Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF53 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:.1301,1.7668,1.7013;.6618,.9315,2.0227;.4731,2.0183,.769;2.1072,-.5176,1.8494;2.3404,.0705,-1.6016;1.6555,-.6123,-1.846;-2.0592,.777,1.0144;-.831,1.4244,1.5252;2.8998,.1998,-2.3704;-2.8056,.6096,1.5924;1.2643,-.3706,2.3472;.6363,-1.0078,1.9893;3.3996,-.7179,.8065;3.7421,-1.6093,.7235;3.1268,-.4405,-.0895;.7585,2.1921,-.731;1.3974,1.5256,-1.0513;-.0799,1.9368,-1.1373;.4851,-1.7219,-2.0685;-.1738,-1.4093,-2.6947;.0092,-1.711,-1.2208;-1.9342,-.2203,-.0502;-.8506,-1.1148,.2689;-3.0839,-.9538,-.2004;-1.5747,.4331,-1.2428; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071817/Gau-25510.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071817/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF53/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/ CONF53 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 23 23 24 25 1.041 1.0247 1.0354 1.4709 1.5368 0.99 1.6727 0.9975 0.9595 1.7793 1.8192 1.628 1.4794 0.9588 1.4641 0.9636 0.9584 0.9769 0.9772 0.966 0.9612 0.9722 1.8205 1.441 1.372 1.4065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 3 3 17 6 6 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 21 22 22 22 22 22 22 23 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 23 24 25 24 25 25 22 107.8721 105.1507 103.7185 107.23 108.3699 105.4077 117.5074 115.8993 101.6424 120.968 118.5752 112.7004 111.6715 103.6816 105.6612 116.1938 108.7906 106.5251 111.3566 102.6781 104.4412 111.1138 103.0157 103.2292 161.5061 109.0246 111.8546 108.7804 108.816 106.4942 111.6995 112.1612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 11 5 1 5 5 1 1 11 5 1 5 5 2 3 4 6 8 15 17 2 3 4 6 8 15 17 11 16 13 19 7 13 16 11 16 13 19 7 13 16 5 4 3 1 6 1 2 5 4 3 1 6 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.8707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6154 173.7051 174.21 166.9367 171.4477 175.3827 188.5626 167.2435 185.9383 183.0429 180.2481 174.6027 189.767 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 8 8 8 10 10 10 6 20 19 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 19 21 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 21 21 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 4 14 4 14 4 14 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 23 24 25 23 24 25 23 23 22 21 21 21 86.0692 -59.8802 -163.5352 50.5154 22.1903 -89.5027 130.1816 18.4886 0.6574 109.6875 -107.7187 1.3114 -67.6374 56.0676 169.7689 -66.5261 41.6338 165.3388 87.9482 -18.9516 -154.6075 98.4927 -23.9811 -130.8809 -69.4163 -178.5633 162.1052 52.9581 55.7088 -53.4383 -162.8023 -44.2643 -53.417 65.121 45.1954 165.5851 -70.5556 -104.4562 15.9334 139.7927 47.4144 -68.3162 53.2436 -147.148 90.611 -29.9377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 817.2994559938 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= 1.83D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 43 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00081 0.00201 0.00337 0.00435 0.00515 0.00638 0.00764 0.00934 0.01032 0.01428 0.01505 0.02045 0.02100 0.02289 0.02579 0.02925 0.03279 0.03379 0.03996 0.04240 0.04482 0.04662 0.04832 0.05204 0.05684 0.05991 0.06163 0.06340 0.06471 0.07232 0.07450 0.07554 0.08497 0.08781 0.08916 0.09549 0.10098 0.10500 0.10573 0.11284 0.11859 0.12128 0.12712 0.13276 0.15241 0.17170 0.19598 0.20348 0.22328 0.30524 0.33143 0.36130 0.38806 0.40650 0.41675 0.43090 0.47169 0.48582 0.50047 0.50693 0.51478 0.52917 0.54171 0.54717 0.55560 0.55757 0.56085 0.56876 -6.15435446e-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 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.97173 1.93363 1.93747 2.80071 2.94286 1.86087 3.27087 1.88266 1.81884 3.40664 3.54635 3.16181 2.87765 1.81439 2.75389 1.83425 1.81607 1.84946 1.84520 1.84102 1.82396 1.84043 3.49334 2.74334 2.60031 2.71894 1.85328 1.80203 1.80726 1.87192 1.89596 1.73278 2.10485 2.08758 1.73115 2.21161 2.07988 1.96226 1.94593 1.79217 1.85306 2.18290 1.98308 1.87399 2.01725 1.78868 1.83259 1.96301 1.86294 1.78842 2.77441 1.87695 1.96323 1.92677 1.93401 1.83466 1.92345 1.91137 3.06750 3.11500 2.95418 2.95505 2.85923 2.92104 3.02914 3.33903 2.89027 3.19761 3.15650 3.05695 3.06126 3.41738 2.30928 -1.10390 -2.09731 0.77270 0.54181 -1.39966 2.39287 0.45139 -0.25980 1.67210 -2.10058 -0.16868 -1.00209 1.46356 3.07817 -0.73936 0.76742 -3.05011 1.66205 -0.19443 -2.63442 1.79229 -0.25164 -2.10812 -1.33392 3.03734 2.60249 0.69056 0.84488 -1.06704 2.97256 -0.96344 -1.42676 0.92042 0.90580 3.04004 -1.08674 -2.47680 -0.34256 1.81384 1.21131 -0.85478 0.67980 -2.55247 1.57848 -0.49917 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00009 0.00006 -0.00000 -0.00008 -0.00002 -0.00000 0.00011 0.00013 0.00009 0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00053 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00005 0.00008 -0.00002 0.00000 -0.00008 0.00004 -0.00001 -0.00007 0.00004 -0.00009 0.00002 0.00043 -0.00007 -0.00004 -0.00002 -0.00019 -0.00003 -0.00033 0.00011 -0.00001 -0.00035 0.00005 -0.00007 0.00001 0.00001 -0.00004 0.00004 0.00003 0.00002 -0.00006 0.00001 0.00005 0.00002 0.00008 0.00009 0.00002 0.00001 0.00010 -0.00004 0.00000 -0.00003 0.00006 0.00021 0.00004 0.00017 0.00000 0.00008 0.00009 0.00007 0.00008 0.00005 -0.00010 0.00007 -0.00008 -0.00007 0.00047 -0.00007 0.00047 0.00000 0.00055 -0.00001 0.00024 0.00002 0.00027 -0.00007 0.00018 -0.00028 -0.00020 -0.00029 -0.00021 -0.00024 -0.00016 -0.00034 0.00001 -0.00044 -0.00009 0.00006 0.00006 0.00007 -0.00007 -0.00006 -0.00005 -0.00060 -0.00027 0.00069 -0.00017 -0.00013 -0.00016 0.00002 -0.00001 -0.00001 -0.00000 0.00005 -0.00001 0.00012 0.00002 -0.00000 -0.00008 0.00011 -0.00009 0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00002 0.00004 -0.00002 -0.00000 -0.00003 -0.00003 0.00002 -0.00004 0.00011 0.00008 -0.00005 -0.00011 0.00008 0.00003 0.00000 -0.00016 0.00002 -0.00007 0.00006 -0.00000 -0.00004 0.00016 -0.00004 -0.00002 -0.00018 -0.00016 -0.00004 -0.00001 0.00007 -0.00002 -0.00002 -0.00004 -0.00001 0.00002 -0.00014 -0.00003 0.00011 0.00008 0.00007 -0.00000 0.00015 -0.00021 -0.00002 0.00003 0.00008 -0.00020 0.00008 0.00005 -0.00005 -0.00043 0.00010 -0.00044 0.00008 -0.00008 0.00005 -0.00012 0.00000 0.00017 0.00020 0.00021 0.00023 0.00002 0.00009 -0.00000 0.00007 0.00012 0.00019 -0.00022 -0.00019 -0.00010 -0.00007 -0.00018 -0.00015 -0.00030 -0.00010 -0.00042 -0.00022 -0.00034 -0.00013 -0.00000 -0.00004 -0.00007 -0.00010 -0.00015 -0.00017 -0.00017 0.00032 0.00030 0.00031 0.00016 0.00045 -0.00005 -0.00003 -0.00003 -0.00003 -0.00000 0.00000 -0.00001 0.00009 0.00011 -0.00001 0.00004 -0.00000 -0.00000 0.00003 0.00025 -0.00001 0.00013 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00003 0.00048 -0.00005 0.00005 -0.00003 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00019 0.00006 -0.00004 -0.00019 0.00013 0.00002 -0.00007 -0.00012 -0.00007 -0.00006 0.00049 -0.00007 -0.00009 0.00014 -0.00023 -0.00004 -0.00051 -0.00005 -0.00005 -0.00036 0.00012 -0.00009 -0.00001 -0.00003 -0.00005 0.00006 -0.00011 -0.00000 0.00005 0.00008 0.00012 0.00002 0.00024 -0.00012 0.00000 0.00004 0.00019 -0.00024 0.00008 0.00002 0.00001 -0.00022 0.00014 -0.00027 0.00009 0.00000 0.00014 -0.00005 0.00009 0.00022 0.00009 0.00028 0.00015 -0.00005 0.00057 -0.00007 0.00054 0.00012 0.00074 -0.00023 0.00005 -0.00008 0.00020 -0.00025 0.00003 -0.00059 -0.00030 -0.00071 -0.00043 -0.00058 -0.00030 -0.00034 -0.00003 -0.00050 -0.00019 -0.00010 -0.00010 -0.00010 0.00025 0.00025 0.00025 -0.00044 0.00017 0.00064 -0.00021 -0.00016 -0.00019 1.97172 1.93364 1.93746 2.80079 2.94297 1.86087 3.27091 1.88266 1.81884 3.40667 3.54659 3.16180 2.87778 1.81438 2.75390 1.83426 1.81607 1.84946 1.84520 1.84103 1.82396 1.84040 3.49382 2.74329 2.60036 2.71891 1.85324 1.80198 1.80723 1.87193 1.89597 1.73297 2.10490 2.08754 1.73096 2.21174 2.07991 1.96219 1.94581 1.79210 1.85300 2.18338 1.98302 1.87390 2.01739 1.78845 1.83255 1.96250 1.86289 1.78838 2.77405 1.87707 1.96314 1.92676 1.93399 1.83461 1.92352 1.91126 3.06750 3.11505 2.95426 2.95517 2.85925 2.92128 3.02902 3.33903 2.89030 3.19780 3.15626 3.05703 3.06128 3.41739 2.30907 -1.10376 -2.09757 0.77278 0.54182 -1.39953 2.39282 0.45148 -0.25958 1.67219 -2.10030 -0.16853 -1.00214 1.46412 3.07810 -0.73882 0.76754 -3.04938 1.66183 -0.19438 -2.63450 1.79248 -0.25189 -2.10809 -1.33450 3.03704 2.60178 0.69013 0.84430 -1.06734 2.97222 -0.96347 -1.42726 0.92023 0.90571 3.03994 -1.08683 -2.47655 -0.34231 1.81410 1.21087 -0.85461 0.68044 -2.55268 1.57832 -0.49936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001133 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.074817e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 23 23 24 25 1.0434 1.0232 1.0253 1.4821 1.5573 0.9847 1.7309 0.9963 0.9625 1.8027 1.8766 1.6732 1.5228 0.9601 1.4573 0.9706 0.961 0.9787 0.9764 0.9742 