.5138,1.0155;-2.5783,-1.6663,.9105;-1.3577,-.8927,-.9041; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF4 #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 7H2O-BF3/ CONF4 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 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 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 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 337 A 326 A 326 508 337 51 51 824.7964637384 25 25 25 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) -0.0270842664 0.000000 1.027949 0.000000 1.053192 1.646073 0.000000 2.909448 2.027366 2.926282 0.000000 3.776438 3.286214 3.247098 1.882272 0.000000 4.136540 3.676305 3.673455 2.316639 0.992615 0.000000 2.580793 3.014742 2.944317 4.269317 4.810331 4.609902 0.000000 1.016673 1.634557 1.645473 3.333533 4.118964 4.245513 1.575266 0.000000 4.624932 4.112406 4.044213 2.543268 0.962491 1.571603 5.768271 5.044060 0.000000 3.174311 3.693461 3.655507 5.122736 5.763193 5.569380 0.962822 2.177394 6.721833 0.000000 2.553566 1.540470 2.920654 0.977034 2.815889 3.154997 3.946854 2.944017 3.517397 4.694620 0.000000 2.853183 1.959064 3.311773 1.546718 3.141043 3.177079 3.539535 2.905145 3.916492 4.264912 0.971329 0.000000 3.701286 4.308629 3.124802 5.028624 4.461155 4.260903 2.865875 3.241686 5.217686 3.437378 5.239046 5.138261 0.000000 3.245218 3.842434 2.937000 4.749397 4.530303 4.290970 1.919487 2.574669 5.388578 2.484256 4.800876 4.584706 0.975154 0.000000 4.460530 4.937884 3.893327 5.369514 4.604357 4.219578 3.340920 3.949207 5.304651 3.920457 5.664996 5.465219 0.962598 1.532965 0.000000 2.502779 2.885626 1.458617 3.373661 2.817517 3.256271 3.778688 2.891083 3.447368 4.566390 3.755565 4.158942 2.713585 2.986731 3.351930 0.000000 2.880665 2.926685 1.963609 2.785401 1.876307 2.378004 4.106395 3.277790 2.479750 4.990813 3.382240 3.793478 3.164153 3.415002 3.585625 0.977026 0.000000 2.892109 3.398816 1.957560 3.950894 3.266883 3.433916 3.429113 2.948584 3.943446 4.187487 4.304676 4.515360 1.767208 2.212076 2.404827 0.985696 1.573932 0.000000 4.939073 4.573755 4.613682 3.508024 2.666540 1.681928 4.484390 4.697142 3.165608 5.371350 4.097890 3.712750 4.236400 4.160763 3.883158 4.294000 3.612607 4.107773 0.000000 5.620949 5.146953 5.408389 3.916190 3.300693 2.339302 5.064927 5.352376 3.685606 5.902390 4.448367 3.950696 5.114206 4.958268 4.720010 5.198874 4.489200 5.049699 0.961863 0.000000 4.532161 4.285386 4.305565 3.641282 3.123091 2.243108 3.658196 4.113170 3.810634 4.500747 4.039566 3.526765 3.655230 3.428731 3.308645 4.161894 3.669134 3.839964 0.977804 1.547269 0.000000 3.488409 3.511608 3.828559 4.128871 4.660528 4.208960 1.488124 2.613036 5.591422 2.026247 3.869134 3.164663 3.548651 2.685461 3.663745 4.495314 4.514760 4.153838 3.662535 4.024040 2.769517 0.000000 3.272494 2.882426 3.739078 3.112590 4.043263 3.676848 2.370679 2.695738 4.935727 3.003870 2.752017 1.895038 4.403920 3.649309 4.577288 4.532532 4.346174 4.479991 3.403377 3.615101 2.766900 1.420452 0.000000 4.620697 4.667996 5.084122 5.351571 5.987476 5.475668 2.353731 3.681033 6.901733 2.325051 4.980073 4.178338 4.555189 3.652167 4.582726 5.819787 5.885614 5.420109 4.699708 4.876967 3.780428 1.377192 2.316921 0.000000 4.135208 4.170392 4.115978 4.335481 4.272051 3.615186 2.353989 3.384392 5.122672 3.020677 4.397656 3.772527 2.994102 2.408154 2.759648 4.305950 4.192251 3.786367 2.704300 3.156221 1.729852 1.434547 2.292674 2.319674 0.000000 BF3H14O7 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 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.794,1.4597,-1.6929;-1.0568,.5141,-1.9985;-1.4115,1.65,-.8612;-1.9919,-1.1722,-1.3723;-2.7084,-1.0627,.3648;-2.015,-1.5055,.9201;1.4686,1.1661,-.4866;.1473,1.3838,-1.3163;-3.5555,-1.4452,.6149;2.2434,1.6503,-.7905;-1.4067,-.9803,-2.1308;-.5511,-1.3758,-1.8966;.0835,2.0849,1.8481;.7132,1.7978,1.1611;.3201,1.568,2.6249;-2.1691,1.7027,.3841;-2.4905,.7929,.5377;-1.4956,1.8852,1.0803;-.6685,-2.083,1.7463;-.397,-3.0045,1.6995;.1349,-1.5584,1.558;1.847,-.2385,-.173;1.0977,-1.1187,-.9984;3.2032,-.4174,-.3328;1.4466,-.4959,1.1802; 