Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF60 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:.5726,1.8401,1.2665;.9831,1.0877,1.858;1.2642,2.1444,.5489;1.7383,-.7131,1.9012;.9452,-.9672,-3.1326;.0338,-1.2657,-3.2078;-1.1961,.6392,-.1231;-.1978,1.4067,.7588;1.1985,-1.2725,-2.2559;-2.1175,.9015,-.0496;1.4655,-.0922,2.584;.6789,-.5206,3.0095;-.776,-1.2522,3.416;-.7217,-2.1384,3.7785;-1.2404,-1.3411,2.568;2.1218,2.4555,-.5847;1.6104,2.1607,-1.3979;2.3319,3.3839,-.7057;.5639,1.6712,-2.499;-.2516,1.5182,-2.0078;.7904,.7829,-2.8495;-1.0559,-.83,-.2204;-1.5669,-1.2977,-1.4217;.3144,-1.1153,-.1231;-1.7436,-1.4559,.8442; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071833/Gau-20302.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071833/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF60/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/ CONF60 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 5 5 5 7 7 7 11 12 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 21 8 10 22 12 13 14 15 25 17 18 19 20 21 23 24 25 1.0414 1.0421 1.0195 1.4669 1.4551 0.9624 0.9621 0.9622 1.7796 1.5373 0.9609 1.4791 0.9916 1.6784 0.959 0.971 1.7994 1.0048 0.9596 1.596 0.9642 0.9814 1.3867 1.4031 1.4135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 9 21 21 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 109.9105 105.8786 106.4233 102.8357 103.6003 100.9511 116.2654 118.1719 111.5321 105.1251 107.3948 104.512 116.4447 104.0584 105.8172 105.5389 115.7311 107.058 104.5804 111.8793 103.4998 110.9215 106.8554 110.1374 110.5665 108.8991 109.4407 123.8632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 11 13 16 5 1 1 1 11 13 16 5 2 3 8 12 15 17 21 2 3 8 12 15 17 21 11 16 7 13 25 19 19 11 16 7 13 25 19 19 5 6 4 6 1 8 4 5 6 4 6 1 8 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.1946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1468 174.5805 168.7331 171.7413 169.4325 169.5484 184.556 178.0689 187.0633 182.4746 170.5961 177.3667 190.4602 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 6 9 9 8 8 8 10 10 10 2 2 4 4 12 14 3 3 18 18 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 22 22 22 22 22 22 13 13 13 13 25 25 19 19 19 19 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 17 20 17 20 23 24 25 23 24 25 14 15 14 15 22 22 20 21 20 21 15 15 15 119.2305 -19.1273 -126.1118 95.5304 -51.5227 -161.0482 61.2059 -48.3195 114.0842 -128.8299 1.834 118.92 140.173 32.5023 35.5176 -72.1531 -153.3615 -32.7779 86.0063 67.9638 -171.4526 -52.6684 168.6837 54.6711 60.3017 -53.7109 -8.1625 -128.5553 9.7364 -100.058 -111.7095 138.4961 -68.0266 170.1334 49.1628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 809.4622226572 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= 1.50D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 61 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00115 0.00231 0.00295 0.00474 0.00512 0.00703 0.00772 0.00892 0.01037 0.01393 0.01532 0.01905 0.02187 0.02287 0.02437 0.02525 0.02685 0.03189 0.03405 0.03524 0.03703 0.03837 0.04696 0.04939 0.05469 0.05669 0.06226 0.06612 0.06797 0.07255 0.07293 0.07640 0.08377 0.08566 0.09022 0.09944 0.10101 0.10708 0.11965 0.12870 0.13134 0.13599 0.14515 0.16359 0.18382 0.19484 0.21596 0.24612 0.32788 0.36146 0.37932 0.39303 0.41036 0.41416 0.44766 0.45879 0.48519 0.50173 0.51748 0.52922 0.54572 0.55237 0.55343 0.55493 0.55906 0.56339 0.58483 3.53324 -7.51607424e-08 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 A41 A42 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 1.97704 1.94610 1.91839 2.77883 2.85128 1.83195 1.83614 1.81851 3.44925 2.98046 1.81982 2.79975 1.86203 3.31329 1.81639 1.84063 3.40143 1.89485 1.81713 3.08205 1.83562 1.85319 2.65409 2.66806 2.67955 1.92931 1.83974 1.85371 1.83024 1.74168 2.01948 2.05663 2.00255 1.93454 1.77216 1.89739 1.80843 2.23612 1.84108 1.86674 1.83370 2.12351 1.88379 1.82272 2.05477 1.80649 1.93403 1.86626 1.91593 1.91600 1.91019 1.92113 2.18306 3.00878 2.96229 3.02178 2.81417 2.86363 2.88949 2.93623 3.23572 3.09649 3.26583 3.24456 3.03900 3.11283 3.39346 2.09539 -0.25340 -2.18447 1.74992 -1.11811 -2.98970 0.83699 -1.03461 1.89925 -2.27279 -0.03936 2.07179 1.90890 0.02865 0.01429 -1.86596 -2.63649 -0.54891 1.53474 1.26411 -2.93149 -0.84784 -2.96346 1.16849 1.52248 -0.62876 -0.19483 -2.59444 0.09304 -1.84928 -2.14444 2.19642 -1.31424 2.84269 0.73547 0.00001 -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 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00007 -0.00001 -0.00002 -0.00000 0.00010 0.00007 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00011 -0.00002 0.00000 0.00015 -0.00001 -0.00000 -0.00010 0.00009 -0.00004 -0.00025 -0.00004 0.00001 0.00001 -0.00012 0.00011 -0.00009 0.00002 0.00007 0.00015 -0.00011 0.00001 -0.00008 -0.00005 0.00003 -0.00017 -0.00014 -0.00006 -0.00002 0.00026 0.00003 0.00001 -0.00004 -0.00000 0.00001 0.00006 -0.00004 0.00025 0.00000 0.00007 -0.00005 0.00007 -0.00022 0.00001 -0.00003 -0.00011 0.00017 0.00006 -0.00009 0.00004 -0.00013 0.00004 0.00024 0.00018 -0.00007 -0.00013 0.00001 -0.00004 -0.00008 -0.00013 -0.00006 -0.00035 0.00005 -0.00023 -0.00014 -0.00018 -0.00010 -0.00014 -0.00023 -0.00023 -0.00031 -0.00019 -0.00019 -0.00027 0.00005 0.00012 -0.00011 -0.00004 0.00012 0.00024 -0.00022 -0.00038 0.00013 -0.00003 -0.00011 -0.00017 -0.00019 -0.00002 -0.00003 0.00006 0.00008 0.00015 0.00001 -0.00001 0.00000 -0.00015 -0.00036 0.00001 0.00007 0.00001 -0.00001 0.00000 0.00002 -0.00027 -0.00004 -0.00001 0.00005 -0.00002 0.00001 -0.00006 0.00002 -0.00001 -0.00004 0.00002 0.00003 -0.00000 -0.00021 -0.00008 -0.00004 0.00009 -0.00006 -0.00008 -0.00003 0.00001 -0.00007 -0.00002 -0.00001 0.00002 -0.00011 0.00010 0.00016 0.00031 0.00005 -0.00004 -0.00001 -0.00001 0.00003 0.00006 -0.00004 0.00004 -0.00008 0.00001 0.00003 0.00006 0.00008 -0.00011 -0.00006 0.00002 -0.00006 -0.00009 0.00002 -0.00012 0.00006 -0.00027 -0.00015 -0.00009 -0.00016 -0.00010 -0.00003 0.00002 -0.00003 0.00002 -0.00008 -0.00001 -0.00010 -0.00004 0.00017 -0.00019 0.00029 -0.00006 0.00006 0.00008 0.00002 0.00009 0.00011 0.00005 -0.00012 -0.00002 -0.00004 0.00006 -0.00010 0.00007 0.00035 0.00009 0.00044 0.00018 0.00023 0.00025 0.00019 0.00000 -0.00003 0.00003 0.00007 0.00021 0.00000 -0.00002 -0.00000 -0.00006 -0.00029 0.00000 0.00006 0.00002 -0.00004 -0.00001 0.00000 -0.00016 -0.00006 -0.00000 0.00020 -0.00002 0.00001 -0.00016 0.00010 -0.00004 -0.00029 -0.00002 0.00004 0.00001 -0.00033 0.00004 -0.00013 0.00011 0.00001 0.00006 -0.00014 0.00002 -0.00015 -0.00007 0.00002 -0.00015 -0.00025 0.00004 0.00015 0.00057 0.00009 -0.00002 -0.00005 -0.00002 0.00005 0.00012 -0.00008 0.00029 -0.00008 0.00008 -0.00002 0.00013 -0.00014 -0.00011 -0.00009 -0.00009 0.00010 -0.00003 -0.00007 -0.00008 -0.00007 -0.00023 0.00009 0.00009 -0.00023 -0.00023 -0.00001 -0.00002 -0.00010 -0.00011 -0.00014 -0.00036 -0.00005 -0.00027 0.00003 -0.00036 0.00019 -0.00020 -0.00016 -0.00015 -0.00029 -0.00009 -0.00008 -0.00022 -0.00007 0.00010 -0.00015 0.00002 0.00003 0.00032 0.00014 -0.00029 0.00057 0.00015 0.00012 0.00008 0.00000 1.97705 1.94607 1.91842 2.77890 2.85149 1.83195 1.83612 1.81851 3.44919 2.98017 1.81982 2.79981 1.86204 3.31325 1.81639 1.84064 3.40127 1.89479 1.81713 3.08225 1.83560 1.85319 2.65393 2.66816 2.67951 1.92902 1.83971 1.85375 1.83025 1.74134 2.01952 2.05650 2.00266 1.93455 1.77222 1.89725 1.80844 2.23597 1.84101 1.86676 1.83355 2.12325 1.88384 1.82286 2.05534 1.80657 1.93400 1.86621 1.91591 1.91604 1.91031 1.92105 2.18336 3.00870 2.96238 3.02176 2.81430 2.86349 2.88938 2.93614 3.23563 3.09660 3.26580 3.24449 3.03892 3.11276 3.39322 2.09548 -0.25332 -2.18470 1.74970 -1.11812 -2.98972 0.83688 -1.03472 1.89911 -2.27315 -0.03940 2.07152 1.90894 0.02829 0.01448 -1.86616 -2.63666 -0.54906 1.53446 1.26401 -2.93157 -0.84806 -2.96353 1.16858 1.52233 -0.62874 -0.19481 -2.59412 0.09318 -1.84957 -2.14386 2.19657 -1.31412 2.84277 0.73547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.001016 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.633438e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 11 12 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 21 8 10 22 12 13 14 15 25 17 18 19 20 21 23 24 25 1.0462 1.0298 1.0152 1.4705 1.5088 0.9694 0.9716 0.9623 1.8253 1.5772 0.963 1.4816 0.9853 1.7533 0.9612 0.974 1.8 1.0027 0.9616 1.6309 0.9714 0.9807 1.4045 1.4119 1.418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 