Gaussian 16 GINC-CIBELES2-020 LAMSABHI Optimization acidity/ CONF57 water EM64L-G16RevC.01 29-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5675,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0328,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1364; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5142050/Gau-20358.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5142050/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #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 acidity/ CONF57 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 2 3 5 5 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 11 13 6 8 19 12 18 16 18 20 11 14 15 13 15 20 17 19 21 1.4365 1.4241 1.4164 1.4432 1.8717 1.9276 0.9645 1.8258 1.8397 1.9017 0.9783 0.9785 1.78 0.9859 0.9716 0.9808 1.8583 0.9706 0.9808 1.8306 0.9648 0.9795 0.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 6 6 8 12 11 11 14 7 7 13 3 8 7 7 9 9 9 14 1 1 1 1 1 1 2 3 5 5 5 5 5 5 7 10 10 10 12 12 12 13 16 18 18 18 20 20 20 3 4 5 4 5 5 11 13 6 8 19 8 19 19 18 14 15 15 13 15 15 12 17 9 19 19 14 21 21 108.0216 107.2555 111.9296 108.867 108.0867 112.5566 125.9189 122.1502 112.2307 116.7348 118.2197 114.9994 111.8838 79.0291 163.4321 104.0909 92.2941 98.4786 91.335 90.954 103.0051 161.665 103.9772 98.145 102.711 102.402 92.6095 105.2156 111.1942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 18 2 10 10 5 5 18 2 10 10 5 8 9 11 14 15 19 8 9 11 14 15 19 16 20 10 20 12 18 16 20 10 20 12 18 7 2 7 1 1 10 7 2 7 1 1 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.3327 171.9217 172.0618 167.6182 175.3005 181.0196 176.0406 181.5203 185.0422 175.0622 173.8028 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 19 1 1 6 6 8 8 18 18 12 12 11 11 14 14 11 11 15 15 7 7 19 19 7 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 18 18 18 18 12 12 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 10 10 13 16 16 16 18 18 18 18 18 18 12 12 18 18 12 12 12 12 20 20 20 20 20 20 20 20 13 13 11 11 11 13 13 13 6 8 19 6 8 19 6 8 19 14 15 12 17 17 17 7 9 7 9 7 9 13 15 9 19 7 13 7 13 9 21 9 21 14 21 14 21 3 3 48.9887 166.1912 -69.8873 -55.1281 -171.2847 66.164 -64.9962 159.1909 67.5592 176.1662 40.3534 -51.2784 55.9 -79.9128 -171.5446 76.7115 -21.4162 5.8137 -103.1968 120.858 12.3432 19.4749 -80.8222 152.1051 51.8079 -95.1654 164.5374 49.6779 -53.3555 74.6672 -30.0881 80.9415 -9.8687 -23.057 -113.8672 -65.6788 -171.9667 27.3698 -78.9181 -34.0811 77.1913 70.0512 -178.6763 -54.7912 36.4966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 656.0640053577 21 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= 286 RedAO= T EigKep= 2.73D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 1 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00230 0.00290 0.00480 0.00683 0.00845 0.01097 0.01236 0.01257 0.01312 0.01793 0.02588 0.03179 0.03502 0.03966 0.04182 0.04274 0.04598 0.05087 0.05298 0.05390 0.05586 0.05786 0.05830 0.05866 0.06070 0.06213 0.06368 0.06559 0.06934 0.07193 0.07466 0.08249 0.09048 0.09291 0.10419 0.10688 0.12650 0.14568 0.15127 0.15991 0.16000 0.18987 0.37532 0.38766 0.39921 0.43011 0.46930 0.47581 0.48557 0.49376 0.49914 0.50495 0.51673 0.52638 0.54405 0.54458 0.54526 Linear search 1 2 0.00016322 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.71460 2.69115 2.67656 2.72731 3.53697 3.64266 1.82256 3.45033 3.47644 3.59366 1.84869 1.84913 3.36363 1.86308 1.83605 1.85353 3.51163 1.83424 1.85337 3.45928 1.82317 1.85092 1.82365 1.88533 1.87196 1.95354 1.90009 1.88647 1.96448 2.19770 2.13192 1.95879 2.03741 2.06332 2.00712 1.95274 1.37932 2.85243 1.81673 1.61084 1.71878 1.59410 1.58745 1.79778 2.82159 1.81474 1.71295 1.79265 1.78725 1.61634 1.83636 1.94070 3.06984 2.99032 3.00060 3.00305 2.92549 3.05957 3.15939 3.07249 3.16813 3.22959 3.05541 3.03343 0.85501 2.90058 -1.21976 -0.96217 -2.98948 1.15478 -1.13440 2.77841 1.17913 3.07468 0.70430 -0.89498 0.97564 -1.39474 -2.99402 1.33887 -0.37378 0.10147 -1.80112 2.10937 0.21543 0.33990 -1.41061 2.65473 0.90422 -1.66095 2.87172 0.86704 -0.93123 1.30319 -0.52514 1.41270 -0.17224 -0.40242 -1.98736 -1.14631 -3.00139 0.47769 -1.37738 -0.59483 1.34724 1.22262 -3.11849 -0.95629 0.63699 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00005 -0.00007 0.00036 -0.00006 -0.00004 0.00019 0.00001 0.00002 0.00004 -0.00000 -0.00004 -0.00004 0.00017 -0.00003 -0.00000 0.00001 -0.00001 -0.00003 0.00006 0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00003 0.00011 0.00003 -0.00011 0.00001 -0.00009 -0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00007 0.00005 -0.00001 -0.00005 0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00022 -0.00011 0.00001 -0.00008 0.00027 0.00001 0.00005 0.00015 -0.00014 -0.00008 0.00016 0.00013 -0.00002 0.00005 0.00005 0.00006 0.00003 0.00006 0.00008 -0.00008 -0.00005 -0.00001 -0.00009 -0.00006 -0.00001 -0.00008 -0.00005 -0.00001 -0.00009 -0.00008 -0.00019 0.00044 0.00035 0.00040 0.00001 -0.00002 0.00011 0.00008 -0.00006 -0.00009 0.00013 0.00008 -0.00004 -0.00007 0.00012 0.00013 0.00011 0.00012 0.00017 0.00024 0.00019 0.00026 -0.00024 -0.00051 -0.00024 -0.00051 0.00009 0.00001 0.00006 -0.00001 0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00005 -0.00007 0.00036 -0.00006 -0.00004 0.00019 0.00001 0.00002 0.00004 -0.00000 -0.00004 -0.00004 0.00017 -0.00003 -0.00000 0.00001 -0.00001 -0.00003 0.00006 0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00003 0.00011 0.00003 -0.00011 0.00001 -0.00009 -0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00007 0.00005 -0.00001 -0.00005 0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00022 -0.00011 0.00001 -0.00008 0.00027 0.00001 0.00005 0.00015 -0.00014 -0.00008 0.00016 0.00013 -0.00002 0.00005 0.00005 0.00006 0.00003 0.00006 0.00008 -0.00008 -0.00005 -0.00001 -0.00009 -0.00006 -0.00001 -0.00008 -0.00005 -0.00001 -0.00009 -0.00008 -0.00019 0.00044 0.00035 0.00040 0.00001 -0.00002 0.00011 0.00008 -0.00006 -0.00009 0.00013 0.00008 -0.00004 -0.00007 0.00012 0.00013 0.00011 0.00012 0.00017 0.00024 0.00019 0.00026 -0.00024 -0.00051 -0.00024 -0.00051 0.00009 0.00001 2.71466 2.69114 2.67657 2.72735 3.53693 3.64264 1.82253 3.45038 3.47638 3.59402 1.84862 1.84909 3.36382 1.86310 1.83608 1.85357 3.51163 1.83420 1.85334 3.45945 1.82314 1.85092 1.82365 1.88533 1.87193 1.95360 1.90011 1.88644 1.96448 2.19768 2.13194 1.95882 2.03751 2.06335 2.00701 1.95275 1.37923 2.85236 1.81674 1.61085 1.71877 1.59409 1.58737 1.79782 2.82157 1.81470 1.71297 1.79264 1.78728 1.61632 1.83633 1.94048 3.06973 2.99033 3.00052 3.00331 2.92550 3.05962 3.15954 3.07235 3.16805 3.22976 3.05555 3.03341 0.85506 2.90063 -1.21971 -0.96214 -2.98942 1.15486 -1.13448 2.77835 1.17912 3.07459 0.70424 -0.89499 0.97556 -1.39480 -2.99403 1.33878 -0.37386 0.10127 -1.80069 2.10972 0.21583 0.33991 -1.41063 2.65484 0.90430 -1.66101 2.87163 0.86717 -0.93114 1.30315 -0.52520 1.41282 -0.17211 -0.40231 -1.98724 -1.14614 -3.00115 0.47788 -1.37712 -0.59506 1.34673 1.22238 -3.11900 -0.95620 0.63700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.000808 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.150501e-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 1 1 1 1 2 3 5 5 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 11 13 6 8 19 12 18 16 18 20 11 14 15 13 15 20 17 19 21 1.4365 1.4241 1.4164 1.4432 1.8717 1.9276 0.9645 1.8258 1.8397 1.9017 0.9783 0.9785 1.78 0.9859 0.9716 0.9808 1.8583 0.9706 0.9808 1.8306 0.9648 0.9795 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 1 6 6 8 12 11 11 14 7 7 13 3 8 7 7 9 9 9 14 1 1 1 1 1 1 2 3 5 5 5 5 5 5 7 10 10 10 12 12 12 13 16 18 18 18 20 20 20 3 4 5 4 5 5 11 13 6 8 19 8 19 19 18 14 15 15 13 15 15 12 17 9 19 19 14 21 21 108.0216 107.2555 111.9296 108.867 108.0867 112.5566 125.9189 122.1502 112.2307 116.7348 118.2197 114.9994 111.8838 79.0291 163.4321 104.0909 92.2941 98.4786 91.335 90.954 103.0051 161.665 103.9772 98.145 102.711 102.402 92.6095 105.2156 111.1942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 18 2 10 10 5 5 18 2 10 10 8 9 11 14 15 19 8 9 11 14 15 16 20 10 20 12 18 16 20 10 20 12 7 2 7 1 1 10 7 2 7 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.3327 171.9217 172.0618 167.6182 175.3005 181.0196 176.0406 181.5203 185.0422 175.0622 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 19 1 1 6 6 8 8 18 18 12 12 11 11 14 14 11 11 15 15 7 7 19 19 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 18 18 18 18 12 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 10 10 13 16 16 16 18 18 18 18 18 18 12 12 18 18 12 12 12 12 20 20 20 20 20 20 20 20 13 11 11 11 13 13 13 6 8 19 6 8 19 6 8 19 14 15 12 17 17 17 7 9 7 9 7 9 13 15 9 19 7 13 7 13 9 21 9 21 14 21 14 21 3 48.9887 166.1912 -69.8873 -55.1281 -171.2847 66.164 -64.9962 159.1909 67.5592 176.1662 40.3534 -51.2784 55.9 -79.9128 -171.5446 76.7115 -21.4162 5.8137 -103.1968 120.858 12.3432 19.4749 -80.8222 152.1051 51.8079 -95.1654 164.5374 49.6779 -53.3555 74.6672 -30.0881 80.9415 -9.8687 -23.057 -113.8672 -65.6788 -171.9667 27.3698 -78.9181 -34.0811 77.1913 70.0512 -178.6763 -54.7912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0210221310 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5674,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0327,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1365; 0.000000 1.436505 0.000000 1.424094 2.314601 0.000000 1.416374 2.297114 2.310558 0.000000 1.443232 2.386423 2.321017 2.378506 0.000000 2.016515 2.657866 3.178819 2.593804 0.964456 0.000000 3.604267 3.862709 3.277972 4.978375 3.099020 3.791356 0.000000 2.790602 4.042682 2.907490 3.392228 1.825835 2.398379 3.354004 0.000000 4.334821 4.055504 4.629768 5.670504 3.659727 3.872533 2.149114 4.530337 0.000000 3.816305 2.836705 3.876820 5.032864 4.200599 4.599790 3.270280 5.543417 2.962271 0.000000 2.953187 1.871682 3.207592 4.103557 3.484363 3.852797 3.303303 4.971708 3.153139 0.971598 0.000000 3.717985 3.765907 2.865288 5.009395 3.941362 4.775927 1.901684 4.348069 3.495055 2.821705 2.958047 0.000000 2.943685 3.218239 1.927611 4.152078 3.336751 4.231628 2.155123 3.730098 3.847573 3.085873 2.908431 0.970638 0.000000 4.064795 3.194413 4.279956 5.347757 4.112427 4.409169 2.985203 5.425553 2.118333 0.980848 1.539512 3.100203 3.458052 0.000000 3.641972 3.321747 3.078356 4.965056 3.951956 4.668583 2.154159 4.740115 3.109035 1.858275 2.131134 0.980763 1.527250 2.225472 0.000000 3.692399 4.976299 3.578928 4.199267 2.802626 3.335587 3.799802 0.978517 5.155737 6.329114 5.823449 4.797179 4.223967 6.197860 5.331913 0.000000 4.052309 5.204169 3.759650 4.804208 3.136792 3.756571 3.242485 1.531123 4.746544 6.112104 5.744111 4.349749 3.936089 5.925004 4.959756 0.964779 0.000000 3.676462 3.995949 3.675722 4.995785 2.813264 3.327887 0.978284 3.055356 1.779955 3.702255 3.642536 2.853023 2.976571 3.219863 2.977888 3.526695 3.011236 0.000000 2.824562 3.297648 3.050606 4.085618 1.839655 2.374264 1.529073 2.332281 2.208269 3.695826 3.380238 3.067542 2.889235 3.327807 3.145030 3.003295 2.744843 0.979466 0.000000 4.833152 4.272063 5.231903 6.125082 4.305129 4.399810 3.018757 5.390121 0.985902 2.803053 3.131024 4.051505 4.459096 1.830573 3.463706 6.072940 5.710147 2.757140 3.089892 0.000000 5.687765 5.142869 5.945108 7.016969 5.153004 5.299989 3.380778 6.076162 1.550063 3.298275 3.826428 4.350058 4.921693 2.357883 3.804692 6.672828 6.198504 3.201582 3.750452 0.965031 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5674,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0327,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1365; 0.9450908 0.6331397 0.5138534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5674,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0327,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1365; 0.000000 1.436505 0.000000 1.424094 2.314601 0.000000 1.416374 2.297114 2.310558 0.000000 1.443232 2.386423 2.321017 2.378506 0.000000 2.016515 2.657866 3.178819 2.593804 0.964456 0.000000 3.604267 3.862709 3.277972 4.978375 3.099020 3.791356 0.000000 2.790602 4.042682 2.907490 3.392228 1.825835 2.398379 3.354004 0.000000 4.334821 4.055504 4.629768 5.670504 3.659727 3.872533 2.149114 4.530337 