0.9652 0.9739 1.8486 1.4517 1.376 1.4388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 A30 A31 A32 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 3 3 17 6 6 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 21 22 22 22 22 22 22 23 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 23 24 25 24 25 25 22 106.1851 103.2487 103.5481 107.2533 108.6305 99.2809 120.5989 119.6097 99.1875 126.7161 119.1684 112.4293 111.4936 102.6837 106.1723 125.0707 113.6222 107.3717 115.5801 102.4839 104.9996 112.472 106.7388 102.4691 158.9617 107.5416 112.4847 110.3959 110.8108 105.1181 110.2058 109.5134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 11 5 1 5 5 1 1 11 5 1 5 2 3 4 6 8 15 17 2 3 4 6 8 15 11 16 13 19 7 13 16 11 16 13 19 7 13 5 4 3 1 6 1 2 5 4 3 1 6 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.7547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.4763 169.262 169.312 163.822 167.3635 173.5569 191.3122 165.6 183.2094 180.8543 175.1501 175.3972 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 8 8 8 10 10 10 6 20 19 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 19 21 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 21 21 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 4 14 4 14 4 14 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 23 24 25 23 24 25 23 23 22 21 21 132.3121 -63.2489 -120.1668 44.2723 31.0436 -80.1949 137.1012 25.8628 -14.8856 95.804 -120.3544 -9.6648 -57.4155 83.8558 176.3663 -42.3624 43.9701 -174.7586 95.2286 -11.1397 -150.9412 102.6904 -14.4182 -120.7865 -76.4279 174.0267 149.1115 39.5661 48.4083 -61.1371 170.3153 -55.2012 -81.7472 52.7362 51.8988 174.1816 -62.2655 -141.9101 -19.6272 103.9256 69.4031 -48.9753 38.9494 -146.2459 90.4403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262664185 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:.1301,1.7668,1.7013;.6618,.9315,2.0227;.4731,2.0183,.769;2.1072,-.5176,1.8494;2.3404,.0705,-1.6016;1.6555,-.6123,-1.846;-2.0592,.777,1.0144;-.831,1.4245,1.5252;2.8999,.1998,-2.3704;-2.8056,.6096,1.5924;1.2643,-.3706,2.3472;.6363,-1.0078,1.9894;3.3996,-.7179,.8065;3.7421,-1.6093,.7235;3.1268,-.4405,-.0895;.7585,2.1921,-.731;1.3974,1.5256,-1.0513;-.08,1.9368,-1.1373;.4851,-1.7218,-2.0685;-.1738,-1.4093,-2.6947;.0091,-1.711,-1.2208;-1.9342,-.2203,-.0502;-.8506,-1.1148,.2689;-3.0839,-.9538,-.2004;-1.5747,.4331,-1.2428; 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0.8518828 0.5384601 0.4621643 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 1.71D-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 1.53668112e+00 6.62450217e-01 1.90055866e-02 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 0.000545370 0.001507790 0.000761396 -0.001095992 0.002301776 -0.000845583 -0.000149278 -0.000388392 0.002252037 -0.000124026 -0.000538067 0.000543437 0.000636909 0.002505945 0.003056624 -0.000316780 -0.001744692 -0.001279670 0.000760746 0.002243295 0.002515558 -0.000027483 -0.000574861 -0.000506921 0.002014609 0.000317148 -0.002689649 -0.001965073 -0.000723644 -0.000032047 0.001273731 0.000586561 0.002147932 -0.003021899 -0.002723170 -0.002235088 -0.000015048 0.001739837 0.002510514 0.002421037 -0.003027171 -0.000337434 -0.000448066 0.000450104 -0.003135441 0.001071326 0.001774856 0.000840269 0.001308406 -0.001180403 -0.001264190 -0.004023351 -0.001941130 -0.002433985 0.002255657 -0.000493286 -0.000227496 -0.002711566 0.000541971 -0.002443361 -0.002570280 0.000203188 0.003598412 -0.003089795 0.001957309 0.002548302 0.009414393 -0.004413958 0.002977253 -0.007413834 -0.003219407 -0.000149529 0.005270285 0.004838401 -0.006171340 0.009414393 0.002565955 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.031317903007 -860.031318462460 -0.000000559453 -860.031318455093 0.000000007368 -860.031318473983 -0.000000018890 -860.031318474126 -0.000000000143 -860.031318474145 -0.000000000019 -860.031318474 6 8.574095667883e+02 -3.680895933233e+03 1.143060908743e+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) PT17982.900S Tue Apr 25 01:28:03 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 -0.670713 0.481532 0.443273 0.447411 -0.786638 0.442024 -0.839175 0.474838 0.302907 0.313487 -0.640120 0.272392 -0.676704 0.278311 0.399170 -0.609103 0.389900 0.283385 -0.539509 0.262627 0.282807 0.916901 -0.469603 -0.332968 -0.426432 -0.00000 -24.65488 -24.64640 -24.63435 -19.19115 -19.16656 -19.15150 -19.15119 -19.14881 -19.14781 -19.13765 -6.86087 -1.20095 -1.15927 -1.15407 -1.10036 -1.06014 -1.04553 -1.03985 -1.03451 -1.03097 -1.02197 -0.59323 -0.59107 -0.58708 -0.58233 -0.56876 -0.56226 -0.55954 -0.55512 -0.52751 -0.50412 -0.50087 -0.46571 -0.46250 -0.44425 -0.43085 -0.42892 -0.42529 -0.41696 -0.40782 -0.39740 -0.39338 -0.39014 -0.37078 -0.36399 -0.36308 -0.34726 -0.34701 -0.34566 -0.34475 -0.33444 -0.02307 0.00249 0.01711 0.02719 0.04166 0.04453 0.07105 0.09043 0.09450 0.09545 0.09954 0.11269 0.11999 0.12695 0.13537 0.14152 0.14884 0.15143 0.15615 0.15855 0.17042 0.18432 0.18935 0.19318 0.20020 0.20268 0.21450 0.21603 0.21914 0.23134 0.23239 0.23406 0.23763 0.24739 0.25301 0.25703 0.26568 0.26751 0.27487 0.28314 0.29000 0.29744 0.29979 0.30691 0.31161 0.32334 0.33072 0.34225 0.34601 0.36604 0.37349 0.38411 0.38933 0.40845 0.42200 0.43245 0.43822 0.46190 0.47193 0.48041 0.48158 0.49297 0.50242 0.50916 0.51210 0.53173 0.53379 0.54600 0.55702 0.56343 0.58056 0.58493 0.60202 0.60480 0.61603 0.62209 0.64271 0.66567 0.66832 0.76797 0.92211 0.92868 0.93699 0.94349 0.95733 0.96587 0.97225 0.97662 0.98550 0.99742 1.00164 1.01441 1.02720 1.03418 1.03526 1.05117 1.06180 1.06796 1.07619 1.08570 1.09582 1.11971 1.18507 1.20776 1.22930 1.25094 1.25408 1.28126 1.28503 1.29029 1.30519 1.31471 1.32505 1.34027 1.34220 1.35829 1.36790 1.37838 1.39081 1.39557 1.42250 1.43149 1.43503 1.44280 1.44928 1.47059 1.48198 1.48761 1.50405 1.51063 1.52560 1.53893 1.54299 1.55723 1.57446 1.58594 1.61709 1.62357 1.64227 1.64970 1.70241 1.70675 1.71536 1.73616 1.75556 1.78208 1.79708 1.80546 1.87469 1.96318 1.99200 2.00899 2.02387 2.03092 2.05485 2.08482 2.12633 2.17684 2.19416 2.21013 2.22832 2.24959 2.27625 2.29720 2.30927 2.33458 2.35566 2.38918 2.42394 2.44325 2.46735 2.52174 2.56323 2.58384 2.61903 2.64461 2.66613 2.69324 2.71110 2.73406 2.77238 2.81139 2.82785 2.90357 3.02531 3.05992 3.09313 3.10276 3.10562 3.11423 3.12360 3.12891 3.13162 3.13956 3.14687 3.16064 3.22034 3.25998 3.28645 3.29106 3.29652 3.32345 3.32599 3.32842 3.48358 3.51994 3.63798 3.66192 3.69731 3.70213 3.71880 3.78014 3.80324 3.80697 3.82805 3.83771 3.84577 3.85935 3.87045 3.87117 3.87652 3.88215 3.89145 3.89785 3.90854 3.92792 3.94203 3.98573 4.09252 4.21853 4.23726 4.35654 4.63674 4.67209 4.94062 4.96312 4.98569 4.99514 5.01240 5.01680 5.17131 5.25601 5.33643 5.36867 5.39297 5.41377 5.43904 5.54879 5.58656 5.63057 5.63583 5.65148 5.66888 5.69501 5.71758 6.32099 6.34440 6.38675 6.42254 6.44615 6.46908 6.55771 6.60332 6.65165 14.54280 49.84858 49.86773 49.88450 49.89720 49.90931 49.92229 49.95116 66.83910 66.84608 66.85372 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 -0.616817 0.444525 0.445049 0.422182 -0.766684 0.429050 -0.831743 0.457641 0.308072 0.329859 -0.614498 0.280689 -0.684396 0.289692 0.390707 -0.611993 0.373156 0.276850 -0.550965 0.269322 0.287774 0.936851 -0.489637 -0.325675 -0.449015 -0.00000 1.61717665e+00 4.82644438e-01 3.23325697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1105 1.2268 0.8218 4.3676 -57.9869 -68.0698 -71.8855 13.5972 -6.1663 3.4877 7.9938 -2.0891 -5.9047 13.5972 -6.1663 3.4877 59.5444 31.8668 -18.8924 -3.2285 2.4257 0.2795 12.7271 5.1253 19.4429 10.3093 -1302.6533 -900.6074 -565.5956 171.5718 -116.3039 32.6651 38.2097 -29.7466 9.8984 -358.5814 -295.7106 -255.9949 28.0738 32.0750 9.7317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0313185 7.373E-9 1.044E-5 4.8176004,-5.5376707,0.7200704,-8.1716382,-8.0212155,-0.3576048 C01 [X(B1F3H14O7)] 1.5844206 0.1000846 -0.6575256 0.000001321 0.000004766 0.000012918 -0.000000605 0.000008343 -0.000003229 -0.000007779 -0.000003179 -0.000005138 -0.000013166 0.000009166 -0.000006138 0.000023576 -0.000004135 0.000001339 -0.000015623 -0.000013861 0.000004369 -0.000025302 -0.000001816 -0.000026009 0.000016431 0.000003637 0.000002377 -0.000003591 0.000004661 0.000000299 0.000005116 -0.000001824 0.000003265 -0.000002337 -0.000013128 0.000016409 0.000002819 -0.000002652 -0.000004774 0.000006803 -0.000008278 0.000017129 0.000003000 -0.000000609 -0.000007822 -0.000014971 -0.000001135 -0.000007689 0.000020965 0.000001743 0.000014516 -0.000004790 0.000010746 -0.000010888 -0.000000833 -0.000002087 0.000001529 -0.000005113 -0.000001758 -0.000013855 0.000002911 0.000013690 0.000002128 0.000013988 -0.000005709 0.000004518 0.000031203 0.000014250 0.000007861 -0.000016896 0.000001884 -0.000001726 -0.000015558 -0.000012792 -0.000004011 -0.000001567 0.000000082 0.000002623 