9 21 21 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 110.5413 105.4092 106.2099 104.8651 99.7907 115.7078 117.8362 114.7375 110.8412 101.5371 108.7127 103.6152 128.1203 105.4861 106.9564 105.0632 121.6679 107.9333 104.4341 117.7296 103.5041 110.8115 106.929 109.7745 109.7785 109.4458 110.0726 125.0804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 1 11 13 16 5 1 1 1 11 13 16 2 3 8 12 15 17 21 2 3 8 12 15 17 11 16 7 13 25 19 19 11 16 7 13 25 19 5 6 4 6 1 8 4 5 6 4 6 1 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.3902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.7269 173.135 161.24 164.074 165.5554 168.2337 185.3929 177.4159 187.1184 185.8993 174.1218 178.3518 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 2 2 4 4 12 14 3 3 18 18 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 16 16 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 22 22 22 22 22 22 13 13 13 13 25 25 19 19 19 19 25 25 10 22 10 22 4 12 4 12 17 18 17 18 17 20 17 20 23 24 25 23 24 25 14 15 14 15 22 22 20 21 20 21 15 15 120.057 -14.5189 -125.1608 100.2633 -64.063 -171.2974 47.9558 -59.2786 108.8188 -130.2214 -2.2549 118.7049 109.3722 1.6416 0.8189 -106.9117 -151.06 -31.45 87.9344 72.4281 -167.9619 -48.5775 -169.7938 66.9494 87.2316 -36.0252 -11.1631 -148.6503 5.3307 -105.9562 -122.8673 125.8458 -75.3006 162.8742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0258907683 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:.5726,1.8401,1.2665;.9831,1.0877,1.858;1.2642,2.1445,.5489;1.7382,-.7131,1.9012;.9452,-.9672,-3.1326;.0338,-1.2657,-3.2078;-1.196,.6392,-.1231;-.1978,1.4067,.7587;1.1985,-1.2725,-2.2559;-2.1175,.9015,-.0496;1.4655,-.0922,2.584;.6789,-.5206,3.0095;-.776,-1.2522,3.416;-.7217,-2.1384,3.7785;-1.2403,-1.3411,2.568;2.1218,2.4555,-.5847;1.6104,2.1607,-1.3979;2.332,3.3839,-.7057;.5639,1.6712,-2.499;-.2516,1.5182,-2.0078;.7904,.7829,-2.8495;-1.0559,-.83,-.2204;-1.5669,-1.2977,-1.4217;.3144,-1.1153,-.1231;-1.7436,-1.4559,.8442; 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0.7908829 0.5802441 0.4040170 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= 1.40D-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 -4.15556557e-01 8.65044380e-01 -2.82622643e-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 0.000947773 0.000734411 0.000954029 -0.000360428 0.001591446 -0.000940414 -0.001906801 -0.000899243 0.002190845 0.000954762 -0.002588799 -0.002576964 0.001677137 0.002792778 -0.001922964 -0.004368728 -0.002147306 -0.000021766 0.001140897 0.004217243 -0.000779715 -0.000106892 -0.000891595 -0.000757209 0.000849914 -0.001996027 0.004828661 -0.001900863 -0.000656220 -0.000090661 0.000124065 0.001209252 0.001892490 0.000564676 -0.000543222 0.000713740 0.001639731 0.002692102 0.001602605 -0.000798127 -0.002945872 0.002021315 -0.002657366 -0.001340749 -0.004348553 0.001030697 -0.000301667 0.000069666 0.000194490 0.000626002 -0.000855382 0.001981472 0.002636797 -0.000773153 0.001381773 0.001581708 -0.000498759 -0.003875032 -0.001405628 0.002638960 0.000595261 -0.001719535 -0.002032665 -0.002708055 0.001455356 -0.000454708 -0.001231580 -0.001370510 -0.008662810 0.009563594 0.000222672 0.000518425 -0.002732371 -0.000953396 0.007284984 0.009563594 0.002507551 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.028448233234 -860.028449393410 -0.000001160176 -860.028449387757 0.000000005652 -860.028449411572 -0.000000023815 -860.028449411811 -0.000000000239 -860.028449411842 -0.000000000031 -860.028449412 6 8.574132055195e+02 -3.665515024779e+03 1.135422161628e+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) PT25266.400S Tue Apr 25 04:04:48 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 -0.694650 0.516540 0.488929 0.271747 -0.543826 0.275667 -0.835099 0.438486 0.268262 0.295830 -0.650008 0.425094 -0.620103 0.281556 0.310267 -0.714315 0.449441 0.291990 -0.690879 0.299511 0.427277 0.895739 -0.374484 -0.421795 -0.391176 -0.00000 -24.65285 -24.65283 -24.64752 -19.19603 -19.15437 -19.15372 -19.15213 -19.15060 -19.13367 -19.12632 -6.86824 -1.20785 -1.16579 -1.16261 -1.10333 -1.05042 -1.04300 -1.03519 -1.03331 -1.02580 -1.00998 -0.60456 -0.59726 -0.59198 -0.57126 -0.56836 -0.56102 -0.54848 -0.53853 -0.52896 -0.51201 -0.50777 -0.46941 -0.44839 -0.44033 -0.43334 -0.42478 -0.42365 -0.41048 -0.40635 -0.40067 -0.39447 -0.38608 -0.37728 -0.37699 -0.35850 -0.34897 -0.34643 -0.34450 -0.33050 -0.32155 -0.02052 0.00501 0.01071 0.01965 0.04452 0.05800 0.07910 0.08389 0.08936 0.09725 0.10619 0.11740 0.12419 0.13227 0.13903 0.14009 0.14915 0.15579 0.15951 0.16550 0.17295 0.17902 0.18275 0.18877 0.19275 0.19857 0.20461 0.21461 0.21744 0.22780 0.23610 0.23821 0.24300 0.24535 0.25310 0.26274 0.26704 0.27154 0.27854 0.28039 0.28321 0.29053 0.29385 0.31476 0.31825 0.32217 0.33257 0.33508 0.34462 0.35445 0.35695 0.37003 0.37921 0.38947 0.40275 0.43502 0.45775 0.46534 0.47655 0.48083 0.48602 0.49230 0.50187 0.50703 0.52165 0.53181 0.53873 0.55365 0.56017 0.56885 0.57901 0.58854 0.59379 0.60047 0.60694 0.62139 0.63064 0.65269 0.67337 0.76810 0.91417 0.92939 0.93588 0.94420 0.94624 0.96062 0.96938 0.97158 0.98742 0.99231 1.00149 1.00928 1.01936 1.03091 1.05012 1.06025 1.07139 1.07676 1.08593 1.10386 1.11248 1.12697 1.18317 1.20120 1.21977 1.22563 1.25002 1.25979 1.27255 1.28129 1.30685 1.31708 1.32445 1.33659 1.34396 1.35297 1.36662 1.37626 1.37871 1.39194 1.40035 1.40489 1.42554 1.43702 1.44367 1.45643 1.46677 1.48142 1.49566 1.50782 1.51665 1.53060 1.55879 1.56010 1.58288 1.60005 1.61083 1.62771 1.64213 1.66129 1.68369 1.70134 1.71162 1.74159 1.75941 1.78440 1.81604 1.83753 1.86358 1.91830 1.99970 2.00684 2.01815 2.02968 2.04045 2.06819 2.10492 2.12973 2.16273 2.19165 2.22324 2.25262 2.27298 2.28130 2.31848 2.32748 2.33832 2.38071 2.39821 2.43302 2.46353 2.50666 2.52454 2.60678 2.63240 2.66276 2.66903 2.68457 2.69980 2.72978 2.75328 2.77728 2.80678 2.85441 3.06151 3.06792 3.08607 3.10150 3.11869 3.12549 3.13451 3.14419 3.15167 3.17465 3.19246 3.19603 3.21459 3.26124 3.27429 3.29311 3.30746 3.31393 3.33260 3.36055 3.48797 3.51005 3.65041 3.66559 3.69300 3.70353 3.74747 3.77961 3.79676 3.80427 3.81170 3.82037 3.82974 3.84981 3.86564 3.87744 3.88184 3.88361 3.89491 3.91220 3.91330 3.93164 3.96069 3.96331 4.08462 4.22665 4.24684 4.35753 4.64932 4.65932 4.93771 4.94694 4.97150 5.00017 5.00949 5.06727 5.13641 5.28041 5.31934 5.37076 5.37483 5.38161 5.44082 5.53346 5.59673 5.62230 5.63982 5.65202 5.69128 5.71412 5.75762 6.31795 6.34121 6.37824 6.41273 6.42937 6.47248 6.50092 6.60733 6.68173 14.54275 49.84406 49.86239 49.87824 49.88764 49.91413 49.92148 49.94829 66.82135 66.84702 66.85252 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 -0.651866 0.497105 0.479164 0.282593 -0.570975 0.290825 -0.837588 0.425540 0.252087 0.301110 -0.611456 0.386582 -0.625340 0.292453 0.300422 -0.705445 0.425056 0.296919 -0.684113 0.312432 0.418637 0.892951 -0.361384 -0.411830 -0.393879 -0.00000 -7.22124414e-01 8.86163381e-01 -1.37882253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8355 2.2524 -0.3505 2.9266 -66.0444 -69.5955 -61.7204 11.5187 -0.3243 -4.0893 -0.2576 -3.8087 4.0663 11.5187 -0.3243 -4.0893 -94.8233 39.6692 -1.6678 22.2986 0.8129 20.2416 7.6160 -17.9142 -8.0991 -1.1025 -1513.4486 -1031.0679 -269.7556 194.2415 -45.7075 133.6284 -46.1449 36.3806 -8.3013 -440.2735 -345.9583 -256.4543 -11.8233 -18.5789 -0.9862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0284494 9.521E-9 1.337E-5 0.560668,6.2365922,-6.7972602,-0.4424364,-4.8710687,-4.9608496 C01 [X(B1F3H14O7)] 0.2041123 0.5112144 1.0113153 -0.000015212 0.000006646 -0.000009328 0.000007990 -0.000008617 0.000004933 0.000001687 -0.000000284 0.000008225 -0.000000003 -0.000001099 -0.000009792 0.000004825 0.000002635 -0.000004565 0.000000471 0.000009497 -0.000000719 0.000020725 0.000012108 -0.000005678 -0.000012925 0.000001037 -0.000004304 0.000004224 -0.000004730 0.000002457 -0.000002754 0.000003159 0.000008365 0.000011118 0.000004456 0.000002805 -0.000013245 -0.000001686 0.000008044 0.000007247 0.000005881 0.000004398 -0.000000129 -0.000001770 -0.000000012 -0.000013739 -0.000003738 -0.000015957 -0.000000381 -0.000000129 -0.000038772 -0.000000333 0.000000770 0.000011872 -0.000000006 0.000002990 0.000021046 0.000020239 -0.000008692 0.000031749 -0.000003321 0.000005501 -0.000008342 -0.000017982 -0.000013140 -0.000019225 -0.000041473 -0.000036201 -0.000033918 0.000005159 0.000020437 0.000017436 0.000020119 -0.000001494 0.000012999 0.000017698 0.000006460 0.000016283 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:.5819,1.8539,1.3122;.994,1.064,1.8608;1.2632,2.2131,.6286;1.5034,-.7779,1.7191;.7713,-.9855,-3.2947;.0175,-1.3055,-2.7717;-1.1506,.656,-.1836;-.1721,1.4422,.7713;1.5263,-1.4875,-2.9721;-2.0883,.8716,-.1429;1.4487,-.187,2.4857;.7082,-.5628,3.016;-.8717,-1.2044,3.424;-1.0814,-1.9373,4.0095;-1.3056,-1.3885,2.5717;2.1243,2.5794,-.555;1.6226,2.2445,-1.3559;2.3847,3.4888,-.7277;.5158,1.6182,-2.3772;-.2291,1.3709,-1.8049;.7403,.7808,-2.8355;-.9477,-.8114,-.2074;-1.3229,-1.347,-1.4504;.4275,-1.04,.0159;-1.7148,-1.4185,.8191; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF60 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:.5819,1.8539,1.3122;.994,1.064,1.8608;1.2632,2.2131,.6286;1.5034,-.7779,1.7191;.7713,-.9855,-3.2947;.0175,-1.3055,-2.7717;-1.1506,.656,-.1836;-.1721,1.4422,.7713;1.5263,-1.4875,-2.9721;-2.0883,.8716,-.1429;1.4487,-.187,2.4857;.7082,-.5628,3.016;-.8717,-1.2044,3.424;-1.0814,-1.9373,4.0095;-1.3056,-1.3885,2.5717;2.1243,2.5794,-.555;1.6226,2.2445,-1.3559;2.3847,3.4888,-.7277;.5158,1.6182,-2.3772;-.2291,1.3709,-1.8049;.7403,.7808,-2.8355;-.9477,-.8114,-.2074;-1.3229,-1.347,-1.4504;.4275,-1.04,.0159;-1.7148,-1.4185,.8191; Optimization 7H2O-BF3/ CONF60 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/CONF60/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 5 5 5 7 7 7 11 12 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 21 8 10 22 12 13 14 15 25 17 18 19 20 21 23 24 25 1.0462 1.0298 1.0152 1.4705 1.5088 0.9694 0.9716 0.9623 1.8253 1.5772 0.963 1.4816 0.9853 1.7533 0.9612 0.974 1.8 1.0027 0.9616 1.6309 0.9714 0.9807 1.4045 1.4119 1.418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 9 21 21 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 110.5413 105.4092 106.2099 104.8651 99.7907 115.7078 117.8362 114.7375 110.8412 101.5371 108.7127 103.6152 128.1203 105.4861 106.9564 105.0632 121.6679 107.9333 104.4341 117.7296 103.5041 110.8115 106.929 109.7745 109.7785 109.4458 110.0726 125.0804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 11 13 16 5 1 1 1 11 13 16 5 2 3 8 12 15 17 21 2 3 8 12 15 17 21 11 16 7 13 25 19 19 11 16 7 13 25 19 19 5 6 4 6 1 8 4 5 6 4 6 1 8 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.3902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.7269 173.135 161.24 164.074 165.5554 168.2337 185.3929 177.4159 187.1184 185.8993 174.1218 178.3518 194.4308 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 6 9 9 8 8 8 10 10 10 2 2 4 4 12 14 3 3 18 18 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 22 22 22 22 22 22 13 13 13 13 25 25 19 19 19 19 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 17 20 17 20 23 24 25 23 24 25 14 15 14 15 22 22 20 21 20 21 15 15 15 120.057 -14.5189 -125.1608 100.2633 -64.063 -171.2974 47.9558 -59.2786 108.8188 -130.2214 -2.2549 118.7049 109.3722 1.6416 0.8189 -106.9117 -151.06 -31.45 87.9344 72.4281 -167.9619 -48.5775 -169.7938 66.9494 87.2316 -36.0252 -11.1631 -148.6503 5.3307 -105.9562 -122.8673 125.8458 -75.3006 162.8742 42.1391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00091 0.00169 0.00214 0.00235 0.00358 0.00523 0.00608 0.00673 0.00721 0.00907 0.01005 0.01161 0.01282 0.01363 0.01468 0.01619 0.01660 0.01871 0.01952 0.02035 0.02148 0.02403 0.02602 0.02717 0.02929 0.02997 0.03320 0.03481 0.03815 0.03871 0.04132 0.04721 0.05455 0.05848 0.06109 0.06419 0.06982 0.07554 0.07834 0.08543 0.08860 0.09749 0.10522 0.11732 0.12988 0.15257 0.16263 0.20488 0.25253 0.26372 0.27835 0.31822 0.33499 0.36604 0.38313 0.38737 0.43798 0.45058 0.47996 0.49185 0.49442 0.49721 0.51098 0.53515 0.53967 0.54169 0.54355 3.43631 Angle between quadratic step and forces= 62.49 degrees. 1 2 0.00061345 0.00000086 0.00000027 0.00000012 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 A41 A42 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 1.97704 1.94610 1.91839 2.77883 2.85128 1.83195 1.83614 1.81851 3.44925 2.98046 1.81982 2.79975 1.86203 3.31329 1.81639 1.84063 3.40143 1.89485 1.81713 3.08205 1.83562 1.85319 2.65409 2.66806 2.67955 1.92931 1.83974 1.85371 1.83024 1.74168 2.01948 2.05663 2.00255 1.93454 1.77216 1.89739 1.80843 2.23612 1.84108 1.86674 1.83370 2.12351 1.88379 1.82272 2.05477 1.80649 1.93403 1.86626 1.91593 1.91600 1.91019 1.92113 2.18306 3.00878 2.96229 3.02178 2.81417 2.86363 2.88949 2.93623 3.23572 3.09649 3.26583 3.24456 3.03900 3.11283 3.39346 2.09539 -0.25340 -2.18447 1.74992 -1.11811 -2.98970 0.83699 -1.03461 1.89925 -2.27279 -0.03936 2.07179 1.90890 0.02865 0.01429 -1.86596 -2.63649 -0.54891 1.53474 1.26411 -2.93149 -0.84784 -2.96346 1.16849 1.52248 -0.62876 -0.19483 -2.59444 0.09304 -1.84928 -2.14444 2.19642 -1.31424 2.84269 0.73547 0.00001 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 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -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 0.00006 -0.00006 0.00011 -0.00007 0.00032 0.00003 -0.00001 0.00002 -0.00023 -0.00072 0.00001 0.00012 0.00005 -0.00018 0.00001 0.00004 -0.00056 -0.00008 -0.00000 0.00006 -0.00003 0.00002 -0.00016 0.00009 -0.00002 -0.00012 -0.00004 0.00004 -0.00004 -0.00046 -0.00022 -0.00057 0.00030 -0.00003 -0.00010 -0.00017 0.00002 -0.00043 0.00002 -0.00001 -0.00013 -0.00067 0.00018 0.00041 0.00146 0.00013 -0.00008 -0.00004 -0.00004 0.00009 0.00016 -0.00010 0.00028 -0.00013 0.00010 0.00004 0.00021 -0.00018 -0.00027 -0.00024 0.00008 0.00000 -0.00021 -0.00004 -0.00019 -0.00001 -0.00039 -0.00025 0.00013 -0.00034 0.00004 -0.00024 -0.00015 -0.00029 -0.00020 -0.00056 -0.00090 -0.00053 -0.00086 0.00039 -0.00055 0.00074 -0.00020 -0.00012 -0.00009 -0.00025 0.00045 0.00049 0.00033 -0.00003 0.00026 0.00007 0.00036 -0.00017 0.00047 0.00096 -0.00001 0.00186 0.00090 0.00046 0.00048 0.00034 0.00006 -0.00006 0.00011 -0.00007 0.00032 0.00003 -0.00001 0.00002 -0.00023 -0.00072 0.00001 0.00012 0.00005 -0.00018 0.00001 0.00004 -0.00056 -0.00008 -0.00000 0.00006 -0.00003 0.00002 -0.00016 0.00009 -0.00002 -0.00012 -0.00004 0.00004 -0.00004 -0.00046 -0.00022 -0.00057 0.00030 -0.00003 -0.00010 -0.00017 0.00002 -0.00043 0.00002 -0.00001 -0.00013 -0.00067 0.00018 0.00041 0.00146 0.00013 -0.00008 -0.00004 -0.00004 0.00009 0.00016 -0.00010 0.00028 -0.00013 0.00010 0.00004 0.00020 -0.00018 -0.00027 -0.00024 0.00008 0.00000 -0.00021 -0.00004 -0.00019 -0.00001 -0.00039 -0.00025 0.00013 -0.00034 0.00004 -0.00024 -0.00015 -0.00029 -0.00020 -0.00056 -0.00090 -0.00053 -0.00086 0.00039 -0.00055 0.00074 -0.00020 -0.00012 -0.00009 -0.00025 0.00045 0.00049 0.00033 -0.00003 0.00026 0.00007 0.00036 -0.00017 0.00047 0.00096 -0.00001 0.00187 0.00090 0.00046 0.00048 0.00034 1.97711 1.94604 1.91850 2.77876 2.85160 1.83197 1.83613 1.81853 3.44901 2.97974 1.81983 2.79987 1.86207 3.31311 1.81640 1.84067 3.40087 1.89477 1.81713 3.08211 1.83559 1.85321 2.65393 2.66814 2.67953 1.92919 1.83970 1.85375 1.83020 1.74122 2.01926 2.05606 2.00284 1.93452 1.77205 1.89722 1.80844 2.23569 1.84110 1.86673 1.83357 2.12284 1.88397 1.82313 2.05623 1.80661 1.93395 1.86623 1.91589 1.91608 1.91035 1.92103 2.18334 3.00865 2.96239 3.02181 2.81437 2.86345 2.88921 2.93599 3.23579 3.09649 3.26562 3.24452 3.03881 3.11281 3.39306 2.09514 -0.25327 -2.18481 1.74996 -1.11835 -2.98985 0.83670 -1.03480 1.89868 -2.27369 -0.03988 2.07093 1.90929 0.02810 0.01503 -1.86616 -2.63662 -0.54899 1.53450 1.26456 -2.93100 -0.84751 -2.96349 1.16875 1.52255 -0.62840 -0.19500 -2.59396 0.09399 -1.84929 -2.14257 2.19732 -1.31378 2.84317 0.73580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.001923 0.000613 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.739193e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 812.6773752981 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) -0.0261670786 0.000000 1.046207 0.000000 1.029831 1.706222 0.000000 2.817975 1.916341 3.192686 0.000000 5.414916 5.552380 5.085774 5.071220 0.000000 5.194039 5.294113 5.049144 4.759571 0.971642 0.000000 2.583430 2.990859 2.985115 3.566537 4.008380 3.451078 0.000000 1.015169 1.639977 1.635484 2.938413 4.828671 4.487578 1.577194 0.000000 5.514719 5.490972 5.169983 4.744692 0.962315 1.532935 4.420013 5.047877 0.000000 3.195691 3.681337 3.691558 4.369017 4.643239 4.010521 0.963005 2.198490 5.160934 0.000000 2.508679 1.470495 3.040338 0.969424 5.874437 5.562305 3.819991 