Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF37 water 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 scrf=(smd,Solvent=Water) 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:.1688,1.913,1.4533;.8524,1.293,1.9414;.4951,2.0449,.4838;2.5844,.9354,2.8264;2.163,-.1585,-1.4555;1.4593,-.6274,-1.9703;-2.0099,.6021,1.2542;-.7186,1.4078,1.3944;2.9312,-.1152,-2.0348;-2.7327,1.2173,1.087;1.7863,.4263,2.6442;2.069,-.2876,2.0109;2.4776,-1.4675,.9196;1.7242,-2.067,.9366;2.4109,-1.0197,.0486;.9503,2.1871,-.9424;1.4477,1.3605,-1.1559;.1494,2.1301,-1.4765;.1225,-1.3291,-2.7307;.082,-2.2355,-2.4075;-.5931,-.8793,-2.2595;-1.9609,-.4794,.2802;-.8635,-1.2843,.6;-3.1342,-1.2427,.2991;-1.796,.0227,-1.0404; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071861/Gau-14483.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071861/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF37 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF37 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 15 17 19 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.044 1.0314 1.0229 1.4551 1.5038 0.9639 0.99 0.9632 1.7508 1.7055 1.6905 1.5285 0.9637 1.4563 0.9953 1.6584 0.9629 0.9817 0.9881 0.9643 0.9632 0.9677 1.3979 1.3999 1.4224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 12 12 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 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 24 25 24 25 25 107.9528 107.5547 106.47 105.9874 108.326 102.4182 115.2083 113.5856 110.2802 108.2403 115.1069 112.5368 107.9449 107.5891 105.3 103.8031 104.0363 104.2743 106.1552 105.5653 104.4146 105.8375 99.9485 104.0607 107.5216 111.5725 111.264 109.933 108.9447 107.5852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 11 5 5 1 1 5 1 11 5 5 2 3 6 8 12 15 17 2 3 6 8 12 15 17 11 16 19 7 13 13 16 11 16 19 7 13 13 16 5 13 7 5 3 1 2 5 13 7 5 3 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7829 173.2186 176.9969 177.9799 175.4877 176.63 180.6203 178.2638 178.4068 179.665 181.5945 177.9222 185.3648 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 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 8 8 8 10 10 10 2 2 4 4 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 7 7 7 7 7 7 11 11 11 11 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 22 22 22 22 22 22 13 13 13 13 10 22 10 22 4 12 4 12 17 18 17 18 12 14 12 14 12 14 3 18 3 18 3 18 20 21 20 21 20 21 23 24 25 23 24 25 14 15 14 15 161.2442 -72.1511 -84.1419 42.4628 73.7897 -39.6513 -171.5547 75.0043 28.3772 138.4543 -86.2545 23.8226 -118.2979 -10.9867 122.4516 -130.2373 -7.8866 99.4246 101.3789 -8.2911 -144.6613 105.6687 -12.6554 -122.3254 101.5721 -151.3409 -24.6149 82.4721 -139.2742 -32.1872 53.9309 174.5454 -65.2904 178.5896 -60.7958 59.3683 -78.4862 29.9941 166.6504 -84.8693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 803.4146662699 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= 1.74D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 49 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00165 0.00188 0.00302 0.00319 0.00386 0.00465 0.00720 0.01011 0.01382 0.01700 0.01769 0.02036 0.02115 0.02237 0.02590 0.02714 0.02959 0.03120 0.03858 0.03934 0.04191 0.04482 0.04890 0.05299 0.05815 0.06116 0.06394 0.06896 0.07222 0.07687 0.08234 0.08512 0.09210 0.09496 0.09583 0.09837 0.10700 0.11175 0.11696 0.12293 0.12563 0.12861 0.14694 0.15435 0.21140 0.23999 0.25008 0.30479 0.35538 0.38550 0.38867 0.40781 0.41897 0.44537 0.45302 0.46174 0.48191 0.49881 0.52134 0.53719 0.54536 0.54689 0.54699 0.54810 0.54980 0.58609 0.59808 1.64226 -5.75062809e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.94094 1.93773 1.93528 2.89344 2.90714 1.82554 1.86527 1.82438 3.42812 3.29471 3.31395 2.90640 1.82404 2.73586 1.87557 3.24153 1.83643 1.85239 1.86618 1.82607 1.82478 1.84088 2.68999 2.66380 2.71455 1.88074 1.88768 1.88136 1.85805 1.74506 1.83624 2.13930 2.05972 1.78136 1.89328 2.02941 1.94941 1.93299 1.74617 1.84793 1.77684 1.83025 1.81394 1.88337 1.89950 1.83844 1.90679 1.72314 1.83279 1.89187 1.95621 1.94537 1.90837 1.87585 1.88434 3.09595 3.12710 2.93217 3.13582 2.98962 3.04006 3.06072 3.18842 3.16419 3.13763 3.13589 3.24544 3.01033 3.17326 2.64658 -1.42177 -1.60996 0.60488 0.99296 -0.94381 3.00216 1.06539 0.71701 2.70606 -1.31437 0.67468 -2.47608 -0.65123 1.76597 -2.69236 -0.60673 1.21813 1.69404 -0.31578 -2.50419 1.76917 -0.11104 -2.12086 1.49081 -2.91164 -0.77127 1.10946 -2.57531 -0.69458 1.22318 -2.95216 -0.83787 -2.87441 -0.76657 1.34773 -0.83710 1.02611 -2.82360 -0.96038 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00005 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00006 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00004 -0.00007 -0.00017 0.00016 0.00009 -0.00000 0.00004 -0.00001 0.00004 -0.00001 -0.00002 0.00004 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00007 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00007 0.00001 -0.00005 0.00005 -0.00002 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00005 -0.00005 -0.00009 -0.00010 -0.00007 -0.00008 -0.00004 -0.00000 0.00007 0.00011 -0.00010 -0.00006 0.00013 0.00014 0.00019 0.00020 0.00016 0.00017 -0.00028 -0.00029 -0.00004 -0.00005 -0.00011 -0.00013 0.00009 0.00009 0.00008 0.00011 0.00011 0.00010 -0.00002 -0.00002 -0.00006 -0.00006 0.00001 -0.00004 0.00008 -0.00006 0.00012 -0.00000 0.00002 -0.00000 -0.00012 0.00023 -0.00022 -0.00034 0.00000 -0.00005 -0.00001 0.00011 0.00001 0.00002 -0.00003 -0.00000 -0.00000 -0.00001 0.00008 0.00001 -0.00005 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00012 -0.00012 0.00015 0.00007 -0.00013 0.00003 0.00004 0.00012 -0.00011 0.00000 0.00009 0.00003 -0.00002 0.00015 0.00003 0.00003 0.00019 -0.00015 0.00001 -0.00002 0.00002 0.00001 -0.00005 -0.00000 0.00003 -0.00001 0.00011 -0.00002 -0.00006 -0.00002 -0.00005 -0.00037 -0.00003 -0.00008 -0.00012 0.00030 0.00012 -0.00005 -0.00005 -0.00009 -0.00020 -0.00006 -0.00018 0.00004 0.00005 0.00005 0.00006 0.00003 0.00015 -0.00002 0.00011 -0.00015 -0.00007 -0.00006 0.00002 -0.00027 -0.00019 0.00014 0.00005 0.00020 0.00012 0.00017 0.00009 0.00011 0.00009 0.00022 0.00020 0.00016 0.00014 -0.00013 -0.00019 -0.00012 -0.00025 -0.00031 -0.00024 0.00019 0.00019 0.00009 0.00010 -0.00000 -0.00004 0.00007 -0.00000 0.00014 -0.00000 0.00002 -0.00001 -0.00012 0.00024 -0.00026 -0.00031 0.00000 -0.00006 -0.00001 0.00016 0.00000 0.00001 -0.00003 -0.00000 -0.00001 -0.00001 0.00008 0.00001 -0.00006 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00019 -0.00029 0.00031 0.00016 -0.00014 0.00007 0.00004 0.00017 -0.00012 -0.00001 0.00013 -0.00002 -0.00002 0.00015 0.00003 0.00004 0.00011 -0.00016 0.00001 -0.00001 0.00002 0.00001 -0.00006 -0.00000 0.00003 0.00003 0.00011 -0.00002 -0.00007 -0.00002 -0.00003 -0.00044 -0.00002 -0.00013 -0.00007 0.00028 0.00011 0.00001 -0.00004 -0.00010 -0.00020 -0.00009 -0.00018 0.00000 0.00002 -0.00000 0.00001 -0.00007 0.00005 -0.00009 0.00003 -0.00019 -0.00007 0.00001 0.00013 -0.00037 -0.00024 0.00027 0.00019 0.00039 0.00032 0.00033 0.00026 -0.00017 -0.00020 0.00018 0.00015 0.00005 0.00002 -0.00004 -0.00010 -0.00004 -0.00014 -0.00020 -0.00014 0.00017 0.00018 0.00004 0.00004 1.94094 1.93769 1.93535 2.89343 2.90728 1.82553 1.86529 1.82437 3.42800 3.29495 3.31369 2.90609 1.82404 2.73580 1.87555 3.24169 1.83644 1.85240 1.86615 1.82607 1.82477 1.84087 2.69007 2.66381 2.71449 1.88075 1.88769 1.88134 1.85803 1.74502 1.83605 2.13901 2.06003 1.78153 1.89314 2.02948 1.94945 1.93316 1.74605 1.84792 1.77697 1.83022 1.81392 1.88352 1.89952 1.83848 1.90691 1.72298 1.83281 1.89186 1.95623 1.94538 1.90832 1.87585 1.88437 3.09598 3.12720 2.93216 3.13576 2.98961 3.04002 3.06028 3.18840 3.16406 3.13756 3.13617 3.24555 3.01034 3.17322 2.64648 -1.42196 -1.61005 0.60469 0.99297 -0.94378 3.00216 1.06541 0.71694 2.70611 -1.31446 0.67471 -2.47627 -0.65129 1.76598 -2.69223 -0.60710 1.21788 1.69431 -0.31558 -2.50380 1.76950 -0.11071 -2.12060 1.49064 -2.91185 -0.77109 1.10961 -2.57526 -0.69456 1.22315 -2.95226 -0.83790 -2.87455 -0.76677 1.34759 -0.83693 1.02629 -2.82356 -0.96034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.001091 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.871759e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 15 17 19 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0271 1.0254 1.0241 1.5311 1.5384 0.966 0.9871 0.9654 1.8141 1.7435 1.7537 1.538 0.9652 1.4478 0.9925 1.7153 0.9718 0.9802 0.9875 0.9663 0.9656 0.9742 1.4235 1.4096 1.4365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 12 12 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 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 24 25 24 25 25 107.7587 108.1561 107.7938 106.4584 99.9845 105.2088 122.5731 118.0132 102.0647 108.477 116.2768 111.693 110.7524 100.048 105.8788 101.8054 104.8654 103.9309 107.9092 108.8332 105.335 109.2511 98.7287 105.0113 108.3961 112.0823 111.4616 109.3418 107.4782 107.9645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 