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:.1474,1.7778,1.7349;.6395,.9089,2.0375;.4693,1.971,.783;2.0013,-.6199,1.828;2.4818,.0449,-1.6985;1.76,-.5996,-1.9353;-2.0545,.6957,1.1527;-.8202,1.4659,1.6026;3.0323,.1568,-2.4801;-2.9685,.9052,1.3588;1.1391,-.4656,2.278;.4884,-1.0137,1.8107;3.3984,-.6752,.8077;4.058,-1.3741,.812;3.2098,-.4573,-.1276;.6901,2.0203,-.7578;1.4257,1.4744,-1.0959;-.1171,1.5955,-1.0999;.4053,-1.5712,-2.0775;-.3049,-1.1439,-2.5722;.0221,-1.6505,-1.1857;-1.936,-.2589,.058;-.8365,-1.1526,.3739;-3.0972,-.9672,-.1505;-1.539,.4117,-1.1515; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF53 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:.1474,1.7778,1.7349;.6395,.9089,2.0375;.4693,1.971,.783;2.0013,-.6199,1.828;2.4818,.0449,-1.6985;1.76,-.5996,-1.9353;-2.0545,.6957,1.1527;-.8202,1.4659,1.6026;3.0323,.1568,-2.4801;-2.9685,.9052,1.3588;1.1391,-.4656,2.278;.4884,-1.0137,1.8107;3.3984,-.6752,.8077;4.058,-1.3741,.812;3.2098,-.4573,-.1276;.6901,2.0203,-.7578;1.4257,1.4744,-1.0959;-.1171,1.5955,-1.0999;.4053,-1.5712,-2.0775;-.3049,-1.1439,-2.5722;.0221,-1.6505,-1.1857;-1.936,-.2589,.058;-.8365,-1.1526,.3739;-3.0972,-.9672,-.1505;-1.539,.4117,-1.1515; Optimization 7H2O-BF3/ CONF53 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/CONF53/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 23 23 24 25 1.0434 1.0232 1.0253 1.4821 1.5573 0.9847 1.7309 0.9963 0.9625 1.8027 1.8766 1.6732 1.5228 0.9601 1.4573 0.9706 0.961 0.9787 0.9764 0.9742 0.9652 0.9739 1.8486 1.4517 1.376 1.4388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 3 3 17 6 6 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 21 22 22 22 22 22 22 23 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 23 24 25 24 25 25 22 106.1851 103.2487 103.5481 107.2533 108.6305 99.2809 120.5989 119.6097 99.1875 126.7161 119.1684 112.4293 111.4936 102.6837 106.1723 125.0707 113.6222 107.3717 115.5801 102.4839 104.9996 112.472 106.7388 102.4691 158.9617 107.5416 112.4847 110.3959 110.8108 105.1181 110.2058 109.5134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 11 5 1 5 5 1 1 11 5 1 5 5 2 3 4 6 8 15 17 2 3 4 6 8 15 17 11 16 13 19 7 13 16 11 16 13 19 7 13 16 5 4 3 1 6 1 2 5 4 3 1 6 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.7547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4763 169.262 169.312 163.822 167.3635 173.5569 191.3122 165.6 183.2094 180.8543 175.1501 175.3972 195.8017 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 8 8 8 10 10 10 6 20 19 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 19 21 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 21 21 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 4 14 4 14 4 14 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 23 24 25 23 24 25 23 23 22 21 21 21 132.3121 -63.2489 -120.1668 44.2723 31.0436 -80.1949 137.1012 25.8628 -14.8856 95.804 -120.3544 -9.6648 -57.4155 83.8558 176.3663 -42.3624 43.9701 -174.7586 95.2286 -11.1397 -150.9412 102.6904 -14.4182 -120.7865 -76.4279 174.0267 149.1115 39.5661 48.4083 -61.1371 170.3153 -55.2012 -81.7472 52.7362 51.8988 174.1816 -62.2655 -141.9101 -19.6272 103.9256 69.4031 -48.9753 38.9494 -146.2459 90.4403 -28.6002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00043 0.00050 0.00118 0.00238 0.00299 0.00340 0.00343 0.00504 0.00542 0.00690 0.00719 0.00797 0.00995 0.01100 0.01170 0.01357 0.01420 0.01495 0.01546 0.01713 0.01835 0.01882 0.02026 0.02282 0.02344 0.02411 0.02591 0.02689 0.02920 0.03310 0.03361 0.03786 0.03944 0.04317 0.04661 0.04867 0.05800 0.06006 0.06157 0.06795 0.07236 0.07253 0.08251 0.08539 0.09817 0.11351 0.14337 0.15724 0.18691 0.21865 0.23915 0.27294 0.29096 0.32277 0.35036 0.36978 0.39702 0.43066 0.44926 0.47425 0.47753 0.48351 0.49205 0.50226 0.52970 0.53849 0.54383 0.54654 Angle between quadratic step and forces= 74.60 degrees. 1 2 3 0.00356160 0.00005458 0.00000001 0.00006273 0.00000962 0.00000962 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.97173 1.93363 1.93747 2.80071 2.94286 1.86087 3.27087 1.88266 1.81884 3.40664 3.54635 3.16181 2.87765 1.81439 2.75389 1.83425 1.81607 1.84946 1.84520 1.84102 1.82396 1.84043 3.49334 2.74334 2.60031 2.71894 1.85328 1.80203 1.80726 1.87192 1.89596 1.73278 2.10485 2.08758 1.73115 2.21161 2.07988 1.96226 1.94593 1.79217 1.85306 2.18290 1.98308 1.87399 2.01725 1.78868 1.83259 1.96301 1.86294 1.78842 2.77441 1.87695 1.96323 1.92677 1.93401 1.83466 1.92345 1.91137 3.06750 3.11500 2.95418 2.95505 2.85923 2.92104 3.02914 3.33903 2.89027 3.19761 3.15650 3.05695 3.06126 3.41738 2.30928 -1.10390 -2.09731 0.77270 0.54181 -1.39966 2.39287 0.45139 -0.25980 1.67210 -2.10058 -0.16868 -1.00209 1.46356 3.07817 -0.73936 0.76742 -3.05011 1.66205 -0.19443 -2.63442 1.79229 -0.25164 -2.10812 -1.33392 3.03734 2.60249 0.69056 0.84488 -1.06704 2.97256 -0.96344 -1.42676 0.92042 0.90580 3.04004 -1.08674 -2.47680 -0.34256 1.81384 1.21131 -0.85478 0.67980 -2.55247 1.57848 -0.49917 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00006 -0.00017 -0.00024 0.00029 -0.00004 0.00023 0.00016 -0.00000 -0.00079 0.00101 -0.00049 0.00078 -0.00002 -0.00011 0.00004 -0.00001 0.00005 -0.00002 -0.00003 0.00023 -0.00025 0.00848 -0.00043 0.00006 0.00058 -0.00005 0.00001 -0.00017 -0.00006 0.00053 0.00021 0.00094 0.00015 -0.00184 0.00048 0.00068 0.00007 -0.00075 -0.00007 -0.00018 0.00159 0.00103 0.00004 0.00096 -0.00020 -0.00021 -0.00421 -0.00055 -0.00140 -0.01240 0.00050 -0.00001 -0.00049 0.00001 0.00017 -0.00016 0.00026 -0.00030 0.00018 -0.00004 0.00041 -0.00032 0.00038 -0.00039 -0.00017 -0.00033 0.00028 -0.00136 0.00036 0.00030 0.00124 -0.00358 0.00210 -0.00369 0.00199 -0.00110 -0.00059 -0.00129 -0.00078 0.00014 0.00005 0.00025 0.00016 0.00162 0.00561 0.00041 0.00439 0.00137 0.00536 -0.00064 -0.00018 -0.00071 -0.00025 -0.00091 -0.00045 -0.01475 -0.01095 -0.01665 -0.01284 -0.01486 -0.01105 -0.00446 -0.00071 -0.00496 -0.00120 -0.00120 -0.00085 -0.00143 0.00379 0.00414 0.00356 0.01617 0.02178 -0.01153 -0.00055 -0.00087 -0.00078 0.00013 -0.00006 -0.00016 -0.00024 0.00029 -0.00003 0.00024 0.00016 -0.00000 -0.00079 0.00101 -0.00049 0.00078 -0.00002 -0.00012 0.00004 -0.00001 0.00005 -0.00001 -0.00003 0.00023 -0.00026 0.00847 -0.00044 0.00006 0.00058 -0.00006 0.00002 -0.00017 -0.00005 0.00052 0.00020 0.00094 0.00015 -0.00184 0.00048 0.00066 0.00007 -0.00074 -0.00007 -0.00019 0.00159 0.00102 0.00003 0.00097 -0.00020 -0.00020 -0.00422 -0.00062 -0.00139 -0.01241 0.00048 0.00000 -0.00049 0.00001 0.00018 -0.00016 0.00027 -0.00031 0.00018 -0.00004 0.00037 -0.00032 0.00038 -0.00039 -0.00018 -0.00034 0.00028 -0.00134 0.00037 0.00029 0.00124 -0.00357 0.00210 -0.00369 0.00199 -0.00111 -0.00060 -0.00129 -0.00078 0.00014 0.00005 0.00024 0.00015 0.00162 0.00561 0.00041 0.00439 0.00137 0.00535 -0.00065 -0.00019 -0.00071 -0.00025 -0.00091 -0.00045 -0.01475 -0.01095 -0.01666 -0.01285 -0.01486 -0.01105 -0.00447 -0.00071 -0.00496 -0.00120 -0.00120 -0.00085 -0.00142 0.00379 0.00414 0.00357 0.01614 0.02177 -0.01153 -0.00053 -0.00085 -0.00078 1.97186 1.93357 1.93731 2.80046 2.94315 1.86084 3.27111 1.88281 1.81884 3.40585 3.54736 3.16132 2.87843 1.81437 2.75378 1.83429 1.81606 1.84951 1.84519 1.84099 1.82419 1.84017 3.50181 2.74289 2.60038 2.71952 1.85323 1.80205 1.80708 1.87187 1.89648 1.73298 2.10579 2.08773 1.72931 2.21210 2.08054 1.96233 1.94519 1.79210 1.85287 2.18449 1.98411 1.87403 2.01822 1.78848 1.83238 1.95879 1.86233 1.78703 2.76199 1.87743 1.96323 1.92628 1.93403 1.83484 1.92329 1.91164 3.06719 3.11518 2.95414 2.95542 2.85891 2.92142 3.02875 3.33885 2.88992 3.19789 3.15516 3.05732 3.06155 3.41862 2.30571 -1.10180 -2.10100 0.77468 0.54071 -1.40026 2.39158 0.45061 -0.25966 1.67215 -2.10034 -0.16853 -1.00047 1.46917 3.07858 -0.73497 0.76879 -3.04476 1.66141 -0.19461 -2.63513 1.79204 -0.25256 -2.10857 -1.34867 3.02639 2.58583 0.67771 0.83002 -1.07810 2.96810 -0.96415 -1.43172 0.91922 0.90461 3.03919 -1.08816 -2.47301 -0.33842 1.81741 1.22746 -0.83301 0.66826 -2.55300 1.57763 -0.49994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.022859 0.003566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.930765e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.4208820966 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) -0.0267428692 0.000000 1.043393 0.000000 1.023236 1.652535 0.000000 3.032244 2.058082 3.186247 0.000000 4.498903 4.254188 3.730673 3.620643 0.000000 4.660668 4.394705 3.957607 3.771034 0.996258 0.000000 2.521544 2.843529 2.851729 4.316990 5.397267 5.075703 0.000000 1.025263 1.621777 1.609253 3.516040 4.880528 4.841436 1.522789 0.000000 5.358709 5.167149 4.528582 4.497290 0.962488 1.577250 6.273929 5.763977 0.000000 3.257615 3.671280 3.645002 5.219719 6.308184 5.955955 0.960135 2.233598 7.162857 0.000000 2.512156 1.482070 2.936078 0.984732 4.227962 4.260813 3.579640 2.832960 5.158516 4.426795 0.000000 2.813216 1.941751 3.156748 1.563421 4.172429 3.977540 3.133887 2.811408 5.123714 