2.867081 5.611161 4.532199 0.000000 2.959637 2.015678 3.703215 1.536358 6.325132 5.875873 3.895943 3.135858 6.114099 4.456129 0.985341 0.000000 3.990679 3.327153 4.904217 2.954540 6.920094 6.259968 4.068592 3.811853 6.836754 4.302639 2.701836 1.753317 0.000000 4.941115 4.234592 5.844078 3.642897 7.595303 6.898596 4.930673 4.767908 7.466283 5.113311 3.433223 2.465503 0.961194 0.000000 3.957569 3.436361 4.831811 2.998342 6.236153 5.505325 3.434459 3.541047 6.226016 3.617977 3.006270 2.221441 0.974021 1.555216 0.000000 2.528223 3.067597 1.508833 4.102319 4.695242 4.944156 3.816143 2.885491 4.768624 4.564302 4.165947 4.963000 6.255051 7.177155 6.106171 0.000000 2.890405 3.483651 2.017021 4.313371 3.862172 4.145205 3.404163 2.896504 4.068041 4.138455 4.549744 5.275510 6.400281 7.320242 6.099105 1.002710 0.000000 3.175559 3.809723 2.173619 4.996896 5.404826 5.724205 4.562820 3.601788 5.526113 5.215295 4.971261 5.765592 7.061631 7.993558 6.949302 0.961584 1.588659 0.000000 3.697467 4.300664 3.153872 4.847268 2.772421 2.991925 2.917986 3.227569 3.319655 3.511521 5.270289 5.820657 6.598885 7.482060 6.070314 2.613703 1.630950 3.116484 0.000000 3.256886 3.876496 2.976250 4.476356 2.961935 2.856309 1.997239 2.577847 3.551680 2.543251 4.863251 5.278179 5.863986 6.743689 5.284666 2.925977 2.096034 3.532361 0.971369 0.000000 4.287219 4.711672 3.784843 4.874090 1.825264 2.208810 3.259415 3.778792 2.404474 3.906299 5.454690 6.003897 6.761712 7.586836 6.174875 3.217378 2.260556 3.805323 0.980664 1.533019 0.000000 3.428236 3.400705 3.838606 3.117768 3.537888 2.784118 1.481562 2.576473 3.771189 2.034115 3.658629 3.632387 3.653369 4.366604 2.860799 4.588705 4.155016 5.465139 3.571116 2.798411 3.505927 0.000000 4.637400 4.705783 4.866623 4.284538 2.813815 1.882585 2.376176 3.746947 3.233177 2.686507 4.951760 4.968783 4.897286 5.496970 4.022275 5.301076 4.645757 6.136201 3.609962 2.951090 3.271457 1.404482 0.000000 3.174695 2.855074 3.414133 2.031575 3.328760 2.830000 2.325213 2.662951 3.214919 3.163653 2.805446 3.050805 3.651091 4.362453 3.107638 4.037940 3.754667 4.989318 3.577699 3.091707 3.397529 1.411875 2.303902 0.000000 4.028231 3.819116 4.700381 3.402544 4.826094 3.988389 2.372153 3.250498 4.988311 2.511847 3.781853 3.380809 2.746334 3.293781 1.799961 5.710569 5.411681 6.578769 4.940963 4.107729 4.921420 1.417958 2.304164 2.319094 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:-.4929,2.15,-.6662;-1.1437,2.0106,.141;.4112,2.5212,-.3416;-1.4632,.8788,1.654;2.9071,-1.6466,1.1633;2.1455,-2.0919,.7561;.094,-.2738,-1.3405;-.3047,1.2192,-1.0249;2.6361,-1.4739,2.0703;-.1019,-.6154,-2.2194;-1.9976,1.585,1.2599;-2.7801,1.1088,.897;-3.7345,-.0735,.0219;-4.551,-.4988,.2982;-3.1122,-.7829,-.2194;1.8205,2.8003,.1195;2.3323,1.9627,-.0852;2.3244,3.5457,-.2198;2.8108,.4909,-.5997;2.0286,.1234,-1.0432;3.0261,-.1824,.08;-.2913,-1.2523,-.2968;.5952,-2.3415,-.2825;-.2369,-.5757,.9412;-1.6082,-1.7186,-.5391; 0.7908829 0.5802441 0.4040170 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= 1.40D-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 -860.028449411868 -860.028449412 1 8.574132003401e+02 -3.665515001925e+03 1.135422143954e+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= 3.54D+01 1.00D+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= 2.34D+00 2.04D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.32D-02 1.43D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.87D-05 9.28D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.85D-07 3.76D-05. 57 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.80D-10 9.46D-07. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.36D-13 3.98D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.36D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 438 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.691 1.746 76.645 -0.002 0.706 67.511 91.445 1.905 89.456 0.478 1.843 85.616 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3919.500S Tue Apr 25 04:13:07 2023 -24.65285 -24.65283 -24.64752 -19.19603 -19.15437 -19.15372 -19.15213 -19.15060 -19.13367 -19.12632 -6.86824 -1.20785 -1.16579 -1.16261 -1.10333 -1.05042 -1.04300 -1.03519 -1.03331 -1.02580 -1.00998 -0.60456 -0.59726 -0.59198 -0.57126 -0.56836 -0.56102 -0.54848 -0.53853 -0.52896 -0.51201 -0.50777 -0.46941 -0.44839 -0.44033 -0.43334 -0.42478 -0.42365 -0.41048 -0.40635 -0.40067 -0.39447 -0.38608 -0.37728 -0.37699 -0.35850 -0.34897 -0.34643 -0.34450 -0.33050 -0.32155 -0.02052 0.00501 0.01071 0.01965 0.04452 0.05800 0.07910 0.08389 0.08936 0.09725 0.10619 0.11740 0.12419 0.13227 0.13903 0.14009 0.14915 0.15579 0.15951 0.16550 0.17295 0.17902 0.18275 0.18877 0.19275 0.19857 0.20461 0.21461 0.21744 0.22780 0.23610 0.23821 0.24300 0.24535 0.25310 0.26274 0.26704 0.27154 0.27854 0.28039 0.28321 0.29053 0.29385 0.31476 0.31825 0.32217 0.33257 0.33508 0.34462 0.35445 0.35695 0.37003 0.37921 0.38947 0.40275 0.43502 0.45775 0.46534 0.47655 0.48083 0.48602 0.49230 0.50187 0.50703 0.52165 0.53181 0.53873 0.55365 0.56017 0.56885 0.57901 0.58854 0.59379 0.60047 0.60694 0.62139 0.63064 0.65269 0.67337 0.76810 0.91417 0.92939 0.93588 0.94420 0.94624 0.96062 0.96938 0.97158 0.98742 0.99231 1.00149 1.00928 1.01936 1.03091 1.05012 1.06025 1.07139 1.07676 1.08593 1.10386 1.11248 1.12697 1.18317 1.20120 1.21977 1.22563 1.25002 1.25979 1.27255 1.28129 1.30685 1.31708 1.32445 1.33659 1.34396 1.35297 1.36662 1.37626 1.37871 1.39194 1.40035 1.40489 1.42554 1.43702 1.44367 1.45643 1.46677 1.48142 1.49566 1.50782 1.51665 1.53060 1.55879 1.56010 1.58288 1.60005 1.61083 1.62771 1.64213 1.66129 1.68369 1.70134 1.71162 1.74159 1.75941 1.78440 1.81604 1.83753 1.86358 1.91830 1.99970 2.00684 2.01815 2.02968 2.04045 2.06819 2.10492 2.12973 2.16273 2.19165 2.22324 2.25262 2.27298 2.28130 2.31848 2.32748 2.33832 2.38071 2.39821 2.43302 2.46353 2.50666 2.52454 2.60678 2.63240 2.66276 2.66903 2.68457 2.69980 2.72978 2.75328 2.77728 2.80678 2.85441 3.06151 3.06792 3.08607 3.10150 3.11869 3.12549 3.13451 3.14419 3.15167 3.17465 3.19246 3.19603 3.21459 3.26124 3.27429 3.29311 3.30746 3.31393 3.33260 3.36055 3.48797 3.51005 3.65041 3.66559 3.69300 3.70353 3.74747 3.77961 3.79676 3.80427 3.81170 3.82037 3.82974 3.84981 3.86564 3.87744 3.88184 3.88361 3.89491 3.91220 3.91330 3.93164 3.96069 3.96331 4.08462 4.22665 4.24684 4.35753 4.64932 4.65932 4.93771 4.94694 4.97150 5.00017 5.00949 5.06727 5.13641 5.28041 5.31934 5.37076 5.37483 5.38161 5.44082 5.53346 5.59673 5.62230 5.63982 5.65202 5.69128 5.71412 5.75762 6.31795 6.34121 6.37824 6.41273 6.42937 6.47248 6.50092 6.60733 6.68173 14.54275 49.84406 49.86239 49.87824 49.88764 49.91413 49.92148 49.94829 66.82135 66.84702 66.85252 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 -0.651866 0.497105 0.479164 0.282593 -0.570975 0.290825 -0.837588 0.425540 0.252087 0.301110 -0.611456 0.386582 -0.625340 0.292453 0.300422 -0.705445 0.425056 0.296919 -0.684113 0.312432 0.418637 0.892951 -0.361384 -0.411830 -0.393879 -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 0.749943 -0.028063 -0.536478 0.057718 -0.032465 0.016530 0.046956 0.892951 -0.361384 -0.411830 -0.393879 -0.00000 -7.22124732e-01 8.86164031e-01 -1.37881915e-01 8.16907270e+01 1.74648670e+00 7.66446879e+01 -1.76749491e-03 7.05539088e-01 6.75106758e+01 -5.7614 -3.4143 -0.0012 -0.0004 -0.0002 4.2541 27.0964 39.7498 50.1284 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 27.0800 39.7394 50.1283 61.4816 65.6995 78.1547 84.8817 120.3484 125.0568 144.9432 154.1754 190.0803 204.0216 212.7589 220.5605 242.1647 253.9278 305.0697 309.8455 322.4145 359.7873 364.3589 372.8500 374.7885 387.6563 417.2064 464.0876 492.9276 510.2869 511.4096 531.7310 548.9171 602.5243 630.5214 641.9304 675.3113 743.4308 800.1399 820.5008 897.9542 948.8737 987.2446 991.0884 1056.6319 1073.6638 1099.7546 1186.2372 1453.7368 1632.5438 1641.9055 1643.1606 1707.4603 1722.8842 1749.1764 1802.6374 2363.6712 2638.1144 2946.9252 3114.2367 3445.8843 3525.8271 3652.9603 3692.3942 3710.8408 3765.7223 3855.5279 3880.7923 3881.6495 3894.7942 5.3258 5.1334 5.8815 8.9579 7.5518 6.0488 6.7929 6.3177 5.3509 5.8506 6.5213 7.1854 4.8772 1.1736 1.2140 4.5853 6.1060 3.0275 2.2675 1.4365 2.1397 1.3759 1.4421 5.4647 3.2633 1.7711 1.1828 3.5602 6.5577 3.0074 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-0.000004601 0.000000445 0.000009497 -0.000000685 0.000020681 0.000012053 -0.000005668 -0.000012982 0.000000997 -0.000004353 0.000004223 -0.000004724 0.000002458 -0.000002682 0.000003131 0.000008359 0.000011103 0.000004459 0.000002795 -0.000013235 -0.000001682 0.000008038 0.000007242 0.000005858 0.000004407 -0.000000127 -0.000001748 -0.000000028 -0.000013739 -0.000003738 -0.000015946 -0.000000421 -0.000000082 -0.000038807 -0.000000278 0.000000800 0.000011920 -0.000000019 0.000002922 0.000021053 0.000020250 -0.000008666 0.000031703 -0.000003353 0.000005485 -0.000008301 -0.000017974 -0.000013157 -0.000019232 -0.000041550 -0.000036139 -0.000033902 0.000005172 0.000020446 0.000017455 0.000020132 -0.000001497 0.000012997 0.000017727 0.000006478 0.000016251 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:.5819,1.8539,1.3122;.994,1.064,1.8608;1.2632,2.2131,.6286;1.5034,-.7779,1.7191;.7713,-.9855,-3.2947;.0175,-1.3055,-2.7717;-1.1506,.656,-.1836;-.1721,1.4422,.7713;1.5263,-1.4875,-2.9721;-2.0883,.8716,-.1429;1.4487,-.187,2.4857;.7082,-.5628,3.016;-.8717,-1.2044,3.424;-1.0814,-1.9373,4.0095;-1.3056,-1.3885,2.5717;2.1243,2.5794,-.555;1.6226,2.2445,-1.3559;2.3847,3.4888,-.7277;.5158,1.6182,-2.3772;-.2291,1.3709,-1.8049;.7403,.7808,-2.8355;-.9477,-.8114,-.2074;-1.3229,-1.347,-1.4504;.4275,-1.04,.0159;-1.7148,-1.4185,.8191; 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:.5819,1.8539,1.3122;.994,1.064,1.8608;1.2632,2.2131,.6286;1.5034,-.7779,1.7191;.7713,-.9855,-3.2947;.0175,-1.3055,-2.7717;-1.1506,.656,-.1836;-.1721,1.4422,.7713;1.5263,-1.4875,-2.9721;-2.0883,.8716,-.1429;1.4487,-.187,2.4857;.7082,-.5628,3.016;-.8717,-1.2044,3.424;-1.0814,-1.9373,4.0095;-1.3056,-1.3885,2.5717;2.1243,2.5794,-.555;1.6226,2.2445,-1.3559;2.3847,3.4888,-.7277;.5158,1.6182,-2.3772;-.2291,1.3709,-1.8049;.7403,.7808,-2.8355;-.9477,-.8114,-.2074;-1.3229,-1.347,-1.4504;.4275,-1.04,.0159;-1.7148,-1.4185,.8191; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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/ CONF60 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 51 812.6773752981 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) -0.0261670786 0.000000 1.046207 0.000000 1.029831 1.706222 0.000000 2.817975 1.916341 3.192686 0.000000 5.414916 5.552380 5.085774 5.071220 0.000000 5.194039 5.294113 5.049144 4.759571 0.971642 0.000000 2.583430 2.990859 2.985115 3.566537 4.008380 3.451078 0.000000 1.015169 1.639977 1.635484 2.938413 4.828671 4.487578 1.577194 0.000000 5.514719 5.490972 5.169983 4.744692 0.962315 1.532935 4.420013 5.047877 0.000000 3.195691 3.681337 3.691558 4.369017 4.643239 4.010521 0.963005 2.198490 5.160934 0.000000 2.508679 1.470495 3.040338 0.969424 5.874437 5.562305 3.819991 2.867081 5.611161 4.532199 0.000000 2.959637 2.015678 3.703215 1.536358 6.325132 5.875873 3.895943 3.135858 6.114099 4.456129 0.985341 0.000000 3.990679 3.327153 4.904217 2.954540 6.920094 6.259968 4.068592 3.811853 6.836754 4.302639 2.701836 1.753317 0.000000 4.941115 4.234592 5.844078 3.642897 7.595303 6.898596 4.930673 4.767908 7.466283 5.113311 3.433223 2.465503 0.961194 0.000000 3.957569 3.436361 4.831811 2.998342 6.236153 5.505325 3.434459 3.541047 6.226016 3.617977 3.006270 2.221441 0.974021 1.555216 0.000000 2.528223 3.067597 1.508833 4.102319 4.695242 4.944156 3.816143 2.885491 4.768624 4.564302 4.165947 4.963000 6.255051 7.177155 6.106171 0.000000 2.890405 3.483651 2.017021 4.313371 3.862172 4.145205 3.404163 2.896504 4.068041 4.138455 4.549744 5.275510 6.400281 7.320242 6.099105 1.002710 0.000000 3.175559 3.809723 2.173619 4.996896 5.404826 5.724205 4.562820 3.601788 5.526113 5.215295 4.971261 5.765592 7.061631 7.993558 6.949302 0.961584 1.588659 0.000000 3.697467 4.300664 3.153872 4.847268 2.772421 2.991925 2.917986 3.227569 3.319655 3.511521 5.270289 5.820657 6.598885 7.482060 6.070314 2.613703 1.630950 3.116484 0.000000 3.256886 3.876496 2.976250 4.476356 2.961935 2.856309 1.997239 2.577847 3.551680 2.543251 4.863251 5.278179 5.863986 6.743689 5.284666 2.925977 2.096034 3.532361 0.971369 0.000000 4.287219 4.711672 3.784843 4.874090 1.825264 2.208810 3.259415 3.778792 2.404474 3.906299 5.454690 6.003897 6.761712 7.586836 6.174875 3.217378 2.260556 3.805323 0.980664 1.533019 0.000000 3.428236 3.400705 3.838606 3.117768 3.537888 2.784118 1.481562 2.576473 3.771189 2.034115 3.658629 3.632387 3.653369 4.366604 2.860799 4.588705 4.155016 5.465139 3.571116 2.798411 3.505927 0.000000 4.637400 4.705783 4.866623 4.284538 2.813815 1.882585 2.376176 3.746947 3.233177 2.686507 4.951760 4.968783 4.897286 5.496970 4.022275 5.301076 4.645757 6.136201 3.609962 2.951090 3.271457 1.404482 0.000000 3.174695 2.855074 3.414133 2.031575 3.328760 2.830000 2.325213 2.662951 3.214919 3.163653 2.805446 3.050805 3.651091 4.362453 3.107638 4.037940 3.754667 4.989318 3.577699 3.091707 3.397529 1.411875 2.303902 0.000000 4.028231 3.819116 4.700381 3.402544 4.826094 3.988389 2.372153 3.250498 4.988311 2.511847 3.781853 3.380809 2.746334 3.293781 1.799961 5.710569 5.411681 6.578769 4.940963 4.107729 4.921420 1.417958 2.304164 2.319094 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:-.4929,2.15,-.6662;-1.1437,2.0106,.141;.4112,2.5212,-.3416;-1.4632,.8788,1.654;2.9071,-1.6466,1.1633;2.1455,-2.0919,.7561;.094,-.2738,-1.3405;-.3047,1.2192,-1.0249;2.6361,-1.4739,2.0703;-.1019,-.6154,-2.2194;-1.9976,1.585,1.2599;-2.7801,1.1088,.897;-3.7345,-.0735,.0219;-4.551,-.4988,.2982;-3.1122,-.7829,-.2194;1.8205,2.8003,.1195;2.3323,1.9627,-.0852;2.3244,3.5457,-.2198;2.8108,.4909,-.5997;2.0286,.1234,-1.0432;3.0261,-.1824,.08;-.2913,-1.2523,-.2968;.5952,-2.3415,-.2825;-.2369,-.5757,.9412;-1.6082,-1.7186,-.5391; 0.7908829 0.5802441 0.4040170 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= 1.40D-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 -860.028449411855 -860.028449412 1 8.574132071938e+02 -3.665515002707e+03 1.135422137882e+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. PT58.500S Tue Apr 25 04:13:14 2023 -24.65285 -24.65283 -24.64752 -19.19603 -19.15437 -19.15372 -19.15213 -19.15060 -19.13367 -19.12632 -6.86824 -1.20785 -1.16579 -1.16261 -1.10333 -1.05042 -1.04300 -1.03519 -1.03331 -1.02580 -1.00998 -0.60456 -0.59726 -0.59198 -0.57126 -0.56836 -0.56102 -0.54848 -0.53853 -0.52896 -0.51201 -0.50777 -0.46941 -0.44839 -0.44033 -0.43334 -0.42478 -0.42365 -0.41048 -0.40636 -0.40067 -0.39447 -0.38608 -0.37728 -0.37699 -0.35850 -0.34897 -0.34643 -0.34450 -0.33050 -0.32155 -0.02052 0.00501 0.01071 0.01965 0.04452 0.05800 0.07910 0.08389 0.08936 0.09725 0.10619 0.11740 0.12419 0.13227 0.13903 0.14009 0.14915 0.15579 0.15951 0.16550 0.17295 0.17902 0.18275 0.18877 0.19275 0.19857 0.20461 0.21461 0.21744 0.22780 0.23610 0.23821 0.24300 0.24535 0.25310 0.26274 0.26704 0.27154 0.27854 0.28039 0.28321 0.29053 0.29385 0.31476 0.31825 0.32217 0.33257 0.33508 0.34462 0.35445 0.35695 0.37003 0.37921 0.38947 0.40275 0.43502 0.45775 0.46534 0.47655 0.48083 0.48602 0.49230 0.50187 0.50703 0.52165 0.53181 0.53873 0.55365 0.56017 0.56885 0.57901 0.58854 0.59379 0.60047 0.60694 0.62139 0.63064 0.65269 0.67337 0.76810 0.91417 0.92939 0.93588 0.94420 0.94624 0.96062 0.96938 0.97158 0.98742 0.99231 1.00149 1.00928 1.01936 1.03091 1.05012 1.06025 1.07139 1.07676 1.08593 1.10386 1.11248 1.12697 1.18317 1.20120 1.21977 1.22563 1.25002 1.25979 1.27255 1.28129 1.30685 1.31708 1.32445 1.33659 1.34396 1.35297 1.36662 1.37626 1.37871 1.39194 1.40035 1.40489 1.42554 1.43702 1.44367 1.45643 1.46677 1.48142 1.49566 1.50782 1.51665 1.53060 1.55879 1.56010 1.58288 1.60005 1.61083 1.62771 1.64213 1.66129 1.68369 1.70134 1.71162 1.74159 1.75941 1.78440 1.81604 1.83753 1.86358 1.91830 1.99970 2.00684 2.01815 2.02968 2.04045 2.06819 2.10492 2.12973 2.16273 2.19165 2.22324 2.25262 2.27298 2.28130 2.31848 2.32748 2.33832 2.38071 2.39821 2.43302 2.46353 2.50666 2.52454 2.60678 2.63240 2.66276 2.66903 2.68457 2.69980 2.72978 2.75328 2.77728 2.80678 2.85441 3.06151 3.06792 3.08607 3.10150 3.11869 3.12549 3.13451 3.14419 3.15167 3.17465 3.19246 3.19603 3.21459 3.26124 3.27429 3.29311 3.30746 3.31393 3.33260 3.36055 3.48797 3.51005 3.65041 3.66559 3.69300 3.70353 3.74747 3.77961 3.79676 3.80427 3.81170 3.82037 3.82974 3.84981 3.86564 3.87744 3.88184 3.88361 3.89491 3.91220 3.91330 3.93164 3.96069 3.96331 4.08462 4.22665 4.24684 4.35753 4.64932 4.65932 4.93771 4.94694 4.97150 5.00017 5.00949 5.06727 5.13641 5.28041 5.31934 5.37076 5.37483 5.38161 5.44082 5.53346 5.59673 5.62230 5.63982 5.65202 5.69128 5.71412 5.75762 6.31795 