11 5 5 1 1 5 1 11 5 2 3 6 8 12 15 17 2 3 6 8 12 15 11 16 19 7 13 13 16 11 16 19 7 13 13 5 13 7 5 3 1 2 5 13 7 5 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.3851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1693 168.0011 179.6693 171.2927 174.1825 175.3664 182.6831 181.2948 179.7732 179.6733 185.95 172.4795 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 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 8 8 8 10 10 10 2 2 4 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 7 7 7 7 7 7 11 11 11 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 22 22 22 22 22 22 13 13 13 10 22 10 22 4 12 4 12 17 18 17 18 12 14 12 14 12 14 3 18 3 18 3 18 20 21 20 21 20 21 23 24 25 23 24 25 14 15 14 151.6377 -81.4614 -92.2439 34.6569 56.8925 -54.076 172.0111 61.0425 41.0818 155.0458 -75.3076 38.6564 -141.8689 -37.3125 101.1827 -154.2609 -34.7629 69.7935 97.0614 -18.0927 -143.4797 101.3662 -6.3622 -121.5162 85.4173 -166.8249 -44.1905 63.5673 -147.5543 -39.7965 70.0832 -169.1465 -48.0062 -164.6913 -43.921 77.2193 -47.9622 58.7919 -161.7801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0248738767 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:.1688,1.913,1.4533;.8524,1.293,1.9414;.4951,2.0449,.4838;2.5844,.9354,2.8263;2.163,-.1585,-1.4555;1.4593,-.6274,-1.9703;-2.0099,.6021,1.2542;-.7186,1.4078,1.3944;2.9312,-.1152,-2.0348;-2.7327,1.2173,1.087;1.7863,.4263,2.6442;2.069,-.2876,2.011;2.4776,-1.4675,.9196;1.7242,-2.067,.9366;2.4109,-1.0197,.0486;.9503,2.1871,-.9424;1.4477,1.3605,-1.1559;.1494,2.1301,-1.4765;.1225,-1.329,-2.7307;.082,-2.2355,-2.4075;-.5931,-.8793,-2.2595;-1.9609,-.4794,.2802;-.8635,-1.2843,.6;-3.1342,-1.2427,.2991;-1.796,.0227,-1.0404; 0.000000 1.044022 0.000000 1.031373 1.678543 0.000000 2.945499 1.977551 3.329167 0.000000 4.090065 3.919566 3.375998 4.439359 0.000000 4.454183 4.399692 3.754090 5.168706 0.989991 0.000000 2.550528 3.023665 2.991766 4.867251 5.033321 4.893339 0.000000 1.022897 1.667485 1.645678 3.630886 4.344916 4.495104 1.528482 0.000000 4.889916 4.702622 4.116293 4.985473 0.963175 1.559822 5.978916 5.234496 0.000000 3.006137 3.686253 3.386368 5.601387 5.685445 5.506568 0.963727 2.046254 6.603085 0.000000 2.498990 1.455093 2.992369 0.963914 4.158276 4.744561 4.046552 2.966490 4.847419 4.844777 0.000000 2.960474 1.995793 3.201507 1.557577 3.470088 4.041956 4.242868 3.320420 4.140224 5.116090 0.995293 0.000000 4.128388 3.362431 4.056757 3.069387 2.730106 3.177126 4.953115 4.325339 3.280741 5.863715 2.653113 1.658418 0.000000 4.304305 3.613779 4.315485 3.650381 3.091406 3.254615 4.600990 4.272134 3.754419 5.538342 3.022692 2.107016 0.962898 0.000000 3.949803 3.370478 3.640223 3.401201 1.750794 2.266125 4.860845 4.183013 2.330114 5.704284 3.036174 2.122201 0.981671 1.535245 0.000000 2.534753 3.020773 1.503798 4.294209 2.689899 3.039219 4.012528 2.975403 3.227667 4.315450 4.082019 4.012186 4.376744 4.714525 3.660428 0.000000 2.957828 3.154723 2.016061 4.163085 1.705477 2.148234 4.282437 3.346508 2.269557 4.746214 3.927908 3.623715 3.655992 4.025268 2.836170 0.988057 0.000000 2.937878 3.588447 1.992395 5.086346 3.048379 3.092471 3.801929 3.084997 3.618209 3.963734 4.750027 4.657517 4.909671 5.091059 4.166716 0.964343 1.542920 0.000000 5.293300 5.407073 4.674994 6.486084 2.675857 1.690476 4.914911 5.021341 3.137958 5.404680 5.894033 5.230389 4.346304 4.069291 3.613478 4.030720 3.386707 3.679628 0.000000 5.667767 5.653032 5.181909 6.611309 3.090441 2.161969 5.082984 5.326227 3.571071 5.661786 5.959035 5.221628 4.171108 3.729378 3.596462 4.739171 4.045070 4.464287 0.963167 0.000000 4.707640 4.945226 4.154580 6.265326 2.960044 2.087898 4.067925 4.312393 3.613161 4.491344 5.604654 5.066861 4.458841 4.122516 3.790880 3.676867 3.224758 3.197003 0.967672 1.522154 0.000000 3.411111 3.716935 3.527859 5.398476 4.485741 4.096855 1.456322 2.519150 5.424450 2.031132 4.522216 4.390005 4.591845 4.065851 4.411138 4.132814 4.131126 3.788047 3.758703 3.805398 2.912157 0.000000 3.466573 3.374394 3.597685 4.666019 3.827828 3.526105 2.302384 2.810606 4.765426 3.160544 3.758602 3.403549 3.361367 2.724408 3.331094 4.209481 3.926846 4.122676 3.473858 3.293000 2.900613 1.397945 0.000000 4.711790 5.002011 4.900479 6.620651 5.684563 5.160322 2.362129 3.749639 6.596042 2.614138 5.700616 5.560229 5.650464 4.968930 5.555266 5.476132 5.466945 5.030999 4.448934 4.319189 3.624291 1.399870 2.290898 0.000000 3.694907 4.185548 3.414952 5.913739 3.984845 3.447391 2.376286 3.001203 4.832679 2.613435 5.154851 4.934106 4.932154 4.546154 4.468883 3.498076 3.510662 2.901068 2.892254 3.239690 1.935671 1.422435 2.295369 2.277313 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:.6956,-1.9493,1.2081;1.3149,-2.0412,.3726;.9276,-1.0619,1.6797;3.05,-2.4142,-.4997;1.9667,1.8223,.2658;1.1399,2.3479,.1237;-1.6823,-1.6438,.3379;-.2656,-1.8559,.8709;2.6604,2.4641,.4516;-2.3044,-1.8486,1.0449;2.1617,-2.192,-.801;2.2456,-1.2971,-1.2284;2.3216,.2126,-1.9105;1.4843,.2957,-2.3787;2.2337,.8235,-1.1471;1.2357,.259,2.3291;1.5581,.8516,1.6073;.3814,.6293,2.5803;-.3741,3.0769,-.0614;-.5309,3.1198,-1.0107;-.9448,2.3555,.2388;-1.9282,-.3396,-.2616;-.9543,-.1375,-1.2439;-3.2042,-.2679,-.8328;-1.8313,.6992,.7054; 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0.7118123 0.5670184 0.4577085 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.23D-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 2.86487302e+00 1.06439575e+00 1.32195632e+00 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 0.000331121 0.000746403 -0.000234788 -0.001933642 0.002129998 -0.000940077 -0.000458947 -0.000545530 0.002669262 0.002029668 0.001228248 0.001457191 0.000741199 0.000414823 0.001270269 -0.000000256 -0.000313631 -0.000309365 -0.000016547 0.001894809 0.001523140 -0.000058631 -0.000743847 -0.000289623 0.002315909 0.000190581 -0.001456017 -0.001511615 -0.000107007 -0.000452051 0.000781879 -0.001120758 0.001741832 0.000036943 -0.000642550 0.000012673 0.001960379 -0.000418638 0.001432740 -0.002493651 -0.002592818 0.000282845 -0.000220967 0.001135127 -0.002657698 0.000933375 0.002048203 -0.000824560 0.000906063 -0.001317846 -0.000035046 -0.002085898 0.000627288 -0.001754166 0.001056965 0.000380838 -0.002252128 0.000196593 -0.003380960 0.000239217 -0.004382728 0.002726939 0.003112024 -0.000121799 0.006098378 0.004622945 0.008069645 -0.005454506 0.001231007 -0.008827514 -0.005836481 0.000286361 0.002752456 0.002852936 -0.008675986 0.008827514 0.002596189 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075605445601 -860.075606295217 -0.000000849617 -860.075606299419 -0.000000004201 -860.075606303253 -0.000000003834 -860.075606303488 -0.000000000235 -860.075606303495 -0.000000000007 -860.075606303 6 8.572814942553e+02 -3.650567282497e+03 1.127770229764e+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) PT19831.200S Tue Apr 25 08:04:29 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 -0.804924 0.570980 0.512894 0.335638 -0.786799 0.459734 -0.829693 0.538356 0.339490 0.325017 -0.775768 0.449131 -0.669006 0.298674 0.401252 -0.689980 0.421610 0.311918 -0.646589 0.308339 0.334356 0.949905 -0.456217 -0.436957 -0.461360 -0.00000 -24.64613 -24.64377 -24.63898 -19.17258 -19.13656 -19.13466 -19.13410 -19.13240 -19.12588 -19.12130 -6.85552 -1.19757 -1.15533 -1.15159 -1.07730 -1.03186 -1.02596 -1.02082 -1.01351 -1.00960 -1.00356 -0.57998 -0.57283 -0.57193 -0.54885 -0.54233 -0.54151 -0.53791 -0.53324 -0.52367 -0.49892 -0.49370 -0.44276 -0.43807 -0.42689 -0.41993 -0.41450 -0.40589 -0.40482 -0.40142 -0.38997 -0.38693 -0.38244 -0.36933 -0.36159 -0.33950 -0.33744 -0.33213 -0.32957 -0.32629 -0.32119 -0.00541 0.01943 0.02605 0.03109 0.06187 0.06379 0.07304 0.09016 0.10618 0.11179 0.12549 0.12889 0.13736 0.14029 0.14297 0.14731 0.15364 0.16295 0.17118 0.17551 0.18374 0.18756 0.19237 0.20112 0.20568 0.20960 0.21736 0.22677 0.23012 0.23891 0.24281 0.25174 0.25317 0.26243 0.26543 0.27107 0.27473 0.28171 0.28565 0.29151 0.30100 0.30315 0.30587 0.31071 0.31245 0.32204 0.32374 0.33485 0.34025 0.35155 0.37439 0.37472 0.39077 0.39757 0.42086 0.43097 0.45758 0.47685 0.48361 0.49324 0.50257 0.51102 0.52222 0.52617 0.54122 0.54935 0.55309 0.55769 0.57510 0.58565 0.60037 0.60675 0.61282 0.62569 0.62908 0.65790 0.66947 0.69288 0.70606 0.77827 0.93282 0.94618 0.96607 0.97130 0.97544 0.98462 0.98987 1.00055 1.00891 1.01827 1.03177 1.04281 1.06017 1.07341 1.07975 1.09082 1.09866 1.10447 1.11956 1.12661 1.13616 1.14475 1.17869 1.19815 1.21638 1.25501 1.26034 1.26568 1.27946 1.30240 1.30724 1.32934 1.33926 1.34828 1.35691 1.36104 1.36775 1.37026 1.39033 1.40005 1.41184 1.41441 1.41952 1.43893 1.44672 1.44876 1.47548 1.49149 1.50875 1.51894 1.52376 1.54911 1.55617 1.58061 1.59263 1.61101 1.61550 1.63619 1.65658 1.66828 1.69461 1.70310 1.73282 1.75251 1.77862 1.79147 1.82823 1.86269 1.87933 1.99088 2.00491 2.01356 2.01998 2.04070 2.04537 2.06221 2.07907 2.14741 2.20675 2.23033 2.24792 