0.7774593 0.5520594 0.5308315 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= 326 RedAO= T EigKep= 1.48D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032226399849 -860.032226400 1 8.574111252154e+02 -3.689469287073e+03 1.147256555986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT47.300S Mon Apr 24 23:47:50 2023 -24.65233 -24.64815 -24.63613 -19.19471 -19.16636 -19.15549 -19.15377 -19.14955 -19.14922 -19.14314 -6.86344 -1.20292 -1.16079 -1.15721 -1.10316 -1.05942 -1.04588 -1.04251 -1.03686 -1.03431 -1.02365 -0.59903 -0.59165 -0.58941 -0.58293 -0.56855 -0.56583 -0.56145 -0.55217 -0.52988 -0.50770 -0.50218 -0.46782 -0.46156 -0.43853 -0.43676 -0.42848 -0.42755 -0.41898 -0.40858 -0.40239 -0.39367 -0.39021 -0.37178 -0.36708 -0.36478 -0.35236 -0.35042 -0.34954 -0.34598 -0.33503 -0.02512 -0.00083 0.01737 0.02303 0.04168 0.05690 0.07207 0.07602 0.09340 0.09809 0.10525 0.10770 0.11698 0.12348 0.13528 0.13991 0.14561 0.14818 0.15686 0.16472 0.17150 0.18422 0.19131 0.19378 0.20203 0.20356 0.20958 0.21837 0.22207 0.22610 0.23098 0.23293 0.23878 0.24846 0.25047 0.25671 0.26378 0.26624 0.27637 0.27966 0.28108 0.29159 0.30269 0.30411 0.31802 0.32113 0.32854 0.33856 0.35444 0.35954 0.36549 0.37551 0.38187 0.40217 0.42133 0.43081 0.45031 0.45707 0.47853 0.49055 0.49248 0.49530 0.50173 0.51357 0.51989 0.53471 0.54355 0.55076 0.55359 0.56268 0.57758 0.58745 0.60087 0.60562 0.61263 0.62824 0.63229 0.65449 0.66744 0.78957 0.91449 0.92461 0.93239 0.93930 0.94766 0.94893 0.96639 0.98472 0.99162 1.00208 1.00810 1.02045 1.02869 1.03742 1.04206 1.04574 1.06438 1.08132 1.09794 1.10928 1.12231 1.13352 1.15786 1.19089 1.22326 1.24677 1.25649 1.26567 1.28357 1.28935 1.29961 1.31941 1.32805 1.34581 1.35586 1.36712 1.37984 1.38667 1.40241 1.41362 1.41746 1.42225 1.42850 1.43685 1.45153 1.46202 1.48168 1.48495 1.50168 1.51484 1.53223 1.53528 1.54609 1.55853 1.57730 1.58404 1.61558 1.62257 1.64691 1.65820 1.66534 1.68938 1.72285 1.74350 1.76452 1.77140 1.79205 1.81781 1.83574 1.96602 2.00613 2.01444 2.02921 2.04258 2.05608 2.12040 2.12655 2.15659 2.18522 2.19681 2.20784 2.23622 2.26977 2.27874 2.30430 2.35525 2.38170 2.40640 2.44071 2.44805 2.48702 2.50561 2.53068 2.63676 2.65657 2.66764 2.67029 2.68607 2.70519 2.76150 2.78187 2.81345 2.82559 2.90530 3.05253 3.07052 3.08987 3.10314 3.11113 3.11711 3.11883 3.12880 3.13586 3.14488 3.16157 3.16689 3.19925 3.27205 3.27579 3.28332 3.29870 3.30688 3.31493 3.33266 3.47874 3.49884 3.64077 3.66679 3.68369 3.70994 3.72671 3.78420 3.79870 3.80576 3.82241 3.83110 3.84478 3.85807 3.85887 3.87328 3.87996 3.88460 3.88810 3.90708 3.91340 3.92455 3.96620 3.99362 4.09230 4.23476 4.24096 4.35813 4.65094 4.67117 4.95198 4.95409 4.96876 4.98911 5.01006 5.06445 5.19353 5.28706 5.33594 5.36546 5.39286 5.40873 5.44706 5.54345 5.62395 5.63039 5.64850 5.66328 5.67261 5.69354 5.72474 6.31706 6.34472 6.36072 6.40218 6.41443 6.45776 6.49782 6.61912 6.67031 14.54999 49.86149 49.86772 49.87960 49.90157 49.90830 49.93624 49.94820 66.83069 66.84434 66.86054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.644968 0.435316 0.441689 0.350479 -0.764456 0.429004 -1.028970 0.501405 0.313097 0.330303 -0.559926 0.291609 -0.610933 0.366107 0.275121 -0.646687 0.360569 0.384830 -0.636711 0.280964 0.325851 1.121152 -0.499013 -0.334360 -0.481472 -0.00000 -3.1546 -1.5798 1.4613 3.8187 -70.0640 -64.1406 -70.4181 13.4524 -3.7573 -6.3793 -1.8564 4.0670 -2.2106 13.4524 -3.7573 -6.3793 -56.7894 -55.6546 22.6174 9.9042 -9.2294 9.7038 13.5929 3.1205 5.1037 0.7256 -1254.6984 -755.2872 -738.0737 148.7899 -36.8250 49.2143 -85.1328 -20.9528 12.7219 -332.1305 -345.8627 -269.4837 -34.8616 -14.4836 -4.9785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0322264 RMSD=1.618e-09 Dipole=1.1966542,-0.0130004,-0.9083256 Quadrupole=3.7309215,-5.6599878,1.9290663,-6.941241,-6.4605156,4.7377368 PG=C01 [X(B1F3H14O7)] 0 0.63674455 1.5355716036 1.7839564748 0 1.2999680877 0.7535212964 1.8561438607 0 