6.34121 6.37824 6.41273 6.42937 6.47248 6.50092 6.60733 6.68173 14.54275 49.84406 49.86239 49.87824 49.88764 49.91413 49.92148 49.94829 66.82135 66.84702 66.85252 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 -0.651866 0.497105 0.479164 0.282593 -0.570975 0.290825 -0.837589 0.425540 0.252087 0.301110 -0.611456 0.386582 -0.625340 0.292453 0.300422 -0.705445 0.425056 0.296919 -0.684113 0.312432 0.418637 0.892951 -0.361384 -0.411830 -0.393879 -0.00000 -1.8355 2.2524 -0.3505 2.9266 -66.0444 -69.5955 -61.7204 11.5187 -0.3243 -4.0893 -0.2576 -3.8087 4.0663 11.5187 -0.3243 -4.0893 -94.8233 39.6692 -1.6678 22.2986 0.8129 20.2416 7.6160 -17.9141 -8.0991 -1.1025 -1513.4485 -1031.0678 -269.7556 194.2416 -45.7075 133.6285 -46.1449 36.3806 -8.3013 -440.2734 -345.9583 -256.4543 -11.8233 -18.5790 -0.9862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF60 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0284494 RMSD=2.947e-09 Dipole=0.2041124,0.5112146,1.0113154 Quadrupole=0.5606675,6.2365935,-6.797261,-0.442435,-4.8710702,-4.9608511 PG=C01 [X(B1F3H14O7)] 0 0.5819409108 1.853874308 1.3122026748 0 0.9939705633 1.0640361709 1.8607785671 0 1.2632286752 2.2131054679 0.6285719375 0 1.5033733078 -0.7779213449 1.719136388 0 0.7712762734 -0.9855342804 -3.2946643684 0 0.0174795384 -1.3054636275 -2.7716693013 0 -1.1506275654 0.6559910316 -0.1835886009 0 -0.1720733217 1.4421749588 0.7713390788 0 1.5263091898 -1.4874858074 -2.9721419661 0 -2.088304148 0.8716014382 -0.1429159865 0 1.4487479591 -0.1869769885 2.4856771162 0 0.7082315461 -0.5628455181 3.0160129557 0 -0.8716812772 -1.2043596786 3.424003768 0 -1.08138513 -1.9372559922 4.0094785651 0 -1.3056137513 -1.3885419145 2.5716564535 0 2.1243470799 2.5794072607 -0.5550138144 0 1.6225727259 2.2444795323 -1.3559336241 0 2.3846599272 3.4888316808 -0.7277226461 0 0.5158483186 1.6181645764 -2.3771519992 0 -0.2290999258 1.3709221899 -1.804891897 0 0.7402625497 0.7807653017 -2.8355222079 0 -0.9477300215 -0.8114195871 -0.2073756229 0 -1.3228809093 -1.3469605706 -1.4503669781 0 0.4275254038 -1.0399669524 0.0158514237 0 -1.7148421311 -1.4184753561 0.819087904 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:.5819,1.8539,1.3122;.994,1.064,1.8608;1.2632,2.2131,.6286;1.5034,-.7779,1.7191;.7713,-.9855,-3.2947;.0175,-1.3055,-2.7717;-1.1506,.656,-.1836;-.1721,1.4422,.7713;1.5263,-1.4875,-2.9721;-2.0883,.8716,-.1429;1.4487,-.187,2.4857;.7082,-.5628,3.016;-.8717,-1.2044,3.424;-1.0814,-1.9373,4.0095;-1.3056,-1.3885,2.5717;2.1243,2.5794,-.555;1.6226,2.2445,-1.3559;2.3847,3.4888,-.7277;.5158,1.6182,-2.3772;-.2291,1.3709,-1.8049;.7403,.7808,-2.8355;-.9477,-.8114,-.2074;-1.3229,-1.347,-1.4504;.4275,-1.04,.0159;-1.7148,-1.4185,.8191; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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/ CONF60 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 51 812.6773752981 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) -0.0261670786 0.000000 1.046207 0.000000 1.029831 1.706222 0.000000 2.817975 1.916341 3.192686 0.000000 5.414916 5.552380 5.085774 5.071220 0.000000 5.194039 5.294113 5.049144 4.759571 0.971642 0.000000 2.583430 2.990859 2.985115 3.566537 4.008380 3.451078 0.000000 1.015169 1.639977 1.635484 2.938413 4.828671 4.487578 1.577194 0.000000 5.514719 5.490972 5.169983 4.744692 0.962315 1.532935 4.420013 5.047877 0.000000 3.195691 3.681337 3.691558 4.369017 4.643239 4.010521 0.963005 2.198490 5.160934 0.000000 2.508679 1.470495 3.040338 0.969424 5.874437 5.562305 3.819991 2.867081 5.611161 4.532199 0.000000 2.959637 2.015678 3.703215 1.536358 6.325132 5.875873 3.895943 3.135858 6.114099 4.456129 0.985341 0.000000 3.990679 3.327153 4.904217 2.954540 6.920094 6.259968 4.068592 3.811853 6.836754 4.302639 2.701836 1.753317 0.000000 4.941115 4.234592 5.844078 3.642897 7.595303 6.898596 4.930673 4.767908 7.466283 5.113311 3.433223 2.465503 0.961194 0.000000 3.957569 3.436361 4.831811 2.998342 6.236153 5.505325 3.434459 3.541047 6.226016 3.617977 3.006270 2.221441 0.974021 1.555216 0.000000 2.528223 3.067597 1.508833 4.102319 4.695242 4.944156 3.816143 2.885491 4.768624 4.564302 4.165947 4.963000 6.255051 7.177155 6.106171 0.000000 2.890405 3.483651 2.017021 4.313371 3.862172 4.145205 3.404163 2.896504 4.068041 4.138455 4.549744 5.275510 6.400281 7.320242 6.099105 1.002710 0.000000 3.175559 3.809723 2.173619 4.996896 5.404826 5.724205 4.562820 3.601788 5.526113 5.215295 4.971261 5.765592 7.061631 7.993558 6.949302 0.961584 1.588659 0.000000 3.697467 4.300664 3.153872 4.847268 2.772421 2.991925 2.917986 3.227569 3.319655 3.511521 5.270289 5.820657 6.598885 7.482060 6.070314 2.613703 1.630950 3.116484 0.000000 3.256886 3.876496 2.976250 4.476356 2.961935 2.856309 1.997239 2.577847 3.551680 2.543251 4.863251 5.278179 5.863986 6.743689 5.284666 2.925977 2.096034 3.532361 0.971369 0.000000 4.287219 4.711672 3.784843 4.874090 1.825264 2.208810 3.259415 3.778792 2.404474 3.906299 5.454690 6.003897 6.761712 7.586836 6.174875 3.217378 2.260556 3.805323 0.980664 1.533019 0.000000 3.428236 3.400705 3.838606 3.117768 3.537888 2.784118 1.481562 2.576473 3.771189 2.034115 3.658629 3.632387 3.653369 4.366604 2.860799 4.588705 4.155016 5.465139 3.571116 2.798411 3.505927 0.000000 4.637400 4.705783 4.866623 4.284538 2.813815 1.882585 2.376176 3.746947 3.233177 2.686507 4.951760 4.968783 4.897286 5.496970 4.022275 5.301076 4.645757 6.136201 3.609962 2.951090 3.271457 1.404482 0.000000 3.174695 2.855074 3.414133 2.031575 3.328760 2.830000 2.325213 2.662951 3.214919 3.163653 2.805446 3.050805 3.651091 4.362453 3.107638 4.037940 3.754667 4.989318 3.577699 3.091707 3.397529 1.411875 2.303902 0.000000 4.028231 3.819116 4.700381 3.402544 4.826094 3.988389 2.372153 3.250498 4.988311 2.511847 3.781853 3.380809 2.746334 3.293781 1.799961 5.710569 5.411681 6.578769 4.940963 4.107729 4.921420 1.417958 2.304164 2.319094 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:-.4929,2.15,-.6662;-1.1437,2.0106,.141;.4112,2.5212,-.3416;-1.4632,.8788,1.654;2.9071,-1.6466,1.1633;2.1455,-2.0919,.7561;.094,-.2738,-1.3405;-.3047,1.2192,-1.0249;2.6361,-1.4739,2.0703;-.1019,-.6154,-2.2194;-1.9976,1.585,1.2599;-2.7801,1.1088,.897;-3.7345,-.0735,.0219;-4.551,-.4988,.2982;-3.1122,-.7829,-.2194;1.8205,2.8003,.1195;2.3323,1.9627,-.0852;2.3244,3.5457,-.2198;2.8108,.4909,-.5997;2.0286,.1234,-1.0432;3.0261,-.1824,.08;-.2913,-1.2523,-.2968;.5952,-2.3415,-.2825;-.2369,-.5757,.9412;-1.6082,-1.7186,-.5391; 0.7908829 0.5802441 0.4040170 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= 1.40D-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 -860.028449411855 -860.028449412 1 8.574132071938e+02 -3.665515002707e+03 1.135422137882e+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 7.4354 166.75 0.0183 0.000 51 52 0.66648 51 53 0.17742 -859.755203475 2 Singlet-A 7.6680 161.69 0.0628 0.000 50 52 0.64995 50 53 0.17783 51 54 0.12159 51 55 -0.11306 3 Singlet-A 7.8788 157.36 0.0269 0.000 47 52 -0.16728 48 52 0.58768 48 54 -0.13271 49 52 0.28411 4 Singlet-A 7.9254 156.44 0.0359 0.000 48 52 -0.28029 49 52 0.54611 49 53 -0.31707 5 Singlet-A 8.1258 152.58 0.0181 0.000 47 52 0.41352 48 52 0.17035 50 52 -0.14473 50 54 0.10442 50 55 -0.10291 51 52 -0.15432 51 53 0.28315 51 54 0.30120 51 55 -0.15092 6 Singlet-A 8.1524 152.08 0.0228 0.000 47 52 0.50514 50 52 0.11757 51 52 0.14755 51 53 -0.28281 51 54 -0.25352 51 55 0.12975 7 Singlet-A 8.3660 148.20 0.0171 0.000 46 52 0.43099 47 53 -0.12900 50 52 0.10393 50 53 -0.17770 50 54 -0.13460 51 53 0.38498 51 54 -0.14202 51 55 0.16372 8 Singlet-A 8.3820 147.92 0.0528 0.000 46 52 0.45003 46 55 0.11238 47 53 -0.12842 50 52 -0.11559 50 53 0.21821 50 54 0.16846 51 53 -0.30496 51 54 0.13415 51 55 -0.18033 9 Singlet-A 8.4416 146.87 0.0103 0.000 50 53 -0.28406 50 54 -0.27058 51 53 -0.19204 51 54 0.50528 51 55 0.18542 10 Singlet-A 8.5768 144.56 0.0003 0.000 50 53 0.26284 50 54 0.21790 50 55 -0.23003 51 55 0.56234 11 Singlet-A 8.5964 144.23 0.0155 0.000 48 52 -0.11576 48 53 -0.13702 49 52 0.32451 49 53 0.54313 49 54 -0.17220 49 56 -0.10575 49 57 -0.10483 12 Singlet-A 8.6426 143.46 0.0037 0.000 50 53 -0.46797 50 54 0.47361 50 55 -0.16671 13 Singlet-A 8.7855 141.12 0.0118 0.000 44 52 0.26294 46 52 -0.10874 50 54 0.23293 50 55 0.53920 51 55 0.13029 14 Singlet-A 8.7967 140.94 0.0209 0.000 44 52 0.44736 45 52 -0.44548 48 53 -0.11233 50 54 -0.11107 50 55 -0.18496 15 Singlet-A 8.8448 140.18 