2.26364 2.28864 2.31607 2.35520 2.37218 2.40171 2.42328 2.45887 2.48555 2.57991 2.60910 2.62182 2.62931 2.66551 2.69497 2.72145 2.74083 2.74661 2.76866 2.79534 2.82603 2.85375 2.87640 3.07212 3.09286 3.10335 3.11604 3.12763 3.13866 3.14668 3.15000 3.15484 3.16632 3.17132 3.20488 3.22169 3.27794 3.29283 3.29747 3.31050 3.31337 3.33200 3.35450 3.50403 3.53011 3.67396 3.69711 3.71166 3.72424 3.73931 3.78666 3.80285 3.80860 3.82279 3.83955 3.84645 3.85746 3.87023 3.87590 3.89576 3.91431 3.91752 3.92262 3.93790 3.95180 3.95875 3.96705 4.09323 4.22138 4.23136 4.36043 4.65295 4.66415 4.96169 4.98958 5.00447 5.03516 5.04208 5.05259 5.13690 5.28840 5.36599 5.38790 5.40072 5.45491 5.47384 5.55070 5.63303 5.64914 5.65422 5.66927 5.71384 5.75234 5.76092 6.30555 6.31830 6.36545 6.40878 6.41618 6.45872 6.51546 6.62463 6.66234 14.54746 49.85831 49.88307 49.91271 49.92443 49.93525 49.94121 49.96050 66.83666 66.84558 66.85714 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 -0.741139 0.525082 0.506955 0.333981 -0.767372 0.431450 -0.818856 0.547806 0.346960 0.335543 -0.750575 0.419628 -0.648200 0.293505 0.360746 -0.681148 0.408416 0.309947 -0.663318 0.313101 0.324416 0.988258 -0.486268 -0.440068 -0.448850 -0.00000 2.98312486e+00 1.08315271e+00 1.51533469e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5823 2.7531 3.8516 8.9390 -70.8414 -62.8181 -73.0274 5.3521 -3.2642 -9.2518 -1.9457 6.0775 -4.1318 5.3521 -3.2642 -9.2518 105.4480 31.3182 33.6775 17.0004 5.2253 0.2295 -27.0377 10.0219 -5.4289 16.2853 -1343.3150 -1115.2587 -625.7937 -30.7777 -72.8251 120.1506 -100.4743 7.6957 4.6623 -308.1020 -379.1110 -265.7507 -26.5955 12.4136 11.5246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0756063 3.772E-9 1.476E-5 2.7555461,-0.2786265,-2.4769196,-4.9499156,-4.7064087,5.6085071 C01 [X(B1F3H14O7)] 2.6599265 1.9690807 -1.18996 0.000019885 0.000024784 -0.000028751 0.000021599 -0.000020672 0.000018229 0.000005299 -0.000002454 0.000023286 0.000000771 -0.000009158 0.000003676 -0.000000367 0.000022746 0.000004558 -0.000020930 -0.000011355 -0.000002818 0.000016361 0.000014930 -0.000004840 -0.000035569 -0.000031800 0.000010670 0.000007014 -0.000023202 0.000000248 0.000013527 0.000017395 0.000004718 0.000004598 -0.000006665 -0.000004107 -0.000004396 -0.000015438 -0.000000434 0.000000509 -0.000007651 0.000013986 -0.000021891 -0.000008557 -0.000006230 0.000007133 -0.000004246 -0.000024661 0.000010551 -0.000025619 0.000006602 -0.000005596 0.000021816 0.000000380 0.000009356 0.000007583 0.000002213 0.000014067 -0.000004431 -0.000009158 -0.000020815 0.000004417 -0.000007951 -0.000001194 0.000014432 0.000003581 -0.000026223 0.000041938 -0.000007796 0.000009904 -0.000016180 0.000001975 -0.000005646 0.000003313 0.000002711 0.000002054 0.000014075 -0.000000085 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:.1786,1.9131,1.4594;.9032,1.4039,1.9797;.5184,2.0486,.5014;2.8207,1.0027,2.6782;2.2443,-.136,-1.5487;1.5678,-.6301,-2.0706;-1.9041,.4251,1.3464;-.6567,1.3223,1.4145;3.0541,-.1434,-2.0741;-2.6844,.9901,1.2869;1.9605,.5638,2.7012;2.0299,-.2027,2.0745;1.8699,-1.4317,.8886;.9049,-1.5355,.8388;2.1044,-.9965,.0422;1.0664,2.2444,-.9226;1.512,1.4061,-1.1944;.3231,2.3477,-1.5314;.1387,-1.4044,-2.7292;.1721,-2.3502,-2.5375;-.5225,-1.0448,-2.1109;-1.9036,-.5964,.3205;-.946,-1.5883,.6748;-3.1688,-1.2004,.1734;-1.5176,-.0602,-.955; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF37 water 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:.1786,1.9131,1.4594;.9032,1.4039,1.9796;.5184,2.0486,.5014;2.8207,1.0027,2.6782;2.2443,-.136,-1.5487;1.5678,-.6301,-2.0706;-1.9041,.4251,1.3464;-.6567,1.3223,1.4145;3.0541,-.1434,-2.0741;-2.6844,.9901,1.2869;1.9605,.5638,2.7012;2.0299,-.2027,2.0745;1.8699,-1.4317,.8886;.9049,-1.5355,.8388;2.1044,-.9965,.0422;1.0664,2.2444,-.9226;1.512,1.4061,-1.1944;.3231,2.3477,-1.5314;.1387,-1.4044,-2.7292;.1721,-2.3502,-2.5375;-.5225,-1.0448,-2.1109;-1.9036,-.5964,.3205;-.946,-1.5883,.6748;-3.1688,-1.2004,.1734;-1.5176,-.0602,-.955; Optimization 7H2O-BF3/ CONF37 water 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/water/CONF37/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 15 17 19 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0271 1.0254 1.0241 1.5311 1.5384 0.966 0.9871 0.9654 1.8141 1.7435 1.7537 1.538 0.9652 1.4478 0.9925 1.7153 0.9718 0.9802 0.9875 0.9663 0.9656 0.9742 1.4235 1.4096 1.4365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 12 12 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 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 24 25 24 25 25 107.7587 108.1561 107.7938 106.4584 99.9845 105.2088 122.5731 118.0132 102.0647 108.477 116.2768 111.693 110.7524 100.048 105.8788 101.8054 104.8654 103.9309 107.9092 108.8332 105.335 109.2511 98.7287 105.0113 108.3961 112.0823 111.4616 109.3418 107.4782 107.9645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 11 5 5 1 1 5 1 11 5 5 2 3 6 8 12 15 17 2 3 6 8 12 15 17 11 16 19 7 13 13 16 11 16 19 7 13 13 16 5 13 7 5 3 1 2 5 13 7 5 3 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.3851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1693 168.0011 179.6693 171.2927 174.1825 175.3664 182.6831 181.2948 179.7732 179.6733 185.95 172.4795 181.8142 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 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 8 8 8 10 10 10 2 2 4 4 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 7 7 7 7 7 7 11 11 11 11 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 22 22 22 22 22 22 13 13 13 13 10 22 10 22 4 12 4 12 17 18 17 18 12 14 12 14 12 14 3 18 3 18 3 18 20 21 20 21 20 21 23 24 25 23 24 25 14 15 14 15 151.6377 -81.4614 -92.2439 34.6569 56.8925 -54.076 172.0111 61.0425 41.0818 155.0458 -75.3076 38.6564 -141.8689 -37.3125 101.1827 -154.2609 -34.7629 69.7935 97.0614 -18.0927 -143.4797 101.3662 -6.3622 -121.5162 85.4173 -166.8249 -44.1905 63.5673 -147.5543 -39.7965 70.0832 -169.1465 -48.0062 -164.6913 -43.921 77.2193 -47.9622 58.7919 -161.7801 -55.026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00127 0.00148 0.00203 0.00246 0.00269 0.00391 0.00412 0.00534 0.00600 0.00672 0.00871 0.00989 0.01019 0.01049 0.01152 0.01330 0.01373 0.01478 0.01547 0.01632 0.01707 0.01812 0.01855 0.02056 0.02355 0.02380 0.02663 0.02731 0.02979 0.03085 0.03341 0.03639 0.03761 0.04000 0.04874 0.05619 0.06170 0.06504 0.06893 0.07139 0.07613 0.08033 0.08222 0.09588 0.15694 0.16462 0.18864 0.22143 0.26863 0.27898 0.32282 0.34385 0.35455 0.36032 0.38246 0.42460 0.43523 0.45226 0.45868 0.47777 0.49181 0.49499 0.52402 0.52436 0.52533 0.52647 0.52754 1.56400 Angle between quadratic step and forces= 67.70 degrees. 1 2 3 0.00081592 0.00000205 0.00000000 0.00000144 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.94094 1.93773 1.93528 2.89344 2.90714 1.82554 1.86527 1.82438 3.42812 3.29471 3.31395 2.90640 1.82404 2.73586 1.87557 3.24153 1.83643 1.85239 1.86618 1.82607 1.82478 1.84088 2.68999 2.66380 2.71455 1.88074 1.88768 1.88136 1.85805 1.74506 1.83624 2.13930 2.05972 1.78136 1.89328 2.02941 1.94941 1.93299 1.74617 1.84793 1.77684 1.83025 1.81394 1.88337 1.89950 1.83844 1.90679 1.72314 1.83279 1.89187 1.95621 1.94537 1.90837 1.87585 1.88434 3.09595 3.12710 2.93217 3.13582 2.98962 3.04006 3.06072 3.18842 3.16419 3.13763 3.13589 3.24544 3.01033 3.17326 2.64658 -1.42177 -1.60996 0.60488 0.99296 -0.94381 3.00216 1.06539 0.71701 2.70606 -1.31437 0.67468 -2.47608 -0.65123 1.76597 -2.69236 -0.60673 1.21813 1.69404 -0.31578 -2.50419 1.76917 -0.11104 -2.12086 1.49081 -2.91164 -0.77127 1.10946 -2.57531 -0.69458 1.22318 -2.95216 -0.83787 -2.87441 -0.76657 1.34773 -0.83710 1.02611 -2.82360 -0.96038 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00028 0.00038 -0.00039 0.00086 -0.00000 0.00005 0.00001 -0.00051 0.00078 -0.00039 -0.00159 0.00000 0.00004 0.00003 -0.00014 0.00003 0.00010 -0.00015 -0.00000 0.00000 0.00001 0.00012 -0.00004 -0.00006 -0.00001 0.00013 -0.00002 -0.00007 -0.00087 0.00062 -0.00325 0.00297 0.00047 -0.00041 0.00019 0.00013 -0.00023 -0.00009 0.00008 0.00031 0.00005 -0.00005 0.00029 0.00026 0.00005 0.00152 -0.00038 -0.00002 -0.00009 0.00002 0.00003 -0.00007 0.00001 0.00010 -0.00007 0.00009 0.00037 0.00014 -0.00013 -0.00008 -0.00101 -0.00022 -0.00012 -0.00074 0.00058 0.00000 0.00011 0.00034 0.00038 0.00021 0.00053 0.00036 -0.00050 -0.00046 -0.00044 -0.00039 0.00006 0.00039 -0.00009 0.00024 -0.00072 -0.00039 0.00180 0.00213 -0.00018 0.00015 -0.00066 -0.00091 0.00181 0.00156 0.00009 -0.00017 -0.00349 -0.00329 0.00077 0.00098 0.00029 0.00049 -0.00053 -0.00066 -0.00050 -0.00083 -0.00097 -0.00080 0.00037 0.00041 0.00069 0.00073 0.00012 -0.00028 0.00038 -0.00039 0.00086 -0.00000 0.00005 0.00001 -0.00051 0.00078 -0.00039 -0.00159 0.00000 0.00004 0.00003 -0.00014 0.00003 0.00010 -0.00015 -0.00000 0.00000 0.00001 0.00012 -0.00004 -0.00006 -0.00001 0.00013 -0.00002 -0.00007 -0.00087 0.00062 -0.00325 0.00297 0.00047 -0.00041 0.00019 0.00013 -0.00023 -0.00009 