0.9096820276 2.0327106777 0.8965047749 0 2.6063319281 -0.347881001 0.7650255002 0 2.7711649014 0.1968460362 -1.0291458826 0 2.177074973 -0.4366727291 -1.5097650212 0 -1.5783534838 0.4622901903 1.0081352576 0 -0.2706401801 1.1199387713 1.5902405524 0 3.6080080083 0.2132013083 -1.5043450935 0 -2.3749512651 0.5628543084 1.5394968138 0 2.2017497076 -0.4774145834 1.644871922 0 1.525433505 -1.1622015797 1.5139420752 0 -1.2665749906 2.0672491186 -1.3456146609 0 -1.5506606353 1.4899648064 -0.6128363419 0 -1.4802178317 1.570627689 -2.1420556346 0 1.255535068 2.4982303433 -0.4418671383 0 1.8428224464 1.8135744069 -0.8172591573 0 0.4114056554 2.4546394016 -0.9489593727 0 0.9816469282 -1.4323857832 -2.1488175117 0 1.0934783471 -2.3852348706 -2.2177600158 0 0.1155043254 -1.2962928865 -1.7159482424 0 -1.4726242053 -0.9412593902 0.5250394063 0 -0.268747144 -1.5138156606 1.0154927525 0 -2.5782639519 -1.6662537351 0.9105279901 0 -1.3577137366 -0.8927141477 -0.9040740841 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6367,1.5356,1.784;1.3,.7535,1.8561;.9097,2.0327,.8965;2.6063,-.3479,.765;2.7712,.1968,-1.0291;2.1771,-.4367,-1.5098;-1.5784,.4623,1.0081;-.2706,1.1199,1.5902;3.608,.2132,-1.5043;-2.375,.5629,1.5395;2.2018,-.4774,1.6449;1.5254,-1.1622,1.5139;-1.2666,2.0672,-1.3456;-1.5507,1.49,-.6128;-1.4802,1.5706,-2.1421;1.2555,2.4982,-.4419;1.8428,1.8136,-.8173;.4114,2.4546,-.949;.9816,-1.4324,-2.1488;1.0935,-2.3852,-2.2178;.1155,-1.2963,-1.7159;-1.4726,-.9413,.525;-.2687,-1.5138,1.0155;-2.5783,-1.6663,.9105;-1.3577,-.8927,-.9041; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF4 #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 7H2O-BF3/ CONF4 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 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 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 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 337 A 326 A 326 508 337 51 51 824.7964637384 25 25 25 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) -0.0270842664 0.000000 1.027949 0.000000 1.053192 1.646073 0.000000 2.909448 2.027366 2.926282 0.000000 3.776438 3.286214 3.247098 1.882272 0.000000 4.136540 3.676305 3.673455 2.316639 0.992615 0.000000 2.580793 3.014742 2.944317 4.269317 4.810331 4.609902 0.000000 1.016673 1.634557 1.645473 3.333533 4.118964 4.245513 1.575266 0.000000 4.624932 4.112406 4.044213 2.543268 0.962491 1.571603 5.768271 5.044060 0.000000 3.174311 3.693461 3.655507 5.122736 5.763193 5.569380 0.962822 2.177394 6.721833 0.000000 2.553566 1.540470 2.920654 0.977034 2.815889 3.154997 3.946854 2.944017 3.517397 4.694620 0.000000 2.853183 1.959064 3.311773 1.546718 3.141043 3.177079 3.539535 2.905145 3.916492 4.264912 0.971329 0.000000 3.701286 4.308629 3.124802 5.028624 4.461155 4.260903 2.865875 3.241686 5.217686 3.437378 5.239046 5.138261 0.000000 3.245218 3.842434 2.937000 4.749397 4.530303 4.290970 1.919487 2.574669 5.388578 2.484256 4.800876 4.584706 0.975154 0.000000 4.460530 4.937884 3.893327 5.369514 4.604357 4.219578 3.340920 3.949207 5.304651 3.920457 5.664996 5.465219 0.962598 1.532965 0.000000 2.502779 2.885626 1.458617 3.373661 2.817517 3.256271 3.778688 2.891083 3.447368 4.566390 3.755565 4.158942 2.713585 2.986731 3.351930 0.000000 2.880665 2.926685 1.963609 2.785401 1.876307 2.378004 4.106395 3.277790 2.479750 4.990813 3.382240 3.793478 3.164153 3.415002 3.585625 0.977026 0.000000 2.892109 3.398816 1.957560 3.950894 3.266883 3.433916 3.429113 2.948584 3.943446 4.187487 4.304676 4.515360 1.767208 2.212076 2.404827 0.985696 1.573932 0.000000 4.939073 4.573755 4.613682 3.508024 2.666540 1.681928 4.484390 4.697142 3.165608 5.371350 4.097890 3.712750 4.236400 4.160763 3.883158 4.294000 3.612607 4.107773 0.000000 5.620949 5.146953 5.408389 3.916190 3.300693 2.339302 5.064927 5.352376 3.685606 5.902390 4.448367 3.950696 5.114206 4.958268 4.720010 5.198874 4.489200 5.049699 0.961863 0.000000 4.532161 4.285386 4.305565 3.641282 3.123091 2.243108 3.658196 4.113170 3.810634 4.500747 4.039566 3.526765 3.655230 3.428731 