3.979519 0.970641 0.000000 4.176795 3.410774 3.947519 1.730870 2.763975 3.195893 5.633122 4.797175 3.411085 6.583228 2.703705 3.096566 0.000000 5.106728 4.289540 4.906095 2.414749 3.286462 3.664505 6.462412 5.699807 3.772759 7.407192 3.390347 3.724195 0.961022 0.000000 4.224020 3.627744 3.773091 2.304632 1.802717 2.321597 5.539040 4.788852 2.437741 6.499022 3.174057 3.387168 0.978692 1.563022 0.000000 2.562538 3.008523 1.557295 3.921241 2.827927 3.065053 3.596757 2.856491 3.453222 4.371329 3.949258 3.980289 4.129308 5.032796 3.589452 0.000000 3.120803 3.279655 2.166036 3.642355 1.876646 2.262163 4.215888 3.510832 2.496613 5.065412 3.902378 3.939231 3.483683 4.322428 2.802126 0.976440 0.000000 2.852910 3.299527 2.007533 4.238891 3.084973 3.006566 3.104287 2.795399 3.727412 3.827760 4.151592 3.955487 4.599308 5.468608 4.028331 0.974224 1.547562 0.000000 5.081003 4.810288 4.553473 4.324969 2.658495 1.673158 4.650101 4.926336 3.170035 5.415098 4.553149 3.928915 4.252725 4.661643 3.592810 3.836854 3.358598 3.355058 0.000000 5.224188 5.133729 4.643261 4.995502 3.153182 2.228369 4.507787 4.950306 3.582884 5.171718 5.105832 4.456075 5.035615 5.526400 4.335961 3.780782 3.468392 3.115653 0.965199 0.000000 4.505429 4.161805 4.146274 3.749908 3.031162 2.164855 3.909604 4.265677 3.742081 4.685076 3.827369 3.098651 4.040294 4.511769 3.564395 3.755555 3.426834 3.250122 0.973915 1.511967 0.000000 3.361705 3.451867 3.359174 4.331961 4.763939 4.213008 1.457298 2.570164 5.594541 2.028125 3.798336 3.085367 5.402889 6.143358 5.152996 3.571671 3.954367 2.843922 3.429907 3.218999 2.705102 0.000000 3.377520 3.032444 3.410217 3.232835 4.091444 3.518430 2.346581 2.892490 4.982651 3.122551 2.828506 1.959367 4.283682 4.919050 4.136093 3.698402 3.765453 3.200200 2.779665 2.993686 1.848595 1.451711 0.000000 4.649456 4.719090 4.714307 5.479970 5.877622 5.187739 2.356046 3.765352 6.652901 2.408407 4.908713 4.087195 6.572369 7.231146 6.327637 4.861837 5.226055 4.043443 4.042987 3.700421 3.356881 1.376027 2.328162 0.000000 3.611276 3.893877 3.194841 4.740789 4.074400 3.538358 2.378093 3.035230 4.767265 2.930592 4.438761 3.862178 5.421912 6.194420 4.935006 2.776945 3.149873 1.850871 2.927375 2.441612 2.586666 1.438799 2.295021 2.308945 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:-.0104,-2.2413,1.0331;.4767,-2.2325,.1104;.3615,-1.4465,1.5595;1.8707,-1.5567,-1.2445;2.5386,1.4474,.663;1.8408,1.9449,.155;-2.1598,-1.1773,.2546;-.9643,-1.9483,.7979;3.1303,2.1006,1.0498;-3.087,-1.3927,.3801;.9824,-1.9814,-1.2599;.3672,-1.3092,-1.5943;3.3236,-.6694,-.9315;3.9922,-.4556,-1.5878;3.1846,.1303,-.3847;.6677,-.0463,2.1684;1.4291,.4252,1.7794;-.1126,.4736,1.9039;.5108,2.511,-.6877;-.1767,2.8549,-.1041;.0794,1.7339,-1.0857;-1.9659,.1821,-.2334;-.8727,.1526,-1.1881;-3.1029,.7021,-.8081;-1.5116,1.037,.831; 0.8518828 0.5384601 0.4621643 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= 1.71D-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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031318474141 -860.031318474 1 8.574095606807e+02 -3.680895931123e+03 1.143060912741e+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= 3.66D+01 1.08D+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= 2.33D+00 2.16D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.28D-02 1.90D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.23D-04 1.02D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.06D-07 3.53D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.16D-10 1.08D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.91D-13 3.16D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.87D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.334 1.332 73.278 0.099 0.788 69.229 94.740 0.869 86.928 0.029 1.464 85.040 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4452.400S Tue Apr 25 01:37:56 2023 -24.65488 -24.64640 -24.63435 -19.19115 -19.16656 -19.15150 -19.15119 -19.14881 -19.14781 -19.13765 -6.86087 -1.20095 -1.15927 -1.15407 -1.10036 -1.06014 -1.04553 -1.03985 -1.03451 -1.03097 -1.02197 -0.59323 -0.59107 -0.58708 -0.58233 -0.56876 -0.56226 -0.55954 -0.55512 -0.52751 -0.50412 -0.50087 -0.46571 -0.46250 -0.44425 -0.43085 -0.42892 -0.42529 -0.41696 -0.40782 -0.39740 -0.39338 -0.39014 -0.37078 -0.36399 -0.36308 -0.34726 -0.34701 -0.34566 -0.34475 -0.33444 -0.02307 0.00249 0.01711 0.02719 0.04166 0.04453 0.07105 0.09043 0.09450 0.09545 0.09954 0.11269 0.11999 0.12695 0.13537 0.14152 0.14884 0.15143 0.15615 0.15855 0.17042 0.18432 0.18935 0.19318 0.20020 0.20268 0.21450 0.21603 0.21914 0.23134 0.23239 0.23406 0.23763 0.24739 0.25301 0.25703 0.26568 0.26751 0.27487 0.28314 0.29000 0.29744 0.29979 0.30691 0.31161 0.32334 0.33072 0.34225 0.34601 0.36604 0.37349 0.38411 0.38933 0.40845 0.42200 0.43245 0.43822 0.46190 0.47193 0.48041 0.48158 0.49297 0.50242 0.50916 0.51210 0.53173 0.53379 0.54600 0.55702 0.56343 0.58056 0.58493 0.60202 0.60480 0.61603 0.62209 0.64271 0.66567 0.66832 0.76797 0.92211 0.92868 0.93699 0.94349 0.95733 0.96587 0.97225 0.97662 0.98550 0.99742 1.00164 1.01441 1.02720 1.03418 1.03526 1.05117 1.06180 1.06796 1.07619 1.08570 1.09582 1.11971 1.18507 1.20776 1.22930 1.25094 1.25408 1.28126 1.28503 1.29029 1.30519 1.31471 1.32505 1.34027 1.34220 1.35829 1.36790 1.37838 1.39081 1.39557 1.42250 1.43149 1.43503 1.44280 1.44928 1.47059 1.48198 1.48761 1.50405 1.51063 1.52560 1.53893 1.54299 1.55723 1.57446 1.58594 1.61709 1.62357 1.64227 1.64970 1.70241 1.70675 1.71536 1.73616 1.75556 1.78208 1.79708 1.80546 1.87469 1.96318 1.99200 2.00899 2.02387 2.03092 2.05485 2.08482 2.12633 2.17684 2.19416 2.21013 2.22832 2.24959 2.27625 2.29720 2.30927 2.33458 2.35566 2.38918 2.42394 2.44325 2.46735 2.52174 2.56323 2.58384 2.61903 2.64461 2.66613 2.69324 2.71110 2.73406 2.77238 2.81139 2.82785 2.90357 3.02531 3.05992 3.09313 3.10276 3.10562 3.11423 3.12360 3.12891 3.13162 3.13956 3.14687 3.16064 3.22034 3.25998 3.28645 3.29106 3.29652 3.32345 3.32599 3.32842 3.48358 3.51994 3.63798 3.66192 3.69731 3.70213 3.71880 3.78014 3.80324 3.80697 3.82805 3.83771 3.84577 3.85935 3.87045 3.87117 3.87652 3.88215 3.89145 3.89785 3.90854 3.92792 3.94203 3.98573 4.09252 4.21853 4.23726 4.35654 4.63674 4.67209 4.94062 4.96312 4.98569 4.99514 5.01240 5.01680 5.17131 5.25601 5.33643 5.36867 5.39297 5.41377 5.43904 5.54879 5.58656 5.63057 5.63583 5.65148 5.66888 5.69501 5.71758 6.32099 6.34440 6.38675 6.42254 6.44615 6.46908 6.55771 6.60332 6.65165 14.54280 49.84858 49.86773 49.88450 49.89720 49.90931 49.92230 49.95116 66.83910 66.84608 66.85372 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 -0.616817 0.444525 0.445049 0.422182 -0.766684 0.429050 -0.831742 0.457641 0.308072 0.329859 -0.614498 0.280689 -0.684396 0.289692 0.390707 -0.611992 0.373156 0.276850 -0.550964 0.269322 0.287774 0.936851 -0.489637 -0.325675 -0.449015 -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 0.730398 -0.029561 -0.501883 0.088373 -0.003996 0.038014 0.006132 0.936851 -0.489637 -0.325675 -0.449015 0.00000 1.61717684e+00 4.82643624e-01 3.23325739e-01 8.23342396e+01 1.33169824e+00 7.32781031e+01 9.94192195e-02 7.87748789e-01 6.92293704e+01 -3.9280 -0.0008 -0.0003 0.0006 1.9296 6.8169 47.0988 51.7763 58.5115 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 47.0944 51.7633 58.5109 61.0965 68.3573 76.3559 84.6587 102.1146 131.1185 167.7237 171.4399 183.6217 188.7329 202.3971 212.3797 246.0020 255.1846 272.8900 302.3967 333.7556 343.1705 356.2320 379.4249 408.1817 434.1435 451.7334 488.5577 492.3946 502.4548 517.2930 523.4077 565.4484 636.8686 682.9895 694.3768 733.1767 753.2752 773.0167 873.8694 885.1437 931.2298 938.8555 972.3059 1000.6714 1011.2179 1080.4088 1228.1493 1476.3825 1636.5731 1664.8577 1687.4891 1696.9351 1710.2440 1809.5250 1812.1472 2413.1197 2680.3207 2903.2362 3209.1347 3435.5161 3545.1361 3605.3130 3668.1530 3672.0428 3737.1964 3839.0956 3871.3533 3893.2873 3897.0284 4.8464 6.2182 6.5013 4.6064 8.1027 6.0245 6.4902 5.3937 5.3231 5.0989 5.2283 1.4895 4.3249 1.2303 4.1435 1.8802 2.6689 5.7781 5.3646 5.7916 7.9590 1.1048 5.5621 6.4347 1.0764 1.0737 7.0066 4.6266 1.1320 1.7337 2.2580 1.0962 1.0614 1.1075 1.1126 6.3072 1.0706 1.0807 1.1380 1.7121 1.5684 1.3632 1.2833 1.0797 2.4728 2.0441 2.5068 1.1026 1.0774 1.0734 1.0721 1.0741 1.0688 1.0479 1.0448 1.1050 1.1048 1.0339 1.0674 1.0638 1.0609 1.0527 1.0654 1.0689 1.0670 1.0682 1.0662 1.0691 1.0661 0.0063 0.0098 0.0131 0.0101 0.0223 0.0207 0.0274 0.0331 0.0539 0.0845 0.0905 0.0296 0.0908 0.0297 0.1101 0.0670 0.1024 0.2535 0.2890 0.3801 0.5522 0.0826 0.4718 0.6317 0.1195 0.1291 0.9853 0.6609 0.1684 0.2733 0.3645 0.2065 0.2536 0.3044 0.3161 1.9976 0.3579 0.3805 0.5120 0.7903 0.8014 0.7079 0.7148 0.6370 1.4898 1.4058 2.2277 1.4160 1.7003 1.7530 1.7988 1.8223 1.8420 2.0215 2.0214 3.7913 4.6765 5.1343 6.4770 7.3975 7.8558 8.0622 8.4461 8.4917 8.7803 9.2758 9.4150 9.5478 9.5395 2.8248 6.5916 2.8284 11.4502 0.8915 3.4010 