0.0054 0.000 44 52 0.11261 47 54 -0.14757 48 52 0.13042 48 54 0.58862 49 54 0.20969 16 Singlet-A 8.8632 139.89 0.0050 0.000 44 52 0.30150 45 52 0.29335 46 52 0.18281 46 55 -0.11204 47 53 0.17555 47 55 0.11278 48 53 0.42793 17 Singlet-A 8.9052 139.23 0.0034 0.000 43 52 -0.11860 44 52 0.26656 45 52 0.41902 48 53 -0.41424 48 54 -0.10403 49 53 -0.14057 18 Singlet-A 8.9361 138.75 0.0058 0.000 44 52 -0.15849 46 52 0.18709 46 55 -0.12666 47 53 0.50305 47 55 0.17621 48 53 -0.23177 50 55 0.18376 19 Singlet-A 9.0040 137.70 0.0037 0.000 46 53 -0.33864 46 55 -0.17670 47 52 -0.14490 47 53 -0.29985 47 54 0.36952 47 55 0.20743 48 53 -0.10510 48 55 0.10215 20 Singlet-A 9.0797 136.55 0.0030 0.000 48 54 -0.21929 49 53 0.17458 49 54 0.62944 PT3000.200S Tue Apr 25 04:19:30 2023 -24.65285 -24.65283 -24.64752 -19.19603 -19.15437 -19.15372 -19.15213 -19.15060 -19.13367 -19.12632 -6.86824 -1.20785 -1.16579 -1.16261 -1.10333 -1.05042 -1.04300 -1.03519 -1.03331 -1.02580 -1.00998 -0.60456 -0.59726 -0.59198 -0.57126 -0.56836 -0.56102 -0.54848 -0.53853 -0.52896 -0.51201 -0.50777 -0.46941 -0.44839 -0.44033 -0.43334 -0.42478 -0.42365 -0.41048 -0.40636 -0.40067 -0.39447 -0.38608 -0.37728 -0.37699 -0.35850 -0.34897 -0.34643 -0.34450 -0.33050 -0.32155 -0.02052 0.00501 0.01071 0.01965 0.04452 0.05800 0.07910 0.08389 0.08936 0.09725 0.10619 0.11740 0.12419 0.13227 0.13903 0.14009 0.14915 0.15579 0.15951 0.16550 0.17295 0.17902 0.18275 0.18877 0.19275 0.19857 0.20461 0.21461 0.21744 0.22780 0.23610 0.23821 0.24300 0.24535 0.25310 0.26274 0.26704 0.27154 0.27854 0.28039 0.28321 0.29053 0.29385 0.31476 0.31825 0.32217 0.33257 0.33508 0.34462 0.35445 0.35695 0.37003 0.37921 0.38947 0.40275 0.43502 0.45775 0.46534 0.47655 0.48083 0.48602 0.49230 0.50187 0.50703 0.52165 0.53181 0.53873 0.55365 0.56017 0.56885 0.57901 0.58854 0.59379 0.60047 0.60694 0.62139 0.63064 0.65269 0.67337 0.76810 0.91417 0.92939 0.93588 0.94420 0.94624 0.96062 0.96938 0.97158 0.98742 0.99231 1.00149 1.00928 1.01936 1.03091 1.05012 1.06025 1.07139 1.07676 1.08593 1.10386 1.11248 1.12697 1.18317 1.20120 1.21977 1.22563 1.25002 1.25979 1.27255 1.28129 1.30685 1.31708 1.32445 1.33659 1.34396 1.35297 1.36662 1.37626 1.37871 1.39194 1.40035 1.40489 1.42554 1.43702 1.44367 1.45643 1.46677 1.48142 1.49566 1.50782 1.51665 1.53060 1.55879 1.56010 1.58288 1.60005 1.61083 1.62771 1.64213 1.66129 1.68369 1.70134 1.71162 1.74159 1.75941 1.78440 1.81604 1.83753 1.86358 1.91830 1.99970 2.00684 2.01815 2.02968 2.04045 2.06819 2.10492 2.12973 2.16273 2.19165 2.22324 2.25262 2.27298 2.28130 2.31848 2.32748 2.33832 2.38071 2.39821 2.43302 2.46353 2.50666 2.52454 2.60678 2.63240 2.66276 2.66903 2.68457 2.69980 2.72978 2.75328 2.77728 2.80678 2.85441 3.06151 3.06792 3.08607 3.10150 3.11869 3.12549 3.13451 3.14419 3.15167 3.17465 3.19246 3.19603 3.21459 3.26124 3.27429 3.29311 3.30746 3.31393 3.33260 3.36055 3.48797 3.51005 3.65041 3.66559 3.69300 3.70353 3.74747 3.77961 3.79676 3.80427 3.81170 3.82037 3.82974 3.84981 3.86564 3.87744 3.88184 3.88361 3.89491 3.91220 3.91330 3.93164 3.96069 3.96331 4.08462 4.22665 4.24684 4.35753 4.64932 4.65932 4.93771 4.94694 4.97150 5.00017 5.00949 5.06727 5.13641 5.28041 5.31934 5.37076 5.37483 5.38161 5.44082 5.53346 5.59673 5.62230 5.63982 5.65202 5.69128 5.71412 5.75762 6.31795 6.34121 6.37824 6.41273 6.42937 6.47248 6.50092 6.60733 6.68173 14.54275 49.84406 49.86239 49.87824 49.88764 49.91413 49.92148 49.94829 66.82135 66.84702 66.85252 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 -0.651866 0.497105 0.479164 0.282593 -0.570975 0.290825 -0.837589 0.425540 0.252087 0.301110 -0.611456 0.386582 -0.625340 0.292453 0.300422 -0.705445 0.425056 0.296919 -0.684113 0.312432 0.418637 0.892951 -0.361384 -0.411830 -0.393879 -0.00000 -1.8355 2.2524 -0.3505 2.9266 -66.0444 -69.5955 -61.7204 11.5187 -0.3243 -4.0893 -0.2576 -3.8087 4.0663 11.5187 -0.3243 -4.0893 -94.8233 39.6692 -1.6678 22.2986 0.8129 20.2416 7.6160 -17.9141 -8.0991 -1.1025 -1513.4485 -1031.0678 -269.7556 194.2416 -45.7075 133.6285 -46.1449 36.3806 -8.3013 -440.2734 -345.9583 -256.4543 -11.8233 -18.5790 -0.9862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF60 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0284494 RMSD=2.947e-09 PG=C01[X(B1F3H14O7)] 0 0.5819409108 1.853874308 1.3122026748 0 0.9939705633 1.0640361709 1.8607785671 0 1.2632286752 2.2131054679 0.6285719375 0 1.5033733078 -0.7779213449 1.719136388 0 0.7712762734 -0.9855342804 -3.2946643684 0 0.0174795384 -1.3054636275 -2.7716693013 0 -1.1506275654 0.6559910316 -0.1835886009 0 -0.1720733217 1.4421749588 0.7713390788 0 1.5263091898 -1.4874858074 -2.9721419661 0 -2.088304148 0.8716014382 -0.1429159865 0 1.4487479591 -0.1869769885 2.4856771162 0 0.7082315461 -0.5628455181 3.0160129557 0 -0.8716812772 -1.2043596786 3.424003768 0 -1.08138513 -1.9372559922 4.0094785651 0 -1.3056137513 -1.3885419145 2.5716564535 0 2.1243470799 2.5794072607 -0.5550138144 0 1.6225727259 2.2444795323 -1.3559336241 0 2.3846599272 3.4888316808 -0.7277226461 0 0.5158483186 1.6181645764 -2.3771519992 0 -0.2290999258 1.3709221899 -1.804891897 0 0.7402625497 0.7807653017 -2.8355222079 0 -0.9477300215 -0.8114195871 -0.2073756229 0 -1.3228809093 -1.3469605706 -1.4503669781 0 0.4275254038 -1.0399669524 0.0158514237 0 -1.7148421311 -1.4184753561 0.819087904 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:.5819,1.8539,1.3122;.994,1.064,1.8608;1.2632,2.2131,.6286;1.5034,-.7779,1.7191;.7713,-.9855,-3.2947;.0175,-1.3055,-2.7717;-1.1506,.656,-.1836;-.1721,1.4422,.7713;1.5263,-1.4875,-2.9721;-2.0883,.8716,-.1429;1.4487,-.187,2.4857;.7082,-.5628,3.016;-.8717,-1.2044,3.424;-1.0814,-1.9373,4.0095;-1.3056,-1.3885,2.5717;2.1243,2.5794,-.555;1.6226,2.2445,-1.3559;2.3847,3.4888,-.7277;.5158,1.6182,-2.3772;-.2291,1.3709,-1.8049;.7403,.7808,-2.8355;-.9477,-.8114,-.2074;-1.3229,-1.347,-1.4504;.4275,-1.04,.0159;-1.7148,-1.4185,.8191; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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/ CONF60 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 51 812.6773752981 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) -0.0261670786 0.000000 1.046207 0.000000 1.029831 1.706222 0.000000 2.817975 1.916341 3.192686 0.000000 5.414916 5.552380 5.085774 5.071220 0.000000 5.194039 5.294113 5.049144 4.759571 0.971642 0.000000 2.583430 2.990859 2.985115 3.566537 4.008380 3.451078 0.000000 1.015169 1.639977 1.635484 2.938413 4.828671 4.487578 1.577194 0.000000 5.514719 5.490972 5.169983 4.744692 0.962315 1.532935 4.420013 5.047877 0.000000 3.195691 3.681337 3.691558 4.369017 4.643239 4.010521 0.963005 2.198490 5.160934 0.000000 2.508679 1.470495 3.040338 0.969424 5.874437 5.562305 3.819991 2.867081 5.611161 4.532199 0.000000 2.959637 2.015678 3.703215 1.536358 6.325132 5.875873 3.895943 3.135858 6.114099 4.456129 0.985341 0.000000 3.990679 3.327153 4.904217 2.954540 6.920094 6.259968 4.068592 3.811853 6.836754 4.302639 2.701836 1.753317 0.000000 4.941115 4.234592 5.844078 3.642897 7.595303 6.898596 4.930673 4.767908 7.466283 5.113311 3.433223 2.465503 0.961194 0.000000 3.957569 3.436361 4.831811 2.998342 6.236153 5.505325 3.434459 3.541047 6.226016 3.617977 3.006270 2.221441 0.974021 1.555216 0.000000 2.528223 3.067597 1.508833 4.102319 4.695242 4.944156 3.816143 2.885491 4.768624 4.564302 4.165947 4.963000 6.255051 7.177155 6.106171 0.000000 2.890405 3.483651 2.017021 4.313371 3.862172 4.145205 3.404163 2.896504 4.068041 4.138455 4.549744 5.275510 6.400281 7.320242 6.099105 1.002710 0.000000 3.175559 3.809723 2.173619 4.996896 5.404826 5.724205 4.562820 3.601788 5.526113 5.215295 4.971261 5.765592 7.061631 7.993558 6.949302 0.961584 1.588659 0.000000 3.697467 4.300664 3.153872 4.847268 2.772421 2.991925 2.917986 3.227569 3.319655 3.511521 5.270289 5.820657 6.598885 7.482060 6.070314 2.613703 1.630950 3.116484 0.000000 3.256886 3.876496 2.976250 4.476356 2.961935 2.856309 1.997239 2.577847 3.551680 2.543251 4.863251 5.278179 5.863986 6.743689 5.284666 2.925977 2.096034 3.532361 0.971369 0.000000 4.287219 4.711672 3.784843 4.874090 1.825264 2.208810 3.259415 3.778792 2.404474 3.906299 5.454690 6.003897 6.761712 7.586836 6.174875 3.217378 2.260556 3.805323 0.980664 1.533019 0.000000 3.428236 3.400705 3.838606 3.117768 3.537888 2.784118 1.481562 2.576473 3.771189 2.034115 3.658629 3.632387 3.653369 4.366604 2.860799 4.588705 4.155016 5.465139 3.571116 2.798411 