3.308645 4.161894 3.669134 3.839964 0.977804 1.547269 0.000000 3.488409 3.511608 3.828559 4.128871 4.660528 4.208960 1.488124 2.613036 5.591422 2.026247 3.869134 3.164663 3.548651 2.685461 3.663745 4.495314 4.514760 4.153838 3.662535 4.024040 2.769517 0.000000 3.272494 2.882426 3.739078 3.112590 4.043263 3.676848 2.370679 2.695738 4.935727 3.003870 2.752017 1.895038 4.403920 3.649309 4.577288 4.532532 4.346174 4.479991 3.403377 3.615101 2.766900 1.420452 0.000000 4.620697 4.667996 5.084122 5.351571 5.987476 5.475668 2.353731 3.681033 6.901733 2.325051 4.980073 4.178338 4.555189 3.652167 4.582726 5.819787 5.885614 5.420109 4.699708 4.876967 3.780428 1.377192 2.316921 0.000000 4.135208 4.170392 4.115978 4.335481 4.272051 3.615186 2.353989 3.384392 5.122672 3.020677 4.397656 3.772527 2.994102 2.408154 2.759648 4.305950 4.192251 3.786367 2.704300 3.156221 1.729852 1.434547 2.292674 2.319674 0.000000 BF3H14O7 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 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.794,1.4597,-1.6929;-1.0568,.5141,-1.9985;-1.4115,1.65,-.8612;-1.9919,-1.1722,-1.3723;-2.7084,-1.0627,.3648;-2.015,-1.5055,.9201;1.4686,1.1661,-.4866;.1473,1.3838,-1.3163;-3.5555,-1.4452,.6149;2.2434,1.6503,-.7905;-1.4067,-.9803,-2.1308;-.5511,-1.3758,-1.8966;.0835,2.0849,1.8481;.7132,1.7978,1.1611;.3201,1.568,2.6249;-2.1691,1.7027,.3841;-2.4905,.7929,.5377;-1.4956,1.8852,1.0803;-.6685,-2.083,1.7463;-.397,-3.0045,1.6995;.1349,-1.5584,1.558;1.847,-.2385,-.173;1.0977,-1.1187,-.9984;3.2032,-.4174,-.3328;1.4466,-.4959,1.1802; 0.7774593 0.5520594 0.5308315 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= 326 RedAO= T EigKep= 1.48D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032226399849 -860.032226400 1 8.574111252154e+02 -3.689469287073e+03 1.147256555986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.6164 162.79 0.0332 0.000 51 52 0.67529 51 53 0.12505 51 55 -0.11907 -859.752328420 2 Singlet-A 7.8393 158.16 0.0222 0.000 47 52 -0.17471 48 52 0.46336 48 53 -0.11387 49 52 0.33730 49 53 -0.10390 50 52 -0.30036 3 Singlet-A 7.9037 156.87 0.0161 0.000 48 52 0.17032 49 52 0.24190 50 52 0.58638 50 53 0.20875 4 Singlet-A 8.0361 154.28 0.0207 0.000 48 52 -0.44149 49 52 0.51888 50 52 -0.10599 5 Singlet-A 8.0872 153.31 0.0589 0.000 47 52 0.63502 48 52 0.14168 49 52 0.14225 51 53 -0.13385 6 Singlet-A 8.2295 150.66 0.0701 0.000 46 52 0.64486 46 53 -0.18352 46 54 0.10972 7 Singlet-A 8.4014 147.57 0.0043 0.000 47 52 0.14118 51 52 -0.14156 51 53 0.65437 8 Singlet-A 8.5100 145.69 0.0072 0.000 45 52 0.12286 47 52 0.11127 47 53 -0.13318 49 53 0.10941 50 52 -0.20987 50 53 0.60228 9 Singlet-A 8.5469 145.06 0.0211 0.000 45 52 0.65041 45 53 0.19702 50 53 -0.11167 10 Singlet-A 8.6614 143.15 0.0021 0.000 44 52 0.68609 11 Singlet-A 8.7514 141.67 0.0071 0.000 51 52 0.10846 51 53 0.16629 51 54 0.48954 51 55 0.39456 12 Singlet-A 8.8103 140.73 0.0038 0.000 48 52 0.13601 48 53 0.32594 48 55 -0.10661 49 52 0.10557 49 53 0.52750 13 Singlet-A 8.8442 140.19 0.0044 0.000 47 53 -0.19236 48 53 0.49457 49 53 -0.40032 14 Singlet-A 8.8796 139.63 0.0026 0.000 47 53 0.60323 48 53 0.24690 50 53 0.17127 51 54 -0.12304 15 Singlet-A 8.9913 137.89 0.0076 0.000 46 52 0.15279 46 53 0.11628 47 53 0.17617 47 54 -0.17516 48 53 -0.18235 48 54 0.40418 48 55 -0.17942 49 54 0.30358 49 55 -0.13105 50 54 -0.12128 16 Singlet-A 9.0500 137.00 0.0161 0.000 43 52 0.19987 51 54 -0.41840 51 55 0.49570 17 Singlet-A 9.1163 136.00 0.0039 0.000 43 52 0.54163 45 53 -0.29986 50 54 0.14790 51 54 0.12561 51 55 -0.12559 18 Singlet-A 9.1509 135.49 0.0285 0.000 43 52 0.28538 45 52 -0.18437 45 53 0.55607 46 53 0.17586 19 Singlet-A 9.1907 134.90 0.0058 0.000 42 52 0.14468 43 52 -0.10217 45 53 -0.17272 46 52 0.19069 46 53 0.50353 46 54 -0.23744 46 56 0.13362 49 54 -0.11421 50 55 -0.10959 20 Singlet-A 9.1991 134.78 0.0145 0.000 42 52 -0.25534 46 53 0.15094 50 54 0.49106 50 55 0.35503 PT3388.400S Mon Apr 24 23:54:56 2023 -24.65233 -24.64815 -24.63613 -19.19471 -19.16636 -19.15549 -19.15377 -19.14955 -19.14922 -19.14314 -6.86344 -1.20292 -1.16079 -1.15721 -1.10316 -1.05942 -1.04588 -1.04251 -1.03686 -1.03431 -1.02365 -0.59903 -0.59165 -0.58941 -0.58293 -0.56855 -0.56583 -0.56145 -0.55217 -0.52988 -0.50770 -0.50218 -0.46782 -0.46156 -0.43853 -0.43676 -0.42848 -0.42755 -0.41898 -0.40858 -0.40239 -0.39367 -0.39021 -0.37178 -0.36708 -0.36478 -0.35236 -0.35042 -0.34954 -0.34598 -0.33503 -0.02512 -0.00083 0.01737 0.02303 0.04168 0.05690 0.07207 0.07602 0.09340 0.09809 0.10525 0.10770 0.11698 0.12348 0.13528 0.13991 0.14561 0.14818 0.15686 0.16472 0.17150 0.18422 0.19131 0.19378 0.20203 0.20356 0.20958 0.21837 0.22207 0.22610 0.23098 0.23293 0.23878 0.24846 0.25047 0.25671 0.26378 0.26624 0.27637 0.27966 0.28108 0.29159 0.30269 0.30411 0.31802 0.32113 0.32854 0.33856 0.35444 0.35954 0.36549 0.37551 0.38187 0.40217 0.42133 0.43081 0.45031 0.45707 0.47853 0.49055 0.49248 0.49530 0.50173 0.51357 0.51989 0.53471 0.54355 0.55076 0.55359 0.56268 0.57758 0.58745 0.60087 0.60562 0.61263 0.62824 0.63229 0.65449 0.66744 0.78957 0.91449 0.92461 0.93239 0.93930 0.94766 0.94893 0.96639 0.98472 0.99162 1.00208 1.00810 1.02045 1.02869 1.03742 1.04206 1.04574 1.06438 1.08132 1.09794 1.10928 1.12231 1.13352 1.15786 1.19089 1.22326 1.24677 1.25649 1.26567 1.28357 1.28935 1.29961 1.31941 1.32805 1.34581 1.35586 1.36712 1.37984 1.38667 1.40241 1.41362 1.41746 1.42225 1.42850 1.43685 1.45153 1.46202 1.48168 1.48495 1.50168 1.51484 1.53223 1.53528 1.54609 1.55853 1.57730 1.58404 1.61558 1.62257 1.64691 1.65820 1.66534 1.68938 1.72285 1.74350 1.76452 1.77140 1.79205 1.81781 1.83574 1.96602 2.00613 2.01444 2.02921 2.04258 2.05608 2.12040 2.12655 2.15659 2.18522 2.19681 2.20784 2.23622 2.26977 2.27874 2.30430 2.35525 2.38170 2.40640 2.44071 2.44805 2.48702 2.50561 2.53068 2.63676 2.65657 2.66764 2.67029 2.68607 2.70519 2.76150 2.78187 2.81345 2.82559 2.90530 3.05253 3.07052 3.08987 3.10314 3.11113 3.11711 3.11883 3.12880 3.13586 3.14488 3.16157 3.16689 3.19925 3.27205 3.27579 3.28332 3.29870 3.30688 3.31493 3.33266 3.47874 3.49884 3.64077 3.66679 3.68369 3.70994 3.72671 3.78420 3.79870 3.80576 3.82241 3.83110 3.84478 3.85807 3.85887 3.87328 3.87996 3.88460 3.88810 3.90708 3.91340 3.92455 3.96620 3.99362 4.09230 4.23476 4.24096 4.35813 4.65094 4.67117 4.95198 4.95409 4.96876 4.98911 5.01006 5.06445 5.19353 5.28706 5.33594 5.36546 5.39286 5.40873 5.44706 5.54345 5.62395 5.63039 5.64850 5.66328 5.67261 5.69354 5.72474 6.31706 6.34472 6.36072 6.40218 6.41443 6.45776 6.49782 6.61912 6.67031 14.54999 49.86149 49.86772 49.87960 49.90157 49.90830 49.93624 49.94820 66.83069 66.84434 66.86054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.644968 0.435316 0.441689 0.350479 -0.764456 0.429004 -1.028970 0.501405 0.313097 0.330303 -0.559926 0.291609 -0.610933 0.366107 0.275121 -0.646687 0.360569 0.384830 -0.636711 0.280964 0.325851 1.121152 -0.499013 -0.334360 -0.481472 -0.00000 -3.1546 -1.5798 1.4613 3.8187 -70.0640 -64.1406 -70.4181 13.4524 -3.7573 -6.3793 -1.8564 4.0670 -2.2106 13.4524 -3.7573 -6.3793 -56.7894 -55.6546 22.6174 9.9042 -9.2294 9.7038 13.5929 3.1205 5.1037 0.7256 -1254.6984 -755.2872 -738.0737 148.7899 -36.8250 49.2143 -85.1328 -20.9528 12.7219 -332.1305 -345.8627 -269.4837 -34.8616 -14.4836 -4.9785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0322264 RMSD=1.618e-09 PG=C01[X(B1F3H14O7)] 0 0.63674455 1.5355716036 1.7839564748 0 1.2999680877 0.7535212964 1.8561438607 0 0.9096820276 2.0327106777 0.8965047749 0 2.6063319281 -0.347881001 0.7650255002 0 2.7711649014 0.1968460362 -1.0291458826 0 2.177074973 -0.4366727291 -1.5097650212 0 -1.5783534838 0.4622901903 1.0081352576 0 -0.2706401801 1.1199387713 1.5902405524 0 3.6080080083 0.2132013083 -1.5043450935 0 -2.3749512651 0.5628543084 1.5394968138 0 2.2017497076 -0.4774145834 1.644871922 0 1.525433505 -1.1622015797 1.5139420752 0 -1.2665749906 2.0672491186 -1.3456146609 0 -1.5506606353 1.4899648064 -0.6128363419 0 -1.4802178317 1.570627689 -2.1420556346 0 1.255535068 2.4982303433 -0.4418671383 0 1.8428224464 1.8135744069 -0.8172591573 0 0.4114056554 2.4546394016 -0.9489593727 0 0.9816469282 -1.4323857832 -2.1488175117 0 1.0934783471 -2.3852348706 -2.2177600158 0 0.1155043254 -1.2962928865 -1.7159482424 0 -1.4726242053 -0.9412593902 0.5250394063 0 -0.268747144 -1.5138156606 1.0154927525 0 -2.5782639519 -1.6662537351 0.9105279901 0 -1.3577137366 -0.8927141477 -0.9040740841 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6367,1.5356,1.784;1.3,.7535,1.8561;.9097,2.0327,.8965;2.6063,-.3479,.765;2.7712,.1968,-1.0291;2.1771,-.4367,-1.5098;-1.5784,.4623,1.0081;-.2706,1.1199,1.5902;3.608,.2132,-1.5043;-2.375,.5629,1.5395;2.2018,-.4774,1.6449;1.5254,-1.1622,1.5139;-1.2666,2.0672,-1.3456;-1.5507,1.49,-.6128;-1.4802,1.5706,-2.1421;1.2555,2.4982,-.4419;1.8428,1.8136,-.8173;.4114,2.4546,-.949;.9816,-1.4324,-2.1488;1.0935,-2.3852,-2.2178;.1155,-1.2963,-1.7159;-1.4726,-.9413,.525;-.2687,-1.5138,1.0155;-2.5783,-1.6663,.9105;-1.3577,-.8927,-.9041; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF4 #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 7H2O-BF3/ CONF4 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 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 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 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 621 A 555 A 555 792 621 51 51 824.7964637384 25 25 25 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) -0.0270842664 0.000000 1.027949 0.000000 1.053192 1.646073 0.000000 2.909448 2.027366 2.926282 0.000000 3.776438 3.286214 3.247098 1.882272 0.000000 4.136540 3.676305 3.673455 2.316639 0.992615 0.000000 2.580793 3.014742 2.944317 4.269317 4.810331 4.609902 0.000000 1.016673 1.634557 1.645473 3.333533 4.118964 4.245513 1.575266 0.000000 4.624932 4.112406 4.044213 2.543268 0.962491 1.571603 5.768271 5.044060 0.000000 3.174311 3.693461 3.655507 5.122736 5.763193 5.569380 0.962822 2.177394 6.721833 0.000000 2.553566 1.540470 2.920654 0.977034 2.815889 3.154997 3.946854 2.944017 3.517397 4.694620 0.000000 2.853183 1.959064 3.311773 1.546718 3.141043 3.177079 3.539535 2.905145 3.916492 4.264912 0.971329 0.000000 3.701286 4.308629 3.124802 5.028624 4.461155 4.260903 2.865875 3.241686 5.217686 3.437378 5.239046 5.138261 0.000000 3.245218 3.842434 2.937000 4.749397 4.530303 4.290970 1.919487 2.574669 5.388578 2.484256 4.800876 4.584706 0.975154 0.000000 4.460530 4.937884 3.893327 5.369514 4.604357 4.219578 3.340920 3.949207 5.304651 3.920457 5.664996 5.465219 0.962598 1.532965 0.000000 2.502779 2.885626 1.458617 3.373661 2.817517 3.256271 3.778688 2.891083 3.447368 4.566390 3.755565 4.158942 2.713585 2.986731 3.351930 0.000000 2.880665 2.926685 1.963609 2.785401 1.876307 2.378004 4.106395 3.277790 2.479750 4.990813 3.382240 3.793478 3.164153 3.415002 3.585625 0.977026 0.000000 2.892109 3.398816 1.957560 3.950894 3.266883 3.433916 3.429113 2.948584 3.943446 4.187487 4.304676 4.515360 1.767208 2.212076 2.404827 0.985696 1.573932 0.000000 4.939073 4.573755 4.613682 3.508024 2.666540 1.681928 4.484390 4.697142 3.165608 5.371350 4.097890 3.712750 4.236400 4.160763 3.883158 4.294000 3.612607 4.107773 0.000000 5.620949 5.146953 5.408389 3.916190 3.300693 2.339302 5.064927 5.352376 3.685606 5.902390 4.448367 3.950696 5.114206 4.958268 4.720010 5.198874 4.489200 5.049699 0.961863 0.000000 4.532161 4.285386 4.305565 3.641282 3.123091 2.243108 3.658196 4.113170 3.810634 4.500747 4.039566 3.526765 3.655230 3.428731 3.308645 4.161894 3.669134 3.839964 0.977804 1.547269 0.000000 3.488409 3.511608 3.828559 4.128871 4.660528 4.208960 1.488124 2.613036 5.591422 2.026247 3.869134 3.164663 3.548651 2.685461 3.663745 4.495314 4.514760 4.153838 3.662535 4.024040 2.769517 0.000000 3.272494 2.882426 3.739078 3.112590 4.043263 3.676848 2.370679 2.695738 4.935727 3.003870 2.752017 1.895038 4.403920 3.649309 4.577288 4.532532 4.346174 4.479991 3.403377 3.615101 2.766900 1.420452 0.000000 4.620697 4.667996 5.084122 5.351571 5.987476 5.475668 2.353731 3.681033 6.901733 2.325051 4.980073 4.178338 4.555189 3.652167 4.582726 5.819787 