1.9149 2.0906 2.5543 2.5896 11.7775 55.9713 28.0339 111.7642 33.8843 24.3894 107.4631 5.1360 17.4484 29.9011 16.5017 41.3030 19.6494 29.3721 13.7001 132.7647 0.8609 18.6503 8.0963 25.1267 34.8579 90.5038 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0313185 1.731E-9 1.044E-5 0.190773 0.210583 -859.8207354 -859.8197913 -859.8882048 4.8175972,-5.5376693,0.720072,-8.1716384,-8.0212142,-0.3576039 C01 [X(B1F3H14O7)] 1.5844208 0.1000849 -0.6575249 -1.0276148 0.0358527 -0.0329024 0.0718377 -0.8934142 0.1642446 -0.0299662 0.1628389 -0.9176087 0.5008284 -0.4079048 0.1537705 -0.4786432 1.0743495 -0.2242169 0.1631217 -0.2001517 0.3670297 0.32298 0.0564986 -0.2309624 0.063366 0.3257729 -0.1040125 -0.241538 -0.1032185 1.1477324 0.7794353 -0.1006273 -0.2388786 -0.0540797 0.2546765 0.0001088 -0.2526251 0.0191365 0.4337327 -0.9642229 -0.0459814 -0.0728269 -0.0670336 -0.7973088 0.0164352 -0.1189227 0.005838 -0.6317305 0.8110384 0.3316472 0.0713744 0.3533556 0.5106139 0.0567844 0.0615562 0.0313914 0.2221417 -0.8889346 -0.0885404 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0.3137615 0.5098702 0.1371023 0.0063141 0.1232583 0.3777924 -0.0549824 0.0114781 -0.0389442 0.2811759 -0.7012582 -0.1862278 0.020409 -0.197155 -0.6753958 -0.0951457 0.0399709 -0.0876504 -0.6764363 0.2420726 0.018037 -0.0255045 0.0074204 0.3112066 0.0732386 0.0142305 0.0464849 0.3573155 0.3226401 -0.0326888 -0.1127523 -0.0156808 0.3375241 0.0536061 -0.1624321 0.0840484 0.5142163 1.9827137 0.0308914 -0.0969375 0.0551399 1.7554055 0.12289 -0.0769098 0.1090535 1.8126998 -0.9651858 0.271975 -0.0378626 0.3119582 -0.6893994 -0.0004008 -0.0748395 0.0008538 -0.6660698 -0.9722239 -0.2803187 -0.0705051 -0.3238213 -0.636998 -0.0846158 -0.0884166 -0.0900951 -0.4853917 -0.6813992 -0.1167791 0.1664774 -0.1473336 -0.6498061 0.1745574 0.1848685 0.1788145 -0.9048957 82.1494226|-0.5423761|69.2501028|-1.7627814|0.8539293|73.4421878 0.000001326 0.000004728 0.000012862 -0.000000612 0.000008360 -0.000003216 -0.000007791 -0.000003171 -0.000005088 -0.000013230 0.000009167 -0.000006089 0.000023569 -0.000004136 0.000001353 -0.000015630 -0.000013866 0.000004368 -0.000025347 -0.000001852 -0.000026043 0.000016444 0.000003650 0.000002387 -0.000003580 0.000004663 0.000000282 0.000005164 -0.000001838 0.000003245 -0.000002315 -0.000013137 0.000016325 0.000002854 -0.000002638 -0.000004738 0.000006818 -0.000008281 0.000017108 0.000002991 -0.000000600 -0.000007825 -0.000014964 -0.000001145 -0.000007673 0.000020980 0.000001711 0.000014506 -0.000004814 0.000010771 -0.000010881 -0.000000822 -0.000002080 0.000001526 -0.000005116 -0.000001755 -0.000013820 0.000002904 0.000013692 0.000002129 0.000014002 -0.000005716 0.000004482 0.000031186 0.000014335 0.000007913 -0.000016882 0.000001870 -0.000001724 -0.000015570 -0.000012810 -0.000004017 -0.000001567 0.000000076 0.000002626 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:.1474,1.7778,1.7349;.6395,.9089,2.0375;.4693,1.971,.783;2.0013,-.6199,1.828;2.4818,.0449,-1.6985;1.76,-.5996,-1.9353;-2.0545,.6957,1.1527;-.8202,1.4659,1.6026;3.0323,.1568,-2.4801;-2.9685,.9052,1.3588;1.1391,-.4656,2.278;.4884,-1.0137,1.8107;3.3984,-.6752,.8077;4.058,-1.3741,.812;3.2098,-.4573,-.1276;.6901,2.0203,-.7578;1.4257,1.4744,-1.0959;-.1171,1.5955,-1.0999;.4053,-1.5712,-2.0775;-.3049,-1.1439,-2.5722;.0221,-1.6505,-1.1857;-1.936,-.2589,.058;-.8365,-1.1526,.3739;-3.0972,-.9672,-.1505;-1.539,.4117,-1.1515; 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:.1474,1.7778,1.7349;.6395,.9089,2.0375;.4693,1.971,.783;2.0013,-.6199,1.828;2.4818,.0449,-1.6985;1.76,-.5996,-1.9353;-2.0545,.6957,1.1527;-.8202,1.4659,1.6026;3.0323,.1568,-2.4801;-2.9685,.9052,1.3588;1.1391,-.4656,2.278;.4884,-1.0137,1.8107;3.3984,-.6752,.8077;4.058,-1.3741,.812;3.2098,-.4573,-.1276;.6901,2.0203,-.7578;1.4257,1.4744,-1.0959;-.1171,1.5955,-1.0999;.4053,-1.5712,-2.0775;-.3049,-1.1439,-2.5722;.0221,-1.6505,-1.1857;-1.936,-.2589,.058;-.8365,-1.1526,.3739;-3.0972,-.9672,-.1505;-1.539,.4117,-1.1515; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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/ CONF53 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 51 820.4208820966 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) -0.0267428692 0.000000 1.043393 0.000000 1.023236 1.652535 0.000000 3.032244 2.058082 3.186247 0.000000 4.498903 4.254188 3.730673 3.620643 0.000000 4.660668 4.394705 3.957607 3.771034 0.996258 0.000000 2.521544 2.843529 2.851729 4.316990 5.397267 5.075703 0.000000 1.025263 1.621777 1.609253 3.516040 4.880528 4.841436 1.522789 0.000000 5.358709 5.167149 4.528582 4.497290 0.962488 1.577250 6.273929 5.763977 0.000000 3.257615 3.671280 3.645002 5.219719 6.308184 5.955955 0.960135 2.233598 7.162857 0.000000 2.512156 1.482070 2.936078 0.984732 4.227962 4.260813 3.579640 2.832960 5.158516 4.426795 0.000000 2.813216 1.941751 3.156748 1.563421 4.172429 3.977540 3.133887 2.811408 5.123714 3.979519 0.970641 0.000000 4.176795 3.410774 3.947519 1.730870 2.763975 3.195893 5.633122 4.797175 3.411085 6.583228 2.703705 3.096566 0.000000 5.106728 4.289540 4.906095 2.414749 3.286462 3.664505 6.462412 5.699807 3.772759 7.407192 3.390347 3.724195 0.961022 0.000000 4.224020 3.627744 3.773091 2.304632 1.802717 2.321597 5.539040 4.788852 2.437741 6.499022 3.174057 3.387168 0.978692 1.563022 0.000000 2.562538 3.008523 1.557295 3.921241 2.827927 3.065053 3.596757 2.856491 3.453222 4.371329 3.949258 3.980289 4.129308 5.032796 3.589452 0.000000 3.120803 3.279655 2.166036 3.642355 1.876646 2.262163 4.215888 3.510832 2.496613 5.065412 3.902378 3.939231 3.483683 4.322428 2.802126 0.976440 0.000000 2.852910 3.299527 2.007533 4.238891 3.084973 3.006566 3.104287 2.795399 3.727412 3.827760 4.151592 3.955487 4.599308 5.468608 4.028331 0.974224 1.547562 0.000000 5.081003 4.810288 4.553473 4.324969 2.658495 1.673158 4.650101 4.926336 3.170035 5.415098 4.553149 3.928915 4.252725 4.661643 3.592810 3.836854 3.358598 3.355058 0.000000 5.224188 5.133729 4.643261 4.995502 3.153182 2.228369 4.507787 4.950306 3.582884 5.171718 5.105832 4.456075 5.035615 5.526400 4.335961 3.780782 3.468392 3.115653 0.965199 0.000000 4.505429 4.161805 4.146274 3.749908 3.031162 2.164855 3.909604 4.265677 3.742081 4.685076 3.827369 3.098651 4.040294 4.511769 3.564395 3.755555 3.426834 3.250122 0.973915 1.511967 0.000000 3.361705 3.451867 3.359174 4.331961 4.763939 4.213008 1.457298 2.570164 5.594541 2.028125 3.798336 3.085367 5.402889 6.143358 5.152996 3.571671 3.954367 2.843922 3.429907 3.218999 2.705102 0.000000 3.377520 3.032444 3.410217 3.232835 4.091444 3.518430 2.346581 2.892490 4.982651 3.122551 2.828506 1.959367 4.283682 4.919050 4.136093 3.698402 3.765453 3.200200 2.779665 2.993686 1.848595 1.451711 0.000000 4.649456 4.719090 4.714307 5.479970 5.877622 5.187739 2.356046 3.765352 6.652901 2.408407 4.908713 4.087195 6.572369 7.231146 6.327637 4.861837 5.226055 4.043443 4.042987 3.700421 3.356881 1.376027 2.328162 0.000000 3.611276 3.893877 3.194841 4.740789 4.074400 3.538358 2.378093 3.035230 4.767265 2.930592 4.438761 3.862178 5.421912 6.194420 4.935006 2.776945 3.149873 1.850871 2.927375 2.441612 2.586666 1.438799 2.295021 2.308945 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:-.0104,-2.2413,1.0331;.4767,-2.2325,.1104;.3615,-1.4465,1.5595;1.8707,-1.5567,-1.2445;2.5386,1.4474,.663;1.8408,1.9449,.155;-2.1598,-1.1773,.2546;-.9643,-1.9483,.7979;3.1303,2.1006,1.0498;-3.087,-1.3927,.3801;.9824,-1.9814,-1.2599;.3672,-1.3092,-1.5943;3.3236,-.6694,-.9315;3.9922,-.4556,-1.5878;3.1846,.1303,-.3847;.6677,-.0463,2.1684;1.4291,.4252,1.7794;-.1126,.4736,1.9039;.5108,2.511,-.6877;-.1767,2.8549,-.1041;.0794,1.7339,-1.0857;-1.9659,.1821,-.2334;-.8727,.1526,-1.1881;-3.1029,.7021,-.8081;-1.5116,1.037,.831; 0.8518828 0.5384601 0.4621643 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= 1.71D-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 -860.031318474140 -860.031318474 1 8.574095692924e+02 -3.680895932742e+03 1.143060905748e+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. PT66.800S Tue Apr 25 01:38:05 2023 -24.65488 -24.64640 -24.63435 -19.19115 -19.16656 -19.15150 -19.15119 -19.14881 -19.14781 -19.13765 -6.86087 -1.20095 -1.15927 -1.15407 -1.10036 -1.06014 -1.04553 -1.03985 -1.03451 -1.03097 -1.02197 -0.59323 -0.59107 -0.58708 -0.58233 -0.56876 -0.56226 -0.55954 -0.55512 -0.52751 -0.50412 -0.50087 -0.46571 -0.46250 -0.44425 -0.43085 -0.42892 -0.42529 -0.41696 -0.40782 -0.39740 -0.39338 -0.39014 -0.37078 -0.36399 -0.36308 -0.34726 -0.34701 -0.34566 -0.34475 -0.33444 -0.02307 0.00249 0.01711 0.02719 0.04166 0.04453 0.07105 0.09043 0.09450 0.09545 0.09954 0.11269 0.11999 0.12695 0.13537 0.14152 0.14884 0.15143 0.15615 0.15855 0.17042 0.18432 0.18935 0.19318 0.20020 0.20268 0.21450 0.21603 0.21914 0.23134 0.23239 0.23406 0.23763 0.24739 0.25301 0.25703 0.26568 0.26751 0.27487 0.28314 0.29000 0.29744 0.29979 0.30691 