Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF12 gas EM64L-G16RevC.01 25-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:1.0457,1.3697,1.1876;1.3393,.5088,1.6812;1.4349,1.3663,.2107;2.2837,-1.3115,1.7052;-.5412,2.5401,-1.9822;-1.013,1.9669,-2.5919;-1.4217,1.1901,.5742;.0358,1.3305,1.0571;-.9986,2.3856,-1.1445;-2.0882,1.5341,1.1738;1.714,-.7789,2.3142;.9127,-1.2966,2.4384;1.0872,-1.4524,-1.3633;.3343,-1.3911,-.7423;.7324,-1.8572,-2.1582;1.7407,1.2983,-1.2006;1.0132,1.8151,-1.6218;1.5853,.3714,-1.4558;3.0679,-2.131,.4542;3.8986,-1.7352,.1853;2.4699,-2.0521,-.3099;-1.831,-.141,.0523;-.8428,-1.0964,.4758;-3.0622,-.4913,.5472;-1.8105,-.1243,-1.3398; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071813/Gau-4039.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071813/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF12/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF12 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 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 12 14 15 21 23 17 18 20 21 23 24 25 1.035 1.0516 1.019 1.483 1.4456 0.9895 1.6886 0.9607 0.9669 1.7526 1.5418 0.9603 1.4872 0.9621 0.9778 0.96 1.8388 1.7193 0.9867 0.9739 0.9587 0.9735 1.4384 1.3724 1.3924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 5 4 4 20 13 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 21 22 22 22 22 22 22 23 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 16 20 21 21 19 23 24 25 24 25 25 22 109.5941 108.074 104.3481 102.8355 108.6217 100.1009 115.3357 116.8466 110.409 110.4908 108.1714 105.6275 105.525 103.6295 127.9282 103.6608 105.4753 105.603 163.3892 114.1958 104.886 106.1866 159.7159 107.5853 110.4151 109.6372 109.9145 106.9906 112.1398 112.0616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 11 1 13 1 1 11 1 13 2 3 4 8 14 2 3 4 8 14 11 16 19 7 23 11 16 19 7 23 13 4 3 12 3 13 4 3 12 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.3344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.6937 172.1157 181.514 171.4613 181.528 169.6742 186.501 191.8763 182.7746 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 2 2 3 3 3 3 8 8 2 2 8 8 6 2 2 12 12 6 9 8 8 8 10 10 10 15 21 14 15 3 18 4 20 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 11 11 11 11 5 5 7 7 7 7 7 7 13 13 13 13 16 16 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 19 19 19 19 17 17 22 22 22 22 22 22 23 23 21 21 17 17 21 21 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 17 20 21 20 21 16 16 23 24 25 23 24 25 22 22 19 19 5 5 13 13 14 14 14 92.3002 -42.2343 -153.732 71.7335 2.6606 -111.5695 114.5152 0.2851 148.3363 39.1862 35.1054 -74.0447 111.916 64.5362 -49.5072 178.3125 64.2692 -93.0669 14.2792 15.98 135.9287 -100.0319 -118.4523 1.4964 125.5358 -65.8931 155.978 -44.2348 -166.7903 -33.1491 77.5201 14.7014 -106.5473 -96.5062 143.2281 21.2343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 821.1191305717 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= 1.41D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00222 0.00358 0.00525 0.00674 0.00752 0.00907 0.01333 0.01557 0.01643 0.02057 0.02315 0.02462 0.02636 0.03009 0.03478 0.03682 0.03958 0.04435 0.04500 0.05114 0.05713 0.06350 0.06617 0.06863 0.06949 0.07553 0.07794 0.08168 0.08732 0.09455 0.10360 0.10570 0.11251 0.11779 0.11985 0.12515 0.13459 0.13675 0.13891 0.15124 0.16507 0.17555 0.18196 0.19018 0.19419 0.21223 0.23240 0.28483 0.33223 0.37101 0.39634 0.40946 0.43349 0.45890 0.47280 0.49071 0.50407 0.51531 0.52290 0.52825 0.54338 0.55257 0.55357 0.55453 0.55702 0.57621 0.67402 1.65725 -2.72219721e-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 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 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 1.95718 1.97314 1.91834 2.84301 2.80591 1.85959 3.32438 1.81970 1.84303 3.35732 2.98609 1.81907 2.81506 1.82933 1.85063 1.81959 3.50019 3.33333 1.86394 1.84413 1.81635 1.84417 2.75018 2.60326 2.64768 1.89628 1.86105 1.81327 1.81711 2.02100 1.75384 2.04058 2.00191 1.91983 1.92183 1.79465 1.82867 1.84822 1.83284 2.21211 1.80841 1.87300 1.83526 2.79655 2.22786 1.87772 1.87511 2.76257 1.86564 1.92779 1.90885 1.92614 1.85347 1.97734 1.92919 3.05639 3.17173 2.95253 3.12016 2.87238 3.23860 2.95428 3.35372 3.36150 3.30829 1.67745 -0.64271 -2.65251 1.31051 0.23613 -1.68269 2.14600 0.22718 2.49686 0.59155 0.56011 -1.34519 2.09770 1.28992 -0.91474 3.13369 0.92903 -1.94479 -0.00049 0.15555 2.25149 -1.84402 -2.18736 -0.09142 2.09625 -1.05520 2.81797 -0.49344 -2.65153 -0.51803 1.44563 -0.01364 -2.46505 -1.76462 2.42156 0.27198 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00007 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00012 0.00019 0.00020 0.00061 -0.00049 -0.00000 -0.00006 -0.00000 -0.00003 -0.00044 -0.00098 0.00000 0.00008 0.00002 -0.00003 -0.00003 0.00005 -0.00011 0.00007 -0.00000 -0.00000 -0.00003 -0.00004 -0.00015 0.00001 0.00007 -0.00018 0.00009 -0.00018 -0.00098 -0.00004 0.00035 0.00023 -0.00003 -0.00060 -0.00037 -0.00014 0.00011 -0.00034 0.00073 -0.00009 -0.00005 0.00003 0.00027 -0.00051 0.00096 -0.00000 -0.00064 -0.00010 0.00005 0.00002 0.00005 0.00001 -0.00004 0.00053 -0.00011 0.00018 0.00007 0.00023 -0.00013 0.00034 -0.00003 -0.00026 -0.00012 -0.00054 -0.00010 -0.00073 0.00001 -0.00062 -0.00017 0.00039 -0.00020 0.00036 0.00003 0.00005 0.00014 0.00017 -0.00116 0.00116 0.00032 0.00062 -0.00022 0.00011 -0.00051 0.00009 0.00012 0.00012 -0.00060 -0.00057 -0.00057 0.00035 -0.00055 0.00208 0.00168 0.00082 0.00074 -0.00203 -0.00217 -0.00022 -0.00025 -0.00024 0.00012 0.00001 -0.00005 -0.00045 0.00001 -0.00004 0.00036 -0.00000 0.00000 0.00002 0.00022 -0.00001 0.00005 0.00000 -0.00000 -0.00001 0.00096 0.00003 -0.00000 0.00000 0.00000 -0.00005 0.00018 -0.00021 0.00003 -0.00019 -0.00009 -0.00003 0.00006 -0.00001 -0.00013 -0.00014 0.00010 0.00022 0.00039 0.00026 0.00004 0.00000 0.00002 -0.00007 0.00013 0.00031 -0.00004 -0.00011 0.00041 -0.00019 -0.00003 -0.00014 -0.00012 0.00012 -0.00005 0.00002 -0.00002 0.00004 -0.00016 0.00014 0.00000 -0.00003 -0.00010 0.00011 -0.00014 -0.00008 0.00020 -0.00008 0.00008 0.00070 0.00040 0.00046 0.00015 0.00015 -0.00017 0.00006 -0.00026 -0.00017 -0.00026 0.00002 -0.00007 -0.00004 0.00019 0.00010 0.00055 0.00045 -0.00018 -0.00018 -0.00011 -0.00009 0.00001 -0.00023 -0.00021 -0.00012 0.00022 0.00033 -0.00015 -0.00011 -0.00013 0.00025 -0.00003 -0.00040 0.00013 0.00005 0.00001 0.00000 0.00020 0.00015 0.00016 -0.00048 -0.00004 0.00030 -0.00000 -0.00003 -0.00042 -0.00075 -0.00001 0.00013 0.00002 -0.00003 -0.00004 0.00102 -0.00008 0.00006 0.00000 0.00000 -0.00008 0.00014 -0.00036 0.00004 -0.00013 -0.00026 0.00006 -0.00012 -0.00099 -0.00017 0.00021 0.00033 0.00019 -0.00021 -0.00011 -0.00010 0.00012 -0.00032 0.00066 0.00004 0.00026 -0.00001 0.00016 -0.00010 0.00077 -0.00003 -0.00078 -0.00022 0.00018 -0.00004 0.00006 -0.00001 -0.00000 0.00036 0.00002 0.00018 0.00004 0.00013 -0.00002 0.00020 -0.00011 -0.00007 -0.00020 -0.00046 0.00060 -0.00033 0.00047 -0.00046 -0.00002 0.00022 -0.00014 0.00010 -0.00015 -0.00020 0.00016 0.00010 -0.00119 0.00136 0.00042 0.00117 0.00023 -0.00006 -0.00069 -0.00002 0.00003 0.00012 -0.00083 -0.00079 -0.00069 0.00057 -0.00022 0.00193 0.00157 0.00069 0.00099 -0.00206 -0.00257 -0.00009 -0.00021 -0.00023 1.95718 1.97334 1.91850 2.84318 2.80543 1.85956 3.32468 1.81970 1.84300 3.35691 2.98534 1.81907 2.81520 1.82934 1.85059 1.81956 3.50121 3.33325 1.86401 1.84413 1.81635 1.84409 2.75032 2.60290 2.64772 1.89615 1.86078 1.81332 1.81699 2.02001 1.75367 2.04079 2.00224 1.92002 1.92162 1.79454 1.82857 1.84834 1.83252 2.21276 1.80845 1.87325 1.83525 2.79671 2.22776 1.87849 1.87507 2.76179 1.86543 1.92797 1.90881 1.92620 1.85346 1.97734 1.92955 3.05641 3.17191 2.95257 3.12028 2.87237 3.23879 2.95417 3.35365 3.36130 3.30783 1.67805 -0.64304 -2.65204 1.31005 0.23611 -1.68247 2.14587 0.22728 2.49671 0.59135 0.56028 -1.34509 2.09650 1.29127 -0.91432 3.13485 0.92926 -1.94485 -0.00118 0.15553 2.25152 -1.84390 -2.18820 -0.09220 2.09556 -1.05463 2.81775 -0.49151 -2.64996 -0.51734 1.44662 -0.01569 -2.46762 -1.76471 2.42135 0.27175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000014 0.001627 0.000451 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.299581e-07 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 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 12 14 15 21 23 17 18 20 21 23 24 25 1.0357 1.0441 1.0151 1.5045 1.4848 0.9841 1.7592 0.9629 0.9753 1.7766 1.5802 0.9626 1.4897 0.968 0.9793 0.9629 1.8522 1.7639 0.9864 0.9759 0.9612 0.9759 1.4553 1.3776 