0.00008 0.00031 0.00005 -0.00005 0.00029 0.00026 0.00005 0.00152 -0.00038 -0.00002 -0.00009 0.00002 0.00003 -0.00007 0.00001 0.00010 -0.00007 0.00009 0.00037 0.00014 -0.00013 -0.00008 -0.00101 -0.00022 -0.00012 -0.00074 0.00058 0.00000 0.00011 0.00034 0.00038 0.00021 0.00053 0.00036 -0.00050 -0.00046 -0.00044 -0.00039 0.00006 0.00039 -0.00009 0.00024 -0.00071 -0.00039 0.00180 0.00212 -0.00018 0.00015 -0.00066 -0.00091 0.00182 0.00156 0.00009 -0.00017 -0.00349 -0.00328 0.00077 0.00098 0.00029 0.00049 -0.00053 -0.00066 -0.00050 -0.00083 -0.00097 -0.00080 0.00037 0.00041 0.00069 0.00073 1.94107 1.93746 1.93566 2.89305 2.90800 1.82554 1.86532 1.82439 3.42761 3.29549 3.31356 2.90480 1.82404 2.73590 1.87560 3.24138 1.83646 1.85250 1.86603 1.82607 1.82478 1.84089 2.69011 2.66377 2.71449 1.88073 1.88781 1.88134 1.85798 1.74418 1.83686 2.13605 2.06269 1.78184 1.89287 2.02960 1.94954 1.93276 1.74608 1.84802 1.77715 1.83029 1.81389 1.88366 1.89976 1.83849 1.90831 1.72276 1.83278 1.89178 1.95623 1.94540 1.90831 1.87586 1.88444 3.09588 3.12718 2.93254 3.13596 2.98949 3.03998 3.05971 3.18820 3.16407 3.13689 3.13647 3.24544 3.01045 3.17359 2.64696 -1.42156 -1.60943 0.60523 0.99246 -0.94426 3.00172 1.06500 0.71707 2.70645 -1.31446 0.67492 -2.47679 -0.65161 1.76777 -2.69024 -0.60690 1.21828 1.69338 -0.31669 -2.50238 1.77074 -0.11095 -2.12102 1.48732 -2.91493 -0.77050 1.11044 -2.57502 -0.69409 1.22266 -2.95283 -0.83836 -2.87524 -0.76753 1.34693 -0.83673 1.02653 -2.82291 -0.95966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.004531 0.000816 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.517215e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.4541276284 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) -0.0252826887 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.027103 0.000000 1.025404 1.657969 0.000000 3.048760 2.079859 3.336611 0.000000 4.184977 4.076625 3.457512 4.415353 0.000000 4.567077 4.580756 3.859059 5.175623 0.987059 0.000000 2.562085 3.039680 3.036106 4.942750 5.089707 4.984253 0.000000 1.024104 1.661103 1.655917 3.713668 4.395747 4.572284 1.538000 0.000000 4.998348 4.842934 4.227146 4.894176 0.965420 1.564061 6.050380 5.299911 0.000000 3.013011 3.677186 3.463370 5.678191 5.796586 5.654957 0.965239 2.058666 6.746263 0.000000 2.556930 1.531141 3.020530 0.966032 4.316451 4.934544 4.097494 3.013398 4.949785 4.874098 0.000000 2.877892 1.964625 3.134958 1.562994 3.630140 4.192629 4.049735 3.158949 4.273656 4.926220 0.992508 0.000000 3.791289 3.188367 3.753600 3.167529 2.785590 3.080707 4.230856 3.774206 3.440986 5.173532 2.697348 1.715342 0.000000 3.578473 3.153059 3.620704 3.673733 3.074509 3.118267 3.462980 3.307122 3.878466 4.411683 2.998294 2.137493 0.971799 0.000000 3.766028 3.310408 3.464037 3.385051 1.814083 2.210451 4.448611 3.857960 2.471578 5.331880 3.086361 2.183122 0.980243 1.537514 0.000000 2.563575 3.025943 1.538392 4.193496 2.728680 3.135625 4.157153 3.046566 3.313405 4.530283 4.093450 3.987453 4.176157 4.173327 3.537241 0.000000 3.012932 3.231957 2.067905 4.107645 1.743486 2.217421 4.368957 3.393657 2.356457 4.892830 4.010844 3.680035 3.538434 3.627091 2.766370 0.987539 0.000000 3.025691 3.681717 2.064023 5.076225 3.140089 3.272237 4.115678 3.269589 3.736128 4.339489 4.876369 4.735076 4.746962 4.586542 4.102870 0.966316 1.553621 0.000000 5.343366 5.535747 4.743915 6.498277 2.726886 1.753666 4.912330 5.023734 3.243263 5.461969 6.056592 5.300627 4.010821 3.651754 3.422171 4.175875 3.484278 3.942977 0.000000 5.843861 5.918839 5.357701 6.742484 3.189748 2.263724 5.205550 5.458241 3.659347 5.826112 6.255716 5.416093 3.932511 3.549707 3.495909 4.951560 4.208195 4.806827 0.965633 0.000000 4.689043 4.976055 4.180531 6.189094 2.966023 2.131389 4.002750 4.248431 3.688684 4.512131 5.648817 4.974094 3.856239 3.313497 3.396932 3.841251 3.314501 3.543999 0.974154 1.539061 0.000000 3.454004 3.825181 3.590965 5.516783 4.572832 4.215291 1.447756 2.536326 5.524377 2.015133 4.684523 4.324782 3.906345 3.006369 4.037552 4.293789 4.239293 4.129920 3.758322 3.943683 2.831975 0.000000 3.760366 3.751784 3.924554 4.991563 4.151013 3.843689 2.328743 3.017055 5.064141 3.169431 4.145584 3.568658 2.828347 1.858949 3.171064 4.614260 4.301446 4.687299 3.577389 3.485587 2.869599 1.423482 0.000000 4.748890 5.159973 4.925293 6.855742 5.779256 5.272136 2.370118 3.770193 6.700257 2.504532 5.984224 5.624538 5.094417 4.141267 5.278785 5.568156 5.529417 5.262030 4.405327 4.453424 3.499283 1.409623 2.311385 0.000000 3.549680 4.076287 3.273183 5.757706 3.809242 3.330009 2.383544 2.875230 4.707497 2.736893 5.084738 4.667255 4.093333 3.356064 3.871766 3.462579 3.374337 3.085268 2.774590 3.256332 1.815397 1.436479 2.306091 2.302081 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:1.05,-1.8561,1.1472;1.624,-1.9745,.3037;1.2848,-.9474,1.5603;3.3703,-1.9916,-.8259;1.8876,2.0829,.0083;1.0213,2.5533,-.0423;-1.4067,-1.7745,.4247;.0668,-1.8258,.8625;2.5703,2.7655,.0011;-1.9525,-2.107,1.1481;2.4238,-2.0803,-.9976;2.1477,-1.2357,-1.4398;1.4278,.2146,-2.0061;.4866,.0526,-1.8268;1.68,.8947,-1.3466;1.672,.4162,2.1581;1.7698,1.0575,1.4135;.9326,.7471,2.6849;-.6589,3.0533,-.0892;-.9199,3.2068,-1.0062;-1.0724,2.205,.1522;-1.8859,-.499,-.0646;-1.279,-.2454,-1.327;-3.2881,-.4794,-.2084;-1.5158,.5743,.8155; 0.7118123 0.5670184 0.4577085 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= 1.23D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075606303480 -860.075606303 1 8.572814963489e+02 -3.650567274333e+03 1.127770219506e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 3.51D+01 9.58D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.72D+00 1.77D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.07D-02 1.67D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.06D-04 9.10D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.93D-07 3.53D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.31D-10 1.23D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.08D-13 3.58D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.61D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.149 0.153 93.711 -1.136 -0.403 91.393 91.111 0.811 87.248 -1.262 -0.686 86.224 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4025.100S Tue Apr 25 08:12:54 2023 -24.64613 -24.64377 -24.63898 -19.17258 -19.13656 -19.13466 -19.13410 -19.13240 -19.12588 -19.12130 -6.85552 -1.19757 -1.15533 -1.15159 -1.07730 -1.03186 -1.02596 -1.02082 -1.01351 -1.00960 -1.00356 -0.57998 -0.57283 -0.57193 -0.54885 -0.54233 -0.54151 -0.53791 -0.53324 -0.52367 -0.49892 -0.49370 -0.44276 -0.43807 -0.42689 -0.41993 -0.41450 -0.40589 -0.40482 -0.40142 -0.38997 -0.38693 -0.38244 -0.36933 -0.36159 -0.33950 -0.33744 -0.33213 -0.32957 -0.32629 -0.32119 -0.00541 0.01943 0.02605 0.03109 0.06187 0.06379 0.07304 0.09016 0.10618 0.11179 0.12549 0.12889 0.13736 0.14029 0.14297 0.14731 0.15364 0.16295 0.17118 0.17551 0.18374 0.18756 0.19237 0.20112 0.20568 0.20960 0.21736 0.22677 0.23012 0.23891 0.24281 0.25174 0.25317 0.26243 0.26543 0.27107 0.27473 0.28171 0.28565 0.29151 0.30100 0.30315 0.30587 0.31071 0.31245 0.32204 0.32374 0.33485 0.34025 0.35155 0.37439 0.37472 0.39077 0.39757 0.42086 0.43097 0.45758 0.47685 0.48361 0.49324 0.50257 0.51102 0.52222 0.52617 0.54122 0.54935 0.55309 0.55769 0.57510 0.58565 0.60037 0.60675 0.61282 0.62569 0.62908 0.65790 0.66947 0.69288 0.70606 0.77827 0.93282 0.94618 0.96607 0.97130 0.97544 0.98462 0.98987 1.00055 1.00891 1.01827 1.03177 1.04281 1.06017 1.07341 1.07975 1.09082 1.09866 1.10447 1.11956 1.12661 1.13616 1.14475 1.17869 1.19815 1.21638 1.25501 1.26034 1.26568 1.27946 1.30240 1.30724 1.32934 1.33926 1.34828 1.35691 1.36104 1.36775 1.37026 1.39033 1.40005 1.41184 1.41441 1.41952 1.43893 1.44672 1.44876 1.47548 1.49149 1.50875 1.51894 1.52376 1.54911 1.55617 1.58061 1.59263 1.61101 1.61550 1.63619 1.65658 1.66828 1.69461 1.70310 1.73282 1.75251 1.77862 1.79147 1.82823 1.86269 1.87933 1.99088 2.00491 2.01356 2.01998 2.04070 2.04537 2.06221 2.07907 2.14741 2.20675 2.23033 2.24792 2.26364 2.28863 2.31607 2.35520 2.37218 2.40171 2.42328 2.45887 2.48555 2.57991 2.60910 2.62182 2.62931 2.66551 2.69497 2.72145 2.74083 2.74661 2.76866 2.79534 2.82603 2.85375 2.87640 3.07212 3.09286 3.10335 3.11604 3.12763 3.13866 3.14668 3.15000 3.15484 3.16632 3.17132 3.20488 3.22169 3.27794 3.29283 3.29747 3.31050 3.31337 3.33200 3.35450 3.50403 3.53011 3.67396 3.69711 3.71166 3.72424 3.73931 3.78666 3.80285 3.80860 3.82279 3.83955 3.84645 3.85746 3.87023 3.87590 3.89576 3.91431 3.91752 3.92262 3.93790 3.95180 3.95875 3.96705 4.09323 4.22138 4.23136 4.36043 4.65295 4.66415 4.96169 4.98958 5.00447 5.03516 5.04208 5.05259 5.13690 5.28840 5.36599 5.38790 5.40072 5.45491 5.47384 5.55070 5.63303 5.64914 5.65422 5.66927 5.71384 5.75234 5.76092 6.30555 6.31830 6.36545 6.40878 6.41618 6.45872 6.51546 6.62463 6.66234 14.54746 49.85831 49.88307 49.91271 49.92443 49.93525 49.94121 49.96050 66.83666 66.84558 66.85714 