0.31161 0.32334 0.33072 0.34225 0.34601 0.36604 0.37349 0.38411 0.38933 0.40845 0.42200 0.43245 0.43822 0.46190 0.47193 0.48041 0.48158 0.49297 0.50242 0.50916 0.51210 0.53173 0.53379 0.54600 0.55702 0.56343 0.58056 0.58493 0.60202 0.60480 0.61603 0.62209 0.64271 0.66567 0.66832 0.76797 0.92211 0.92868 0.93699 0.94349 0.95733 0.96587 0.97225 0.97662 0.98550 0.99742 1.00164 1.01441 1.02720 1.03418 1.03526 1.05117 1.06180 1.06796 1.07619 1.08570 1.09582 1.11971 1.18507 1.20776 1.22930 1.25094 1.25408 1.28126 1.28503 1.29029 1.30519 1.31471 1.32505 1.34027 1.34220 1.35829 1.36790 1.37838 1.39081 1.39557 1.42250 1.43149 1.43503 1.44280 1.44928 1.47059 1.48198 1.48761 1.50405 1.51063 1.52560 1.53893 1.54299 1.55723 1.57446 1.58594 1.61709 1.62357 1.64227 1.64970 1.70241 1.70675 1.71536 1.73616 1.75556 1.78208 1.79708 1.80546 1.87469 1.96318 1.99200 2.00899 2.02387 2.03092 2.05485 2.08482 2.12633 2.17684 2.19416 2.21013 2.22832 2.24959 2.27625 2.29720 2.30927 2.33458 2.35566 2.38918 2.42394 2.44325 2.46735 2.52174 2.56323 2.58384 2.61903 2.64461 2.66613 2.69324 2.71110 2.73406 2.77238 2.81139 2.82785 2.90357 3.02531 3.05992 3.09313 3.10276 3.10562 3.11423 3.12360 3.12891 3.13162 3.13956 3.14687 3.16064 3.22034 3.25998 3.28645 3.29106 3.29652 3.32345 3.32598 3.32842 3.48358 3.51994 3.63798 3.66192 3.69731 3.70213 3.71880 3.78014 3.80324 3.80697 3.82805 3.83771 3.84577 3.85935 3.87045 3.87117 3.87652 3.88215 3.89145 3.89785 3.90854 3.92792 3.94203 3.98573 4.09252 4.21853 4.23726 4.35654 4.63674 4.67209 4.94062 4.96312 4.98569 4.99514 5.01240 5.01680 5.17131 5.25601 5.33643 5.36867 5.39297 5.41377 5.43904 5.54879 5.58656 5.63057 5.63583 5.65148 5.66888 5.69501 5.71758 6.32099 6.34440 6.38675 6.42254 6.44615 6.46908 6.55771 6.60332 6.65165 14.54280 49.84858 49.86773 49.88450 49.89720 49.90931 49.92229 49.95116 66.83910 66.84608 66.85372 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 -0.616817 0.444525 0.445049 0.422182 -0.766684 0.429050 -0.831743 0.457641 0.308072 0.329859 -0.614498 0.280689 -0.684396 0.289693 0.390707 -0.611993 0.373157 0.276850 -0.550965 0.269322 0.287774 0.936851 -0.489636 -0.325675 -0.449015 -0.00000 4.1105 1.2268 0.8218 4.3676 -57.9869 -68.0698 -71.8855 13.5972 -6.1663 3.4877 7.9938 -2.0891 -5.9047 13.5972 -6.1663 3.4877 59.5444 31.8668 -18.8924 -3.2285 2.4257 0.2795 12.7271 5.1253 19.4429 10.3093 -1302.6533 -900.6074 -565.5956 171.5718 -116.3040 32.6651 38.2096 -29.7466 9.8984 -358.5814 -295.7106 -255.9949 28.0738 32.0750 9.7317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF53 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0313185 RMSD=2.587e-09 Dipole=1.5844205,0.1000844,-0.6575258 Quadrupole=4.8176015,-5.5376697,0.7200683,-8.1716378,-8.0212153,-0.3576051 PG=C01 [X(B1F3H14O7)] 0 0.1474402971 1.777782369 1.7348826736 0 0.6394754553 0.9088719829 2.037480015 0 0.4692909172 1.9710368624 0.7830025295 0 2.0013130557 -0.6199229803 1.827992377 0 2.4818224256 0.0449495692 -1.6984948023 0 1.7599539335 -0.5995514774 -1.935254328 0 -2.054465514 0.6957446706 1.1526536221 0 -0.8202268053 1.4658925338 1.6025570674 0 3.032284959 0.1567981538 -2.4800721444 0 -2.9685214122 0.9052137471 1.3587715476 0 1.1391035137 -0.4655640461 2.2779538837 0 0.4883848391 -1.0136668089 1.8107359534 0 3.3983727961 -0.6752392259 0.8076616844 0 4.058020341 -1.3741015164 0.8120279365 0 3.2097949662 -0.4572565602 -0.127624636 0 0.6900847113 2.0202706076 -0.7577740744 0 1.4256688016 1.4743736253 -1.0959276914 0 -0.1171433297 1.5954630072 -1.0998749727 0 0.4052805542 -1.5711869353 -2.0775333436 0 -0.3048837629 -1.1439220592 -2.5722264731 0 0.0220884172 -1.6505413099 -1.1856945633 0 -1.9360366189 -0.2589464087 0.0580039353 0 -0.8364680241 -1.1526126223 0.3738725691 0 -3.0972185438 -0.9672058434 -0.1505017006 0 -1.5389987796 0.4116602478 -1.1514549218 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=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1474,1.7778,1.7349;.6395,.9089,2.0375;.4693,1.971,.783;2.0013,-.6199,1.828;2.4818,.0449,-1.6985;1.76,-.5996,-1.9353;-2.0545,.6957,1.1527;-.8202,1.4659,1.6026;3.0323,.1568,-2.4801;-2.9685,.9052,1.3588;1.1391,-.4656,2.278;.4884,-1.0137,1.8107;3.3984,-.6752,.8077;4.058,-1.3741,.812;3.2098,-.4573,-.1276;.6901,2.0203,-.7578;1.4257,1.4744,-1.0959;-.1171,1.5955,-1.0999;.4053,-1.5712,-2.0775;-.3049,-1.1439,-2.5722;.0221,-1.6505,-1.1857;-1.936,-.2589,.058;-.8365,-1.1526,.3739;-3.0972,-.9672,-.1505;-1.539,.4117,-1.1515; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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/ CONF53 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 51 820.4208820966 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) -0.0267428692 0.000000 1.043393 0.000000 1.023236 1.652535 0.000000 3.032244 2.058082 3.186247 0.000000 4.498903 4.254188 3.730673 3.620643 0.000000 4.660668 4.394705 3.957607 3.771034 0.996258 0.000000 2.521544 2.843529 2.851729 4.316990 5.397267 5.075703 0.000000 1.025263 1.621777 1.609253 3.516040 4.880528 4.841436 1.522789 0.000000 5.358709 5.167149 4.528582 4.497290 0.962488 1.577250 6.273929 5.763977 0.000000 3.257615 3.671280 3.645002 5.219719 6.308184 5.955955 0.960135 2.233598 7.162857 0.000000 2.512156 1.482070 2.936078 0.984732 4.227962 4.260813 3.579640 2.832960 5.158516 4.426795 0.000000 2.813216 1.941751 3.156748 1.563421 4.172429 3.977540 3.133887 2.811408 5.123714 3.979519 0.970641 0.000000 4.176795 3.410774 3.947519 1.730870 2.763975 3.195893 5.633122 4.797175 3.411085 6.583228 2.703705 3.096566 0.000000 5.106728 4.289540 4.906095 2.414749 3.286462 3.664505 6.462412 5.699807 3.772759 7.407192 3.390347 3.724195 0.961022 0.000000 4.224020 3.627744 3.773091 2.304632 1.802717 2.321597 5.539040 4.788852 2.437741 6.499022 3.174057 3.387168 0.978692 1.563022 0.000000 2.562538 3.008523 1.557295 3.921241 2.827927 3.065053 3.596757 2.856491 3.453222 4.371329 3.949258 3.980289 4.129308 5.032796 3.589452 0.000000 3.120803 3.279655 2.166036 3.642355 1.876646 2.262163 4.215888 3.510832 2.496613 5.065412 3.902378 3.939231 3.483683 4.322428 2.802126 0.976440 0.000000 2.852910 3.299527 2.007533 4.238891 3.084973 3.006566 3.104287 2.795399 3.727412 3.827760 4.151592 3.955487 4.599308 5.468608 4.028331 0.974224 1.547562 0.000000 5.081003 4.810288 4.553473 4.324969 2.658495 1.673158 4.650101 4.926336 3.170035 5.415098 4.553149 3.928915 4.252725 4.661643 3.592810 3.836854 3.358598 3.355058 0.000000 5.224188 5.133729 4.643261 4.995502 3.153182 2.228369 4.507787 4.950306 3.582884 5.171718 5.105832 4.456075 5.035615 5.526400 4.335961 3.780782 3.468392 3.115653 0.965199 0.000000 4.505429 4.161805 4.146274 3.749908 3.031162 2.164855 3.909604 4.265677 3.742081 4.685076 3.827369 3.098651 4.040294 4.511769 3.564395 3.755555 3.426834 3.250122 0.973915 1.511967 0.000000 3.361705 3.451867 3.359174 4.331961 4.763939 4.213008 1.457298 2.570164 5.594541 2.028125 3.798336 3.085367 5.402889 6.143358 5.152996 3.571671 3.954367 2.843922 3.429907 3.218999 2.705102 0.000000 3.377520 3.032444 3.410217 3.232835 4.091444 3.518430 2.346581 2.892490 4.982651 3.122551 2.828506 1.959367 4.283682 4.919050 4.136093 3.698402 3.765453 3.200200 2.779665 2.993686 1.848595 1.451711 0.000000 4.649456 4.719090 4.714307 5.479970 5.877622 5.187739 2.356046 3.765352 6.652901 2.408407 4.908713 4.087195 6.572369 7.231146 6.327637 4.861837 5.226055 4.043443 4.042987 3.700421 3.356881 1.376027 2.328162 0.000000 3.611276 3.893877 3.194841 4.740789 4.074400 3.538358 2.378093 3.035230 4.767265 2.930592 4.438761 3.862178 5.421912 6.194420 4.935006 2.776945 3.149873 1.850871 2.927375 2.441612 2.586666 1.438799 2.295021 2.308945 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:-.0104,-2.2413,1.0331;.4767,-2.2325,.1104;.3615,-1.4465,1.5595;1.8707,-1.5567,-1.2445;2.5386,1.4474,.663;1.8408,1.9449,.155;-2.1598,-1.1773,.2546;-.9643,-1.9483,.7979;3.1303,2.1006,1.0498;-3.087,-1.3927,.3801;.9824,-1.9814,-1.2599;.3672,-1.3092,-1.5943;3.3236,-.6694,-.9315;3.9922,-.4556,-1.5878;3.1846,.1303,-.3847;.6677,-.0463,2.1684;1.4291,.4252,1.7794;-.1126,.4736,1.9039;.5108,2.511,-.6877;-.1767,2.8549,-.1041;.0794,1.7339,-1.0857;-1.9659,.1821,-.2334;-.8727,.1526,-1.1881;-3.1029,.7021,-.8081;-1.5116,1.037,.831; 0.8518828 0.5384601 0.4621643 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= 1.71D-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 -860.031318474140 -860.031318474 1 8.574095692924e+02 -3.680895932742e+03 1.143060905748e+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 7.7149 160.71 0.0048 0.000 51 52 0.63716 51 53 -0.28110 -859.747801841 2 Singlet-A 7.8439 158.07 0.0087 0.000 47 52 -0.39728 48 52 0.20903 49 54 0.12151 50 52 0.49631 3 Singlet-A 7.8536 157.87 0.0782 0.000 47 52 -0.20456 48 52 -0.13373 49 52 0.61971 4 Singlet-A 7.9695 155.57 0.0223 0.000 48 52 0.62605 50 52 -0.29005 5 Singlet-A 8.0276 154.45 0.0321 0.000 47 52 0.50095 48 52 0.16011 49 52 0.23114 50 52 0.37179 