0.000000 3.816305 2.836705 3.876820 5.032864 4.200599 4.599790 3.270280 5.543417 2.962271 0.000000 2.953187 1.871682 3.207592 4.103557 3.484363 3.852797 3.303303 4.971708 3.153139 0.971598 0.000000 3.717985 3.765907 2.865288 5.009395 3.941362 4.775927 1.901684 4.348069 3.495055 2.821705 2.958047 0.000000 2.943685 3.218239 1.927611 4.152078 3.336751 4.231628 2.155123 3.730098 3.847573 3.085873 2.908431 0.970638 0.000000 4.064795 3.194413 4.279956 5.347757 4.112427 4.409169 2.985203 5.425553 2.118333 0.980848 1.539512 3.100203 3.458052 0.000000 3.641972 3.321747 3.078356 4.965056 3.951956 4.668583 2.154159 4.740115 3.109035 1.858275 2.131134 0.980763 1.527250 2.225472 0.000000 3.692399 4.976299 3.578928 4.199267 2.802626 3.335587 3.799802 0.978517 5.155737 6.329114 5.823449 4.797179 4.223967 6.197860 5.331913 0.000000 4.052309 5.204169 3.759650 4.804208 3.136792 3.756571 3.242485 1.531123 4.746544 6.112104 5.744111 4.349749 3.936089 5.925004 4.959756 0.964779 0.000000 3.676462 3.995949 3.675722 4.995785 2.813264 3.327887 0.978284 3.055356 1.779955 3.702255 3.642536 2.853023 2.976571 3.219863 2.977888 3.526695 3.011236 0.000000 2.824562 3.297648 3.050606 4.085618 1.839655 2.374264 1.529073 2.332281 2.208269 3.695826 3.380238 3.067542 2.889235 3.327807 3.145030 3.003295 2.744843 0.979466 0.000000 4.833152 4.272063 5.231903 6.125082 4.305129 4.399810 3.018757 5.390121 0.985902 2.803053 3.131024 4.051505 4.459096 1.830573 3.463706 6.072940 5.710147 2.757140 3.089892 0.000000 5.687765 5.142869 5.945108 7.016969 5.153004 5.299989 3.380778 6.076162 1.550063 3.298275 3.826428 4.350058 4.921693 2.357883 3.804692 6.672828 6.198504 3.201582 3.750452 0.965031 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5674,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0327,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1365; 0.9450908 0.6331397 0.5138534 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -782.662304454096 -782.799076941423 -0.136772487327 -783.143265325852 -0.344188384429 -783.143557273103 -0.000291947252 -783.144543484590 -0.000986211487 -783.144551404396 -0.000007919806 -783.144552826747 -0.000001422351 -783.144553004381 -0.000000177634 -783.144553004909 -0.000000000528 -783.144553005613 -0.000000000704 -783.144553005614 -0.000000000001 -783.144553006 11 7.806403894457e+02 -3.184531708116e+03 9.646947017845e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT529.800S Thu Jun 29 10:53:09 2023 -24.64048 -24.63835 -24.63310 -19.12038 -19.11740 -19.11584 -19.11472 -19.11356 -19.11350 -6.84940 -1.19117 -1.14959 -1.14476 -1.01821 -1.00993 -1.00557 -1.00087 -0.99604 -0.99009 -0.57114 -0.53608 -0.52799 -0.52450 -0.52262 -0.51811 -0.51185 -0.49352 -0.48855 -0.43241 -0.42022 -0.41859 -0.40737 -0.40070 -0.39641 -0.39300 -0.39182 -0.38157 -0.37546 -0.36337 -0.35041 -0.32170 -0.31853 -0.31769 -0.31510 -0.31356 -0.31100 -0.00172 0.02804 0.03035 0.03304 0.06601 0.08297 0.09072 0.09632 0.11464 0.12685 0.13619 0.14211 0.15074 0.15117 0.15623 0.16854 0.17464 0.17567 0.18019 0.19378 0.20099 0.20756 0.20949 0.21386 0.23075 0.23567 0.24097 0.24399 0.25748 0.25827 0.26522 0.26771 0.27137 0.27933 0.28704 0.28984 0.29342 0.30428 0.31330 0.31986 0.32376 0.32849 0.34709 0.35710 0.37099 0.37353 0.39963 0.40271 0.44260 0.44909 0.46434 0.48006 0.50275 0.50676 0.51397 0.51610 0.53765 0.54991 0.55521 0.56113 0.57504 0.58866 0.59716 0.62598 0.63924 0.64536 0.66617 0.67918 0.69089 0.76535 0.94510 0.95803 0.96804 0.98178 0.99587 0.99838 1.00770 1.01751 1.02633 1.03084 1.04015 1.05825 1.06585 1.07731 1.08169 1.09374 1.10408 1.14238 1.16088 1.19808 1.23269 1.24434 1.25495 1.28194 1.30135 1.31703 1.31909 1.32460 1.34534 1.35264 1.36155 1.37061 1.38276 1.38915 1.39737 1.40226 1.40819 1.41837 1.43420 1.44233 1.45117 1.46248 1.47085 1.47811 1.49883 1.51273 1.53304 1.54723 1.57337 1.59173 1.62130 1.62895 1.65125 1.68276 1.70766 1.73789 1.75602 1.79449 1.82256 1.84797 1.96497 2.01412 2.03308 2.04960 2.06851 2.11284 2.16514 2.21843 2.24140 2.26017 2.27669 2.30967 2.33654 2.36513 2.39280 2.42976 2.49285 2.54613 2.57733 2.65015 2.66677 2.70574 2.72037 2.72570 2.74405 2.76319 2.76895 2.82059 3.07438 3.07995 3.10514 3.11121 3.11503 3.13479 3.14098 3.14646 3.15128 3.16063 3.16324 3.20719 3.22893 3.30262 3.33945 3.34873 3.35245 3.38511 3.52461 3.67768 3.70243 3.71919 3.74742 3.78297 3.79624 3.80759 3.81313 3.84118 3.84706 3.85436 3.87161 3.89451 3.90730 3.91200 3.93057 3.93953 3.95121 3.96280 3.97946 4.10039 4.21611 4.24241 4.36178 4.64762 4.66412 4.95734 5.01023 5.03039 5.05574 5.09093 5.10412 5.33235 5.34276 5.36864 5.39631 5.44632 5.47875 5.57350 5.66267 5.66569 5.69472 5.70925 5.77700 6.30598 6.32624 6.34640 6.38380 6.42437 6.45555 6.47456 6.61970 6.64327 14.55041 49.87399 49.89837 49.91189 49.92804 49.95616 49.96342 66.83248 66.84985 66.85524 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 B F F F O H H H H O H O H H H O H O H O H 1.036660 -0.487148 -0.504509 -0.455093 -0.860806 0.341596 0.368328 0.403893 0.419534 -0.752563 0.328026 -0.725736 0.325680 0.411142 0.380189 -0.719235 0.309983 -0.788259 0.404647 -0.757504 0.321175 -1.00000 -1.75443331e+00 8.90275991e-01 -1.09832911e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4593 2.2629 -2.7917 5.7271 -90.8912 -85.6704 -72.9819 -9.7780 0.4854 0.0797 -7.7101 -2.4892 10.1993 -9.7780 0.4854 0.0797 -87.4719 -9.9289 -29.8810 -24.0285 11.5871 -6.2027 31.3739 -4.1264 9.8902 -1.1446 -1465.4897 -940.2700 -513.6558 -219.7546 30.1124 -81.2722 28.2252 -4.0716 -6.1874 -531.3619 -371.2013 -219.2501 -8.8145 29.5093 5.6250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.144553 4.469E-9 1.487E-5 -5.7322401,-1.8506901,7.5829302,-7.2697247,0.3608604,0.0592431 C01 [X(B1F3H11O6)] -1.7544333 0.8902759 -1.0983291 0.000001974 -0.000000416 0.000005853 -0.000021770 -0.000023273 0.000001259 -0.000001046 0.000002963 -0.000012102 -0.000005404 -0.000013942 -0.000011953 -0.000007960 -0.000009454 -0.000009999 0.000000704 0.000005000 0.000006343 0.000010642 0.000039688 -0.000037048 0.000005296 0.000016861 -0.000007681 -0.000006353 0.000004553 0.000003597 -0.000007669 -0.000003694 0.000025471 0.000008159 -0.000001178 0.000002655 0.000019767 -0.000033252 0.000001836 -0.000010489 0.000006905 0.000009632 -0.000015975 0.000014682 0.000009620 0.000009911 0.000025996 0.000011676 -0.000009371 -0.000011549 -0.000015281 0.000020014 -0.000016831 -0.000018361 0.000007413 -0.000019199 0.000028024 0.000007202 0.000001572 0.000001027 -0.000000168 0.000016391 -0.000024282 -0.000004876 -0.000001825 0.000029714 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5674,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0327,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1365; Gaussian 16 GINC-CIBELES2-020 LAMSABHI Optimization acidity/ CONF57 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5674,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0327,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1365; Optimization acidity/ CONF57 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF57/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 1 1 1 1 2 3 5 5 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 11 13 6 8 19 12 18 16 18 20 11 14 15 13 15 20 17 19 21 1.4365 1.4241 1.4164 1.4432 1.8717 1.9276 0.9645 1.8258 1.8397 1.9017 0.9783 0.9785 1.78 0.9859 0.9716 0.9808 1.8583 0.9706 0.9808 1.8306 0.9648 0.9795 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 1 6 6 8 12 11 11 14 7 7 13 3 8 7 7 9 9 9 14 1 1 1 1 1 1 2 3 5 5 5 5 5 5 7 10 10 10 12 12 12 13 16 18 18 18 20 20 20 3 4 5 4 5 5 11 13 6 8 19 8 19 19 18 14 15 15 13 15 15 12 17 9 19 19 14 21 21 108.0216 107.2555 111.9296 108.867 108.0867 112.5566 125.9189 122.1502 112.2307 116.7348 118.2197 114.9994 111.8838 79.0291 163.4321 104.0909 92.2941 98.4786 91.335 90.954 103.0051 161.665 103.9772 98.145 102.711 102.402 92.6095 105.2156 111.1942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 18 2 10 10 5 5 18 2 10 10 5 8 9 11 14 15 19 8 9 11 14 15 19 16 20 10 20 12 18 16 20 10 20 12 18 7 2 7 1 1 10 7 2 7 1 1 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.3327 171.9217 172.0618 167.6182 175.3005 181.0196 176.0406 181.5203 185.0422 175.0622 173.8028 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 19 1 1 6 6 8 8 18 18 12 12 11 11 14 14 11 11 15 15 7 7 19 19 7 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 18 18 18 18 12 12 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 10 10 13 16 16 16 18 18 18 18 18 18 12 12 18 18 12 12 12 12 20 20 20 20 20 20 20 20 13 13 11 11 11 13 13 13 6 8 19 6 8 19 6 8 19 14 15 12 17 17 17 7 9 7 9 7 9 13 15 9 19 7 13 7 13 9 21 9 21 14 21 14 21 3 3 48.9887 166.1912 -69.8873 -55.1281 -171.2847 66.164 -64.9962 159.1909 67.5592 176.1662 40.3534 -51.2784 55.9 -79.9128 -171.5446 76.7115 -21.4162 5.8137 -103.1968 120.858 12.3432 19.4749 -80.8222 152.1051 51.8079 -95.1654 164.5374 49.6779 -53.3555 74.6672 -30.0881 80.9415 -9.8687 -23.057 -113.8672 -65.6788 -171.9667 27.3698 -78.9181 -34.0811 77.1913 70.0512 -178.6763 -54.7912 36.4966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00030 0.00046 0.00087 0.00100 0.00157 0.00200 0.00264 0.00304 0.00390 0.00429 0.00505 0.00642 0.00657 0.00777 0.00822 0.00895 0.00970 0.01064 0.01128 0.01160 0.01209 0.01310 0.01328 0.01412 0.01535 0.01555 0.01624 0.01712 0.01846 0.02086 0.03516 0.05012 0.05316 0.05444 0.05967 0.06146 0.06337 0.08322 0.09656 0.10912 0.13916 0.20838 0.22451 0.25196 0.36705 0.41924 0.42886 0.44043 0.45079 0.45685 0.46121 0.47923 0.49771 0.52646 0.52673 0.52866 Angle between quadratic step and forces= 69.20 degrees. 1 2 3 0.00175252 0.00000560 0.00000000 0.00000647 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.71460 2.69115 2.67656 2.72731 3.53697 3.64266 1.82256 3.45033 3.47644 3.59366 1.84869 1.84913 3.36363 1.86308 1.83605 1.85353 3.51163 1.83424 1.85337 3.45928 1.82317 1.85092 1.82365 1.88533 1.87196 1.95354 1.90009 1.88647 1.96448 2.19770 2.13192 1.95879 2.03741 2.06332 2.00712 1.95274 1.37932 2.85243 1.81673 1.61084 1.71878 1.59410 1.58745 1.79778 2.82159 1.81474 1.71295 1.79265 1.78725 1.61634 1.83636 1.94070 3.06984 2.99032 3.00060 3.00305 2.92549 3.05957 3.15939 3.07249 3.16813 3.22959 3.05541 3.03343 0.85501 2.90058 -1.21976 -0.96217 -2.98948 1.15478 -1.13440 2.77841 1.17913 3.07468 0.70430 -0.89498 0.97564 -1.39474 -2.99402 1.33887 -0.37378 0.10147 -1.80112 2.10937 0.21543 0.33990 -1.41061 2.65473 0.90422 -1.66095 2.87172 0.86704 -0.93123 1.30319 -0.52514 1.41270 -0.17224 -0.40242 -1.98736 -1.14631 -3.00139 0.47769 -1.37738 -0.59483 1.34724 1.22262 -3.11849 -0.95629 0.63699 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00005 -0.00002 0.00000 -0.00053 0.00036 -0.00002 0.00045 -0.00069 0.00325 -0.00021 -0.00006 0.00073 -0.00003 0.00004 0.00000 0.00010 -0.00006 -0.00006 0.00143 -0.00003 0.00003 0.00003 -0.00004 -0.00006 0.00005 0.00011 -0.00005 0.00000 -0.00011 0.00011 0.00011 0.00135 0.00006 -0.00178 0.00054 -0.00048 -0.00138 0.00009 0.00005 0.00009 -0.00017 -0.00089 0.00005 -0.00001 -0.00005 0.00023 0.00009 0.00090 -0.00106 -0.00028 -0.00643 0.00012 0.00077 0.00028 0.00126 0.00035 0.00069 0.00017 -0.00015 0.00051 0.00084 0.00085 0.00026 0.00080 0.00087 0.00086 0.00017 0.00022 0.00018 -0.00129 -0.00010 -0.00028 -0.00123 -0.00004 -0.00022 -0.00134 -0.00014 -0.00032 -0.00050 -0.00059 0.00003 0.00075 0.00113 0.00060 0.00087 0.00031 0.00182 0.00126 -0.00038 -0.00094 0.00168 0.00165 -0.00054 -0.00156 0.00011 0.00031 0.00000 0.00021 0.00157 0.00307 0.00168 0.00318 -0.00257 -0.00975 -0.00223 -0.00941 -0.00044 -0.00139 0.00013 -0.00005 -0.00002 0.00000 -0.00053 0.00036 -0.00002 0.00045 -0.00069 0.00325 -0.00021 -0.00006 0.00073 -0.00003 0.00004 0.00000 0.00010 -0.00006 -0.00006 0.00143 -0.00003 0.00003 0.00003 -0.00004 -0.00006 0.00005 0.00011 -0.00005 0.00000 -0.00011 0.00011 0.00011 0.00135 0.00006 -0.00178 0.00054 -0.00048 -0.00138 0.00009 0.00005 0.00009 -0.00017 -0.00089 0.00005 -0.00001 -0.00005 0.00023 0.00009 0.00090 -0.00106 -0.00029 -0.00644 0.00012 0.00077 0.00028 0.00126 0.00035 0.00069 0.00017 -0.00015 0.00051 0.00084 0.00085 0.00026 0.00080 0.00087 0.00086 0.00017 0.00022 0.00018 -0.00129 -0.00010 -0.00028 -0.00123 -0.00004 -0.00022 -0.00134 -0.00014 -0.00032 -0.00050 -0.00059 0.00003 0.00075 0.00114 0.00060 0.00087 0.00031 0.00182 0.00126 -0.00037 -0.00094 0.00168 0.00165 -0.00054 -0.00156 0.00011 0.00031 0.00000 0.00021 0.00158 0.00307 0.00169 0.00318 -0.00257 -0.00975 -0.00223 -0.00941 -0.00044 -0.00139 2.71473 2.69109 2.67654 2.72732 3.53644 3.64302 1.82253 3.45078 3.47576 3.59692 1.84848 1.84907 3.36435 1.86306 1.83609 1.85354 3.51173 1.83418 1.85331 3.46071 1.82314 1.85095 1.82368 1.88529 1.87190 1.95359 1.90020 1.88642 1.96448 2.19759 2.13204 1.95890 2.03876 2.06338 2.00533 1.95328 1.37884 2.85105 1.81682 1.61089 1.71887 1.59392 1.58656 1.79783 2.82157 1.81470 1.71319 1.79274 1.78815 1.61528 1.83607 1.93427 3.06996 2.99109 3.00088 3.00431 2.92584 3.06026 3.15956 3.07234 3.16864 3.23044 3.05626 3.03369 0.85581 2.90145 -1.21891 -0.96199 -2.98927 1.15496 -1.13569 2.77831 1.17885 3.07345 0.70426 -0.89520 0.97430 -1.39489 -2.99434 1.33837 -0.37437 0.10150 -1.80038 2.11051 0.21603 0.34078 -1.41031 2.65656 0.90547 -1.66132 2.87078 0.86872 -0.92958 1.30265 -0.52670 1.41280 -0.17193 -0.40242 -1.98715 -1.14473 -2.99832 0.47938 -1.37420 -0.59740 1.33749 1.22040 -3.12790 -0.95673 0.63559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.012710 0.001753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.438014e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 656.0640053577 21 21 21 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) -0.0210221310 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.436505 0.000000 1.424094 2.314601 0.000000 1.416374 2.297114 2.310558 0.000000 1.443232 2.386423 2.321017 2.378506 0.000000 2.016515 2.657866 3.178819 2.593804 0.964456 0.000000 3.604267 3.862709 3.277972 4.978375 3.099020 3.791356 0.000000 2.790602 4.042682 2.907490 3.392228 1.825835 2.398379 3.354004 0.000000 4.334821 4.055504 4.629768 5.670504 3.659727 3.872533 2.149114 4.530337 0.000000 3.816305 2.836705 3.876820 5.032864 4.200599 4.599790 3.270280 5.543417 2.962271 0.000000 2.953187 1.871682 3.207592 4.103557 3.484363 3.852797 3.303303 4.971708 3.153139 0.971598 0.000000 3.717985 3.765907 2.865288 5.009395 3.941362 4.775927 1.901684 4.348069 3.495055 2.821705 2.958047 0.000000 2.943685 3.218239 1.927611 4.152078 3.336751 4.231628 2.155123 3.730098 3.847573 3.085873 2.908431 0.970638 0.000000 4.064795 3.194413 4.279956 5.347757 4.112427 4.409169 2.985203 5.425553 2.118333 0.980848 1.539512 3.100203 3.458052 0.000000 3.641972 3.321747 3.078356 4.965056 3.951956 4.668583 2.154159 4.740115 3.109035 1.858275 2.131134 0.980763 1.527250 2.225472 0.000000 3.692399 4.976299 3.578928 4.199267 2.802626 3.335587 3.799802 0.978517 5.155737 6.329114 5.823449 4.797179 4.223967 6.197860 5.331913 0.000000 4.052309 5.204169 3.759650 4.804208 3.136792 3.756571 3.242485 1.531123 4.746544 6.112104 5.744111 4.349749 3.936089 5.925004 4.959756 0.964779 0.000000 3.676462 3.995949 3.675722 4.995785 2.813264 3.327887 0.978284 3.055356 1.779955 3.702255 3.642536 2.853023 2.976571 3.219863 2.977888 3.526695 3.011236 0.000000 2.824562 3.297648 3.050606 4.085618 1.839655 2.374264 1.529073 2.332281 2.208269 3.695826 3.380238 3.067542 2.889235 3.327807 3.145030 3.003295 2.744843 0.979466 0.000000 4.833152 4.272063 5.231903 6.125082 4.305129 4.399810 3.018757 5.390121 0.985902 2.803053 3.131024 4.051505 4.459096 1.830573 3.463706 6.072940 5.710147 2.757140 3.089892 0.000000 5.687765 5.142869 5.945108 7.016969 5.153004 5.299989 3.380778 6.076162 1.550063 3.298275 3.826428 4.350058 4.921693 2.357883 3.804692 6.672828 6.198504 3.201582 3.750452 0.965031 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5674,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0327,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1365; 0.9450908 0.6331397 0.5138534 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= 286 RedAO= T EigKep= 2.73D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.144553005618 -783.144553006 1 7.806403840744e+02 -3.184531698512e+03 9.646946975522e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.19D+01 1.11D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.67D+00 1.56D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.44D-02 2.04D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 8.71D-05 1.04D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 1.72D-07 5.16D-05. 41 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 2.67D-10 1.53D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.95D-13 6.10D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.76D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 365 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.646 0.282 84.049 1.248 0.702 83.139 81.265 -0.595 78.096 0.483 1.682 78.029 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3530.100S Thu Jun 29 11:00:39 2023 -24.64048 -24.63835 -24.63310 -19.12038 -19.11740 -19.11584 -19.11472 -19.11356 -19.11350 -6.84940 -1.19117 -1.14959 -1.14476 -1.01821 -1.00993 -1.00557 -1.00087 -0.99604 -0.99009 -0.57114 -0.53608 -0.52799 -0.52450 -0.52262 -0.51811 -0.51185 -0.49352 -0.48855 -0.43241 -0.42022 -0.41859 -0.40737 -0.40070 -0.39641 -0.39300 -0.39182 -0.38157 -0.37546 -0.36337 -0.35041 -0.32170 -0.31853 -0.31769 -0.31510 -0.31356 -0.31100 -0.00172 0.02804 0.03035 0.03304 0.06601 0.08297 0.09072 0.09632 0.11464 0.12685 0.13619 0.14211 0.15074 0.15117 0.15623 0.16854 0.17464 0.17567 0.18019 0.19378 0.20099 0.20756 0.20949 0.21386 0.23075 0.23567 0.24097 0.24399 0.25748 0.25827 0.26522 0.26771 0.27137 0.27933 0.28704 0.28984 0.29342 0.30428 0.31330 0.31986 0.32376 0.32849 0.34709 0.35710 0.37099 0.37353 0.39963 0.40271 0.44260 0.44909 0.46434 0.48006 0.50275 0.50676 0.51397 0.51610 0.53765 0.54991 0.55521 0.56113 0.57504 0.58866 0.59716 0.62598 0.63924 0.64536 0.66617 0.67918 0.69089 0.76535 0.94510 0.95803 0.96804 0.98178 0.99587 0.99838 1.00770 1.01751 1.02633 1.03084 1.04015 1.05825 1.06585 1.07731 1.08169 1.09374 1.10408 1.14238 1.16088 1.19808 1.23269 1.24434 1.25495 1.28194 1.30135 1.31703 1.31909 1.32460 1.34534 1.35264 1.36155 1.37061 1.38276 1.38915 