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 -0.741139 0.525082 0.506955 0.333981 -0.767372 0.431450 -0.818856 0.547806 0.346960 0.335543 -0.750575 0.419628 -0.648200 0.293505 0.360746 -0.681148 0.408416 0.309947 -0.663318 0.313101 0.324416 0.988258 -0.486268 -0.440068 -0.448850 -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 0.838704 0.011039 -0.483313 0.003035 0.006051 0.037215 -0.025802 0.988258 -0.486268 -0.440068 -0.448850 -0.00000 2.98312478e+00 1.08315265e+00 1.51533483e+00 9.61493692e+01 1.52511495e-01 9.37107583e+01 -1.13557708e+00 -4.02780096e-01 9.13930203e+01 -8.2531 -5.1243 -0.0013 -0.0011 -0.0004 11.6815 33.8836 39.7195 48.6837 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 33.8674 39.0178 48.5527 51.1373 62.0034 65.2811 71.7404 78.9327 115.2251 143.8440 159.3932 192.1328 201.8360 231.3988 241.3556 248.3602 275.7666 285.0511 297.5739 310.5298 337.6783 347.0807 358.3245 365.2090 381.8583 407.3972 424.4184 465.9830 484.6734 502.3775 505.4328 512.4576 536.1463 588.7493 607.5863 658.5392 740.0179 745.0679 797.5363 829.2165 858.6254 884.9931 917.8316 969.6478 1017.3277 1024.7510 1139.4166 1337.6568 1594.9400 1611.5082 1632.6708 1636.4562 1653.9061 1708.3469 1750.4378 2533.3738 2584.3210 2777.6639 3247.1075 3320.7704 3373.4761 3507.1892 3641.5579 3696.5145 3817.8966 3818.6623 3826.3379 3827.0061 3828.1217 8.9807 5.6847 6.6507 7.5066 7.1837 7.1766 6.4560 4.8151 6.4957 6.7831 5.9410 3.6286 4.8104 5.6307 4.9168 4.3771 1.1452 1.4432 4.2599 5.0887 3.4346 1.6647 1.4406 1.3831 1.1590 1.6278 1.0635 1.1191 2.9836 2.5503 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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 -860.0756063 1.01E-9 1.477E-5 0.185186 0.2057549 -859.8698514 -859.8689072 -859.9398373 2.7555457,-0.2786268,-2.4769189,-4.9499153,-4.7064095,5.6085076 C01 [X(B1F3H14O7)] 2.6599264 1.9690808 -1.18996 -1.4462259 -0.0995077 -0.0863419 -0.1095304 -0.9185483 0.2332546 -0.0739974 0.2510688 -1.3072827 1.0356293 -0.4635938 0.4878435 -0.4568798 0.6731829 -0.287103 0.4912227 -0.2824883 0.7128363 0.4721606 0.0648269 -0.3896797 0.0635403 0.438013 -0.1918195 -0.4010105 -0.1953068 1.4838703 0.3240373 -0.0215716 0.0287407 0.0181884 0.3916484 -0.013474 0.0617923 -0.0003419 0.4119968 -1.0378939 -0.0291708 -0.0904404 -0.063668 -1.142004 0.037117 -0.1378359 0.0226379 -0.9279139 0.8340754 0.2879533 0.2582715 0.2745807 0.5702289 0.1008351 0.2275127 0.0953526 0.4481021 -1.0936431 -0.2521814 0.0363485 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-0.000020949 -0.000011363 -0.000002828 0.000016361 0.000014955 -0.000004815 -0.000035578 -0.000031812 0.000010666 0.000007026 -0.000023202 0.000000242 0.000013532 0.000017389 0.000004716 0.000004600 -0.000006667 -0.000004116 -0.000004397 -0.000015430 -0.000000427 0.000000512 -0.000007655 0.000013987 -0.000021894 -0.000008558 -0.000006229 0.000007134 -0.000004243 -0.000024666 0.000010551 -0.000025626 0.000006602 -0.000005601 0.000021826 0.000000380 0.000009359 0.000007581 0.000002216 0.000014067 -0.000004428 -0.000009150 -0.000020815 0.000004420 -0.000007951 -0.000001188 0.000014426 0.000003573 -0.000026250 0.000041952 -0.000007768 0.000009941 -0.000016218 0.000001984 -0.000005677 0.000003297 0.000002705 0.000002067 0.000014099 -0.000000137 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:.1786,1.9131,1.4594;.9032,1.4039,1.9797;.5184,2.0486,.5014;2.8207,1.0027,2.6782;2.2443,-.136,-1.5487;1.5678,-.6301,-2.0706;-1.9041,.4251,1.3464;-.6567,1.3223,1.4145;3.0541,-.1434,-2.0741;-2.6844,.9901,1.2869;1.9605,.5638,2.7012;2.0299,-.2027,2.0745;1.8699,-1.4317,.8886;.9049,-1.5355,.8388;2.1044,-.9965,.0422;1.0664,2.2444,-.9226;1.512,1.4061,-1.1944;.3231,2.3477,-1.5314;.1387,-1.4044,-2.7292;.1721,-2.3502,-2.5375;-.5225,-1.0448,-2.1109;-1.9036,-.5964,.3205;-.946,-1.5883,.6748;-3.1688,-1.2004,.1734;-1.5176,-.0602,-.955; 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 scrf=(smd,Solvent=Water) 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:.1786,1.9131,1.4594;.9032,1.4039,1.9796;.5184,2.0486,.5014;2.8207,1.0027,2.6782;2.2443,-.136,-1.5487;1.5678,-.6301,-2.0706;-1.9041,.4251,1.3464;-.6567,1.3223,1.4145;3.0541,-.1434,-2.0741;-2.6844,.9901,1.2869;1.9605,.5638,2.7012;2.0299,-.2027,2.0745;1.8699,-1.4317,.8886;.9049,-1.5355,.8388;2.1044,-.9965,.0422;1.0664,2.2444,-.9226;1.512,1.4061,-1.1944;.3231,2.3477,-1.5314;.1387,-1.4044,-2.7292;.1721,-2.3502,-2.5375;-.5225,-1.0448,-2.1109;-1.9036,-.5964,.3205;-.946,-1.5883,.6748;-3.1688,-1.2004,.1734;-1.5176,-.0602,-.955; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF37 water 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 51 805.4541276284 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) -0.0252826887 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027103 0.000000 1.025404 1.657969 0.000000 3.048760 2.079859 3.336611 0.000000 4.184977 4.076625 3.457512 4.415353 0.000000 4.567077 4.580756 3.859059 5.175623 0.987059 0.000000 2.562085 3.039680 3.036106 4.942750 5.089707 4.984253 0.000000 1.024104 1.661103 1.655917 3.713668 4.395747 4.572284 1.538000 0.000000 4.998348 4.842934 4.227146 4.894176 0.965420 1.564061 6.050380 5.299911 0.000000 3.013011 3.677186 3.463370 5.678191 5.796586 5.654957 0.965239 2.058666 6.746263 0.000000 2.556930 1.531141 3.020530 0.966032 4.316451 4.934544 4.097494 3.013398 4.949785 4.874098 0.000000 2.877892 1.964625 3.134958 1.562994 3.630140 4.192629 4.049735 3.158949 4.273656 4.926220 0.992508 0.000000 3.791289 3.188367 3.753600 3.167529 2.785590 3.080707 4.230856 3.774206 3.440986 5.173532 2.697348 1.715342 0.000000 3.578473 3.153059 3.620704 3.673733 3.074509 3.118267 3.462980 3.307122 3.878466 4.411683 2.998294 2.137493 0.971799 0.000000 3.766028 3.310408 3.464037 3.385051 1.814083 2.210451 4.448611 3.857960 2.471578 5.331880 3.086361 2.183122 0.980243 1.537514 0.000000 2.563575 3.025943 1.538392 4.193496 2.728680 3.135625 4.157153 3.046566 3.313405 4.530283 4.093450 3.987453 4.176157 4.173327 3.537241 0.000000 3.012932 3.231957 2.067905 4.107645 1.743486 2.217421 4.368957 3.393657 2.356457 4.892830 4.010844 3.680035 3.538434 3.627091 2.766370 0.987539 0.000000 3.025691 3.681717 2.064023 5.076225 3.140089 3.272237 4.115678 3.269589 3.736128 4.339489 4.876369 4.735076 4.746962 4.586542 4.102870 0.966316 1.553621 0.000000 5.343366 5.535747 4.743915 6.498277 2.726886 1.753666 4.912330 5.023734 3.243263 5.461969 6.056592 5.300627 4.010821 3.651754 3.422171 4.175875 3.484278 3.942977 0.000000 5.843861 5.918839 5.357701 6.742484 3.189748 2.263724 5.205550 5.458241 3.659347 5.826112 6.255716 5.416093 3.932511 3.549707 3.495909 4.951560 4.208195 4.806827 0.965633 0.000000 4.689043 4.976055 4.180531 6.189094 2.966023 2.131389 4.002750 4.248431 3.688684 4.512131 5.648817 4.974094 3.856239 3.313497 3.396932 3.841251 3.314501 3.543999 0.974154 1.539061 0.000000 3.454004 3.825181 3.590965 5.516783 4.572832 4.215291 1.447756 2.536326 5.524377 2.015133 4.684523 4.324782 3.906345 3.006369 4.037552 4.293789 4.239293 4.129920 3.758322 3.943683 2.831975 0.000000 3.760366 3.751784 3.924554 4.991563 4.151013 3.843689 2.328743 3.017055 5.064141 3.169431 4.145584 3.568658 2.828347 1.858949 3.171064 4.614260 4.301446 4.687299 3.577389 3.485587 2.869599 1.423482 0.000000 4.748890 5.159973 4.925293 6.855742 5.779256 5.272136 2.370118 3.770193 6.700257 2.504532 5.984224 5.624538 5.094417 4.141267 5.278785 5.568156 5.529417 5.262030 4.405327 4.453424 3.499283 1.409623 2.311385 0.000000 3.549680 4.076287 3.273183 5.757706 3.809242 3.330009 2.383544 2.875230 4.707497 2.736893 5.084738 4.667255 4.093333 3.356064 3.871766 3.462579 3.374337 3.085268 2.774590 3.256332 1.815397 1.436479 2.306091 2.302081 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:1.05,-1.8561,1.1472;1.624,-1.9745,.3037;1.2848,-.9474,1.5603;3.3703,-1.9916,-.8259;1.8876,2.0829,.0083;1.0213,2.5533,-.0423;-1.4067,-1.7745,.4247;.0668,-1.8258,.8625;2.5703,2.7655,.0011;-1.9525,-2.107,1.1481;2.4238,-2.0803,-.9976;2.1477,-1.2357,-1.4398;1.4278,.2146,-2.0061;.4866,.0526,-1.8268;1.68,.8947,-1.3466;1.672,.4162,2.1581;1.7698,1.0575,1.4135;.9326,.7471,2.6849;-.6589,3.0533,-.0892;-.9199,3.2068,-1.0062;-1.0724,2.205,.1522;-1.8859,-.499,-.0646;-1.279,-.2454,-1.327;-3.2881,-.4794,-.2084;-1.5158,.5743,.8155; 0.7118123 0.5670184 0.4577085 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= 1.23D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075606303502 -860.075606304 1 8.572814941240e+02 -3.650567275629e+03 1.127770223028e+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. PT65.200S Tue Apr 25 08:13:02 2023 -24.64613 -24.64377 -24.63898 -19.17258 -19.13656 -19.13466 -19.13410 -19.13240 -19.12588 -19.12130 -6.85552 -1.19757 -1.15533 -1.15159 -1.07730 -1.03186 -1.02596 -1.02082 -1.01351 -1.00960 -1.00356 -0.57998 -0.57283 -0.57193 -0.54885 -0.54233 -0.54151 -0.53791 -0.53324 -0.52367 -0.49892 -0.49370 -0.44276 -0.43807 -0.42689 -0.41993 -0.41450 -0.40589 -0.40482 -0.40142 -0.38997 -0.38693 -0.38244 -0.36933 -0.36159 -0.33950 -0.33744 -0.33213 -0.32957 -0.32629 -0.32119 -0.00541 0.01943 0.02605 0.03109 0.06187 0.06379 0.07304 0.09016 0.10618 0.11179 0.12549 0.12889 0.13736 0.14029 0.14297 0.14731 0.15364 0.16295 0.17118 0.17551 0.18374 0.18756 0.19237 0.20112 0.20568 0.20960 0.21736 0.22677 0.23012 0.23891 0.24281 0.25174 0.25317 0.26243 0.26543 0.27107 0.27473 0.28171 0.28565 0.29151 0.30100 0.30315 0.30587 0.31071 0.31245 0.32204 0.32374 0.33485 0.34025 0.35155 0.37439 0.37472 0.39077 0.39757 0.42086 0.43097 0.45758 0.47685 0.48361 0.49324 0.50257 0.51102 0.52222 0.52617 0.54122 0.54935 0.55309 0.55769 0.57510 0.58565 0.60037 0.60675 0.61282 0.62569 0.62908 0.65790 0.66947 0.69288 0.70606 0.77827 0.93282 0.94618 0.96607 0.97130 0.97544 0.98462 0.98987 1.00055 1.00891 1.01827 1.03177 1.04281 1.06017 1.07341 1.07975 1.09082 1.09866 1.10447 1.11956 1.12661 1.13616 1.14475 1.17869 1.19815 1.21638 1.25501 1.26034 1.26568 1.27946 1.30240 1.30724 1.32934 1.33926 1.34828 1.35691 1.36104 1.36775 1.37026 1.39033 1.40005 1.41184 1.41441 1.41952 1.43893 1.44672 1.44876 1.47548 1.49149 1.50875 1.51894 1.52376 1.54911 1.55617 1.58061 1.59263 1.61101 1.61550 1.63619 1.65658 1.66828 1.69461 1.70310 1.73282 1.75251 1.77862 1.79147 1.82823 1.86269 1.87933 1.99088 2.00491 2.01356 2.01998 2.04070 2.04537 2.06221 2.07907 2.14741 2.20675 2.23033 2.24792 2.26364 2.28863 2.31607 2.35520 2.37218 2.40171 2.42328 2.45887 2.48555 2.57991 2.60910 2.62182 2.62931 2.66551 2.69497 2.72145 2.74083 2.74661 2.76866 2.79534 2.82603 2.85375 2.87640 3.07212 3.09286 3.10335 3.11604 3.12763 3.13866 3.14668 3.15000 3.15484 3.16632 3.17132 3.20488 3.22169 3.27794 3.29283 3.29747 3.31050 3.31337 3.33200 3.35450 3.50403 3.53011 3.67396 3.69711 3.71166 3.72424 3.73931 3.78666 3.80285 3.80860 3.82279 3.83955 3.84645 3.85746 3.87023 3.87590 3.89576 3.91431 3.91752 3.92262 3.93790 3.95180 3.95875 3.96705 4.09323 4.22138 4.23136 4.36043 4.65295 4.66415 4.96169 4.98958 5.00447 5.03516 5.04208 5.05259 5.13690 5.28840 5.36599 5.38790 5.40072 5.45491 5.47384 5.55070 5.63303 5.64914 5.65422 5.66927 5.71384 5.75234 5.76092 6.30555 6.31830 6.36545 6.40878 6.41618 6.45872 6.51546 6.62463 6.66234 14.54746 49.85831 49.88307 49.91271 49.92443 49.93525 49.94121 49.96050 66.83666 66.84558 66.85714 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 -0.741139 0.525082 0.506955 0.333981 -0.767372 0.431450 -0.818856 0.547806 0.346960 0.335543 -0.750575 0.419628 -0.648200 0.293505 0.360746 -0.681148 0.408416 0.309947 -0.663318 0.313101 0.324416 0.988258 -0.486268 -0.440068 -0.448850 -0.00000 7.5823 2.7531 3.8516 8.9390 -70.8414 -62.8181 -73.0274 5.3521 -3.2642 -9.2518 -1.9457 6.0775 -4.1318 5.3521 -3.2642 -9.2518 105.4480 31.3182 33.6775 17.0004 5.2253 0.2295 -27.0377 10.0219 -5.4289 16.2853 -1343.3149 -1115.2587 -625.7937 -30.7777 -72.8251 120.1506 -100.4743 7.6957 4.6623 -308.1020 -379.1110 -265.7507 -26.5955 12.4136 11.5246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF37water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0756063 RMSD=8.938e-10 Dipole=2.6599265,1.9690809,-1.1899601 Quadrupole=2.7555459,-0.2786262,-2.4769197,-4.9499155,-4.7064085,5.6085073 PG=C01 [X(B1F3H14O7)] 0 0.1785964606 1.9130785715 1.4593727697 0 0.9031699971 1.4039172391 1.9796502681 0 0.518358316 2.0486451662 0.5014389633 0 2.8206921744 1.0027480962 2.6782104899 0 2.2442950546 -0.1359970469 -1.5486520777 0 1.5677510917 -0.6301413785 -2.070567124 0 -1.9040724086 0.4251250463 1.3463959874 0 -0.6567015256 1.3222718512 1.4144979627 0 3.054135838 -0.1433828778 -2.0741408326 0 -2.684388499 0.9901493089 1.2868873055 0 1.9604654415 0.5637739919 2.7012316302 0 2.0298802019 -0.2027160355 2.0745359452 0 1.8698808094 -1.4317237876 0.8886452181 0 0.9049258599 -1.5355195267 0.8388219118 0 2.1044407906 -0.9965157265 0.0422105437 0 1.0663857324 2.2444076336 -0.9226367215 0 1.5120134125 1.406092529 -1.1944401296 0 0.3231212926 2.3477405161 -1.531444208 0 0.1387449872 -1.4043723953 -2.7292414864 0 0.172108413 -2.3501935202 -2.5375230103 0 -0.5225333356 -1.0447574775 -2.1108862399 0 -1.9035893626 -0.5964393738 0.3205288416 0 -0.9460147095 -1.588345561 0.6747507105 0 -3.1687740046 -1.2003534577 0.173447437 0 -1.5176391614 -0.0602017878 -0.954996382 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 scrf=(smd,Solvent=Water) 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:.1786,1.9131,1.4594;.9032,1.4039,1.9796;.5184,2.0486,.5014;2.8207,1.0027,2.6782;2.2443,-.136,-1.5487;1.5678,-.6301,-2.0706;-1.9041,.4251,1.3464;-.6567,1.3223,1.4145;3.0541,-.1434,-2.0741;-2.6844,.9901,1.2869;1.9605,.5638,2.7012;2.0299,-.2027,2.0745;1.8699,-1.4317,.8886;.9049,-1.5355,.8388;2.1044,-.9965,.0422;1.0664,2.2444,-.9226;1.512,1.4061,-1.1944;.3231,2.3477,-1.5314;.1387,-1.4044,-2.7292;.1721,-2.3502,-2.5375;-.5225,-1.0448,-2.1109;-1.9036,-.5964,.3205;-.946,-1.5883,.6748;-3.1688,-1.2004,.1734;-1.5176,-.0602,-.955; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF37 water 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 51 805.4541276284 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) -0.0252826887 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027103 0.000000 1.025404 1.657969 0.000000 3.048760 2.079859 3.336611 0.000000 4.184977 4.076625 3.457512 4.415353 0.000000 4.567077 4.580756 3.859059 5.175623 0.987059 0.000000 2.562085 3.039680 3.036106 4.942750 5.089707 4.984253 0.000000 1.024104 1.661103 1.655917 3.713668 4.395747 4.572284 1.538000 0.000000 4.998348 4.842934 4.227146 4.894176 0.965420 1.564061 6.050380 5.299911 0.000000 3.013011 3.677186 3.463370 5.678191 5.796586 5.654957 0.965239 2.058666 6.746263 0.000000 2.556930 1.531141 3.020530 0.966032 4.316451 4.934544 4.097494 3.013398 4.949785 4.874098 0.000000 2.877892 1.964625 3.134958 1.562994 3.630140 4.192629 4.049735 3.158949 4.273656 4.926220 0.992508 0.000000 3.791289 3.188367 3.753600 3.167529 2.785590 3.080707 4.230856 3.774206 3.440986 5.173532 2.697348 1.715342 0.000000 3.578473 3.153059 3.620704 3.673733 3.074509 3.118267 3.462980 3.307122 3.878466 4.411683 2.998294 2.137493 0.971799 0.000000 3.766028 3.310408 3.464037 3.385051 1.814083 2.210451 4.448611 3.857960 2.471578 5.331880 3.086361 2.183122 0.980243 1.537514 0.000000 2.563575 3.025943 1.538392 4.193496 2.728680 3.135625 4.157153 3.046566 3.313405 4.530283 4.093450 3.987453 4.176157 4.173327 3.537241 0.000000 3.012932 3.231957 2.067905 4.107645 1.743486 2.217421 4.368957 3.393657 2.356457 4.892830 4.010844 3.680035 3.538434 3.627091 2.766370 0.987539 0.000000 3.025691 3.681717 2.064023 5.076225 3.140089 3.272237 4.115678 3.269589 3.736128 4.339489 4.876369 4.735076 4.746962 4.586542 4.102870 0.966316 1.553621 0.000000 5.343366 5.535747 4.743915 6.498277 2.726886 1.753666 4.912330 5.023734 3.243263 5.461969 6.056592 5.300627 4.010821 3.651754 3.422171 4.175875 3.484278 3.942977 0.000000 5.843861 5.918839 5.357701 6.742484 3.189748 2.263724 5.205550 5.458241 3.659347 5.826112 6.255716 5.416093 3.932511 3.549707 3.495909 4.951560 4.208195 4.806827 0.965633 0.000000 4.689043 4.976055 4.180531 6.189094 2.966023 2.131389 4.002750 4.248431 3.688684 4.512131 5.648817 4.974094 3.856239 3.313497 3.396932 3.841251 3.314501 3.543999 0.974154 1.539061 0.000000 3.454004 3.825181 3.590965 5.516783 4.572832 4.215291 1.447756 2.536326 5.524377 2.015133 4.684523 4.324782 3.906345 3.006369 4.037552 4.293789 4.239293 4.129920 3.758322 3.943683 2.831975 0.000000 3.760366 3.751784 3.924554 4.991563 4.151013 3.843689 2.328743 3.017055 5.064141 3.169431 4.145584 3.568658 2.828347 1.858949 3.171064 4.614260 4.301446 4.687299 3.577389 3.485587 2.869599 1.423482 0.000000 4.748890 5.159973 4.925293 6.855742 5.779256 5.272136 2.370118 3.770193 6.700257 2.504532 5.984224 5.624538 5.094417 4.141267 5.278785 5.568156 5.529417 5.262030 4.405327 4.453424 3.499283 1.409623 2.311385 0.000000 3.549680 4.076287 3.273183 5.757706 3.809242 3.330009 2.383544 2.875230 4.707497 2.736893 5.084738 4.667255 4.093333 3.356064 3.871766 3.462579 3.374337 3.085268 2.774590 3.256332 1.815397 1.436479 2.306091 2.302081 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:1.05,-1.8561,1.1472;1.624,-1.9745,.3037;1.2848,-.9474,1.5603;3.3703,-1.9916,-.8259;1.8876,2.0829,.0083;1.0213,2.5533,-.0423;-1.4067,-1.7745,.4247;.0668,-1.8258,.8625;2.5703,2.7655,.0011;-1.9525,-2.107,1.1481;2.4238,-2.0803,-.9976;2.1477,-1.2357,-1.4398;1.4278,.2146,-2.0061;.4866,.0526,-1.8268;1.68,.8947,-1.3466;1.672,.4162,2.1581;1.7698,1.0575,1.4135;.9326,.7471,2.6849;-.6589,3.0533,-.0892;-.9199,3.2068,-1.0062;-1.0724,2.205,.1522;-1.8859,-.499,-.0646;-1.279,-.2454,-1.327;-3.2881,-.4794,-.2084;-1.5158,.5743,.8155; 0.7118123 0.5670184 0.4577085 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= 1.23D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075606303501 -860.075606304 1 8.572814941240e+02 -3.650567275629e+03 1.127770223028e+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 