6 Singlet-A 8.1960 151.27 0.0083 0.000 51 52 0.29100 51 53 0.61069 7 Singlet-A 8.2060 151.09 0.0710 0.000 45 52 -0.13324 46 52 0.65046 46 53 0.13100 8 Singlet-A 8.5725 144.63 0.0107 0.000 45 52 0.64547 45 53 -0.21541 46 52 0.14201 9 Singlet-A 8.7173 142.23 0.0036 0.000 44 52 0.67434 44 53 -0.11640 10 Singlet-A 8.7942 140.98 0.0040 0.000 47 52 0.10861 47 54 -0.15017 48 53 -0.19607 50 53 0.61093 50 54 0.11483 11 Singlet-A 8.8168 140.62 0.0109 0.000 47 52 0.14106 47 53 -0.18828 47 54 -0.28160 47 57 -0.14682 48 53 0.29492 49 53 0.29899 49 54 0.22062 50 53 -0.11894 50 54 0.18901 12 Singlet-A 8.8448 140.18 0.0170 0.000 47 53 0.45292 47 54 0.11435 48 53 0.29000 49 53 0.36073 50 53 0.11874 50 54 -0.11621 13 Singlet-A 8.8797 139.63 0.0054 0.000 48 53 0.42559 48 54 0.13230 49 53 -0.30384 49 54 -0.21245 49 55 -0.15182 50 53 0.11060 50 54 0.13425 51 54 0.25273 14 Singlet-A 8.9246 138.92 0.0060 0.000 48 53 -0.23055 49 53 0.29926 49 54 -0.18170 50 53 -0.11810 51 54 0.50516 15 Singlet-A 8.9810 138.05 0.0019 0.000 48 53 0.10343 48 54 -0.23317 49 53 -0.11682 49 54 0.39702 49 55 0.11908 50 54 -0.23602 51 54 0.37852 16 Singlet-A 9.0009 137.75 0.0070 0.000 47 53 0.47170 47 54 -0.20359 47 55 0.13447 48 53 -0.14798 49 53 -0.19299 49 54 0.16789 49 55 -0.10167 50 53 -0.21696 50 54 0.18973 50 55 -0.11068 17 Singlet-A 9.0982 136.27 0.0227 0.000 45 52 0.20558 45 53 0.63180 46 53 0.14273 18 Singlet-A 9.1526 135.46 0.0116 0.000 43 52 0.10782 47 54 0.41237 47 55 -0.13530 49 54 0.19099 50 54 0.39287 50 55 -0.13493 51 55 0.21145 19 Singlet-A 9.1758 135.12 0.0059 0.000 41 52 -0.18648 43 52 -0.36719 48 54 0.10016 50 54 -0.10183 51 55 0.51450 20 Singlet-A 9.2065 134.67 0.0032 0.000 41 52 0.24445 43 52 0.44143 47 54 -0.10653 50 54 -0.22456 51 55 0.34951 PT3961.600S Tue Apr 25 01:46:36 2023 -24.65488 -24.64640 -24.63435 -19.19115 -19.16656 -19.15150 -19.15119 -19.14881 -19.14781 -19.13765 -6.86087 -1.20095 -1.15927 -1.15407 -1.10036 -1.06014 -1.04553 -1.03985 -1.03451 -1.03097 -1.02197 -0.59323 -0.59107 -0.58708 -0.58233 -0.56876 -0.56226 -0.55954 -0.55512 -0.52751 -0.50412 -0.50087 -0.46571 -0.46250 -0.44425 -0.43085 -0.42892 -0.42529 -0.41696 -0.40782 -0.39740 -0.39338 -0.39014 -0.37078 -0.36399 -0.36308 -0.34726 -0.34701 -0.34566 -0.34475 -0.33444 -0.02307 0.00249 0.01711 0.02719 0.04166 0.04453 0.07105 0.09043 0.09450 0.09545 0.09954 0.11269 0.11999 0.12695 0.13537 0.14152 0.14884 0.15143 0.15615 0.15855 0.17042 0.18432 0.18935 0.19318 0.20020 0.20268 0.21450 0.21603 0.21914 0.23134 0.23239 0.23406 0.23763 0.24739 0.25301 0.25703 0.26568 0.26751 0.27487 0.28314 0.29000 0.29744 0.29979 0.30691 0.31161 0.32334 0.33072 0.34225 0.34601 0.36604 0.37349 0.38411 0.38933 0.40845 0.42200 0.43245 0.43822 0.46190 0.47193 0.48041 0.48158 0.49297 0.50242 0.50916 0.51210 0.53173 0.53379 0.54600 0.55702 0.56343 0.58056 0.58493 0.60202 0.60480 0.61603 0.62209 0.64271 0.66567 0.66832 0.76797 0.92211 0.92868 0.93699 0.94349 0.95733 0.96587 0.97225 0.97662 0.98550 0.99742 1.00164 1.01441 1.02720 1.03418 1.03526 1.05117 1.06180 1.06796 1.07619 1.08570 1.09582 1.11971 1.18507 1.20776 1.22930 1.25094 1.25408 1.28126 1.28503 1.29029 1.30519 1.31471 1.32505 1.34027 1.34220 1.35829 1.36790 1.37838 1.39081 1.39557 1.42250 1.43149 1.43503 1.44280 1.44928 1.47059 1.48198 1.48761 1.50405 1.51063 1.52560 1.53893 1.54299 1.55723 1.57446 1.58594 1.61709 1.62357 1.64227 1.64970 1.70241 1.70675 1.71536 1.73616 1.75556 1.78208 1.79708 1.80546 1.87469 1.96318 1.99200 2.00899 2.02387 2.03092 2.05485 2.08482 2.12633 2.17684 2.19416 2.21013 2.22832 2.24959 2.27625 2.29720 2.30927 2.33458 2.35566 2.38918 2.42394 2.44325 2.46735 2.52174 2.56323 2.58384 2.61903 2.64461 2.66613 2.69324 2.71110 2.73406 2.77238 2.81139 2.82785 2.90357 3.02531 3.05992 3.09313 3.10276 3.10562 3.11423 3.12360 3.12891 3.13162 3.13956 3.14687 3.16064 3.22034 3.25998 3.28645 3.29106 3.29652 3.32345 3.32598 3.32842 3.48358 3.51994 3.63798 3.66192 3.69731 3.70213 3.71880 3.78014 3.80324 3.80697 3.82805 3.83771 3.84577 3.85935 3.87045 3.87117 3.87652 3.88215 3.89145 3.89785 3.90854 3.92792 3.94203 3.98573 4.09252 4.21853 4.23726 4.35654 4.63674 4.67209 4.94062 4.96312 4.98569 4.99514 5.01240 5.01680 5.17131 5.25601 5.33643 5.36867 5.39297 5.41377 5.43904 5.54879 5.58656 5.63057 5.63583 5.65148 5.66888 5.69501 5.71758 6.32099 6.34440 6.38675 6.42254 6.44615 6.46908 6.55771 6.60332 6.65165 14.54280 49.84858 49.86773 49.88450 49.89720 49.90931 49.92229 49.95116 66.83910 66.84608 66.85372 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 -0.616817 0.444525 0.445049 0.422182 -0.766684 0.429050 -0.831743 0.457641 0.308072 0.329859 -0.614498 0.280689 -0.684396 0.289693 0.390707 -0.611993 0.373157 0.276850 -0.550965 0.269322 0.287774 0.936851 -0.489636 -0.325675 -0.449015 -0.00000 4.1105 1.2268 0.8218 4.3676 -57.9869 -68.0698 -71.8855 13.5972 -6.1663 3.4877 7.9938 -2.0891 -5.9047 13.5972 -6.1663 3.4877 59.5444 31.8668 -18.8924 -3.2285 2.4257 0.2795 12.7271 5.1253 19.4429 10.3093 -1302.6533 -900.6074 -565.5956 171.5718 -116.3040 32.6651 38.2096 -29.7466 9.8984 -358.5814 -295.7106 -255.9949 28.0738 32.0750 9.7317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF53 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0313185 RMSD=2.587e-09 PG=C01[X(B1F3H14O7)] 0 0.1474402971 1.777782369 1.7348826736 0 0.6394754553 0.9088719829 2.037480015 0 0.4692909172 1.9710368624 0.7830025295 0 2.0013130557 -0.6199229803 1.827992377 0 2.4818224256 0.0449495692 -1.6984948023 0 1.7599539335 -0.5995514774 -1.935254328 0 -2.054465514 0.6957446706 1.1526536221 0 -0.8202268053 1.4658925338 1.6025570674 0 3.032284959 0.1567981538 -2.4800721444 0 -2.9685214122 0.9052137471 1.3587715476 0 1.1391035137 -0.4655640461 2.2779538837 0 0.4883848391 -1.0136668089 1.8107359534 0 3.3983727961 -0.6752392259 0.8076616844 0 4.058020341 -1.3741015164 0.8120279365 0 3.2097949662 -0.4572565602 -0.127624636 0 0.6900847113 2.0202706076 -0.7577740744 0 1.4256688016 1.4743736253 -1.0959276914 0 -0.1171433297 1.5954630072 -1.0998749727 0 0.4052805542 -1.5711869353 -2.0775333436 0 -0.3048837629 -1.1439220592 -2.5722264731 0 0.0220884172 -1.6505413099 -1.1856945633 0 -1.9360366189 -0.2589464087 0.0580039353 0 -0.8364680241 -1.1526126223 0.3738725691 0 -3.0972185438 -0.9672058434 -0.1505017006 0 -1.5389987796 0.4116602478 -1.1514549218 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1474,1.7778,1.7349;.6395,.9089,2.0375;.4693,1.971,.783;2.0013,-.6199,1.828;2.4818,.0449,-1.6985;1.76,-.5996,-1.9353;-2.0545,.6957,1.1527;-.8202,1.4659,1.6026;3.0323,.1568,-2.4801;-2.9685,.9052,1.3588;1.1391,-.4656,2.278;.4884,-1.0137,1.8107;3.3984,-.6752,.8077;4.058,-1.3741,.812;3.2098,-.4573,-.1276;.6901,2.0203,-.7578;1.4257,1.4744,-1.0959;-.1171,1.5955,-1.0999;.4053,-1.5712,-2.0775;-.3049,-1.1439,-2.5722;.0221,-1.6505,-1.1857;-1.936,-.2589,.058;-.8365,-1.1526,.3739;-3.0972,-.9672,-.1505;-1.539,.4117,-1.1515; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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/ CONF53 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 51 820.4208820966 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) -0.0267428692 0.000000 1.043393 0.000000 1.023236 1.652535 0.000000 3.032244 2.058082 3.186247 0.000000 4.498903 4.254188 3.730673 3.620643 0.000000 4.660668 4.394705 3.957607 3.771034 0.996258 0.000000 2.521544 2.843529 2.851729 4.316990 5.397267 5.075703 0.000000 1.025263 1.621777 1.609253 3.516040 4.880528 4.841436 1.522789 0.000000 5.358709 5.167149 4.528582 4.497290 0.962488 1.577250 6.273929 5.763977 0.000000 3.257615 3.671280 3.645002 5.219719 6.308184 5.955955 0.960135 2.233598 7.162857 0.000000 2.512156 1.482070 2.936078 0.984732 4.227962 4.260813 3.579640 2.832960 5.158516 4.426795 0.000000 2.813216 1.941751 3.156748 1.563421 4.172429 3.977540 3.133887 2.811408 5.123714 3.979519 0.970641 0.000000 4.176795 3.410774 3.947519 1.730870 2.763975 3.195893 5.633122 4.797175 3.411085 6.583228 2.703705 3.096566 0.000000 5.106728 4.289540 4.906095 2.414749 3.286462 3.664505 6.462412 5.699807 3.772759 7.407192 3.390347 3.724195 0.961022 0.000000 4.224020 3.627744 3.773091 2.304632 1.802717 2.321597 5.539040 4.788852 2.437741 6.499022 3.174057 3.387168 0.978692 1.563022 0.000000 2.562538 3.008523 1.557295 3.921241 2.827927 3.065053 3.596757 2.856491 3.453222 4.371329 3.949258 3.980289 4.129308 5.032796 3.589452 0.000000 3.120803 3.279655 2.166036 3.642355 1.876646 2.262163 4.215888 3.510832 2.496613 5.065412 3.902378 3.939231 3.483683 4.322428 2.802126 0.976440 0.000000 2.852910 3.299527 2.007533 4.238891 3.084973 3.006566 3.104287 2.795399 3.727412 3.827760 4.151592 3.955487 4.599308 5.468608 4.028331 0.974224 1.547562 0.000000 5.081003 4.810288 4.553473 4.324969 2.658495 1.673158 4.650101 4.926336 3.170035 5.415098 4.553149 3.928915 4.252725 4.661643 3.592810 3.836854 3.358598 3.355058 0.000000 5.224188 5.133729 4.643261 4.995502 3.153182 