1.4011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 5 4 4 20 13 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 21 22 22 22 22 22 22 23 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 16 20 21 21 19 23 24 25 24 25 25 22 108.6488 106.6301 103.8926 104.1126 115.7947 100.4878 116.9165 114.701 109.998 110.1128 102.8257 104.7751 105.8952 105.0142 126.7443 103.6141 107.3149 105.1525 160.2305 127.6467 107.5856 107.4358 158.2834 106.8935 110.4544 109.369 110.3596 106.1958 113.2935 110.5343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 11 1 13 1 1 11 1 2 3 4 8 14 2 3 4 8 11 16 19 7 23 11 16 19 7 13 4 3 12 3 13 4 3 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.1183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.7265 169.1675 178.7718 164.5755 185.5579 169.2676 192.1538 192.6 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 2 2 3 3 3 3 8 8 2 2 8 8 6 2 2 12 12 6 9 8 8 8 10 10 10 15 21 14 15 3 18 4 20 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 11 11 11 11 5 5 7 7 7 7 7 7 13 13 13 13 16 16 19 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 19 19 19 19 17 17 22 22 22 22 22 22 23 23 21 21 17 17 21 21 23 23 10 22 10 22 4 12 4 12 17 18 17 18 17 20 21 20 21 16 16 23 24 25 23 24 25 22 22 19 19 5 5 13 13 14 14 96.1108 -36.8244 -151.9779 75.087 13.5294 -96.4109 122.9569 13.0166 143.0596 33.8934 32.0922 -77.074 120.1891 73.9068 -52.4106 179.547 53.2295 -111.4283 -0.0279 8.9122 129.0011 -105.6545 -125.3268 -5.2379 120.1065 -60.4585 161.458 -28.2722 -151.9217 -29.6811 82.8287 -0.7814 -141.2371 -101.1052 138.7451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0273004845 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:1.0457,1.3697,1.1875;1.3393,.5088,1.6812;1.4349,1.3663,.2107;2.2837,-1.3115,1.7052;-.5412,2.5401,-1.9822;-1.013,1.9669,-2.5919;-1.4217,1.1901,.5742;.0358,1.3305,1.0571;-.9986,2.3856,-1.1445;-2.0882,1.5341,1.1738;1.714,-.7789,2.3142;.9127,-1.2966,2.4384;1.0872,-1.4524,-1.3633;.3343,-1.3911,-.7423;.7324,-1.8572,-2.1582;1.7407,1.2983,-1.2006;1.0132,1.8151,-1.6218;1.5852,.3714,-1.4558;3.0679,-2.131,.4542;3.8986,-1.7352,.1853;2.4699,-2.0521,-.3099;-1.831,-.141,.0523;-.8428,-1.0964,.4758;-3.0622,-.4913,.5472;-1.8105,-.1243,-1.3398; 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0.8196032 0.5527288 0.4758352 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= 1.32D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 9.73793624e-01 6.52234904e-01 -3.20364186e-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 0.001154578 0.001303596 0.001228388 -0.000229790 0.001938295 -0.001254805 -0.000650832 -0.000203511 0.002338100 -0.000115876 -0.001013298 0.000439942 0.003140148 0.001942980 -0.000139354 -0.002551432 -0.002304971 -0.002659403 0.001993542 0.003807225 -0.001361391 -0.000718378 -0.000915331 -0.000517108 -0.002687475 -0.002051898 0.004407412 -0.002110188 -0.000007270 0.000755797 0.001201343 0.000352289 0.001444626 -0.002578709 -0.001996718 0.000550075 0.004003049 0.001494108 0.001149459 -0.003895350 -0.000134025 0.001338945 -0.000929128 -0.001525422 -0.002620870 0.001869615 0.000853878 -0.000580029 -0.000026526 0.000561904 -0.001292137 -0.000134025 -0.002414750 -0.001241120 -0.000584718 -0.000622934 0.003041113 0.004085632 0.000289792 -0.001429617 -0.001913492 0.000362844 -0.003533883 -0.002254387 0.001535619 0.002664682 0.007480474 -0.002683634 0.002174516 -0.006258006 -0.000569513 0.003864208 0.002709931 0.002000741 -0.008767544 0.008767544 0.002456999 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.029506829452 -860.029507669901 -0.000000840449 -860.029507647153 0.000000022749 -860.029507699018 -0.000000051866 -860.029507699191 -0.000000000173 -860.029507699330 -0.000000000139 -860.029507699324 0.000000000006 -860.029507699 7 8.574094021548e+02 -3.689156202222e+03 1.147105971214e+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) PT13242.400S Tue Apr 25 00:57:27 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 -0.666993 0.489756 0.447532 0.426343 -0.540129 0.266055 -0.968885 0.458772 0.300084 0.328918 -0.643026 0.269257 -0.633089 0.267607 0.305099 -0.718872 0.422986 0.372102 -0.613938 0.265658 0.349398 1.015328 -0.427389 -0.341273 -0.431300 -0.00000 -24.65833 -24.63964 -24.63683 -19.19436 -19.17256 -19.15428 -19.15426 -19.14935 -19.14874 -19.14149 -6.86217 -1.20281 -1.16128 -1.15465 -1.10213 -1.06288 -1.05036 -1.04076 -1.03647 -1.03320 -1.02302 -0.60039 -0.59328 -0.59137 -0.58308 -0.56961 -0.56220 -0.56112 -0.54913 -0.53022 -0.50730 -0.50144 -0.46358 -0.46068 -0.44522 -0.43985 -0.43348 -0.41701 -0.41532 -0.41103 -0.40487 -0.39349 -0.38613 -0.37280 -0.36771 -0.36616 -0.35640 -0.35065 -0.34618 -0.34443 -0.33334 -0.02590 -0.00147 0.01196 0.02838 0.04290 0.04769 0.07058 0.07975 0.09198 0.09939 0.10626 0.11334 0.11975 0.12553 0.13162 0.13620 0.14320 0.14935 0.15490 0.15780 0.16701 0.17450 0.18261 0.18630 0.19584 0.20948 0.21523 0.21848 0.22517 0.22711 0.23154 0.23647 0.23721 0.24393 0.24650 0.25272 0.26310 0.27082 0.27718 0.28355 0.28651 0.29266 0.29481 0.29985 0.30925 0.32357 0.32560 0.32799 0.35193 0.36009 0.36219 0.38400 0.39136 0.39564 0.42006 0.43352 0.44547 0.45182 0.46552 0.47597 0.48085 0.48949 0.50229 0.50373 0.50932 0.53562 0.54004 0.55109 0.55512 0.56182 0.57100 0.59671 0.60043 0.60918 0.61716 0.62976 0.64365 0.66717 0.67181 0.78781 0.89604 0.91944 0.93203 0.93569 0.94474 0.96420 0.97425 0.98005 0.98671 1.00216 1.01568 1.02358 1.02871 1.04522 1.04699 1.05678 1.07056 1.08343 1.08938 1.10832 1.12481 1.13265 1.17370 1.20100 1.22504 1.24296 1.25277 1.26944 1.27915 1.29262 1.31185 1.31595 1.33835 1.35225 1.35450 1.36377 1.37210 1.39003 1.39428 1.40661 1.41550 1.41859 1.43664 1.44619 1.45452 1.46223 1.47980 1.48510 1.49697 1.50825 1.52026 1.52793 1.55311 1.55571 1.58117 1.59793 1.61752 1.64501 1.65119 1.66785 1.67369 1.69109 1.71228 1.75136 1.75464 1.78184 1.81117 1.81778 1.84278 1.96305 1.98975 2.01363 2.02969 2.03280 2.04140 2.05270 2.14061 2.14438 2.17703 2.19710 2.23013 2.24874 2.27273 2.28016 2.30582 2.34262 2.38147 2.39966 2.43158 2.44035 2.45811 2.50924 2.54911 2.61023 2.63540 2.64697 2.66804 2.69199 2.70611 2.73653 2.75545 2.77150 2.85648 2.92040 3.05271 3.06485 3.07973 3.09774 3.10889 3.11915 3.12303 3.13629 3.14795 3.15947 3.16431 3.17995 3.19082 3.27235 3.28005 3.28512 3.30298 3.30963 3.32400 3.33950 3.49239 3.49891 3.64649 3.67061 3.69277 3.69394 3.71603 3.78173 3.79766 3.81074 3.82106 3.82725 3.83842 3.85456 3.85515 3.87341 3.88556 3.89221 3.89938 3.90923 3.91533 3.92238 3.95194 3.99705 4.09011 4.23264 4.24519 4.35614 4.63812 4.66637 4.94507 4.96440 4.99009 5.01348 5.02133 5.05360 5.16971 5.29043 5.33073 5.34770 5.38181 5.40564 5.43931 5.54645 5.60230 5.61271 5.62758 5.66447 5.66730 5.69849 5.74149 6.33236 6.34354 6.35869 6.40819 6.42286 6.45837 6.51484 6.59259 6.65001 14.54868 49.84550 49.86105 49.88152 49.88772 49.90966 49.93713 49.95750 66.83442 66.84985 66.86806 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 -0.624219 0.477626 0.450647 0.402291 -0.592863 0.266415 -0.976220 0.429775 0.338208 0.333302 -0.604895 0.272543 -0.614198 0.262171 0.305674 -0.685788 0.398197 0.360165 -0.641721 0.282206 0.348209 1.024458 -0.463236 -0.323548 -0.425200 -0.00000 9.04042929e-01 8.17992557e-01 -5.58384993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2978 2.0791 -1.4193 3.4084 -63.4236 -79.1361 -62.2159 0.2751 -8.4946 -8.3560 4.8349 -10.8776 6.0426 0.2751 -8.4946 -8.3560 34.7564 -14.5787 -34.1810 5.7528 31.6397 -1.5526 -7.1705 6.2091 -14.6390 11.5799 -1256.3609 -956.4906 -504.7625 88.4787 -43.7507 -26.4698 -40.6870 -52.0418 -24.1882 -449.3316 -341.7628 -232.8716 -48.3040 11.0165 24.8204 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0295077 2.969E-9 2.456E-5 -0.8201613,-2.2406346,3.0607959,-8.7765665,-2.3772297,6.1291846 C01 [X(B1F3H14O7)] 1.0847839 -0.2399042 -0.7509255 -0.000025743 0.000033698 0.000011296 0.000001057 -0.000030700 0.000010840 0.000021845 0.000001342 -0.000015756 -0.000012526 0.000005189 0.000028125 -0.000023052 0.000034766 0.000026141 0.000017091 -0.000021725 -0.000008497 0.000000353 -0.000003256 0.000011903 0.000018765 0.000003606 0.000002369 0.000009059 -0.000001676 -0.000004836 0.000012955 0.000017599 -0.000002690 0.000010244 0.000020080 -0.000034733 -0.000001720 -0.000009381 0.000009102 -0.000035383 0.000006108 -0.000014729 0.000001959 -0.000003964 0.000005618 -0.000006284 0.000007527 -0.000001568 -0.000011184 -0.000007358 0.000043547 -0.000006411 -0.000018896 -0.000020793 0.000005379 0.000001920 -0.000033522 -0.000029831 0.000004748 -0.000009059 0.000007406 -0.000004900 -0.000006607 0.000064444 -0.000021780 0.000011023 -0.000121495 -0.000018308 0.000022568 0.000039846 -0.000016967 0.000010184 0.000061190 0.000017379 -0.000031308 0.000002037 0.000004950 -0.000008619 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:1.0712,1.4448,1.2072;1.3263,.5648,1.6901;1.4573,1.4175,.2374;2.2015,-1.3001,1.7696;-.6203,2.4545,-1.9054;-1.1137,2.0663,-2.6355;-1.4186,1.2438,.5573;.0657,1.42,1.07;-1.0764,2.1254,-1.1086;-2.1165,1.6136,1.1076;1.5459,-.7929,2.2999;.7016,-1.239,2.1408;1.1337,-1.4312,-1.4315;.3581,-1.3741,-.8364;.8186,-1.858,-2.2351;1.7591,1.3202,-1.2131;1.0095,1.7995,-1.6389;1.6443,.3862,-1.4716;3.0521,-2.1163,.4638;3.9791,-2.0323,.2242;2.5275,-1.9959,-.3503;-1.7748,-.1431,.1464;-.6693,-1.0002,.5479;-2.94,-.5435,.7626;-1.8353,-.2124,-1.2517; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF12 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:1.0712,1.4448,1.2072;1.3263,.5648,1.6901;1.4573,1.4175,.2374;2.2015,-1.3001,1.7696;-.6203,2.4545,-1.9054;-1.1137,2.0663,-2.6355;-1.4186,1.2438,.5573;.0657,1.42,1.07;-1.0764,2.1254,-1.1086;-2.1165,1.6136,1.1076;1.5459,-.7929,2.2999;.7016,-1.239,2.1408;1.1337,-1.4312,-1.4315;.3581,-1.3741,-.8364;.8186,-1.858,-2.2351;1.7591,1.3202,-1.2131;1.0095,1.7995,-1.6389;1.6443,.3862,-1.4716;3.0521,-2.1163,.4638;3.9791,-2.0323,.2242;2.5275,-1.9959,-.3503;-1.7748,-.1431,.1464;-.6693,-1.0002,.5479;-2.94,-.5435,.7626;-1.8353,-.2124,-1.2517; Optimization 7H2O-BF3/ CONF12 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/CONF12/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 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 12 14 15 21 23 17 18 20 21 23 24 25 1.0357 1.0441 1.0151 1.5045 1.4848 0.9841 1.7592 0.9629 0.9753 1.7766 1.5802 0.9626 1.4897 0.968 0.9793 0.9629 1.8522 1.7639 0.9864 0.9759 0.9612 0.9759 1.4553 1.3776 1.4011 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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 5 4 4 20 13 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 21 22 22 22 22 22 22 23 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 16 20 21 21 19 23 24 25 24 25 25 22 108.6488 106.6301 103.8926 104.1126 115.7947 100.4878 116.9165 114.701 109.998 110.1128 102.8257 104.7751 105.8952 105.0142 126.7443 103.6141 107.3149 105.1525 160.2305 127.6467 107.5856 107.4358 158.2834 106.8935 110.4544 109.369 110.3596 106.1958 113.2935 110.5343 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 11 1 13 1 1 11 1 13 2 3 4 8 14 2 3 4 8 14 11 16 19 7 23 11 16 19 7 23 13 4 3 12 3 13 4 3 12 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.1183 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 181.7265 169.1675 178.7718 164.5755 185.5579 169.2676 192.1538 192.6 189.5509 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 2 2 3 3 3 3 8 8 2 2 8 8 6 2 2 12 12 6 9 8 8 8 10 10 10 15 21 14 15 3 18 4 20 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 11 11 11 11 5 5 7 7 7 7 7 7 13 13 13 13 16 16 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 19 19 19 19 17 17 22 22 22 22 22 22 23 23 21 21 17 17 21 21 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 17 20 21 20 21 16 16 23 24 25 23 24 25 22 22 19 19 5 5 13 13 14 14 14 96.1108 -36.8244 -151.9779 75.087 13.5294 -96.4109 122.9569 13.0166 143.0596 33.8934 32.0922 -77.074 120.1891 73.9068 -52.4106 179.547 53.2295 -111.4283 -0.0279 8.9122 129.0011 -105.6545 -125.3268 -5.2379 120.1065 -60.4585 161.458 -28.2722 -151.9217 -29.6811 82.8287 -0.7814 -141.2371 -101.1052 138.7451 15.5833 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. 0.00042 0.00046 0.00120 0.00187 0.00243 0.00318 0.00476 0.00607 0.00652 0.00701 0.00797 0.00993 0.01108 0.01206 0.01275 0.01419 0.01533 0.01646 0.01711 0.01859 0.01999 0.02146 0.02193 0.02481 0.02793 0.03049 0.03152 0.03336 0.03606 0.03859 0.04259 0.04294 0.04809 0.05420 0.06103 0.06578 0.07370 0.07562 0.07890 0.08335 0.08860 0.10102 0.10510 0.11425 0.13086 0.14554 0.16279 0.16984 0.22465 0.24297 0.26688 0.29685 0.33290 0.34278 0.37979 0.40075 0.45336 0.45692 0.46602 0.47406 0.47795 0.48989 0.51611 0.53647 0.53801 0.53861 0.54334 0.63578 1.08956 Angle between quadratic step and forces= 71.70 degrees. 1 2 3 0.00258918 0.00000981 0.00000000 0.00000956 0.00000191 0.00000191 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 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 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 1.95718 1.97314 1.91834 2.84301 2.80591 1.85959 3.32438 1.81970 1.84303 3.35732 2.98609 1.81907 2.81506 1.82933 1.85063 1.81959 3.50019 3.33333 1.86394 1.84413 1.81635 1.84417 2.75018 2.60326 2.64768 1.89628 1.86105 1.81327 1.81711 2.02100 1.75384 2.04058 2.00191 1.91983 1.92183 1.79465 1.82867 1.84822 1.83284 2.21211 1.80841 1.87300 1.83526 2.79655 2.22786 1.87772 1.87511 2.76257 1.86564 1.92779 1.90885 1.92614 1.85347 1.97734 1.92919 3.05639 3.17173 2.95253 3.12016 2.87238 3.23860 2.95428 3.35372 3.36150 3.30829 1.67745 -0.64271 -2.65251 1.31051 0.23613 -1.68269 2.14600 0.22718 2.49686 0.59155 0.56011 -1.34519 2.09770 1.28992 -0.91474 3.13369 0.92903 -1.94479 -0.00049 0.15555 2.25149 -1.84402 -2.18736 -0.09142 2.09625 -1.05520 2.81797 -0.49344 -2.65153 -0.51803 1.44563 -0.01364 -2.46505 -1.76462 2.42156 0.27198 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00007 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00028 -0.00018 -0.00039 -0.00082 -0.00016 0.00098 0.00009 -0.00002 0.00010 0.00077 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00399 -0.00050 0.00009 0.00003 -0.00000 -0.00020 0.00030 -0.00033 0.00016 -0.00037 -0.00022 -0.00011 -0.00082 -0.00460 -0.00093 0.00016 0.00028 0.00030 0.00096 0.00035 0.00002 -0.00015 -0.00038 0.00095 0.00034 0.00082 -0.00008 0.00054 0.00225 0.00187 0.00019 -0.00340 -0.00020 0.00022 0.00003 0.00003 -0.00008 -0.00002 0.00091 0.00006 -0.00005 0.00018 -0.00022 0.00077 -0.00003 0.00002 0.00070 0.00016 -0.00161 0.00086 -0.00008 0.00029 -0.00065 0.00088 0.00037 0.00055 0.00003 -0.00126 -0.00154 -0.00086 -0.00114 -0.00569 0.00653 0.00130 0.00705 0.00182 0.00804 0.00474 0.00003 0.00006 0.00021 -0.00077 -0.00073 -0.00058 0.00207 0.00086 0.00268 0.00253 -0.00100 0.00000 -0.00361 -0.00850 -0.00012 -0.00028 -0.00022 0.00009 0.00028 -0.00018 -0.00039 -0.00082 -0.00016 0.00098 0.00009 -0.00002 0.00010 0.00077 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00399 -0.00050 0.00009 0.00003 -0.00000 -0.00020 0.00030 -0.00033 0.00016 -0.00037 -0.00022 -0.00010 -0.00083 -0.00460 -0.00093 0.00016 0.00028 0.00030 0.00096 0.00035 0.00002 -0.00015 -0.00038 0.00095 0.00034 0.00082 -0.00008 0.00054 0.00224 0.00186 0.00018 -0.00340 -0.00020 0.00022 0.00003 0.00003 -0.00008 -0.00002 0.00091 0.00006 -0.00005 0.00018 -0.00022 0.00077 -0.00003 0.00002 0.00070 0.00016 -0.00161 0.00086 -0.00008 0.00029 -0.00065 0.00088 0.00037 0.00055 0.00004 -0.00126 -0.00154 -0.00086 -0.00114 -0.00569 0.00653 0.00130 0.00706 0.00182 0.00803 0.00474 0.00003 0.00006 0.00021 -0.00077 -0.00073 -0.00058 0.00207 0.00086 0.00268 0.00253 -0.00100 0.00000 -0.00361 -0.00849 -0.00012 -0.00028 -0.00022 1.95727 1.97342 1.91816 2.84262 2.80509 1.85944 3.32536 1.81979 1.84301 3.35743 2.98686 1.81906 2.81510 1.82934 1.85063 1.81959 3.50418 3.33282 1.86403 1.84416 1.81635 1.84397 2.75047 2.60293 2.64784 1.89590 1.86083 1.81316 1.81628 2.01640 1.75291 2.04073 2.00219 1.92012 1.92279 1.79500 1.82869 1.84807 1.83247 2.21306 1.80875 1.87382 1.83518 2.79709 2.23010 1.87959 1.87529 2.75917 1.86544 1.92801 1.90888 1.92617 1.85339 1.97732 1.93010 3.05645 3.17167 2.95271 3.11994 2.87316 3.23856 2.95429 3.35442 3.36166 3.30668 1.67831 -0.64279 -2.65222 1.30987 0.23701 -1.68232 2.14655 0.22722 2.49560 0.59001 0.55926 -1.34633 2.09201 1.29645 -0.91344 3.14074 0.93085 -1.93676 0.00425 0.15558 2.25156 -1.84381 -2.18813 -0.09215 2.09567 -1.05313 2.81884 -0.49076 -2.64901 -0.51904 1.44564 -0.01725 -2.47355 -1.76474 2.42128 0.27176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000014 0.016933 0.002587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.355300e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 824.6388678635 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) -0.0275467102 0.000000 1.035695 0.000000 1.044141 1.689524 0.000000 3.021267 2.061535 3.207276 0.000000 3.683603 4.504188 3.159664 5.963649 0.000000 4.463925 5.188350 3.909588 6.459743 0.962946 0.000000 2.581048 3.046082 2.898807 4.587606 2.857922 3.311100 0.000000 1.015144 1.644681 1.621648 3.528423 3.223942 3.942035 1.580173 0.000000 3.230815 4.005104 2.955051 5.546387 0.975289 1.528541 1.915571 