1.39737 1.40227 1.40819 1.41837 1.43420 1.44233 1.45117 1.46248 1.47085 1.47811 1.49883 1.51273 1.53304 1.54723 1.57337 1.59173 1.62130 1.62895 1.65125 1.68276 1.70766 1.73789 1.75602 1.79449 1.82256 1.84797 1.96497 2.01412 2.03308 2.04960 2.06851 2.11284 2.16514 2.21843 2.24140 2.26017 2.27669 2.30967 2.33654 2.36513 2.39280 2.42976 2.49285 2.54613 2.57733 2.65015 2.66677 2.70574 2.72037 2.72570 2.74405 2.76319 2.76895 2.82059 3.07438 3.07995 3.10514 3.11121 3.11503 3.13479 3.14098 3.14646 3.15128 3.16063 3.16324 3.20719 3.22893 3.30262 3.33945 3.34873 3.35245 3.38511 3.52461 3.67768 3.70243 3.71919 3.74742 3.78297 3.79624 3.80759 3.81313 3.84118 3.84706 3.85436 3.87161 3.89451 3.90730 3.91200 3.93057 3.93953 3.95121 3.96280 3.97946 4.10039 4.21611 4.24241 4.36178 4.64762 4.66412 4.95734 5.01023 5.03039 5.05574 5.09093 5.10412 5.33235 5.34276 5.36864 5.39631 5.44632 5.47875 5.57350 5.66267 5.66569 5.69473 5.70925 5.77700 6.30598 6.32624 6.34640 6.38380 6.42437 6.45555 6.47456 6.61970 6.64327 14.55041 49.87399 49.89837 49.91189 49.92804 49.95616 49.96342 66.83248 66.84985 66.85524 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 B F F F O H H H H O H O H H H O H O H O H 1.036660 -0.487148 -0.504508 -0.455093 -0.860806 0.341596 0.368328 0.403893 0.419534 -0.752563 0.328025 -0.725736 0.325680 0.411142 0.380189 -0.719235 0.309983 -0.788259 0.404647 -0.757504 0.321175 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.036660 -0.487148 -0.504508 -0.455093 -0.519210 -0.013396 -0.019867 -0.005359 -0.015284 -0.016795 -1.00000 -1.75443354e+00 8.90275684e-01 -1.09832868e+00 8.56461275e+01 2.82287552e-01 8.40489042e+01 1.24799852e+00 7.01911151e-01 8.31393378e+01 -11.8654 -7.1228 -0.0009 0.0007 0.0008 10.2435 20.7219 38.9647 43.7162 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 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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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5674,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0327,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1365; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF57 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 656.0640053577 21 21 21 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) -0.0210221310 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436505 0.000000 1.424094 2.314601 0.000000 1.416374 2.297114 2.310558 0.000000 1.443232 2.386423 2.321017 2.378506 0.000000 2.016515 2.657866 3.178819 2.593804 0.964456 0.000000 3.604267 3.862709 3.277972 4.978375 3.099020 3.791356 0.000000 2.790602 4.042682 2.907490 3.392228 1.825835 2.398379 3.354004 0.000000 4.334821 4.055504 4.629768 5.670504 3.659727 3.872533 2.149114 4.530337 0.000000 3.816305 2.836705 3.876820 5.032864 4.200599 4.599790 3.270280 5.543417 2.962271 0.000000 2.953187 1.871682 3.207592 4.103557 3.484363 3.852797 3.303303 4.971708 3.153139 0.971598 0.000000 3.717985 3.765907 2.865288 5.009395 3.941362 4.775927 1.901684 4.348069 3.495055 2.821705 2.958047 0.000000 2.943685 3.218239 1.927611 4.152078 3.336751 4.231628 2.155123 3.730098 3.847573 3.085873 2.908431 0.970638 0.000000 4.064795 3.194413 4.279956 5.347757 4.112427 4.409169 2.985203 5.425553 2.118333 0.980848 1.539512 3.100203 3.458052 0.000000 3.641972 3.321747 3.078356 4.965056 3.951956 4.668583 2.154159 4.740115 3.109035 1.858275 2.131134 0.980763 1.527250 2.225472 0.000000 3.692399 4.976299 3.578928 4.199267 2.802626 3.335587 3.799802 0.978517 5.155737 6.329114 5.823449 4.797179 4.223967 6.197860 5.331913 0.000000 4.052309 5.204169 3.759650 4.804208 3.136792 3.756571 3.242485 1.531123 4.746544 6.112104 5.744111 4.349749 3.936089 5.925004 4.959756 0.964779 0.000000 3.676462 3.995949 3.675722 4.995785 2.813264 3.327887 0.978284 3.055356 1.779955 3.702255 3.642536 2.853023 2.976571 3.219863 2.977888 3.526695 3.011236 0.000000 2.824562 3.297648 3.050606 4.085618 1.839655 2.374264 1.529073 2.332281 2.208269 3.695826 3.380238 3.067542 2.889235 3.327807 3.145030 3.003295 2.744843 0.979466 0.000000 4.833152 4.272063 5.231903 6.125082 4.305129 4.399810 3.018757 5.390121 0.985902 2.803053 3.131024 4.051505 4.459096 1.830573 3.463706 6.072940 5.710147 2.757140 3.089892 0.000000 5.687765 5.142869 5.945108 7.016969 5.153004 5.299989 3.380778 6.076162 1.550063 3.298275 3.826428 4.350058 4.921693 2.357883 3.804692 6.672828 6.198504 3.201582 3.750452 0.965031 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5674,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0327,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1365; 0.9450908 0.6331397 0.5138534 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= 286 RedAO= T EigKep= 2.73D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.144553005613 -783.144553006 1 7.806403920138e+02 -3.184531701610e+03 9.646946927109e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT76.600S Thu Jun 29 11:00:49 2023 -24.64048 -24.63835 -24.63310 -19.12038 -19.11740 -19.11584 -19.11473 -19.11356 -19.11350 -6.84940 -1.19117 -1.14959 -1.14476 -1.01821 -1.00993 -1.00557 -1.00087 -0.99604 -0.99009 -0.57114 -0.53608 -0.52799 -0.52450 -0.52262 -0.51811 -0.51185 -0.49352 -0.48855 -0.43241 -0.42022 -0.41859 -0.40737 -0.40070 -0.39641 -0.39300 -0.39182 -0.38157 -0.37546 -0.36337 -0.35041 -0.32170 -0.31853 -0.31769 -0.31510 -0.31356 -0.31100 -0.00172 0.02804 0.03035 0.03304 0.06601 0.08297 0.09072 0.09632 0.11464 0.12685 0.13619 0.14211 0.15074 0.15117 0.15623 0.16854 0.17464 0.17567 0.18019 0.19378 0.20099 0.20756 0.20949 0.21386 0.23075 0.23567 0.24097 0.24399 0.25748 0.25827 0.26522 0.26771 0.27137 0.27933 0.28704 0.28984 0.29342 0.30428 0.31330 0.31986 0.32376 0.32849 0.34709 0.35710 0.37099 0.37353 0.39963 0.40271 0.44260 0.44909 0.46434 0.48006 0.50275 0.50676 0.51397 0.51610 0.53765 0.54991 0.55521 0.56113 0.57504 0.58866 0.59716 0.62598 0.63924 0.64536 0.66617 0.67918 0.69089 0.76535 0.94510 0.95803 0.96804 0.98178 0.99587 0.99838 1.00770 1.01751 1.02633 1.03084 1.04015 1.05825 1.06585 1.07731 1.08169 1.09374 1.10408 1.14238 1.16088 1.19808 1.23269 