2.228369 4.507787 4.950306 3.582884 5.171718 5.105832 4.456075 5.035615 5.526400 4.335961 3.780782 3.468392 3.115653 0.965199 0.000000 4.505429 4.161805 4.146274 3.749908 3.031162 2.164855 3.909604 4.265677 3.742081 4.685076 3.827369 3.098651 4.040294 4.511769 3.564395 3.755555 3.426834 3.250122 0.973915 1.511967 0.000000 3.361705 3.451867 3.359174 4.331961 4.763939 4.213008 1.457298 2.570164 5.594541 2.028125 3.798336 3.085367 5.402889 6.143358 5.152996 3.571671 3.954367 2.843922 3.429907 3.218999 2.705102 0.000000 3.377520 3.032444 3.410217 3.232835 4.091444 3.518430 2.346581 2.892490 4.982651 3.122551 2.828506 1.959367 4.283682 4.919050 4.136093 3.698402 3.765453 3.200200 2.779665 2.993686 1.848595 1.451711 0.000000 4.649456 4.719090 4.714307 5.479970 5.877622 5.187739 2.356046 3.765352 6.652901 2.408407 4.908713 4.087195 6.572369 7.231146 6.327637 4.861837 5.226055 4.043443 4.042987 3.700421 3.356881 1.376027 2.328162 0.000000 3.611276 3.893877 3.194841 4.740789 4.074400 3.538358 2.378093 3.035230 4.767265 2.930592 4.438761 3.862178 5.421912 6.194420 4.935006 2.776945 3.149873 1.850871 2.927375 2.441612 2.586666 1.438799 2.295021 2.308945 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:-.0104,-2.2413,1.0331;.4767,-2.2325,.1104;.3615,-1.4465,1.5595;1.8707,-1.5567,-1.2445;2.5386,1.4474,.663;1.8408,1.9449,.155;-2.1598,-1.1773,.2546;-.9643,-1.9483,.7979;3.1303,2.1006,1.0498;-3.087,-1.3927,.3801;.9824,-1.9814,-1.2599;.3672,-1.3092,-1.5943;3.3236,-.6694,-.9315;3.9922,-.4556,-1.5878;3.1846,.1303,-.3847;.6677,-.0463,2.1684;1.4291,.4252,1.7794;-.1126,.4736,1.9039;.5108,2.511,-.6877;-.1767,2.8549,-.1041;.0794,1.7339,-1.0857;-1.9659,.1821,-.2334;-.8727,.1526,-1.1881;-3.1029,.7021,-.8081;-1.5116,1.037,.831; 0.8518828 0.5384601 0.4621643 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= 3.77D-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 -860.036838601007 -860.074825538956 -0.037986937949 -860.075024707741 -0.000199168784 -860.075321920766 -0.000297213025 -860.075337193804 -0.000015273039 -860.075338386777 -0.000001192973 -860.075338473106 -0.000000086329 -860.075338486269 -0.000000013162 -860.075338486332 -0.000000000063 -860.075338486373 -0.000000000041 -860.075338486 10 8.572758217210e+02 -3.681125072811e+03 1.143379773376e+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. PT1633.900S Tue Apr 25 01:50:06 2023 -24.65122 -24.64274 -24.63149 -19.18981 -19.16395 -19.15013 -19.14938 -19.14724 -19.14723 -19.13428 -6.84918 -1.19563 -1.15476 -1.14945 -1.09779 -1.05683 -1.04330 -1.03669 -1.03142 -1.02861 -1.01785 -0.59075 -0.58809 -0.58252 -0.57887 -0.56629 -0.55985 -0.55685 -0.55173 -0.52318 -0.49965 -0.49669 -0.46388 -0.46058 -0.44308 -0.42894 -0.42717 -0.42322 -0.41462 -0.40659 -0.39607 -0.39114 -0.38776 -0.36871 -0.36166 -0.36106 -0.34691 -0.34611 -0.34499 -0.34389 -0.33255 -0.02251 0.00268 0.01685 0.02710 0.04114 0.04406 0.06953 0.08863 0.09306 0.09424 0.09785 0.11217 0.11880 0.12611 0.13347 0.13993 0.14679 0.14997 0.15373 0.15502 0.16583 0.17921 0.18402 0.18890 0.19506 0.20012 0.20792 0.21121 0.21278 0.22598 0.22902 0.23030 0.23495 0.24249 0.24722 0.25395 0.25736 0.26227 0.26722 0.27777 0.28721 0.28951 0.29360 0.29859 0.30018 0.31315 0.31861 0.33150 0.33696 0.34093 0.35437 0.36794 0.38447 0.39538 0.40208 0.40815 0.41145 0.42532 0.42675 0.44688 0.45519 0.46384 0.46611 0.47498 0.47816 0.48795 0.49981 0.50245 0.51082 0.51651 0.53495 0.53947 0.54641 0.55180 0.56522 0.56588 0.58414 0.58756 0.59227 0.59815 0.61002 0.62892 0.63268 0.63755 0.65467 0.66350 0.66808 0.68440 0.69086 0.71488 0.71594 0.73764 0.75589 0.76470 0.77426 0.80691 0.81516 0.81978 0.83179 0.84002 0.85271 0.85617 0.86343 0.87919 0.89364 0.89989 0.90223 0.91099 0.92181 0.92716 0.93633 0.94103 0.94679 0.95549 0.96433 0.97196 0.98063 0.98837 1.00470 1.01158 1.01622 1.02312 1.03385 1.04053 1.05646 1.06377 1.06781 1.08113 1.08331 1.09088 1.10498 1.11518 1.12062 1.13049 1.13935 1.14672 1.16181 1.16942 1.17248 1.17743 1.18564 1.20266 1.21155 1.23077 1.24679 1.25305 1.26053 1.27516 1.28003 1.28926 1.30130 1.31081 1.31978 1.32837 1.33719 1.34394 1.34986 1.35198 1.36799 1.37576 1.37846 1.39410 1.40077 1.41343 1.41846 1.41906 1.43686 1.44482 1.45310 1.46709 1.48132 1.49513 1.50427 1.51128 1.51863 1.53856 1.54070 1.54942 1.55781 1.57356 1.58347 1.60586 1.62235 1.62885 1.63247 1.64378 1.65321 1.66821 1.68505 1.69283 1.71683 1.72003 1.73101 1.74935 1.77065 1.79565 1.82580 1.84437 1.85853 1.88585 1.89127 1.90855 1.91916 1.94607 1.96754 2.00033 2.01827 2.04794 2.11368 2.11985 2.14067 2.16199 2.17943 2.19822 2.21752 2.22331 2.25247 2.26387 2.28020 2.30252 2.32918 2.39253 2.49025 2.55919 2.60859 2.65008 2.65589 2.68566 2.69197 2.71003 2.72976 2.76323 2.76901 2.78785 2.80249 2.83293 2.85417 2.88118 2.90105 2.96052 2.96269 2.98320 3.01239 3.06471 3.09391 3.12144 3.15229 3.17429 3.20101 3.20865 3.23323 3.24559 3.26151 3.26606 3.28568 3.31946 3.33016 3.33655 3.36121 3.36783 3.37814 3.39202 3.40412 3.41908 3.42907 3.43220 3.44952 3.45548 3.46568 3.48184 3.50154 3.50987 3.51597 3.52543 3.54480 3.56564 3.57994 3.58644 3.64672 3.70178 3.77161 3.80905 3.83574 3.85329 3.85762 3.87484 3.89185 3.96467 3.98984 4.02640 4.05296 4.05836 4.09129 4.10903 4.13463 4.15362 4.17572 4.19622 4.20235 4.21229 4.23285 4.25169 4.28685 4.31543 4.32365 4.33679 4.34246 4.34959 4.37946 4.60975 4.61451 4.62021 4.63561 4.64726 4.66347 4.67529 4.68371 4.69906 4.71119 4.71811 4.73593 4.74953 4.78427 4.78794 4.80287 4.82004 4.82977 4.84121 4.86309 4.86672 4.87819 4.90300 4.91420 4.93695 4.94311 4.98326 5.00597 5.01635 5.04166 5.04706 5.06280 5.07419 5.07828 5.11565 5.12461 5.14751 5.15972 5.16515 5.18798 5.19258 5.20141 5.20925 5.22437 5.23214 5.23765 5.25548 5.26824 5.28105 5.29769 5.30417 5.31765 5.32575 5.36785 5.37248 5.38595 5.39776 5.40128 5.40993 5.42754 5.43395 5.45271 5.46149 5.48419 5.49648 5.50577 5.53503 5.54202 5.54669 5.56835 5.57450 5.58041 5.58539 5.58607 5.61189 5.64930 5.66979 5.68790 5.70936 5.71317 5.74561 5.77027 5.78754 5.82360 5.83783 5.85290 5.86224 5.89674 5.95283 6.09355 6.41229 6.48295 6.49871 6.52913 6.55889 6.63571 6.65522 6.66165 6.66634 6.67916 6.68964 6.69856 6.72916 6.73776 6.75454 6.76436 6.80450 6.85711 6.87774 6.90176 6.91972 6.93454 6.95949 6.96095 6.97713 6.99319 7.00342 7.01145 7.04181 7.05682 7.08059 7.10090 7.12229 7.12639 7.17537 7.22256 7.32611 7.37533 7.41061 7.44176 7.46760 7.67489 8.01095 8.07609 14.33817 14.34988 14.36347 14.36901 14.37179 14.38298 14.38760 14.38966 14.40173 14.41371 14.41752 14.42779 14.43041 14.43879 14.44140 14.45894 14.46222 14.46470 14.47175 14.47703 14.56062 14.63628 14.64725 14.65085 14.66332 14.67583 14.68376 14.83515 14.87388 14.97978 15.00592 15.03670 15.05153 15.05556 15.07822 16.02418 19.35293 19.35906 19.36875 19.38689 19.39498 19.40760 19.42197 19.45216 19.46336 19.48421 19.52847 19.56189 19.58018 19.64459 19.65047 49.97666 49.99938 50.01536 50.02193 50.04429 50.05483 50.16571 66.98052 67.05857 67.10269 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 -0.754466 0.548334 0.515129 0.439624 -0.754421 0.494051 -0.844227 0.522743 0.261993 0.243823 -0.697085 0.300229 -0.665515 0.240140 0.412030 -0.675250 0.366040 0.308749 -0.581985 0.255194 0.290870 1.156247 -0.459176 -0.437962 -0.485110 -0.00000 4.1428 0.9950 0.8569 4.3459 -58.0943 -66.9915 -71.0551 12.8951 -5.9157 3.3155 7.2860 -1.6112 -5.6748 12.8951 -5.9157 3.3155 58.8937 29.7295 -17.5295 -2.3450 1.7221 0.6363 12.6931 4.4592 18.5083 9.9835 -1307.0602 -888.4550 -559.4207 163.9672 -112.8969 30.1273 36.2342 -27.8882 8.5840 -356.9402 -295.3782 -252.7949 28.6886 30.0528 8.9981 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF53 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0753385 RMSD=2.651e-09 Dipole=1.6022875,0.1461344,-0.5786123 Quadrupole=4.351787,-5.265747,0.9139601,-7.787402,-7.5615623,-0.2287417 PG=C01 [X(B1F3H14O7)] 0 0.1474402971 1.777782369 1.7348826736 0 0.6394754553 0.9088719829 2.037480015 0 0.4692909172 1.9710368624 0.7830025295 0 2.0013130557 -0.6199229803 1.827992377 0 2.4818224256 0.0449495692 -1.6984948023 0 1.7599539335 -0.5995514774 -1.935254328 0 -2.054465514 0.6957446706 1.1526536221 0 -0.8202268053 1.4658925338 1.6025570674 0 3.032284959 0.1567981538 -2.4800721444 0 -2.9685214122 0.9052137471 1.3587715476 0 1.1391035137 -0.4655640461 2.2779538837 0 0.4883848391 -1.0136668089 1.8107359534 0 3.3983727961 -0.6752392259 0.8076616844 0 4.058020341 -1.3741015164 0.8120279365 0 3.2097949662 -0.4572565602 -0.127624636 0 0.6900847113 2.0202706076 -0.7577740744 0 1.4256688016 1.4743736253 -1.0959276914 0 -0.1171433297 1.5954630072 -1.0998749727 0 0.4052805542 -1.5711869353 -2.0775333436 0 -0.3048837629 -1.1439220592 -2.5722264731 0 0.0220884172 -1.6505413099 -1.1856945633 0 -1.9360366189 -0.2589464087 0.0580039353 0 -0.8364680241 -1.1526126223 0.3738725691 0 -3.0972185438 -0.9672058434 -0.1505017006 0 -1.5389987796 0.4116602478 -1.1514549218