2.558940 0.000000 3.193709 3.645835 3.683387 5.251008 3.467456 3.901398 0.962612 2.191059 2.500981 0.000000 2.535069 1.504457 3.024510 0.984055 5.737827 6.293411 3.996609 2.932642 5.197171 4.541574 0.000000 2.865502 1.961397 3.354286 1.546394 5.635749 6.085576 3.628676 2.936202 5.003939 4.140884 0.968038 0.000000 3.903578 3.710152 3.317420 3.377059 4.289519 4.328172 4.198224 3.940477 4.199793 5.126544 3.808008 3.603527 0.000000 3.553972 3.328590 3.186591 3.192948 4.093676 4.152023 3.457181 3.395062 3.791860 4.339198 3.403679 3.000025 0.979309 0.000000 4.777174 4.640511 4.153332 4.273311 4.558184 4.392542 4.735365 4.715462 4.552765 5.642725 4.714837 4.421057 0.962887 1.550069 0.000000 2.519259 3.030931 1.484824 3.994756 2.725337 3.291331 3.638363 2.844338 2.949430 4.526761 4.105139 4.349363 2.829995 3.060031 3.468360 0.000000 2.868777 3.564688 1.966484 4.758794 1.776619 2.360621 3.320785 2.893618 2.176779 4.165245 4.745804 4.859426 3.239750 3.337684 3.710687 0.986355 0.000000 2.936867 3.182676 2.004879 3.695883 3.097518 3.432794 3.772698 3.165544 3.249432 4.722525 3.952806 4.071865 1.888185 2.270794 2.510157 0.975874 1.558342 0.000000 4.142182 3.416152 3.883604 1.759187 6.323903 6.667356 5.593354 4.668087 6.124416 6.406287 2.718707 3.017738 2.782382 3.082031 3.512673 4.036495 4.891521 3.462683 0.000000 4.638114 3.991345 4.273272 2.466605 6.769131 7.135346 6.322861 5.286605 6.679862 7.157442 3.430066 3.878756 3.346473 3.830119 4.008345 4.270064 5.193489 3.765125 0.961171 0.000000 4.047860 3.487588 3.625256 2.254880 5.668669 5.914622 5.185699 4.443684 5.527089 6.059801 3.071595 3.180066 1.852223 2.308590 2.547901 3.511636 4.286062 2.777052 0.975892 1.561516 0.000000 3.427269 3.535616 3.590258 4.447970 3.505708 3.613492 1.489667 2.585225 2.684906 2.031386 4.010813 3.363247 3.550825 2.651472 3.916424 4.059254 3.835773 3.819460 5.224246 6.056584 4.710608 0.000000 3.072772 2.781373 3.234815 3.134339 4.237444 4.442403 2.365816 2.582626 3.560762 3.039687 2.831874 2.115166 2.711919 1.763921 3.270278 3.792394 3.929217 3.369454 3.886017 4.772561 3.466690 1.455330 0.000000 4.498921 4.504363 4.843259 5.293525 4.635404 4.657626 2.356086 3.603256 3.754641 2.334559 4.748489 3.955291 4.711386 3.758171 4.984137 5.427510 5.182210 5.183801 6.202216 7.097877 5.765589 1.377584 2.326099 0.000000 4.152121 4.387879 3.964250 5.158187 3.002692 2.761947 2.359361 3.415932 2.462110 2.996573 4.937911 4.358772 3.214448 2.516493 3.273899 3.907673 3.505826 3.537562 5.518490 6.268738 4.798717 1.401092 2.284405 2.321054 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:.5627,.5377,1.9816;1.2529,-.2083,1.782;.7138,1.3212,1.3083;2.8152,-1.0282,.7158;-2.0036,2.4389,.1461;-2.4332,2.4553,-.7155;-1.6975,-.2629,1.0262;-.3472,.1678,1.725;-2.1057,1.5162,.4453;-2.354,-.6994,1.5785;2.1352,-1.3481,1.3512;1.5377,-1.8934,.8195;1.2544,.4995,-1.86;.6674,-.194,-1.4946;.9835,.6184,-2.7763;.7187,2.3366,.2249;-.2326,2.5793,.1298;.9485,1.8758,-.604;3.6336,-.3098,-.6658;4.3708,.3069,-.6559;2.949,.0623,-1.2533;-1.5266,-1.0116,-.2502;-.1088,-1.3153,-.3758;-2.2657,-2.1739,-.2293;-1.8434,-.1728,-1.3269; 0.8196032 0.5527288 0.4758352 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= 1.32D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029507699327 -860.029507699 1 8.574094036396e+02 -3.689156195155e+03 1.147105962663e+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= 3.59D+01 1.03D+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= 2.66D+00 2.40D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.76D-02 2.01D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.37D-04 1.20D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.11D-07 3.31D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.86D-10 1.23D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.58D-13 3.01D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.40D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.687 -0.309 73.338 -0.887 -2.897 70.588 91.935 1.627 87.788 0.152 -3.984 87.483 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4132.899S Tue Apr 25 01:06:15 2023 -24.65833 -24.63964 -24.63683 -19.19436 -19.17256 -19.15428 -19.15426 -19.14935 -19.14874 -19.14149 -6.86217 -1.20281 -1.16128 -1.15465 -1.10213 -1.06288 -1.05036 -1.04076 -1.03647 -1.03320 -1.02302 -0.60039 -0.59328 -0.59137 -0.58308 -0.56961 -0.56220 -0.56112 -0.54913 -0.53022 -0.50730 -0.50144 -0.46358 -0.46068 -0.44522 -0.43985 -0.43348 -0.41701 -0.41532 -0.41103 -0.40487 -0.39349 -0.38613 -0.37280 -0.36771 -0.36616 -0.35640 -0.35065 -0.34618 -0.34443 -0.33334 -0.02590 -0.00147 0.01196 0.02838 0.04290 0.04769 0.07058 0.07975 0.09198 0.09939 0.10626 0.11334 0.11975 0.12553 0.13162 0.13620 0.14320 0.14935 0.15490 0.15780 0.16701 0.17450 0.18261 0.18630 0.19584 0.20948 0.21523 0.21848 0.22517 0.22711 0.23154 0.23647 0.23721 0.24393 0.24650 0.25272 0.26310 0.27082 0.27718 0.28355 0.28651 0.29266 0.29481 0.29985 0.30925 0.32357 0.32560 0.32799 0.35193 0.36009 0.36219 0.38400 0.39136 0.39564 0.42006 0.43352 0.44547 0.45182 0.46552 0.47597 0.48085 0.48949 0.50229 0.50373 0.50932 0.53562 0.54004 0.55109 0.55512 0.56182 0.57100 0.59671 0.60043 0.60918 0.61716 0.62976 0.64365 0.66717 0.67181 0.78781 0.89604 0.91944 0.93203 0.93569 0.94474 0.96420 0.97425 0.98005 0.98671 1.00216 1.01568 1.02358 1.02871 1.04522 1.04699 1.05678 1.07056 1.08343 1.08938 1.10832 1.12481 1.13265 1.17370 1.20100 1.22504 1.24296 1.25277 1.26944 1.27915 1.29262 1.31185 1.31595 1.33835 1.35225 1.35450 1.36377 1.37210 1.39003 1.39428 1.40661 1.41550 1.41859 1.43664 1.44619 1.45452 1.46223 1.47980 1.48510 1.49697 1.50825 1.52026 1.52793 1.55311 1.55571 1.58117 1.59793 1.61752 1.64501 1.65119 1.66785 1.67369 1.69109 1.71228 1.75136 1.75464 1.78184 1.81117 1.81778 1.84278 1.96305 1.98975 2.01363 2.02969 2.03280 2.04140 2.05270 2.14061 2.14438 2.17703 2.19710 2.23013 2.24874 2.27273 2.28016 2.30582 2.34262 2.38147 2.39966 2.43158 2.44035 2.45811 2.50924 2.54911 2.61023 2.63540 2.64697 2.66804 2.69199 2.70611 2.73653 2.75545 2.77150 2.85648 2.92040 3.05271 3.06485 3.07973 3.09774 3.10889 3.11915 3.12303 3.13629 3.14795 3.15947 3.16431 3.17995 3.19082 3.27235 3.28005 3.28512 3.30298 3.30963 3.32400 3.33950 3.49239 3.49891 3.64649 3.67061 3.69277 3.69393 3.71603 3.78173 3.79766 3.81074 3.82106 3.82725 3.83842 3.85456 3.85515 3.87341 3.88556 3.89221 3.89938 3.90923 3.91533 3.92238 3.95194 3.99705 4.09011 4.23264 4.24519 4.35614 4.63812 4.66637 4.94507 4.96440 4.99009 5.01348 5.02133 5.05360 5.16970 5.29043 5.33073 5.34770 5.38181 5.40564 5.43931 5.54645 5.60230 5.61271 5.62758 5.66447 5.66730 5.69849 5.74149 6.33236 6.34354 6.35869 6.40819 6.42286 6.45837 6.51484 6.59259 6.65001 14.54868 49.84550 49.86105 49.88152 49.88772 49.90966 49.93713 49.95750 66.83442 66.84985 66.86806 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 -0.624220 0.477626 0.450647 0.402291 -0.592863 0.266415 -0.976220 0.429775 0.338208 0.333302 -0.604895 0.272543 -0.614198 0.262171 0.305674 -0.685788 0.398197 0.360165 -0.641721 0.282206 0.348209 1.024458 -0.463236 -0.323548 -0.425200 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 0.733829 0.011760 -0.642918 0.069940 -0.046352 0.072573 -0.011305 1.024458 -0.463236 -0.323548 -0.425200 -0.00000 9.04042845e-01 8.17992758e-01 -5.58384977e-01 8.06872537e+01 -3.09464784e-01 7.33381852e+01 -8.87165816e-01 -2.89738931e+00 7.05883723e+01 -3.5389 -0.0007 -0.0003 0.0006 0.8938 5.6730 41.1645 43.5462 59.4569 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 41.1493 43.5441 59.4562 61.4511 70.9874 84.7105 97.4333 115.8223 126.6821 149.2227 179.4944 186.7623 189.7814 226.5359 232.8444 238.7259 253.4945 258.2542 331.8348 338.4618 356.2982 362.7396 382.5850 389.3498 421.2745 434.2842 441.2135 484.2812 491.0622 505.5351 520.9415 569.3044 609.2204 682.3262 708.8784 725.1225 736.6781 799.1105 832.8750 884.0615 907.5299 951.7860 987.5070 1020.0772 1038.8288 1082.6200 1233.0883 1438.5624 1635.4608 1652.2834 1659.1276 1702.4029 1709.2537 1806.1428 1817.8536 2368.2121 2583.7025 2949.0529 3417.8863 3458.8070 3551.6176 3592.4771 3626.6414 3640.1334 3788.0815 3861.9724 3869.9641 3872.1883 3893.2784 7.8113 4.7350 5.0409 5.1773 6.0643 6.8732 7.0193 4.9445 7.4398 4.3490 3.4586 1.4107 4.2766 4.6151 3.6294 5.2152 1.9254 4.4833 1.4406 2.8646 4.3936 4.3162 1.6080 2.6426 1.2316 1.1295 1.1592 1.2238 5.5496 7.8930 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0295077 1.131E-9 2.456E-5 0.1907745 0.210579 -859.8189287 -859.8179846 -859.8863259 -0.8201614,-2.2406353,3.0607967,-8.7765674,-2.3772289,6.1291849 C01 [X(B1F3H14O7)] 1.0847839 -0.239904 -0.7509256 -0.9673579 0.1019335 0.0116045 0.143518 -0.8303798 0.2239231 -0.0197967 0.2360878 -1.0918474 0.3330294 -0.209327 0.1556687 -0.2713243 1.1055547 -0.4524935 0.1836666 -0.4089406 0.529921 0.359283 0.0399221 -0.3014121 0.0249193 0.2754238 0.0269477 -0.2649705 -0.0267474 1.288098 0.5236366 -0.2189461 -0.1952141 -0.1867334 0.3742686 0.1197387 -0.2038171 0.1590998 0.520782 -0.6969095 0.20034 0.0097115 0.1753376 -0.6470671 0.1735455 0.0181404 0.1629749 -0.7098575 0.2403458 -0.056934 -0.0311897 -0.0609208 0.3054913 -0.0790235 0.0053282 -0.0437591 0.3109871 -0.9570542 -0.1335964 -0.1111025 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0.000017090 -0.000021729 -0.000008501 0.000000351 -0.000003259 0.000011907 0.000018733 0.000003599 0.000002359 0.000009062 -0.000001672 -0.000004839 0.000012961 0.000017596 -0.000002696 0.000010237 0.000020083 -0.000034755 -0.000001704 -0.000009377 0.000009108 -0.000035373 0.000006102 -0.000014740 0.000001949 -0.000003962 0.000005628 -0.000006281 0.000007529 -0.000001567 -0.000011192 -0.000007338 0.000043550 -0.000006404 -0.000018899 -0.000020789 0.000005376 0.000001907 -0.000033523 -0.000029815 0.000004739 -0.000009038 0.000007409 -0.000004898 -0.000006605 0.000064425 -0.000021774 0.000011000 -0.000121488 -0.000018292 0.000022544 0.000039849 -0.000016972 0.000010187 0.000061180 0.000017375 -0.000031301 0.000002039 0.000004950 -0.000008603 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:1.0712,1.4448,1.2072;1.3263,.5648,1.6901;1.4573,1.4175,.2374;2.2015,-1.3001,1.7696;-.6203,2.4545,-1.9054;-1.1137,2.0663,-2.6355;-1.4186,1.2438,.5573;.0657,1.42,1.07;-1.0764,2.1254,-1.1086;-2.1165,1.6136,1.1076;1.5459,-.7929,2.2999;.7016,-1.239,2.1408;1.1337,-1.4312,-1.4315;.3581,-1.3741,-.8364;.8186,-1.858,-2.2351;1.7591,1.3202,-1.2131;1.0095,1.7995,-1.6389;1.6443,.3862,-1.4716;3.0521,-2.1163,.4638;3.9791,-2.0323,.2242;2.5275,-1.9959,-.3503;-1.7748,-.1431,.1464;-.6693,-1.0002,.5479;-2.94,-.5435,.7626;-1.8353,-.2124,-1.2517; Gaussian 16 25-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:1.0712,1.4448,1.2072;1.3263,.5648,1.6901;1.4573,1.4175,.2374;2.2015,-1.3001,1.7696;-.6203,2.4545,-1.9054;-1.1137,2.0663,-2.6355;-1.4186,1.2438,.5573;.0657,1.42,1.07;-1.0764,2.1254,-1.1086;-2.1165,1.6136,1.1076;1.5459,-.7929,2.2999;.7016,-1.239,2.1408;1.1337,-1.4312,-1.4315;.3581,-1.3741,-.8364;.8186,-1.858,-2.2351;1.7591,1.3202,-1.2131;1.0095,1.7995,-1.6389;1.6443,.3862,-1.4716;3.0521,-2.1163,.4638;3.9791,-2.0323,.2242;2.5275,-1.9959,-.3503;-1.7748,-.1431,.1464;-.6693,-1.0002,.5479;-2.94,-.5435,.7626;-1.8353,-.2124,-1.2517; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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/ CONF12 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 51 824.6388678635 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) -0.0275467102 0.000000 1.035695 0.000000 1.044141 1.689524 0.000000 3.021267 2.061535 3.207276 0.000000 3.683603 4.504188 3.159664 5.963649 0.000000 4.463925 5.188350 3.909588 6.459743 0.962946 0.000000 2.581048 3.046082 2.898807 4.587606 2.857922 3.311100 0.000000 1.015144 1.644681 1.621648 3.528423 3.223942 3.942035 1.580173 0.000000 3.230815 4.005104 2.955051 5.546387 0.975289 1.528541 1.915571 2.558940 0.000000 3.193709 3.645835 3.683387 5.251008 3.467456 3.901398 0.962612 2.191059 2.500981 0.000000 2.535069 1.504457 3.024510 0.984055 5.737827 6.293411 3.996609 2.932642 5.197171 4.541574 0.000000 2.865502 1.961397 3.354286 1.546394 5.635749 6.085576 3.628676 2.936202 5.003939 4.140884 0.968038 0.000000 3.903578 3.710152 3.317420 3.377059 4.289519 4.328172 4.198224 3.940477 4.199793 5.126544 3.808008 3.603527 0.000000 3.553972 3.328590 3.186591 3.192948 4.093676 4.152023 3.457181 3.395062 3.791860 4.339198 3.403679 3.000025 0.979309 0.000000 4.777174 4.640511 4.153332 4.273311 4.558184 4.392542 4.735365 4.715462 4.552765 5.642725 4.714837 4.421057 0.962887 1.550069 0.000000 2.519259 3.030931 1.484824 3.994756 2.725337 3.291331 3.638363 2.844338 2.949430 4.526761 4.105139 4.349363 2.829995 3.060031 3.468360 0.000000 2.868777 3.564688 1.966484 4.758794 1.776619 2.360621 3.320785 2.893618 2.176779 4.165245 4.745804 4.859426 3.239750 3.337684 3.710687 0.986355 0.000000 2.936867 3.182676 2.004879 3.695883 3.097518 3.432794 3.772698 3.165544 3.249432 4.722525 3.952806 4.071865 1.888185 2.270794 2.510157 0.975874 1.558342 0.000000 4.142182 3.416152 3.883604 1.759187 6.323903 6.667356 5.593354 4.668087 6.124416 6.406287 2.718707 3.017738 2.782382 3.082031 3.512673 4.036495 4.891521 3.462683 0.000000 4.638114 3.991345 4.273272 2.466605 6.769131 7.135346 6.322861 5.286605 6.679862 7.157442 3.430066 3.878756 3.346473 3.830119 4.008345 4.270064 5.193489 3.765125 0.961171 0.000000 4.047860 3.487588 3.625256 2.254880 5.668669 5.914622 5.185699 4.443684 5.527089 6.059801 3.071595 3.180066 1.852223 2.308590 2.547901 3.511636 4.286062 2.777052 0.975892 1.561516 0.000000 3.427269 3.535616 3.590258 4.447970 3.505708 3.613492 1.489667 2.585225 2.684906 2.031386 4.010813 3.363247 3.550825 2.651472 3.916424 4.059254 3.835773 3.819460 5.224246 6.056584 4.710608 0.000000 3.072772 2.781373 3.234815 3.134339 4.237444 4.442403 2.365816 2.582626 3.560762 3.039687 2.831874 2.115166 2.711919 1.763921 3.270278 3.792394 3.929217 3.369454 3.886017 4.772561 3.466690 1.455330 0.000000 4.498921 4.504363 4.843259 5.293525 4.635404 4.657626 2.356086 3.603256 3.754641 2.334559 4.748489 3.955291 4.711386 3.758171 4.984137 5.427510 5.182210 5.183801 6.202216 7.097877 5.765589 1.377584 2.326099 0.000000 4.152121 4.387879 3.964250 5.158187 3.002692 2.761947 2.359361 3.415932 2.462110 2.996573 4.937911 4.358772 3.214448 2.516493 3.273899 3.907673 3.505826 3.537562 5.518490 6.268738 4.798717 1.401092 2.284405 2.321054 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:.5627,.5377,1.9816;1.2529,-.2083,1.782;.7138,1.3212,1.3083;2.8152,-1.0282,.7158;-2.0036,2.4389,.1461;-2.4332,2.4553,-.7155;-1.6975,-.2629,1.0262;-.3472,.1678,1.725;-2.1057,1.5162,.4453;-2.354,-.6994,1.5785;2.1352,-1.3481,1.3512;1.5377,-1.8934,.8195;1.2544,.4995,-1.86;.6674,-.194,-1.4946;.9835,.6184,-2.7763;.7187,2.3366,.2249;-.2326,2.5793,.1298;.9485,1.8758,-.604;3.6336,-.3098,-.6658;4.3708,.3069,-.6559;2.949,.0623,-1.2533;-1.5266,-1.0116,-.2502;-.1088,-1.3153,-.3758;-2.2657,-2.1739,-.2293;-1.8434,-.1728,-1.3269; 0.8196032 0.5527288 0.4758352 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= 1.32D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029507699328 -860.029507699 1 8.574094014668e+02 -3.689156194684e+03 1.147105964364e+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. PT50.200S Tue Apr 25 01:06:21 2023 -24.65833 -24.63964 -24.63683 -19.19436 -19.17256 -19.15428 -19.15426 -19.14935 -19.14874 -19.14149 -6.86217 -1.20281 -1.16128 -1.15465 -1.10213 -1.06288 -1.05036 -1.04076 -1.03647 -1.03320 -1.02302 -0.60039 -0.59328 -0.59137 -0.58308 -0.56961 -0.56220 -0.56112 -0.54913 -0.53022 -0.50730 -0.50144 -0.46358 -0.46068 -0.44522 -0.43985 -0.43348 -0.41701 -0.41532 -0.41103 -0.40487 -0.39349 -0.38613 -0.37280 -0.36771 -0.36616 -0.35640 -0.35065 -0.34618 -0.34443 -0.33334 -0.02590 -0.00147 0.01196 0.02838 0.04290 0.04769 0.07058 0.07975 0.09198 0.09939 0.10626 0.11334 0.11975 0.12553 0.13162 0.13620 0.14320 0.14935 0.15490 0.15780 0.16701 0.17450 0.18261 0.18630 0.19584 0.20948 0.21523 0.21848 0.22517 0.22711 0.23154 0.23647 0.23721 0.24393 0.24650 0.25272 0.26310 0.27082 0.27718 0.28355 0.28651 0.29266 0.29481 0.29985 0.30925 0.32357 0.32560 0.32799 0.35193 0.36009 0.36219 0.38400 0.39136 0.39564 0.42006 0.43352 0.44547 0.45182 0.46552 0.47597 0.48085 0.48949 0.50229 0.50373 0.50932 0.53562 0.54004 0.55109 0.55512 0.56182 0.57100 0.59671 0.60043 0.60918 0.61716 0.62976 0.64365 0.66717 0.67181 0.78781 0.89604 0.91944 0.93203 0.93569 0.94474 0.96420 0.97425 0.98005 0.98671 1.00216 1.01568 1.02358 1.02871 1.04522 1.04699 1.05678 1.07056 1.08343 1.08938 1.10832 1.12481 1.13265 1.17370 1.20100 1.22504 1.24296 1.25277 1.26944 1.27915 1.29262 1.31185 1.31595 1.33835 1.35225 1.35450 1.36377 1.37210 1.39003 1.39428 1.40661 1.41550 1.41859 1.43664 1.44619 1.45452 1.46223 1.47980 1.48510 1.49697 1.50825 1.52026 1.52793 1.55311 1.55571 1.58117 1.59793 1.61752 1.64501 1.65119 1.66785 1.67369 1.69109 1.71228 1.75136 1.75464 1.78184 1.81117 1.81778 1.84278 1.96305 1.98975 2.01363 2.02969 2.03280 2.04140 2.05270 2.14061 2.14438 2.17703 2.19710 2.23013 2.24874 2.27273 2.28016 2.30582 2.34262 2.38147 2.39966 2.43158 2.44035 2.45811 2.50924 2.54911 2.61023 