5.885614 5.420109 4.699708 4.876967 3.780428 1.377192 2.316921 0.000000 4.135208 4.170392 4.115978 4.335481 4.272051 3.615186 2.353989 3.384392 5.122672 3.020677 4.397656 3.772527 2.994102 2.408154 2.759648 4.305950 4.192251 3.786367 2.704300 3.156221 1.729852 1.434547 2.292674 2.319674 0.000000 BF3H14O7 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 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.794,1.4597,-1.6929;-1.0568,.5141,-1.9985;-1.4115,1.65,-.8612;-1.9919,-1.1722,-1.3723;-2.7084,-1.0627,.3648;-2.015,-1.5055,.9201;1.4686,1.1661,-.4866;.1473,1.3838,-1.3163;-3.5555,-1.4452,.6149;2.2434,1.6503,-.7905;-1.4067,-.9803,-2.1308;-.5511,-1.3758,-1.8966;.0835,2.0849,1.8481;.7132,1.7978,1.1611;.3201,1.568,2.6249;-2.1691,1.7027,.3841;-2.4905,.7929,.5377;-1.4956,1.8852,1.0803;-.6685,-2.083,1.7463;-.397,-3.0045,1.6995;.1349,-1.5584,1.558;1.847,-.2385,-.173;1.0977,-1.1187,-.9984;3.2032,-.4174,-.3328;1.4466,-.4959,1.1802; 0.7774593 0.5520594 0.5308315 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= 555 RedAO= T EigKep= 4.78D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037662814157 -860.076246031564 -0.038583217407 -860.076443410007 -0.000197378443 -860.076754724347 -0.000311314340 -860.076773592381 -0.000018868034 -860.076774935647 -0.000001343266 -860.076775050642 -0.000000114994 -860.076775064768 -0.000000014126 -860.076775064838 -0.000000000070 -860.076775064900 -0.000000000062 -860.076775065 10 8.572746064543e+02 -3.689722580824e+03 1.147601819833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1520.300S Mon Apr 24 23:58:07 2023 -24.64855 -24.64423 -24.63323 -19.19286 -19.16383 -19.15288 -19.15241 -19.14839 -19.14550 -19.14180 -6.85141 -1.19731 -1.15593 -1.15241 -1.10010 -1.05609 -1.04315 -1.03923 -1.03371 -1.03054 -1.02022 -0.59591 -0.58702 -0.58614 -0.57943 -0.56552 -0.56251 -0.55822 -0.54940 -0.52534 -0.50296 -0.49764 -0.46578 -0.45925 -0.43647 -0.43542 -0.42709 -0.42519 -0.41692 -0.40680 -0.40031 -0.39102 -0.38801 -0.36954 -0.36454 -0.36283 -0.35156 -0.34923 -0.34819 -0.34348 -0.33449 -0.02404 -0.00052 0.01754 0.02321 0.04134 0.05610 0.07164 0.07505 0.09296 0.09624 0.10476 0.10770 0.11636 0.12275 0.13386 0.13831 0.14357 0.14754 0.15234 0.16211 0.16854 0.18188 0.18774 0.18987 0.19793 0.19958 0.20339 0.21365 0.21946 0.22282 0.22905 0.23000 0.23302 0.24184 0.24420 0.24920 0.25857 0.26146 0.27143 0.27403 0.27703 0.28303 0.29169 0.29549 0.30932 0.31209 0.31909 0.32987 0.33867 0.34826 0.35472 0.36259 0.36801 0.38961 0.39643 0.40737 0.41456 0.42250 0.43679 0.44240 0.44661 0.45514 0.46234 0.46925 0.48082 0.48586 0.49211 0.50650 0.50919 0.51460 0.52754 0.53339 0.54515 0.55655 0.56292 0.56625 0.57056 0.57861 0.59680 0.61544 0.62261 0.62576 0.63392 0.65852 0.67724 0.68669 0.68807 0.70162 0.71026 0.72083 0.73257 0.74977 0.76007 0.77731 0.78689 0.79401 0.80932 0.82277 0.82942 0.83393 0.83912 0.85201 0.87012 0.87449 0.88986 0.89842 0.90952 0.91785 0.93066 0.93265 0.94212 0.94405 0.95918 0.96714 0.97339 0.97798 0.98669 0.99368 1.00506 1.00594 1.02374 1.03083 1.04459 1.04819 1.05962 1.06633 1.06849 1.07353 1.07963 1.09145 1.09673 1.11331 1.11815 1.12954 1.14227 1.15102 1.15718 1.17241 1.18007 1.19748 1.20054 1.20078 1.21975 1.22881 1.25014 1.25565 1.26988 1.27321 1.27574 1.28523 1.29245 1.30572 1.30983 1.32608 1.32957 1.34404 1.34753 1.35300 1.35941 1.37431 1.38506 1.38839 1.40490 1.41287 1.41524 1.42516 1.43917 1.44857 1.45629 1.46344 1.47515 1.49250 1.49924 1.51027 1.52252 1.52638 1.54172 1.55159 1.56020 1.57031 1.57293 1.58364 1.60950 1.64639 1.65039 1.65520 1.66721 1.67544 1.70356 1.71057 1.73358 1.73936 1.76583 1.78587 1.79017 1.79946 1.82411 1.83879 1.84389 1.87783 1.89514 1.92035 1.92275 1.93827 1.95550 1.99135 2.00561 2.05552 2.07675 2.10904 2.12125 2.14753 2.15602 2.18433 2.21370 2.23449 2.27678 2.29564 2.33665 2.37147 2.40817 2.44224 2.50187 2.57640 2.61108 2.61633 2.65769 2.69292 2.69713 2.71865 2.74280 2.74883 2.76758 2.78013 2.79059 2.84021 2.85970 2.88236 2.90010 2.94594 2.96544 2.98625 3.04134 3.07430 3.11959 3.14144 