7.7958 159.04 0.0227 0.000 51 52 0.67532 51 53 0.12217 51 55 -0.10714 -859.789115509 2 Singlet-A 7.8510 157.92 0.0291 0.000 50 52 0.67045 50 53 -0.17140 3 Singlet-A 7.9299 156.35 0.0684 0.000 48 52 -0.14330 49 52 0.64192 49 53 0.17451 4 Singlet-A 8.0512 153.99 0.0314 0.000 48 52 0.64445 48 53 0.16318 49 52 0.14436 5 Singlet-A 8.1992 151.21 0.0754 0.000 47 52 0.66666 47 54 0.11952 6 Singlet-A 8.3260 148.91 0.0827 0.000 46 52 0.64744 46 54 0.14558 7 Singlet-A 8.5931 144.28 0.0040 0.000 49 53 -0.10529 50 52 0.17887 50 53 0.64320 8 Singlet-A 8.6665 143.06 0.0072 0.000 51 52 -0.15053 51 53 0.66702 9 Singlet-A 8.7632 141.48 0.0147 0.000 45 52 0.11781 51 53 -0.14453 51 54 0.56198 51 55 -0.32587 10 Singlet-A 8.8025 140.85 0.0271 0.000 45 52 0.18836 48 53 -0.10576 48 54 0.12381 49 52 -0.21153 49 53 0.54232 49 54 -0.23998 11 Singlet-A 8.8329 140.37 0.0325 0.000 45 52 0.63862 45 53 -0.14187 49 53 -0.15422 51 54 -0.11621 12 Singlet-A 8.8750 139.70 0.0029 0.000 48 53 0.14817 50 54 0.63576 50 55 -0.10312 13 Singlet-A 8.8958 139.37 0.0116 0.000 48 53 0.18035 49 54 0.12022 50 54 -0.15903 51 54 0.31772 51 55 0.53460 14 Singlet-A 8.9110 139.14 0.0093 0.000 48 52 -0.15528 48 53 0.50809 49 53 0.19093 49 54 0.17661 50 54 -0.11962 51 54 -0.14859 51 55 -0.23153 15 Singlet-A 8.9740 138.16 0.0007 0.000 50 54 0.12893 50 55 0.66161 16 Singlet-A 9.0019 137.73 0.0120 0.000 44 52 0.13150 48 53 -0.27074 49 53 0.20419 49 54 0.57124 17 Singlet-A 9.0363 137.21 0.0049 0.000 44 52 0.65390 47 53 -0.10156 48 53 0.12378 18 Singlet-A 9.0543 136.93 0.0137 0.000 46 52 0.10529 46 54 -0.13427 46 55 0.13931 47 53 -0.15453 48 54 0.55795 49 53 -0.11180 49 55 -0.13769 50 55 0.12573 19 Singlet-A 9.0927 136.36 0.0043 0.000 44 52 0.12549 47 52 -0.11056 47 53 0.64149 48 54 0.13923 20 Singlet-A 9.1495 135.51 0.0195 0.000 46 52 -0.12517 46 53 0.38505 46 54 0.31901 46 55 -0.13259 47 55 -0.12964 48 54 0.27644 48 55 0.21191 49 55 0.11835 PT2983.300S Tue Apr 25 08:19:18 2023 -24.64613 -24.64377 -24.63898 -19.17258 -19.13656 -19.13466 -19.13410 -19.13240 -19.12588 -19.12130 -6.85552 -1.19757 -1.15533 -1.15159 -1.07730 -1.03186 -1.02596 -1.02082 -1.01351 -1.00960 -1.00356 -0.57998 -0.57283 -0.57193 -0.54885 -0.54233 -0.54151 -0.53791 -0.53324 -0.52367 -0.49892 -0.49370 -0.44276 -0.43807 -0.42689 -0.41993 -0.41450 -0.40589 -0.40482 -0.40142 -0.38997 -0.38693 -0.38244 -0.36933 -0.36159 -0.33950 -0.33744 -0.33213 -0.32957 -0.32629 -0.32119 -0.00541 0.01943 0.02605 0.03109 0.06187 0.06379 0.07304 0.09016 0.10618 0.11179 0.12549 0.12889 0.13736 0.14029 0.14297 0.14731 0.15364 0.16295 0.17118 0.17551 0.18374 0.18756 0.19237 0.20112 0.20568 0.20960 0.21736 0.22677 0.23012 0.23891 0.24281 0.25174 0.25317 0.26243 0.26543 0.27107 0.27473 0.28171 0.28565 0.29151 0.30100 0.30315 0.30587 0.31071 0.31245 0.32204 0.32374 0.33485 0.34025 0.35155 0.37439 0.37472 0.39077 0.39757 0.42086 0.43097 0.45758 0.47685 0.48361 0.49324 0.50257 0.51102 0.52222 0.52617 0.54122 0.54935 0.55309 0.55769 0.57510 0.58565 0.60037 0.60675 0.61282 0.62569 0.62908 0.65790 0.66947 0.69288 0.70606 0.77827 0.93282 0.94618 0.96607 0.97130 0.97544 0.98462 0.98987 1.00055 1.00891 1.01827 1.03177 1.04281 1.06017 1.07341 1.07975 1.09082 1.09866 1.10447 1.11956 1.12661 1.13616 1.14475 1.17869 1.19815 1.21638 1.25501 1.26034 1.26568 1.27946 1.30240 1.30724 1.32934 1.33926 1.34828 1.35691 1.36104 1.36775 1.37026 1.39033 1.40005 1.41184 1.41441 1.41952 1.43893 1.44672 1.44876 1.47548 1.49149 1.50875 1.51894 1.52376 1.54911 1.55617 1.58061 1.59263 1.61101 1.61550 1.63619 1.65658 1.66828 1.69461 1.70310 1.73282 1.75251 1.77862 1.79147 1.82823 1.86269 1.87933 1.99088 2.00491 2.01356 2.01998 2.04070 2.04537 2.06221 2.07907 2.14741 2.20675 2.23033 2.24792 2.26364 2.28863 2.31607 2.35520 2.37218 2.40171 2.42328 2.45887 2.48555 2.57991 2.60910 2.62182 2.62931 2.66551 2.69497 2.72145 2.74083 2.74661 2.76866 2.79534 2.82603 2.85375 2.87640 3.07212 3.09286 3.10335 3.11604 3.12763 3.13866 3.14668 3.15000 3.15484 3.16632 3.17132 3.20488 3.22169 3.27794 3.29283 3.29747 3.31050 3.31337 3.33200 3.35450 3.50403 3.53011 3.67396 3.69711 3.71166 3.72424 3.73931 3.78666 3.80285 3.80860 3.82279 3.83955 3.84645 3.85746 3.87023 3.87590 3.89576 3.91431 3.91752 3.92262 3.93790 3.95180 3.95875 3.96705 4.09323 4.22138 4.23136 4.36043 4.65295 4.66415 4.96169 4.98958 5.00447 5.03516 5.04208 5.05259 5.13690 5.28840 5.36599 5.38790 5.40072 5.45491 5.47384 5.55070 5.63303 5.64914 5.65422 5.66927 5.71384 5.75234 5.76092 6.30555 6.31830 6.36545 6.40878 6.41618 6.45872 6.51546 6.62463 6.66234 14.54746 49.85831 49.88307 49.91271 49.92443 49.93525 49.94121 49.96050 66.83666 66.84558 66.85714 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 -0.741139 0.525082 0.506955 0.333981 -0.767372 0.431450 -0.818856 0.547806 0.346960 0.335543 -0.750575 0.419628 -0.648200 0.293505 0.360746 -0.681148 0.408416 0.309947 -0.663318 0.313101 0.324416 0.988258 -0.486268 -0.440068 -0.448850 -0.00000 7.5823 2.7531 3.8516 8.9390 -70.8414 -62.8181 -73.0274 5.3521 -3.2642 -9.2518 -1.9457 6.0775 -4.1318 5.3521 -3.2642 -9.2518 105.4480 31.3182 33.6775 17.0004 5.2253 0.2295 -27.0377 10.0219 -5.4289 16.2853 -1343.3149 -1115.2587 -625.7937 -30.7777 -72.8251 120.1506 -100.4743 7.6957 4.6623 -308.1020 -379.1110 -265.7507 -26.5955 12.4136 11.5246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0756063 RMSD=8.937e-10 PG=C01 [X(B1F3H14O7)] 0 0.1785964606 1.9130785715 1.4593727697 0 0.9031699971 1.4039172391 1.9796502681 0 0.518358316 2.0486451662 0.5014389633 0 2.8206921744 1.0027480962 2.6782104899 0 2.2442950546 -0.1359970469 -1.5486520777 0 1.5677510917 -0.6301413785 -2.070567124 0 -1.9040724086 0.4251250463 1.3463959874 0 -0.6567015256 1.3222718512 1.4144979627 0 3.054135838 -0.1433828778 -2.0741408326 0 -2.684388499 0.9901493089 1.2868873055 0 1.9604654415 0.5637739919 2.7012316302 0 2.0298802019 -0.2027160355 2.0745359452 0 1.8698808094 -1.4317237876 0.8886452181 0 0.9049258599 -1.5355195267 0.8388219118 0 2.1044407906 -0.9965157265 0.0422105437 0 1.0663857324 2.2444076336 -0.9226367215 0 1.5120134125 1.406092529 -1.1944401296 0 0.3231212926 2.3477405161 -1.531444208 0 0.1387449872 -1.4043723953 -2.7292414864 0 0.172108413 -2.3501935202 -2.5375230103 0 -0.5225333356 -1.0447574775 -2.1108862399 0 -1.9035893626 -0.5964393738 0.3205288416 0 -0.9460147095 -1.588345561 0.6747507105 0 -3.1687740046 -1.2003534577 0.173447437 0 -1.5176391614 -0.0602017878 -0.954996382 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 scrf=(smd,Solvent=Water) 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:.1786,1.9131,1.4594;.9032,1.4039,1.9796;.5184,2.0486,.5014;2.8207,1.0027,2.6782;2.2443,-.136,-1.5487;1.5678,-.6301,-2.0706;-1.9041,.4251,1.3464;-.6567,1.3223,1.4145;3.0541,-.1434,-2.0741;-2.6844,.9901,1.2869;1.9605,.5638,2.7012;2.0299,-.2027,2.0745;1.8699,-1.4317,.8886;.9049,-1.5355,.8388;2.1044,-.9965,.0422;1.0664,2.2444,-.9226;1.512,1.4061,-1.1944;.3231,2.3477,-1.5314;.1387,-1.4044,-2.7292;.1721,-2.3502,-2.5375;-.5225,-1.0448,-2.1109;-1.9036,-.5964,.3205;-.946,-1.5883,.6748;-3.1688,-1.2004,.1734;-1.5176,-.0602,-.955; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF37 water 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 51 805.4541276284 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) -0.0252826887 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027103 0.000000 1.025404 1.657969 0.000000 3.048760 2.079859 3.336611 0.000000 4.184977 4.076625 3.457512 4.415353 0.000000 4.567077 4.580756 3.859059 5.175623 0.987059 0.000000 2.562085 3.039680 3.036106 4.942750 5.089707 4.984253 0.000000 1.024104 1.661103 1.655917 3.713668 4.395747 4.572284 1.538000 0.000000 4.998348 4.842934 4.227146 4.894176 0.965420 1.564061 6.050380 5.299911 0.000000 3.013011 3.677186 3.463370 5.678191 5.796586 5.654957 0.965239 2.058666 6.746263 0.000000 2.556930 1.531141 3.020530 0.966032 4.316451 4.934544 4.097494 3.013398 4.949785 4.874098 0.000000 2.877892 1.964625 3.134958 1.562994 3.630140 4.192629 4.049735 3.158949 4.273656 4.926220 0.992508 0.000000 3.791289 3.188367 3.753600 3.167529 2.785590 3.080707 4.230856 3.774206 3.440986 5.173532 2.697348 1.715342 0.000000 3.578473 3.153059 3.620704 3.673733 3.074509 3.118267 3.462980 3.307122 3.878466 4.411683 2.998294 2.137493 0.971799 0.000000 3.766028 3.310408 3.464037 3.385051 1.814083 2.210451 4.448611 3.857960 2.471578 5.331880 3.086361 2.183122 0.980243 1.537514 0.000000 2.563575 3.025943 1.538392 4.193496 2.728680 3.135625 4.157153 3.046566 3.313405 4.530283 4.093450 3.987453 4.176157 4.173327 3.537241 0.000000 3.012932 3.231957 2.067905 4.107645 1.743486 2.217421 4.368957 3.393657 2.356457 4.892830 4.010844 3.680035 3.538434 3.627091 2.766370 0.987539 0.000000 3.025691 3.681717 2.064023 5.076225 3.140089 3.272237 4.115678 3.269589 3.736128 4.339489 4.876369 4.735076 4.746962 4.586542 4.102870 0.966316 1.553621 0.000000 5.343366 5.535747 4.743915 6.498277 2.726886 1.753666 4.912330 