2.63540 2.64697 2.66804 2.69199 2.70611 2.73653 2.75545 2.77150 2.85648 2.92040 3.05271 3.06485 3.07973 3.09774 3.10889 3.11915 3.12303 3.13629 3.14795 3.15947 3.16431 3.17995 3.19082 3.27235 3.28005 3.28512 3.30298 3.30963 3.32400 3.33950 3.49239 3.49891 3.64649 3.67061 3.69277 3.69394 3.71603 3.78173 3.79766 3.81074 3.82106 3.82725 3.83842 3.85456 3.85515 3.87341 3.88556 3.89221 3.89938 3.90923 3.91533 3.92238 3.95194 3.99705 4.09011 4.23264 4.24519 4.35614 4.63812 4.66637 4.94507 4.96440 4.99009 5.01348 5.02133 5.05360 5.16971 5.29043 5.33073 5.34770 5.38181 5.40564 5.43931 5.54645 5.60230 5.61271 5.62758 5.66447 5.66730 5.69849 5.74149 6.33236 6.34354 6.35869 6.40819 6.42286 6.45837 6.51484 6.59259 6.65001 14.54868 49.84550 49.86105 49.88152 49.88772 49.90966 49.93713 49.95750 66.83442 66.84985 66.86806 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 -0.624219 0.477626 0.450647 0.402291 -0.592863 0.266415 -0.976220 0.429775 0.338208 0.333302 -0.604895 0.272543 -0.614198 0.262171 0.305674 -0.685788 0.398197 0.360165 -0.641721 0.282206 0.348209 1.024458 -0.463236 -0.323548 -0.425200 -0.00000 2.2978 2.0791 -1.4193 3.4084 -63.4236 -79.1361 -62.2159 0.2751 -8.4946 -8.3560 4.8349 -10.8776 6.0426 0.2751 -8.4946 -8.3560 34.7564 -14.5787 -34.1810 5.7528 31.6397 -1.5526 -7.1705 6.2091 -14.6390 11.5799 -1256.3609 -956.4906 -504.7625 88.4787 -43.7507 -26.4698 -40.6870 -52.0418 -24.1882 -449.3316 -341.7628 -232.8716 -48.3040 11.0165 24.8204 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0295077 RMSD=1.382e-09 Dipole=1.0847839,-0.2399041,-0.7509254 Quadrupole=-0.8201613,-2.2406337,3.060795,-8.7765666,-2.37723,6.1291846 PG=C01 [X(B1F3H14O7)] 0 1.0711949025 1.4447826275 1.2072023754 0 1.3262808957 0.5647654346 1.6900741935 0 1.4572745325 1.4175257641 0.2374446788 0 2.2015230649 -1.3000554292 1.7695885772 0 -0.6203382501 2.4545364581 -1.9053599211 0 -1.1137414198 2.0663206069 -2.6355012349 0 -1.4185908075 1.243807203 0.5572905453 0 0.0656696386 1.419961695 1.0700145603 0 -1.0763933498 2.1254270289 -1.1085599867 0 -2.1164904318 1.6136280164 1.107554563 0 1.5458525295 -0.7929025407 2.2999240457 0 0.7015967331 -1.2390230261 2.1408451884 0 1.1336943609 -1.4311826143 -1.4315169073 0 0.3580637505 -1.3740667221 -0.8363851747 0 0.8186471491 -1.8579609391 -2.2351070086 0 1.7590627222 1.3201976601 -1.2131250502 0 1.0094916007 1.7995377506 -1.6388864537 0 1.6442895175 0.386212683 -1.4716369113 0 3.0520512308 -2.1162867716 0.4637904782 0 3.9790797586 -2.0322818224 0.2241831555 0 2.5275412366 -1.9959114362 -0.3503127142 0 -1.7747890778 -0.1430602852 0.1464007437 0 -0.6692923921 -1.0001954634 0.547875141 0 -2.9399782144 -0.5434680369 0.7626366172 0 -1.8353062207 -0.2124264886 -1.2516634171 Gaussian 16 25-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=checkguess=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:1.0712,1.4448,1.2072;1.3263,.5648,1.6901;1.4573,1.4175,.2374;2.2015,-1.3001,1.7696;-.6203,2.4545,-1.9054;-1.1137,2.0663,-2.6355;-1.4186,1.2438,.5573;.0657,1.42,1.07;-1.0764,2.1254,-1.1086;-2.1165,1.6136,1.1076;1.5459,-.7929,2.2999;.7016,-1.239,2.1408;1.1337,-1.4312,-1.4315;.3581,-1.3741,-.8364;.8186,-1.858,-2.2351;1.7591,1.3202,-1.2131;1.0095,1.7995,-1.6389;1.6443,.3862,-1.4716;3.0521,-2.1163,.4638;3.9791,-2.0323,.2242;2.5275,-1.9959,-.3503;-1.7748,-.1431,.1464;-.6693,-1.0002,.5479;-2.94,-.5435,.7626;-1.8353,-.2124,-1.2517; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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/ CONF12 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 51 824.6388678635 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) -0.0275467102 0.000000 1.035695 0.000000 1.044141 1.689524 0.000000 3.021267 2.061535 3.207276 0.000000 3.683603 4.504188 3.159664 5.963649 0.000000 4.463925 5.188350 3.909588 6.459743 0.962946 0.000000 2.581048 3.046082 2.898807 4.587606 2.857922 3.311100 0.000000 1.015144 1.644681 1.621648 3.528423 3.223942 3.942035 1.580173 0.000000 3.230815 4.005104 2.955051 5.546387 0.975289 1.528541 1.915571 2.558940 0.000000 3.193709 3.645835 3.683387 5.251008 3.467456 3.901398 0.962612 2.191059 2.500981 0.000000 2.535069 1.504457 3.024510 0.984055 5.737827 6.293411 3.996609 2.932642 5.197171 4.541574 0.000000 2.865502 1.961397 3.354286 1.546394 5.635749 6.085576 3.628676 2.936202 5.003939 4.140884 0.968038 0.000000 3.903578 3.710152 3.317420 3.377059 4.289519 4.328172 4.198224 3.940477 4.199793 5.126544 3.808008 3.603527 0.000000 3.553972 3.328590 3.186591 3.192948 4.093676 4.152023 3.457181 3.395062 3.791860 4.339198 3.403679 3.000025 0.979309 0.000000 4.777174 4.640511 4.153332 4.273311 4.558184 4.392542 4.735365 4.715462 4.552765 5.642725 4.714837 4.421057 0.962887 1.550069 0.000000 2.519259 3.030931 1.484824 3.994756 2.725337 3.291331 3.638363 2.844338 2.949430 4.526761 4.105139 4.349363 2.829995 3.060031 3.468360 0.000000 2.868777 3.564688 1.966484 4.758794 1.776619 2.360621 3.320785 2.893618 2.176779 4.165245 4.745804 4.859426 3.239750 3.337684 3.710687 0.986355 0.000000 2.936867 3.182676 2.004879 3.695883 3.097518 3.432794 3.772698 3.165544 3.249432 4.722525 3.952806 4.071865 1.888185 2.270794 2.510157 0.975874 1.558342 0.000000 4.142182 3.416152 3.883604 1.759187 6.323903 6.667356 5.593354 4.668087 6.124416 6.406287 2.718707 3.017738 2.782382 3.082031 3.512673 4.036495 4.891521 3.462683 0.000000 4.638114 3.991345 4.273272 2.466605 6.769131 7.135346 6.322861 5.286605 6.679862 7.157442 3.430066 3.878756 3.346473 3.830119 4.008345 4.270064 5.193489 3.765125 0.961171 0.000000 4.047860 3.487588 3.625256 2.254880 5.668669 5.914622 5.185699 4.443684 5.527089 6.059801 3.071595 3.180066 1.852223 2.308590 2.547901 3.511636 4.286062 2.777052 0.975892 1.561516 0.000000 3.427269 3.535616 3.590258 4.447970 3.505708 3.613492 1.489667 2.585225 2.684906 2.031386 4.010813 3.363247 3.550825 2.651472 3.916424 4.059254 3.835773 3.819460 5.224246 6.056584 4.710608 0.000000 3.072772 2.781373 3.234815 3.134339 4.237444 4.442403 2.365816 2.582626 3.560762 3.039687 2.831874 2.115166 2.711919 1.763921 3.270278 3.792394 3.929217 3.369454 3.886017 4.772561 3.466690 1.455330 0.000000 4.498921 4.504363 4.843259 5.293525 4.635404 4.657626 2.356086 3.603256 3.754641 2.334559 4.748489 3.955291 4.711386 3.758171 4.984137 5.427510 5.182210 5.183801 6.202216 7.097877 5.765589 1.377584 2.326099 0.000000 4.152121 4.387879 3.964250 5.158187 3.002692 2.761947 2.359361 3.415932 2.462110 2.996573 4.937911 4.358772 3.214448 2.516493 3.273899 3.907673 3.505826 3.537562 5.518490 6.268738 4.798717 1.401092 2.284405 2.321054 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:.5627,.5377,1.9816;1.2529,-.2083,1.782;.7138,1.3212,1.3083;2.8152,-1.0282,.7158;-2.0036,2.4389,.1461;-2.4332,2.4553,-.7155;-1.6975,-.2629,1.0262;-.3472,.1678,1.725;-2.1057,1.5162,.4453;-2.354,-.6994,1.5785;2.1352,-1.3481,1.3512;1.5377,-1.8934,.8195;1.2544,.4995,-1.86;.6674,-.194,-1.4946;.9835,.6184,-2.7763;.7187,2.3366,.2249;-.2326,2.5793,.1298;.9485,1.8758,-.604;3.6336,-.3098,-.6658;4.3708,.3069,-.6559;2.949,.0623,-1.2533;-1.5266,-1.0116,-.2502;-.1088,-1.3153,-.3758;-2.2657,-2.1739,-.2293;-1.8434,-.1728,-1.3269; 0.8196032 0.5527288 0.4758352 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= 1.32D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029507699328 -860.029507699 1 8.574094014668e+02 -3.689156194684e+03 1.147105964364e+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 7.5650 163.89 0.0362 0.000 51 52 0.67582 51 53 -0.11676 51 54 -0.13213 -859.751500023 2 Singlet-A 7.8069 158.81 0.0162 0.000 47 52 0.12583 49 53 0.12847 50 52 0.64672 50 54 0.12107 3 Singlet-A 7.8556 157.83 0.0140 0.000 49 52 0.65784 49 53 -0.15698 50 53 0.14381 4 Singlet-A 8.0005 154.97 0.0638 0.000 48 52 0.66320 51 53 0.15700 5 Singlet-A 8.1453 152.22 0.0268 0.000 45 52 0.10153 46 52 -0.14637 47 52 0.61369 47 54 0.12602 50 52 -0.16872 6 Singlet-A 8.2650 150.01 0.0852 0.000 44 52 -0.14359 45 52 -0.34975 46 52 0.50276 46 53 0.12113 47 52 0.18361 48 52 -0.10072 7 Singlet-A 8.3358 148.74 0.0025 0.000 48 52 -0.16469 51 52 0.14911 51 53 0.64211 51 54 0.11426 8 Singlet-A 8.4771 146.26 0.0070 0.000 45 52 0.14508 48 53 -0.10112 49 52 0.20663 49 53 0.53695 50 53 -0.30671 9 Singlet-A 8.5074 145.74 0.0186 0.000 45 52 0.51391 45 53 -0.13996 46 52 0.39844 46 53 -0.11557 49 53 -0.12525 10 Singlet-A 8.5980 144.20 0.0059 0.000 44 52 0.20686 51 52 0.11479 51 53 -0.18000 51 54 0.58694 51 55 -0.14025 51 57 -0.11885 11 Singlet-A 8.6407 143.49 0.0104 0.000 44 52 0.62912 45 52 -0.15919 51 54 -0.19321 12 Singlet-A 8.6863 142.74 