3.15723 3.18041 3.20767 3.21775 3.23191 3.24796 3.25025 3.26752 3.31202 3.31850 3.35351 3.36903 3.37565 3.37954 3.38801 3.39685 3.40781 3.41469 3.42926 3.44272 3.45578 3.46558 3.46877 3.48369 3.50020 3.50905 3.52134 3.52350 3.54469 3.55404 3.56451 3.57693 3.62433 3.73373 3.75782 3.79788 3.80750 3.82786 3.86847 3.89122 3.92951 3.98152 3.99479 4.02188 4.04628 4.05599 4.07494 4.10762 4.15041 4.15893 4.17446 4.18911 4.20973 4.22064 4.23366 4.28362 4.28748 4.29317 4.30285 4.33381 4.36506 4.37579 4.38574 4.60250 4.61424 4.62355 4.62952 4.65918 4.66145 4.67428 4.67646 4.68491 4.69139 4.69854 4.71528 4.72454 4.74038 4.77078 4.80472 4.81430 4.82252 4.83142 4.85047 4.86129 4.87485 4.88475 4.91673 4.93010 4.95682 4.96955 4.99596 5.00048 5.03182 5.06387 5.08416 5.09301 5.09584 5.11510 5.11885 5.12731 5.14340 5.14571 5.17354 5.18645 5.20596 5.21523 5.22726 5.22847 5.25021 5.27230 5.28677 5.30540 5.31884 5.32058 5.33715 5.34071 5.35202 5.35588 5.36844 5.39289 5.40390 5.41692 5.42602 5.44467 5.45279 5.46585 5.49106 5.51159 5.52533 5.53046 5.55087 5.55484 5.57175 5.58355 5.58808 5.59896 5.62170 5.62954 5.65998 5.68833 5.70488 5.72803 5.74460 5.75203 5.76097 5.78345 5.78679 5.79767 5.81178 5.90716 5.91823 5.93081 6.09099 6.39485 6.45717 6.49486 6.51378 6.55949 6.56878 6.65193 6.65343 6.66046 6.66174 6.69112 6.70150 6.71694 6.72515 6.74484 6.75707 6.82335 6.87528 6.88836 6.91482 6.93194 6.95196 6.95407 6.97166 6.98629 6.99801 7.01312 7.01347 7.02665 7.05784 7.07010 7.11500 7.12101 7.13458 7.18051 7.24234 7.34314 7.37856 7.39798 7.44550 7.46995 7.67912 8.01483 8.07233 14.34563 14.35828 14.35980 14.37428 14.37917 14.38301 14.38778 14.39388 14.39861 14.40245 14.41634 14.42029 14.42651 14.43638 14.44024 14.45384 14.45730 14.46290 14.48381 14.50730 14.56948 14.63728 14.64712 14.64972 14.65225 14.67304 14.68040 14.82341 14.86623 14.95598 15.01410 15.02337 15.05139 15.05584 15.07771 16.00844 19.33885 19.35519 19.36470 19.36651 19.37863 19.38837 19.40597 19.44588 19.47508 19.48273 19.51472 19.55954 19.59264 19.61817 19.68801 49.98453 50.00242 50.01407 50.02014 50.03933 50.07497 50.16005 66.99607 67.06550 67.08979 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.774011 0.501726 0.551456 0.345555 -0.734730 0.478688 -0.919572 0.560191 0.267462 0.276553 -0.635540 0.318803 -0.629926 0.375231 0.245134 -0.736862 0.365826 0.407116 -0.628739 0.235394 0.352169 1.122945 -0.461169 -0.414337 -0.469362 -0.00000 -3.2731 -1.3618 1.3336 3.7877 -69.4038 -63.4570 -69.3735 12.7497 -3.4186 -6.1943 -1.9923 3.9544 -1.9620 12.7497 -3.4186 -6.1943 -56.8365 -52.3478 20.8612 8.9066 -8.6402 9.0248 12.3117 3.0728 5.1044 0.8081 -1247.3947 -749.4767 -728.3762 142.3911 -34.5793 44.6155 -82.0894 -17.9651 12.5249 -329.4173 -343.4158 -265.6188 -34.1147 -14.7675 -4.5318 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0767751 RMSD=2.389e-09 Dipole=1.2190129,0.0794441,-0.8534251 Quadrupole=3.4409682,-5.3558534,1.9148852,-6.6374784,-6.0224942,4.6456085 PG=C01 [X(B1F3H14O7)] 0 0.63674455 1.5355716036 1.7839564748 0 1.2999680877 0.7535212964 1.8561438607 0 0.9096820276 2.0327106777 0.8965047749 0 2.6063319281 -0.347881001 0.7650255002 0 2.7711649014 0.1968460362 -1.0291458826 0 2.177074973 -0.4366727291 -1.5097650212 0 -1.5783534838 0.4622901903 1.0081352576 0 -0.2706401801 1.1199387713 1.5902405524 0 3.6080080083 0.2132013083 -1.5043450935 0 -2.3749512651 0.5628543084 1.5394968138 0 2.2017497076 -0.4774145834 1.644871922 0 1.525433505 -1.1622015797 1.5139420752 0 -1.2665749906 2.0672491186 -1.3456146609 0 -1.5506606353 1.4899648064 -0.6128363419 0 -1.4802178317 1.570627689 -2.1420556346 0 1.255535068 2.4982303433 -0.4418671383 0 1.8428224464 1.8135744069 -0.8172591573 0 0.4114056554 2.4546394016 -0.9489593727 0 0.9816469282 -1.4323857832 -2.1488175117 0 1.0934783471 -2.3852348706 -2.2177600158 0 0.1155043254 -1.2962928865 -1.7159482424 0 -1.4726242053 -0.9412593902 0.5250394063 0 -0.268747144 -1.5138156606 1.0154927525 0 -2.5782639519 -1.6662537351 0.9105279901 0 -1.3577137366 -0.8927141477 -0.9040740841