5.023734 3.243263 5.461969 6.056592 5.300627 4.010821 3.651754 3.422171 4.175875 3.484278 3.942977 0.000000 5.843861 5.918839 5.357701 6.742484 3.189748 2.263724 5.205550 5.458241 3.659347 5.826112 6.255716 5.416093 3.932511 3.549707 3.495909 4.951560 4.208195 4.806827 0.965633 0.000000 4.689043 4.976055 4.180531 6.189094 2.966023 2.131389 4.002750 4.248431 3.688684 4.512131 5.648817 4.974094 3.856239 3.313497 3.396932 3.841251 3.314501 3.543999 0.974154 1.539061 0.000000 3.454004 3.825181 3.590965 5.516783 4.572832 4.215291 1.447756 2.536326 5.524377 2.015133 4.684523 4.324782 3.906345 3.006369 4.037552 4.293789 4.239293 4.129920 3.758322 3.943683 2.831975 0.000000 3.760366 3.751784 3.924554 4.991563 4.151013 3.843689 2.328743 3.017055 5.064141 3.169431 4.145584 3.568658 2.828347 1.858949 3.171064 4.614260 4.301446 4.687299 3.577389 3.485587 2.869599 1.423482 0.000000 4.748890 5.159973 4.925293 6.855742 5.779256 5.272136 2.370118 3.770193 6.700257 2.504532 5.984224 5.624538 5.094417 4.141267 5.278785 5.568156 5.529417 5.262030 4.405327 4.453424 3.499283 1.409623 2.311385 0.000000 3.549680 4.076287 3.273183 5.757706 3.809242 3.330009 2.383544 2.875230 4.707497 2.736893 5.084738 4.667255 4.093333 3.356064 3.871766 3.462579 3.374337 3.085268 2.774590 3.256332 1.815397 1.436479 2.306091 2.302081 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:1.05,-1.8561,1.1472;1.624,-1.9745,.3037;1.2848,-.9474,1.5603;3.3703,-1.9916,-.8259;1.8876,2.0829,.0083;1.0213,2.5533,-.0423;-1.4067,-1.7745,.4247;.0668,-1.8258,.8625;2.5703,2.7655,.0011;-1.9525,-2.107,1.1481;2.4238,-2.0803,-.9976;2.1477,-1.2357,-1.4398;1.4278,.2146,-2.0061;.4866,.0526,-1.8268;1.68,.8947,-1.3466;1.672,.4162,2.1581;1.7698,1.0575,1.4135;.9326,.7471,2.6849;-.6589,3.0533,-.0892;-.9199,3.2068,-1.0062;-1.0724,2.205,.1522;-1.8859,-.499,-.0646;-1.279,-.2454,-1.327;-3.2881,-.4794,-.2084;-1.5158,.5743,.8155; 0.7118123 0.5670184 0.4577085 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.51D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081071190091 -860.115889343170 -0.034818153080 -860.116047113554 -0.000157770383 -860.116199840570 -0.000152727016 -860.116207800700 -0.000007960130 -860.116208648122 -0.000000847421 -860.116208665554 -0.000000017433 -860.116208673533 -0.000000007979 -860.116208673568 -0.000000000035 -860.116208674 9 8.571648405321e+02 -3.650838662991e+03 1.128117661611e+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. PT1301.500S Tue Apr 25 08:22:01 2023 -24.64426 -24.64183 -24.63707 -19.17194 -19.13631 -19.13438 -19.13373 -19.13205 -19.12402 -19.12108 -6.84530 -1.19383 -1.15240 -1.14855 -1.07618 -1.03084 -1.02484 -1.01960 -1.01193 -1.00743 -1.00242 -0.57702 -0.57121 -0.57067 -0.54758 -0.54106 -0.54024 -0.53654 -0.53132 -0.52115 -0.49602 -0.49085 -0.44189 -0.43769 -0.42607 -0.41907 -0.41346 -0.40580 -0.40447 -0.40136 -0.38917 -0.38624 -0.38223 -0.36853 -0.36054 -0.33960 -0.33765 -0.33223 -0.32963 -0.32572 -0.32134 -0.00602 0.01859 0.02537 0.03044 0.06033 0.06185 0.07092 0.08833 0.10382 0.10950 0.12251 0.12713 0.13390 0.13663 0.14172 0.14391 0.15070 0.16049 0.16812 0.17289 0.18019 0.18415 0.18853 0.19590 0.20161 0.20525 0.21165 0.22154 0.22745 0.23313 0.23499 0.24067 0.24706 0.25093 0.25568 0.26090 0.26580 0.26803 0.27795 0.28397 0.28973 0.29690 0.29950 0.30212 0.30734 0.31523 0.31563 0.32065 0.32747 0.34112 0.36206 0.36602 0.38024 0.39155 0.39999 0.41128 0.42641 0.43854 0.45044 0.45319 0.46470 0.47140 0.48423 0.48993 0.50175 0.50419 0.52017 0.53051 0.53575 0.53720 0.54733 0.55503 0.56061 0.56832 0.57739 0.58003 0.59295 0.59481 0.60933 0.62636 0.63526 0.64187 0.64720 0.65626 0.66994 0.67403 0.69284 0.69902 0.70444 0.71789 0.73085 0.73163 0.74127 0.76537 0.79127 0.79678 0.81093 0.82914 0.84263 0.84477 0.85520 0.86699 0.87323 0.88688 0.89374 0.90379 0.91872 0.92543 0.93742 0.94193 0.95117 0.95747 0.96760 0.97710 0.98613 0.99435 1.00318 1.00860 1.01191 1.02103 1.02891 1.03504 1.04814 1.05179 1.05702 1.06520 1.07608 1.08408 1.10221 1.10578 1.11842 1.12375 1.12492 1.13875 1.14494 1.15195 1.15892 1.17476 1.17999 1.19282 1.20312 1.20991 1.21369 1.22367 1.23249 1.25433 1.25566 1.26547 1.28920 1.29234 1.30639 1.31746 1.32945 1.33579 1.34195 1.34850 1.35224 1.36304 1.36680 1.37300 1.38485 1.39828 1.40619 1.41497 1.42216 1.43321 1.44935 1.45892 1.47295 1.48180 1.48859 1.50285 1.52256 1.52641 1.54002 1.54313 1.55567 1.56754 1.57358 1.58525 1.60626 1.61341 1.62224 1.64444 1.64767 1.65113 1.66638 1.68295 1.69426 1.70415 1.71240 1.74697 1.75554 1.77348 1.78140 1.80068 1.81495 1.82616 1.84129 1.87046 1.88521 1.92800 1.93265 1.94912 1.97601 2.01975 2.04280 2.04957 2.05774 2.11934 2.19181 2.21698 2.22853 2.25083 2.25958 2.28357 2.30601 2.30991 2.33604 2.36503 2.37838 2.38475 2.52395 2.57674 2.59171 2.68151 2.69099 2.70920 2.72621 2.73975 2.75173 2.77464 2.78939 2.81500 2.82968 2.84964 2.86180 2.89586 2.92548 2.93454 2.98005 3.00124 3.01688 3.03527 3.12334 3.13269 3.15665 3.17542 3.19134 3.20739 3.21480 3.23860 3.25454 3.28337 3.29063 3.30430 3.31804 3.33672 3.34403 3.36027 3.38535 3.39941 3.40790 3.41631 3.43733 3.45665 3.48318 3.48906 3.49520 3.49858 3.50555 3.51516 3.53240 3.55592 3.57725 3.58142 3.60325 3.63689 3.66488 3.74259 3.77413 3.82276 3.84937 3.85990 3.88259 3.94490 3.96139 4.01888 4.02265 4.03394 4.05621 4.07354 4.08651 4.09842 4.10716 4.12407 4.15517 4.18233 4.20000 4.21424 4.22195 4.25898 4.31466 4.32344 4.34080 4.36449 4.37779 4.38871 4.42952 4.62460 4.62876 4.63789 4.64196 4.65131 4.66124 4.67091 4.68504 4.68902 4.69123 4.71458 4.72107 4.74613 4.76621 4.78476 4.80045 4.84139 4.85085 4.87351 4.88363 4.88546 4.90070 4.91001 4.92656 4.92868 4.94689 4.97672 5.00261 5.02650 5.03812 5.04472 5.05767 5.06598 5.08847 5.10935 5.12215 5.13624 5.15882 5.16569 5.19055 5.19103 5.21366 5.23894 5.26551 5.27758 5.28772 5.29646 5.30198 5.31642 5.32408 5.33495 5.34534 5.36546 5.38118 5.38496 5.40618 5.42110 5.43339 5.44809 5.46671 5.46775 5.47176 5.48724 5.50304 5.54330 5.54769 5.55731 5.58040 5.58853 5.59187 5.59644 5.60728 5.62270 5.63119 5.65051 5.67871 5.70454 5.72195 5.73336 5.75815 5.78329 5.79763 5.83761 5.84998 5.86831 5.90207 5.93952 5.94828 5.95836 6.11712 6.39062 6.46491 6.47891 6.50153 6.52139 6.58353 6.64998 6.65462 6.65705 6.65885 6.69162 6.71120 6.73262 6.73709 6.75222 6.76914 6.80271 6.87015 6.87776 6.92463 6.93542 6.94137 6.95535 6.98232 6.99740 7.00201 7.01916 7.03526 7.04779 7.07819 7.08414 7.09989 7.13403 7.14843 7.16811 7.22091 7.33704 7.36937 7.38814 7.43440 7.44917 7.65638 8.04671 8.06833 14.37180 14.38104 14.38241 14.39175 14.39322 14.40391 14.40715 14.41700 14.42112 14.42499 14.43448 14.44014 14.44859 14.45596 14.46169 14.46623 14.47514 14.49247 14.49548 14.51273 14.54955 14.65756 14.66515 14.67018 14.67837 14.68508 14.70282 14.86483 14.86982 14.97345 15.03760 15.04918 15.05189 15.07573 15.08761 15.99688 19.34391 19.34835 19.35548 19.36371 19.38139 19.38859 19.40505 19.43299 19.44919 19.47477 19.54280 19.56323 19.56743 19.63742 19.66736 49.99689 50.02751 50.02857 50.05027 50.06027 50.08030 50.16549 66.98627 67.06281 67.07974 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 -0.933667 0.617663 0.632260 0.300122 -0.779126 0.486225 -1.044038 0.715446 0.305642 0.299816 -0.845135 0.521920 -0.806073 0.372392 0.421028 -0.770633 0.485819 0.284068 -0.720118 0.291207 0.387923 1.300471 -0.556985 -0.554864 -0.411362 -0.00000 7.7122 2.5834 3.8404 8.9945 -70.3527 -61.9121 -72.0851 5.0659 -3.1522 -8.9592 -2.2361 6.2046 -3.9684 5.0659 -3.1522 -8.9592 105.6359 30.6938 33.0455 17.6023 4.8709 0.5710 -25.5494 9.3296 -5.0993 15.8146 -1339.2356 -1099.3283 -617.9778 -29.6418 -70.2334 114.5757 -96.7903 7.8626 4.0375 -306.9496 -374.5635 -264.1731 -26.2184 11.3452 10.4353 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1162087 RMSD=6.779e-09 Dipole=2.6919638,2.004897,-1.1208451 Quadrupole=2.4136218,-0.2299604,-2.1836614,-4.8761328,-4.5735928,5.5138349 PG=C01 [X(B1F3H14O7)] 0 0.1785964606 1.9130785715 1.4593727697 0 0.9031699971 1.4039172391 1.9796502681 0 0.518358316 2.0486451662 0.5014389633 0 2.8206921744 1.0027480962 2.6782104899 0 2.2442950546 -0.1359970469 -1.5486520777 0 1.5677510917 -0.6301413785 -2.070567124 0 -1.9040724086 0.4251250463 1.3463959874 0 -0.6567015256 1.3222718512 1.4144979627 0 3.054135838 -0.1433828778 -2.0741408326 0 -2.684388499 0.9901493089 1.2868873055 0 1.9604654415 0.5637739919 2.7012316302 0 2.0298802019 -0.2027160355 2.0745359452 0 1.8698808094 -1.4317237876 0.8886452181 0 0.9049258599 -1.5355195267 0.8388219118 0 2.1044407906 -0.9965157265 0.0422105437 0 1.0663857324 2.2444076336 -0.9226367215 0 1.5120134125 1.406092529 -1.1944401296 0 0.3231212926 2.3477405161 -1.531444208 0 0.1387449872 -1.4043723953 -2.7292414864 0 0.172108413 -2.3501935202 -2.5375230103 0 -0.5225333356 -1.0447574775 -2.1108862399 0 -1.9035893626 -0.5964393738 0.3205288416 0 -0.9460147095 -1.588345561 0.6747507105 0 -3.1687740046 -1.2003534577 0.173447437 0 -1.5176391614 -0.0602017878 -0.954996382