0.0052 0.000 47 52 -0.19300 49 53 0.27005 50 52 -0.16526 50 53 0.49405 50 54 0.20533 50 55 0.15589 13 Singlet-A 8.8226 140.53 0.0035 0.000 48 53 0.67965 49 53 0.11033 14 Singlet-A 8.8574 139.98 0.0068 0.000 47 53 0.28240 47 55 0.13395 49 53 -0.14863 49 54 0.18537 50 53 -0.29096 50 54 0.45152 50 55 0.13046 15 Singlet-A 8.9825 138.03 0.0146 0.000 43 52 0.63021 49 54 -0.19828 50 54 0.12322 16 Singlet-A 9.0232 137.41 0.0127 0.000 43 52 0.19351 47 52 -0.12460 47 53 0.45462 47 54 0.10001 49 54 0.18431 50 54 -0.39507 17 Singlet-A 9.0524 136.96 0.0007 0.000 43 52 0.14718 47 53 -0.33323 49 54 0.56438 18 Singlet-A 9.1074 136.14 0.0038 0.000 46 53 -0.12077 48 54 0.54043 51 54 0.15861 51 55 0.32579 51 57 0.10379 19 Singlet-A 9.1343 135.74 0.0230 0.000 43 52 -0.11794 45 52 0.15515 45 53 0.45889 46 53 0.42423 48 54 0.14265 20 Singlet-A 9.1678 135.24 0.0245 0.000 42 52 0.12164 45 53 -0.13699 47 53 -0.23385 47 54 0.45901 49 54 -0.10382 49 55 0.14783 50 53 -0.10889 50 54 -0.10306 50 55 0.26246 50 56 0.13518 PT3187.600S Tue Apr 25 01:13:10 2023 -24.65833 -24.63964 -24.63683 -19.19436 -19.17256 -19.15428 -19.15426 -19.14935 -19.14874 -19.14149 -6.86217 -1.20281 -1.16128 -1.15465 -1.10213 -1.06288 -1.05036 -1.04076 -1.03647 -1.03320 -1.02302 -0.60039 -0.59328 -0.59137 -0.58308 -0.56961 -0.56220 -0.56112 -0.54913 -0.53022 -0.50730 -0.50144 -0.46358 -0.46068 -0.44522 -0.43985 -0.43348 -0.41701 -0.41532 -0.41103 -0.40487 -0.39349 -0.38613 -0.37280 -0.36771 -0.36616 -0.35640 -0.35065 -0.34618 -0.34443 -0.33334 -0.02590 -0.00147 0.01196 0.02838 0.04290 0.04769 0.07058 0.07975 0.09198 0.09939 0.10626 0.11334 0.11975 0.12553 0.13162 0.13620 0.14320 0.14935 0.15490 0.15780 0.16701 0.17450 0.18261 0.18630 0.19584 0.20948 0.21523 0.21848 0.22517 0.22711 0.23154 0.23647 0.23721 0.24393 0.24650 0.25272 0.26310 0.27082 0.27718 0.28355 0.28651 0.29266 0.29481 0.29985 0.30925 0.32357 0.32560 0.32799 0.35193 0.36009 0.36219 0.38400 0.39136 0.39564 0.42006 0.43352 0.44547 0.45182 0.46552 0.47597 0.48085 0.48949 0.50229 0.50373 0.50932 0.53562 0.54004 0.55109 0.55512 0.56182 0.57100 0.59671 0.60043 0.60918 0.61716 0.62976 0.64365 0.66717 0.67181 0.78781 0.89604 0.91944 0.93203 0.93569 0.94474 0.96420 0.97425 0.98005 0.98671 1.00216 1.01568 1.02358 1.02871 1.04522 1.04699 1.05678 1.07056 1.08343 1.08938 1.10832 1.12481 1.13265 1.17370 1.20100 1.22504 1.24296 1.25277 1.26944 1.27915 1.29262 1.31185 1.31595 1.33835 1.35225 1.35450 1.36377 1.37210 1.39003 1.39428 1.40661 1.41550 1.41859 1.43664 1.44619 1.45452 1.46223 1.47980 1.48510 1.49697 1.50825 1.52026 1.52793 1.55311 1.55571 1.58117 1.59793 1.61752 1.64501 1.65119 1.66785 1.67369 1.69109 1.71228 1.75136 1.75464 1.78184 1.81117 1.81778 1.84278 1.96305 1.98975 2.01363 2.02969 2.03280 2.04140 2.05270 2.14061 2.14438 2.17703 2.19710 2.23013 2.24874 2.27273 2.28016 2.30582 2.34262 2.38147 2.39966 2.43158 2.44035 2.45811 2.50924 2.54911 2.61023 2.63540 2.64697 2.66804 2.69199 2.70611 2.73653 2.75545 2.77150 2.85648 2.92040 3.05271 3.06485 3.07973 3.09774 3.10889 3.11915 3.12303 3.13629 3.14795 3.15947 3.16431 3.17995 3.19082 3.27235 3.28005 3.28512 3.30298 3.30963 3.32400 3.33950 3.49239 3.49891 3.64649 3.67061 3.69277 3.69394 3.71603 3.78173 3.79766 3.81074 3.82106 3.82725 3.83842 3.85456 3.85515 3.87341 3.88556 3.89221 3.89938 3.90923 3.91533 3.92238 3.95194 3.99705 4.09011 4.23264 4.24519 4.35614 4.63812 4.66637 4.94507 4.96440 4.99009 5.01348 5.02133 5.05360 5.16971 5.29043 5.33073 5.34770 5.38181 5.40564 5.43931 5.54645 5.60230 5.61271 5.62758 5.66447 5.66730 5.69849 5.74149 6.33236 6.34354 6.35869 6.40819 6.42286 6.45837 6.51484 6.59259 6.65001 14.54868 49.84550 49.86105 49.88152 49.88772 49.90966 49.93713 49.95750 66.83442 66.84985 66.86806 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 -0.624219 0.477626 0.450647 0.402291 -0.592863 0.266415 -0.976220 0.429775 0.338208 0.333302 -0.604895 0.272543 -0.614198 0.262171 0.305674 -0.685788 0.398197 0.360165 -0.641721 0.282206 0.348209 1.024458 -0.463236 -0.323548 -0.425200 0.00000 2.2978 2.0791 -1.4193 3.4084 -63.4236 -79.1361 -62.2159 0.2751 -8.4946 -8.3560 4.8349 -10.8776 6.0426 0.2751 -8.4946 -8.3560 34.7564 -14.5787 -34.1810 5.7528 31.6397 -1.5526 -7.1705 6.2091 -14.6390 11.5799 -1256.3609 -956.4906 -504.7625 88.4787 -43.7507 -26.4698 -40.6870 -52.0418 -24.1882 -449.3316 -341.7628 -232.8716 -48.3040 11.0165 24.8204 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0295077 RMSD=1.382e-09 PG=C01[X(B1F3H14O7)] 0 1.0711949025 1.4447826275 1.2072023754 0 1.3262808957 0.5647654346 1.6900741935 0 1.4572745325 1.4175257641 0.2374446788 0 2.2015230649 -1.3000554292 1.7695885772 0 -0.6203382501 2.4545364581 -1.9053599211 0 -1.1137414198 2.0663206069 -2.6355012349 0 -1.4185908075 1.243807203 0.5572905453 0 0.0656696386 1.419961695 1.0700145603 0 -1.0763933498 2.1254270289 -1.1085599867 0 -2.1164904318 1.6136280164 1.107554563 0 1.5458525295 -0.7929025407 2.2999240457 0 0.7015967331 -1.2390230261 2.1408451884 0 1.1336943609 -1.4311826143 -1.4315169073 0 0.3580637505 -1.3740667221 -0.8363851747 0 0.8186471491 -1.8579609391 -2.2351070086 0 1.7590627222 1.3201976601 -1.2131250502 0 1.0094916007 1.7995377506 -1.6388864537 0 1.6442895175 0.386212683 -1.4716369113 0 3.0520512308 -2.1162867716 0.4637904782 0 3.9790797586 -2.0322818224 0.2241831555 0 2.5275412366 -1.9959114362 -0.3503127142 0 -1.7747890778 -0.1430602852 0.1464007437 0 -0.6692923921 -1.0001954634 0.547875141 0 -2.9399782144 -0.5434680369 0.7626366172 0 -1.8353062207 -0.2124264886 -1.2516634171 Gaussian 16 25-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=checkguess=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:1.0712,1.4448,1.2072;1.3263,.5648,1.6901;1.4573,1.4175,.2374;2.2015,-1.3001,1.7696;-.6203,2.4545,-1.9054;-1.1137,2.0663,-2.6355;-1.4186,1.2438,.5573;.0657,1.42,1.07;-1.0764,2.1254,-1.1086;-2.1165,1.6136,1.1076;1.5459,-.7929,2.2999;.7016,-1.239,2.1408;1.1337,-1.4312,-1.4315;.3581,-1.3741,-.8364;.8186,-1.858,-2.2351;1.7591,1.3202,-1.2131;1.0095,1.7995,-1.6389;1.6443,.3862,-1.4716;3.0521,-2.1163,.4638;3.9791,-2.0323,.2242;2.5275,-1.9959,-.3503;-1.7748,-.1431,.1464;-.6693,-1.0002,.5479;-2.94,-.5435,.7626;-1.8353,-.2124,-1.2517; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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/ CONF12 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 51 824.6388678635 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) -0.0275467102 0.000000 1.035695 0.000000 1.044141 1.689524 0.000000 3.021267 2.061535 3.207276 0.000000 3.683603 4.504188 3.159664 5.963649 0.000000 4.463925 5.188350 3.909588 6.459743 0.962946 0.000000 2.581048 3.046082 2.898807 4.587606 2.857922 3.311100 0.000000 1.015144 1.644681 1.621648 3.528423 3.223942 3.942035 1.580173 0.000000 3.230815 4.005104 2.955051 5.546387 0.975289 1.528541 1.915571 2.558940 0.000000 3.193709 3.645835 3.683387 5.251008 3.467456 3.901398 0.962612 2.191059 2.500981 0.000000 2.535069 1.504457 3.024510 0.984055 5.737827 6.293411 3.996609 2.932642 5.197171 4.541574 0.000000 2.865502 1.961397 3.354286 1.546394 5.635749 6.085576 3.628676 2.936202 5.003939 4.140884 0.968038 0.000000 3.903578 3.710152 3.317420 3.377059 4.289519 4.328172 4.198224 3.940477 4.199793 5.126544 3.808008 3.603527 0.000000 3.553972 3.328590 3.186591 3.192948 4.093676 4.152023 3.457181 3.395062 3.791860 4.339198 3.403679 3.000025 0.979309 0.000000 4.777174 4.640511 4.153332 4.273311 4.558184 4.392542 4.735365 4.715462 4.552765 5.642725 4.714837 4.421057 0.962887 1.550069 0.000000 2.519259 3.030931 1.484824 3.994756 2.725337 3.291331 3.638363 2.844338 2.949430 4.526761 4.105139 4.349363 2.829995 3.060031 3.468360 0.000000 2.868777 3.564688 1.966484 4.758794 1.776619 2.360621 3.320785 2.893618 2.176779 4.165245 4.745804 4.859426 3.239750 3.337684 3.710687 0.986355 0.000000 2.936867 3.182676 2.004879 3.695883 3.097518 3.432794 3.772698 3.165544 3.249432 4.722525 3.952806 4.071865 1.888185 2.270794 2.510157 0.975874 1.558342 0.000000 4.142182 3.416152 3.883604 1.759187 6.323903 6.667356 5.593354 4.668087 6.124416 6.406287 2.718707 3.017738 2.782382 3.082031 3.512673 4.036495 4.891521 3.462683 0.000000 4.638114 3.991345 4.273272 2.466605 6.769131 7.135346 6.322861 5.286605 6.679862 7.157442 3.430066 3.878756 3.346473 3.830119 4.008345 4.270064 5.193489 3.765125 0.961171 0.000000 4.047860 3.487588 3.625256 2.254880 5.668669 5.914622 5.185699 4.443684 5.527089 6.059801 3.071595 3.180066 1.852223 2.308590 2.547901 3.511636 4.286062 2.777052 0.975892 1.561516 0.000000 3.427269 3.535616 3.590258 