3.505927 0.000000 4.637400 4.705783 4.866623 4.284538 2.813815 1.882585 2.376176 3.746947 3.233177 2.686507 4.951760 4.968783 4.897286 5.496970 4.022275 5.301076 4.645757 6.136201 3.609962 2.951090 3.271457 1.404482 0.000000 3.174695 2.855074 3.414133 2.031575 3.328760 2.830000 2.325213 2.662951 3.214919 3.163653 2.805446 3.050805 3.651091 4.362453 3.107638 4.037940 3.754667 4.989318 3.577699 3.091707 3.397529 1.411875 2.303902 0.000000 4.028231 3.819116 4.700381 3.402544 4.826094 3.988389 2.372153 3.250498 4.988311 2.511847 3.781853 3.380809 2.746334 3.293781 1.799961 5.710569 5.411681 6.578769 4.940963 4.107729 4.921420 1.417958 2.304164 2.319094 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:-.4929,2.15,-.6662;-1.1437,2.0106,.141;.4112,2.5212,-.3416;-1.4632,.8788,1.654;2.9071,-1.6466,1.1633;2.1455,-2.0919,.7561;.094,-.2738,-1.3405;-.3047,1.2192,-1.0249;2.6361,-1.4739,2.0703;-.1019,-.6154,-2.2194;-1.9976,1.585,1.2599;-2.7801,1.1088,.897;-3.7345,-.0735,.0219;-4.551,-.4988,.2982;-3.1122,-.7829,-.2194;1.8205,2.8003,.1195;2.3323,1.9627,-.0852;2.3244,3.5457,-.2198;2.8108,.4909,-.5997;2.0286,.1234,-1.0432;3.0261,-.1824,.08;-.2913,-1.2523,-.2968;.5952,-2.3415,-.2825;-.2369,-.5757,.9412;-1.6082,-1.7186,-.5391; 0.7908829 0.5802441 0.4040170 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= 4.80D-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 -860.033981793572 -860.072799903605 -0.038818110033 -860.072997586458 -0.000197682853 -860.073298289402 -0.000300702944 -860.073316288474 -0.000017999072 -860.073317599285 -0.000001310811 -860.073317683341 -0.000000084056 -860.073317698228 -0.000000014887 -860.073317698276 -0.000000000049 -860.073317698419 -0.000000000142 -860.073317698 10 8.572769540328e+02 -3.665759740869e+03 1.135758260918e+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. PT1426.200S Tue Apr 25 04:22:29 2023 -24.64928 -24.64817 -24.64425 -19.19408 -19.15320 -19.15276 -19.14855 -19.14791 -19.13244 -19.12522 -6.85590 -1.20198 -1.16050 -1.15777 -1.10038 -1.04761 -1.04061 -1.03158 -1.02928 -1.02300 -1.00745 -0.60157 -0.59416 -0.58657 -0.56775 -0.56591 -0.55787 -0.54532 -0.53568 -0.52516 -0.50728 -0.50286 -0.46729 -0.44653 -0.43843 -0.43095 -0.42275 -0.42138 -0.40891 -0.40490 -0.39868 -0.39185 -0.38456 -0.37497 -0.37430 -0.35809 -0.34826 -0.34409 -0.34300 -0.32971 -0.32118 -0.01985 0.00518 0.01086 0.01899 0.04384 0.05747 0.07769 0.08206 0.08878 0.09642 0.10533 0.11629 0.12297 0.12931 0.13660 0.13880 0.14627 0.15379 0.15645 0.16472 0.17003 0.17471 0.18076 0.18581 0.19057 0.19461 0.19996 0.21147 0.21394 0.22211 0.22721 0.23239 0.23847 0.24088 0.24827 0.25407 0.26181 0.26320 0.26933 0.27417 0.27873 0.28527 0.28960 0.30126 0.30239 0.31528 0.32321 0.32433 0.33449 0.33871 0.35476 0.36020 0.36921 0.38165 0.38821 0.40030 0.41208 0.42713 0.43575 0.45334 0.45559 0.46469 0.47222 0.47556 0.48314 0.49019 0.49501 0.50372 0.51541 0.51896 0.53049 0.54136 0.54439 0.55291 0.56009 0.56231 0.57146 0.57445 0.59064 0.61314 0.63064 0.63282 0.64075 0.66573 0.67512 0.67620 0.69244 0.70103 0.71215 0.71976 0.73655 0.74331 0.75438 0.76979 0.77529 0.79014 0.80334 0.81298 0.81834 0.82695 0.83372 0.84095 0.85399 0.87587 0.88334 0.89147 0.90076 0.91286 0.92002 0.92777 0.93497 0.94064 0.96075 0.96341 0.97062 0.97779 0.98793 1.00020 1.00889 1.01201 1.01827 1.02444 1.03508 1.03985 1.05352 1.05876 1.06707 1.07052 1.07522 1.08826 1.11017 1.11470 1.11942 1.13638 1.13738 1.14461 1.15920 1.16469 1.17102 1.17768 1.18417 1.19940 1.20545 1.21437 1.22550 1.23307 1.24616 1.25399 1.26896 1.28367 1.28476 1.29089 1.29906 1.31235 1.31932 1.33743 1.34078 1.35505 1.36318 1.36896 1.37728 1.38450 1.40070 1.41015 1.42823 1.43637 1.44024 1.45066 1.45337 1.46126 1.47277 1.49013 1.49935 1.50845 1.51369 1.52755 1.54104 1.54477 1.57466 1.58375 1.59588 1.60974 1.61329 1.62535 1.64002 1.64893 1.65638 1.66527 1.67839 1.69464 1.70204 1.72639 1.72709 1.76021 1.78244 1.78669 1.81441 1.81805 1.82798 1.85004 1.87096 1.89924 1.91110 1.92930 1.95470 1.99094 2.02978 2.03577 2.06536 2.09354 2.10569 2.14777 2.16576 2.20232 2.21571 2.23946 2.25643 2.28388 2.31115 2.33108 2.36125 2.38455 2.52773 2.57840 2.59474 2.66939 2.69730 2.71506 2.72901 2.73237 2.75026 2.76374 2.77731 2.78419 2.79687 2.81395 2.84835 2.87610 2.89210 2.91101 2.94140 2.99297 3.00873 3.03473 3.12746 3.14451 3.15266 3.16338 3.20205 3.23117 3.23931 3.25705 3.28127 3.28800 3.31896 3.32610 3.34010 3.35199 3.35779 3.36845 3.37328 3.38255 3.39610 3.40276 3.42656 3.44344 3.44599 3.45255 3.47107 3.48541 3.48967 3.50107 3.51373 3.53610 3.54814 3.56191 3.56923 3.59548 3.63824 3.71798 3.74139 3.77628 3.79716 3.83312 3.88355 3.90905 3.97136 3.99098 3.99782 4.02872 4.04856 4.07919 4.08152 4.09606 4.12626 4.15504 4.16595 4.18189 4.20163 4.21846 4.23277 4.26272 4.27254 4.27893 4.31483 4.33180 4.33886 4.36188 4.37981 4.58043 4.61113 4.62210 4.62599 4.66018 4.66545 4.67380 4.69496 4.70659 4.72515 4.73638 4.74723 4.74991 4.76357 4.76772 4.78333 4.80252 4.83526 4.86366 4.86955 4.88901 4.89698 4.92259 4.93932 4.95288 4.96548 4.97812 5.00173 5.04385 5.05218 5.05315 5.07470 5.08693 5.09342 5.10495 5.11494 5.12485 5.13318 5.15252 5.16472 5.17553 5.17907 5.18907 5.21326 5.22918 5.25118 5.25778 5.26680 5.27633 5.28296 5.30012 5.31762 5.32748 5.36389 5.37316 5.39179 5.39859 5.40345 5.41248 5.42977 5.44462 5.45065 5.46249 5.47363 5.48828 5.50426 5.53070 5.54404 5.55248 5.56535 5.58153 5.58687 5.60005 5.60677 5.62525 5.64105 5.65792 5.67483 5.72336 5.74245 5.75855 5.76957 5.77782 5.79084 5.82640 5.82913 5.88580 5.90290 5.92943 6.08438 6.43827 6.49044 6.51608 6.53217 6.56654 6.60932 6.64501 6.64973 6.65421 6.66969 6.67233 6.70119 6.71428 6.73244 6.76365 6.76911 6.81910 6.86492 6.88070 6.89025 6.91595 6.94689 6.96349 6.96576 6.98077 7.00496 7.02397 7.02828 7.03086 7.06895 7.07567 7.08778 7.09724 7.15352 7.15682 7.25144 7.35763 7.37966 7.39298 7.44162 7.46937 7.65668 8.05071 8.06927 14.33588 14.34997 14.36565 14.37316 14.38338 14.38790 14.39028 14.40063 14.40931 14.40969 14.41663 14.42397 14.42431 14.43393 14.44711 14.45936 14.46646 14.47568 14.49507 14.50617 14.56784 14.64465 14.65019 14.65899 14.66588 14.66979 14.67807 14.79665 14.87865 14.97094 15.00463 15.04892 15.05979 15.08239 15.08979 16.01252 19.34042 19.36095 19.36667 19.37766 19.39571 19.40146 19.41442 19.44038 19.46432 19.47793 19.51562 19.58641 19.59147 19.63412 19.64745 49.97217 49.98985 50.00336 50.02541 50.04118 50.05504 50.14788 66.99579 67.06657 67.07653 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 -0.857680 0.602426 0.572659 0.287997 -0.558890 0.310195 -1.001440 0.552455 0.223744 0.269980 -0.674807 0.400149 -0.633793 0.245136 0.368670 -0.755373 0.509680 0.248447 -0.740304 0.334491 0.410599 1.147605 -0.475427 -0.366241 -0.420277 -0.00000 -1.7084 2.4177 -0.3425 2.9801 -65.0171 -68.6228 -61.4601 10.6995 -0.2096 -3.7269 0.0163 -3.5895 3.5732 10.6995 -0.2096 -3.7269 -89.8906 40.1736 -1.5502 21.2708 1.5905 19.7758 7.3733 -16.8428 -7.6094 -1.1798 -1494.2925 -1022.5131 -269.9132 180.5440 -43.2645 129.4901 -42.5089 35.5719 -7.2099 -436.6184 -344.3160 -254.3979 -12.1455 -18.2495 -1.3433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF60 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0733177 RMSD=2.508e-09 Dipole=0.254451,0.5727462,0.990898 Quadrupole=0.4962323,5.6633457,-6.159578,-0.3187586,-4.6088024,-4.6474452 PG=C01 [X(B1F3H14O7)] 0 0.5819409108 1.853874308 1.3122026748 0 0.9939705633 1.0640361709 1.8607785671 0 1.2632286752 2.2131054679 0.6285719375 0 1.5033733078 -0.7779213449 1.719136388 0 0.7712762734 -0.9855342804 -3.2946643684 0 0.0174795384 -1.3054636275 -2.7716693013 0 -1.1506275654 0.6559910316 -0.1835886009 0 -0.1720733217 1.4421749588 0.7713390788 0 1.5263091898 -1.4874858074 -2.9721419661 0 -2.088304148 0.8716014382 -0.1429159865 0 1.4487479591 -0.1869769885 2.4856771162 0 0.7082315461 -0.5628455181 3.0160129557 0 -0.8716812772 -1.2043596786 3.424003768 0 -1.08138513 -1.9372559922 4.0094785651 0 -1.3056137513 -1.3885419145 2.5716564535 0 2.1243470799 2.5794072607 -0.5550138144 0 1.6225727259 2.2444795323 -1.3559336241 0 2.3846599272 3.4888316808 -0.7277226461 0 0.5158483186 1.6181645764 -2.3771519992 0 -0.2290999258 1.3709221899 -1.804891897 0 0.7402625497 0.7807653017 -2.8355222079 0 -0.9477300215 -0.8114195871 -0.2073756229 0 -1.3228809093 -1.3469605706 -1.4503669781 0 0.4275254038 -1.0399669524 0.0158514237 0 -1.7148421311 -1.4184753561 0.819087904