4.447970 3.505708 3.613492 1.489667 2.585225 2.684906 2.031386 4.010813 3.363247 3.550825 2.651472 3.916424 4.059254 3.835773 3.819460 5.224246 6.056584 4.710608 0.000000 3.072772 2.781373 3.234815 3.134339 4.237444 4.442403 2.365816 2.582626 3.560762 3.039687 2.831874 2.115166 2.711919 1.763921 3.270278 3.792394 3.929217 3.369454 3.886017 4.772561 3.466690 1.455330 0.000000 4.498921 4.504363 4.843259 5.293525 4.635404 4.657626 2.356086 3.603256 3.754641 2.334559 4.748489 3.955291 4.711386 3.758171 4.984137 5.427510 5.182210 5.183801 6.202216 7.097877 5.765589 1.377584 2.326099 0.000000 4.152121 4.387879 3.964250 5.158187 3.002692 2.761947 2.359361 3.415932 2.462110 2.996573 4.937911 4.358772 3.214448 2.516493 3.273899 3.907673 3.505826 3.537562 5.518490 6.268738 4.798717 1.401092 2.284405 2.321054 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:.5627,.5377,1.9816;1.2529,-.2083,1.782;.7138,1.3212,1.3083;2.8152,-1.0282,.7158;-2.0036,2.4389,.1461;-2.4332,2.4553,-.7155;-1.6975,-.2629,1.0262;-.3472,.1678,1.725;-2.1057,1.5162,.4453;-2.354,-.6994,1.5785;2.1352,-1.3481,1.3512;1.5377,-1.8934,.8195;1.2544,.4995,-1.86;.6674,-.194,-1.4946;.9835,.6184,-2.7763;.7187,2.3366,.2249;-.2326,2.5793,.1298;.9485,1.8758,-.604;3.6336,-.3098,-.6658;4.3708,.3069,-.6559;2.949,.0623,-1.2533;-1.5266,-1.0116,-.2502;-.1088,-1.3153,-.3758;-2.2657,-2.1739,-.2293;-1.8434,-.1728,-1.3269; 0.8196032 0.5527288 0.4758352 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= 4.37D-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= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.034930493352 -860.073359066233 -0.038428572882 -860.073554270003 -0.000195203770 -860.073869088928 -0.000314818925 -860.073887449859 -0.000018360931 -860.073888776829 -0.000001326970 -860.073888881011 -0.000000104182 -860.073888896124 -0.000000015113 -860.073888896183 -0.000000000059 -860.073888896257 -0.000000000074 -860.073888896 10 8.572764797008e+02 -3.689411228550e+03 1.147449538799e+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. PT1562.900S Tue Apr 25 01:16:40 2023 -24.65428 -24.63536 -24.63368 -19.19245 -19.16952 -19.15385 -19.15336 -19.14727 -19.14508 -19.13978 -6.84998 -1.19698 -1.15633 -1.14930 -1.09913 -1.05920 -1.04823 -1.03776 -1.03418 -1.02917 -1.01931 -0.59745 -0.58980 -0.58734 -0.57870 -0.56673 -0.56015 -0.55828 -0.54598 -0.52539 -0.50244 -0.49657 -0.46156 -0.45857 -0.44326 -0.43798 -0.43174 -0.41538 -0.41292 -0.40862 -0.40411 -0.39091 -0.38336 -0.37033 -0.36508 -0.36369 -0.35613 -0.34962 -0.34501 -0.34278 -0.33238 -0.02486 -0.00116 0.01222 0.02826 0.04236 0.04715 0.06994 0.07892 0.09063 0.09786 0.10556 0.11287 0.11848 0.12465 0.13154 0.13548 0.14223 0.14844 0.15125 0.15400 0.16482 0.17191 0.17739 0.18249 0.19432 0.20733 0.21165 0.21337 0.21878 0.22089 0.22636 0.23169 0.23428 0.23825 0.24224 0.25091 0.25515 0.26431 0.27066 0.27235 0.28119 0.28325 0.28611 0.29462 0.30221 0.31301 0.31906 0.31913 0.34715 0.34931 0.35668 0.37475 0.37611 0.38654 0.39436 0.40262 0.41473 0.42665 0.43500 0.43678 0.45048 0.45920 0.46498 0.47490 0.47784 0.48358 0.49433 0.49706 0.50966 0.51264 0.52517 0.53181 0.54326 0.54683 0.55127 0.56570 0.57521 0.58711 0.59277 0.60228 0.61996 0.63337 0.64424 0.64659 0.66074 0.66958 0.68527 0.69094 0.71332 0.72197 0.73061 0.74078 0.75295 0.77024 0.78132 0.79034 0.81528 0.81771 0.83071 0.84593 0.85274 0.86990 0.87303 0.88648 0.89193 0.89575 0.89828 0.90823 0.92368 0.92715 0.93642 0.94339 0.95319 0.95723 0.96500 0.97641 0.98579 0.99072 0.99770 1.00181 1.01019 1.02503 1.03550 1.04716 1.05890 1.06341 1.07001 1.08151 1.08620 1.09565 1.10744 1.11249 1.12750 1.13323 1.13848 1.16103 1.17160 1.17628 1.18479 1.19124 1.20379 1.20683 1.21864 1.22293 1.24310 1.24914 1.26099 1.27554 1.28015 1.28400 1.29441 1.30671 1.31262 1.32610 1.33312 1.33648 1.35191 1.35428 1.36564 1.37076 1.37442 1.39797 1.41071 1.41874 1.43077 1.43605 1.44016 1.45127 1.45368 1.46851 1.47743 1.48632 1.49977 1.50768 1.51716 1.53161 1.54107 1.54905 1.55561 1.56689 1.57790 1.58316 1.60932 1.62577 1.63848 1.66287 1.66563 1.66743 1.68882 1.70564 1.71602 1.73190 1.73862 1.74991 1.76592 1.78784 1.81278 1.82011 1.82265 1.86373 1.89104 1.92197 1.93136 1.94677 1.96217 1.97567 1.98457 2.01688 2.06623 2.09828 2.11553 2.12784 2.14917 2.17677 2.22397 2.22871 2.24553 2.27750 2.34549 2.36041 2.39766 2.45378 2.49380 2.51649 2.57354 2.61182 2.65495 2.67197 2.69524 2.71263 2.72074 2.74199 2.76106 2.77988 2.79750 2.84391 2.85814 2.88427 2.91984 2.95099 2.98243 2.99216 3.05113 3.07444 3.12161 3.13745 3.16082 3.18400 3.20088 3.21549 3.22846 3.26297 3.26852 3.29585 3.30531 3.33000 3.33879 3.35347 3.36890 3.38363 3.39014 3.40675 3.41160 3.41563 3.42409 3.45028 3.45945 3.46459 3.47326 3.47941 3.48849 3.51094 3.52278 3.52773 3.54298 3.55395 3.57736 3.59384 3.62484 3.74480 3.76876 3.77531 3.79568 3.83439 3.87564 3.89027 3.94984 3.97624 4.00729 4.04514 4.05940 4.07301 4.09341 4.11774 4.14154 4.16422 4.17201 4.18704 4.20211 4.22858 4.24029 4.26650 4.28070 4.29986 4.32299 4.34308 4.35692 4.37663 4.41372 4.59297 4.60658 4.61103 4.62469 4.63050 4.65953 4.67047 4.67493 4.69048 4.69250 4.70328 4.71994 4.73244 4.73899 4.76536 4.77196 4.80048 4.80545 4.81407 4.83096 4.84639 4.85596 4.88177 4.89876 4.92964 4.95125 4.96468 5.00114 5.01738 5.04068 5.05460 5.06190 5.07360 5.08132 5.11053 5.12793 5.14013 5.14744 5.15934 5.16672 5.17484 5.18518 5.20414 5.22765 5.23717 5.24683 5.24750 5.27497 5.30295 5.30879 5.31314 5.32911 5.33421 5.34460 5.34807 5.37245 5.38205 5.39496 5.40450 5.42625 5.43672 5.44110 5.45614 5.46244 5.50109 5.51831 5.53462 5.53835 5.56903 5.57498 5.58399 5.58901 5.60768 5.62712 5.63899 5.65167 5.67847 5.69098 5.72750 5.72821 5.74412 5.76198 5.77920 5.78568 5.79808 5.81172 5.90020 5.91885 5.92089 6.07921 6.40141 6.47163 6.50237 6.51395 6.54431 6.58471 6.65658 6.65800 6.66062 6.66170 6.68237 6.69365 6.72081 6.73372 6.74779 6.76391 6.85021 6.86919 6.87664 6.92799 6.94466 6.94577 6.96305 6.97202 6.98335 6.99504 6.99921 7.00994 7.01467 7.05272 7.05769 7.11222 7.11529 7.12674 7.18004 7.25540 7.33404 7.37071 7.40743 7.43724 7.46911 7.67292 8.00036 8.06487 14.33188 14.33965 14.35880 14.37677 14.38038 14.38698 14.39114 14.39692 14.39885 14.40749 14.41407 14.43164 14.43356 14.44329 14.44758 14.45307 14.46376 14.47863 14.49167 14.52576 14.55875 14.64197 14.64760 14.65040 14.65446 14.66140 14.67489 14.80411 14.87394 14.95745 15.03646 15.04035 15.04198 15.05130 15.07993 16.01407 19.34204 19.35152 19.36411 19.37939 19.38514 19.39475 19.40546 19.43698 19.46212 19.47694 19.49647 19.53425 19.59135 19.61091 19.65645 49.96900 50.00314 50.01102 50.01216 50.03618 50.06775 50.15506 66.99722 67.06716 67.09337 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 -0.821160 0.592519 0.564224 0.408136 -0.607431 0.238114 -0.839034 0.493664 0.341948 0.274879 -0.669119 0.274167 -0.603342 0.308962 0.268582 -0.741412 0.414777 0.337966 -0.616460 0.237226 0.358997 1.015511 -0.392077 -0.395910 -0.443727 -0.00000 2.4576 2.0859 -1.1915 3.4366 -62.9715 -77.9035 -61.6199 -0.0741 -8.0145 -7.9699 4.5268 -10.4052 5.8784 -0.0741 -8.0145 -7.9699 36.1158 -12.7233 -32.1927 5.9069 30.2100 -0.8288 -6.4875 6.0971 -13.5523 10.9260 -1252.7387 -943.9042 -500.4033 82.3396 -40.4591 -27.3864 -37.2491 -48.0672 -23.9467 -443.7833 -339.4272 -231.1394 -46.7298 11.1698 23.4643 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0738889 RMSD=2.347e-09 Dipole=1.1541292,-0.2043224,-0.6740126 Quadrupole=-1.014106,-2.026339,3.040445,-8.4030642,-2.0987463,5.792228 PG=C01 [X(B1F3H14O7)] 0 1.0711949025 1.4447826275 1.2072023754 0 1.3262808957 0.5647654346 1.6900741935 0 1.4572745325 1.4175257641 0.2374446788 0 2.2015230649 -1.3000554292 1.7695885772 0 -0.6203382501 2.4545364581 -1.9053599211 0 -1.1137414198 2.0663206069 -2.6355012349 0 -1.4185908075 1.243807203 0.5572905453 0 0.0656696386 1.419961695 1.0700145603 0 -1.0763933498 2.1254270289 -1.1085599867 0 -2.1164904318 1.6136280164 1.107554563 0 1.5458525295 -0.7929025407 2.2999240457 0 0.7015967331 -1.2390230261 2.1408451884 0 1.1336943609 -1.4311826143 -1.4315169073 0 0.3580637505 -1.3740667221 -0.8363851747 0 0.8186471491 -1.8579609391 -2.2351070086 0 1.7590627222 1.3201976601 -1.2131250502 0 1.0094916007 1.7995377506 -1.6388864537 0 1.6442895175 0.386212683 -1.4716369113 0 3.0520512308 -2.1162867716 0.4637904782 0 3.9790797586 -2.0322818224 0.2241831555 0 2.5275412366 -1.9959114362 -0.3503127142 0 -1.7747890778 -0.1430602852 0.1464007437 0 -0.6692923921 -1.0001954634 0.547875141 0 -2.9399782144 -0.5434680369 0.7626366172 0 -1.8353062207 -0.2124264886 -1.2516634171