1.24434 1.25495 1.28194 1.30135 1.31703 1.31909 1.32460 1.34534 1.35264 1.36155 1.37061 1.38276 1.38915 1.39737 1.40226 1.40819 1.41837 1.43420 1.44233 1.45117 1.46248 1.47085 1.47811 1.49883 1.51273 1.53304 1.54723 1.57337 1.59173 1.62130 1.62895 1.65125 1.68276 1.70766 1.73789 1.75602 1.79449 1.82256 1.84797 1.96497 2.01412 2.03308 2.04960 2.06851 2.11284 2.16514 2.21843 2.24140 2.26017 2.27669 2.30967 2.33654 2.36513 2.39280 2.42976 2.49285 2.54613 2.57733 2.65015 2.66677 2.70574 2.72037 2.72570 2.74405 2.76319 2.76895 2.82059 3.07438 3.07995 3.10514 3.11121 3.11503 3.13479 3.14098 3.14646 3.15128 3.16063 3.16324 3.20719 3.22893 3.30262 3.33945 3.34873 3.35245 3.38511 3.52461 3.67768 3.70243 3.71919 3.74742 3.78297 3.79624 3.80759 3.81313 3.84118 3.84706 3.85436 3.87161 3.89451 3.90730 3.91200 3.93057 3.93953 3.95121 3.96280 3.97946 4.10039 4.21611 4.24241 4.36178 4.64762 4.66412 4.95734 5.01023 5.03039 5.05574 5.09093 5.10412 5.33235 5.34276 5.36864 5.39631 5.44632 5.47875 5.57350 5.66267 5.66569 5.69472 5.70925 5.77700 6.30598 6.32624 6.34640 6.38380 6.42437 6.45555 6.47456 6.61970 6.64327 14.55041 49.87399 49.89837 49.91189 49.92804 49.95616 49.96342 66.83248 66.84985 66.85524 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 B F F F O H H H H O H O H H H O H O H O H 1.036660 -0.487148 -0.504509 -0.455093 -0.860805 0.341596 0.368328 0.403893 0.419534 -0.752564 0.328026 -0.725736 0.325680 0.411142 0.380189 -0.719235 0.309983 -0.788259 0.404647 -0.757504 0.321175 -1.00000 -4.4593 2.2629 -2.7917 5.7271 -90.8912 -85.6704 -72.9819 -9.7780 0.4854 0.0797 -7.7101 -2.4892 10.1993 -9.7780 0.4854 0.0797 -87.4719 -9.9289 -29.8810 -24.0285 11.5871 -6.2027 31.3739 -4.1264 9.8902 -1.1446 -1465.4896 -940.2700 -513.6558 -219.7547 30.1125 -81.2722 28.2252 -4.0716 -6.1874 -531.3619 -371.2013 -219.2501 -8.8145 29.5093 5.6250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-020 LAMSABHI 29-Jun-2023 0 Wavefunction acidity/ CONF57 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.144553 RMSD=3.827e-09 Dipole=-1.7544335,0.8902762,-1.0983293 Quadrupole=-5.7322412,-1.8506898,7.582931,-7.2697253,0.360861,0.0592438 PG=C01 [X(B1F3H11O6)] 0 1.312326 -0.922577 -0.236627 0 0.258776 -1.857442 -0.518772 0 1.276186 -0.625027 1.155566 0 2.53745 -1.567445 -0.53551 0 1.145405 0.313094 -0.963383 0 1.219797 0.188537 -1.916864 0 -1.16777 1.514217 0.713056 0 2.016842 1.776736 -0.306098 0 -2.416589 1.152493 -0.998171 0 -2.416558 -1.486138 0.348186 0 -1.526257 -1.69569 0.020382 0 -1.233135 0.305047 2.179357 0 -0.315234 0.030703 2.02337 0 -2.750736 -0.812906 -0.28201 0 -1.748975 -0.337614 1.647575 0 2.419779 2.58674 0.066771 0 1.677678 3.050316 0.473197 0 -1.032749 1.908119 -0.172184 0 -0.274131 1.39686 -0.522137 0 -3.129334 0.594792 -1.38928 0 -3.955218 1.025234 -1.136454 Gaussian 16 29-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5674,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0327,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1365; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF57 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 656.0640053577 21 21 21 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) -0.0210221310 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436505 0.000000 1.424094 2.314601 0.000000 1.416374 2.297114 2.310558 0.000000 1.443232 2.386423 2.321017 2.378506 0.000000 2.016515 2.657866 3.178819 2.593804 0.964456 0.000000 3.604267 3.862709 3.277972 4.978375 3.099020 3.791356 0.000000 2.790602 4.042682 2.907490 3.392228 1.825835 2.398379 3.354004 0.000000 4.334821 4.055504 4.629768 5.670504 3.659727 3.872533 2.149114 4.530337 0.000000 3.816305 2.836705 3.876820 5.032864 4.200599 4.599790 3.270280 5.543417 2.962271 0.000000 2.953187 1.871682 3.207592 4.103557 3.484363 3.852797 3.303303 4.971708 3.153139 0.971598 0.000000 3.717985 3.765907 2.865288 5.009395 3.941362 4.775927 1.901684 4.348069 3.495055 2.821705 2.958047 0.000000 2.943685 3.218239 1.927611 4.152078 3.336751 4.231628 2.155123 3.730098 3.847573 3.085873 2.908431 0.970638 0.000000 4.064795 3.194413 4.279956 5.347757 4.112427 4.409169 2.985203 5.425553 2.118333 0.980848 1.539512 3.100203 3.458052 0.000000 3.641972 3.321747 3.078356 4.965056 3.951956 4.668583 2.154159 4.740115 3.109035 1.858275 2.131134 0.980763 1.527250 2.225472 0.000000 3.692399 4.976299 3.578928 4.199267 2.802626 3.335587 3.799802 0.978517 5.155737 6.329114 5.823449 4.797179 4.223967 6.197860 5.331913 0.000000 4.052309 5.204169 3.759650 4.804208 3.136792 3.756571 3.242485 1.531123 4.746544 6.112104 5.744111 4.349749 3.936089 5.925004 4.959756 0.964779 0.000000 3.676462 3.995949 3.675722 4.995785 2.813264 3.327887 0.978284 3.055356 1.779955 3.702255 3.642536 2.853023 2.976571 3.219863 2.977888 3.526695 3.011236 0.000000 2.824562 3.297648 3.050606 4.085618 1.839655 2.374264 1.529073 2.332281 2.208269 3.695826 3.380238 3.067542 2.889235 3.327807 3.145030 3.003295 2.744843 0.979466 0.000000 4.833152 4.272063 5.231903 6.125082 4.305129 4.399810 3.018757 5.390121 0.985902 2.803053 3.131024 4.051505 4.459096 1.830573 3.463706 6.072940 5.710147 2.757140 3.089892 0.000000 5.687765 5.142869 5.945108 7.016969 5.153004 5.299989 3.380778 6.076162 1.550063 3.298275 3.826428 4.350058 4.921693 2.357883 3.804692 6.672828 6.198504 3.201582 3.750452 0.965031 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5674,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0327,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1365; 0.9450908 0.6331397 0.5138534 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= 286 RedAO= T EigKep= 2.73D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.144553005612 -783.144553006 1 7.806403920138e+02 -3.184531701610e+03 9.646946927109e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1069.200S Thu Jun 29 11:03:21 2023 -24.64048 -24.63835 -24.63310 -19.12038 -19.11740 -19.11584 -19.11473 -19.11356 -19.11350 -6.84940 -1.19117 -1.14959 -1.14476 -1.01821 -1.00993 -1.00557 -1.00087 -0.99604 -0.99009 -0.57114 -0.53608 -0.52799 -0.52450 -0.52262 -0.51811 -0.51185 -0.49352 -0.48855 -0.43241 -0.42022 -0.41859 -0.40737 -0.40070 -0.39641 -0.39300 -0.39182 -0.38157 -0.37546 -0.36337 -0.35041 -0.32170 -0.31853 -0.31769 -0.31510 -0.31356 -0.31100 -0.00172 0.02804 0.03035 0.03304 0.06601 0.08297 0.09072 0.09632 0.11464 0.12685 0.13619 0.14211 0.15074 0.15117 0.15623 0.16854 0.17464 0.17567 0.18019 0.19378 0.20099 0.20756 0.20949 0.21386 0.23075 0.23567 0.24097 0.24399 0.25748 0.25827 0.26522 0.26771 0.27137 0.27933 0.28704 0.28984 0.29342 0.30428 0.31330 0.31986 0.32376 0.32849 0.34709 0.35710 0.37099 0.37353 0.39963 0.40271 0.44260 0.44909 0.46434 0.48006 0.50275 0.50676 0.51397 0.51610 0.53765 0.54991 0.55521 0.56113 0.57504 0.58866 0.59716 0.62598 0.63924 0.64536 0.66617 0.67918 0.69089 0.76535 0.94510 0.95803 0.96804 0.98178 0.99587 0.99838 1.00770 1.01751 1.02633 1.03084 1.04015 1.05825 1.06585 1.07731 1.08169 1.09374 1.10408 1.14238 1.16088 1.19808 1.23269 1.24434 1.25495 1.28194 1.30135 1.31703 1.31909 1.32460 1.34534 1.35264 1.36155 1.37061 1.38276 1.38915 1.39737 1.40226 1.40819 1.41837 1.43420 1.44233 1.45117 1.46248 1.47085 1.47811 1.49883 1.51273 1.53304 1.54723 1.57337 1.59173 1.62130 1.62895 1.65125 1.68276 1.70766 1.73789 1.75602 1.79449 1.82256 1.84797 1.96497 2.01412 2.03308 2.04960 2.06851 2.11284 2.16514 2.21843 2.24140 2.26017 2.27669 2.30967 2.33654 2.36513 2.39280 2.42976 2.49285 2.54613 2.57733 2.65015 2.66677 2.70574 2.72037 2.72570 2.74405 2.76319 2.76895 2.82059 3.07438 3.07995 3.10514 3.11121 3.11503 3.13479 3.14098 3.14646 3.15128 3.16063 3.16324 3.20719 3.22893 3.30262 3.33945 3.34873 3.35245 3.38511 3.52461 3.67768 3.70243 3.71919 3.74742 3.78297 3.79624 3.80759 3.81313 3.84118 3.84706 3.85436 3.87161 3.89451 3.90730 3.91200 3.93057 3.93953 3.95121 3.96280 3.97946 4.10039 4.21611 4.24241 4.36178 4.64762 4.66412 4.95734 5.01023 5.03039 5.05574 5.09093 5.10412 5.33235 5.34276 5.36864 5.39631 5.44632 5.47875 5.57350 5.66267 5.66569 5.69472 5.70925 5.77700 6.30598 6.32624 6.34640 6.38380 6.42437 6.45555 6.47456 6.61970 6.64327 14.55041 49.87399 49.89837 49.91189 49.92804 49.95616 49.96342 66.83248 66.84985 66.85524 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 B F F F O H H H H O H O H H H O H O H O H 1.036660 -0.487148 -0.504509 -0.455093 -0.860805 0.341596 0.368328 0.403893 0.419534 -0.752564 0.328026 -0.725736 0.325680 0.411142 0.380189 -0.719235 0.309983 -0.788259 0.404647 -0.757504 0.321175 -1.00000 -4.4593 2.2629 -2.7917 5.7271 -90.8912 -85.6704 -72.9819 -9.7780 0.4854 0.0797 -7.7101 -2.4892 10.1993 -9.7780 0.4854 0.0797 -87.4719 -9.9289 -29.8810 -24.0285 11.5871 -6.2027 31.3739 -4.1264 9.8902 -1.1446 -1465.4896 -940.2700 -513.6558 -219.7547 30.1125 -81.2722 28.2252 -4.0716 -6.1874 -531.3619 -371.2013 -219.2501 -8.8145 29.5093 5.6250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-020 LAMSABHI 29-Jun-2023 0 Wavefunction acidity/ CONF57 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.144553 RMSD=3.827e-09 Dipole=-1.7544335,0.8902762,-1.0983293 Quadrupole=-5.7322412,-1.8506898,7.582931,-7.2697253,0.360861,0.0592438 PG=C01 [X(B1F3H11O6)] 0 1.312326 -0.922577 -0.236627 0 0.258776 -1.857442 -0.518772 0 1.276186 -0.625027 1.155566 0 2.53745 -1.567445 -0.53551 0 1.145405 0.313094 -0.963383 0 1.219797 0.188537 -1.916864 0 -1.16777 1.514217 0.713056 0 2.016842 1.776736 -0.306098 0 -2.416589 1.152493 -0.998171 0 -2.416558 -1.486138 0.348186 0 -1.526257 -1.69569 0.020382 0 -1.233135 0.305047 2.179357 0 -0.315234 0.030703 2.02337 0 -2.750736 -0.812906 -0.28201 0 -1.748975 -0.337614 1.647575 0 2.419779 2.58674 0.066771 0 1.677678 3.050316 0.473197 0 -1.032749 1.908119 -0.172184 0 -0.274131 1.39686 -0.522137 0 -3.129334 0.594792 -1.38928 0 -3.955218 1.025234 -1.136454 Gaussian 16 29-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5674,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0327,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1365; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF57 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 656.0640053577 21 21 21 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) -0.0210221310 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436505 0.000000 1.424094 2.314601 0.000000 1.416374 2.297114 2.310558 0.000000 1.443232 2.386423 2.321017 2.378506 0.000000 2.016515 2.657866 3.178819 2.593804 0.964456 0.000000 3.604267 3.862709 3.277972 4.978375 3.099020 3.791356 0.000000 2.790602 4.042682 2.907490 3.392228 1.825835 2.398379 3.354004 0.000000 4.334821 4.055504 4.629768 5.670504 3.659727 3.872533 2.149114 4.530337 0.000000 3.816305 2.836705 3.876820 5.032864 4.200599 4.599790 3.270280 5.543417 2.962271 0.000000 2.953187 1.871682 3.207592 4.103557 3.484363 3.852797 3.303303 4.971708 3.153139 0.971598 0.000000 3.717985 3.765907 2.865288 5.009395 3.941362 4.775927 1.901684 4.348069 3.495055 2.821705 2.958047 0.000000 2.943685 3.218239 1.927611 4.152078 3.336751 4.231628 2.155123 3.730098 3.847573 3.085873 2.908431 0.970638 0.000000 4.064795 3.194413 4.279956 5.347757 4.112427 4.409169 2.985203 5.425553 2.118333 0.980848 1.539512 3.100203 3.458052 0.000000 3.641972 3.321747 3.078356 4.965056 3.951956 4.668583 2.154159 4.740115 3.109035 1.858275 2.131134 0.980763 1.527250 2.225472 0.000000 3.692399 4.976299 3.578928 4.199267 2.802626 3.335587 3.799802 0.978517 5.155737 6.329114 5.823449 4.797179 4.223967 6.197860 5.331913 0.000000 4.052309 5.204169 3.759650 4.804208 3.136792 3.756571 3.242485 1.531123 4.746544 6.112104 5.744111 4.349749 3.936089 5.925004 4.959756 0.964779 0.000000 3.676462 3.995949 3.675722 4.995785 2.813264 3.327887 0.978284 3.055356 1.779955 3.702255 3.642536 2.853023 2.976571 3.219863 2.977888 3.526695 3.011236 0.000000 2.824562 3.297648 3.050606 4.085618 1.839655 2.374264 1.529073 2.332281 2.208269 3.695826 3.380238 3.067542 2.889235 3.327807 3.145030 3.003295 2.744843 0.979466 0.000000 4.833152 4.272063 5.231903 6.125082 4.305129 4.399810 3.018757 5.390121 0.985902 2.803053 3.131024 4.051505 4.459096 1.830573 3.463706 6.072940 5.710147 2.757140 3.089892 0.000000 5.687765 5.142869 5.945108 7.016969 5.153004 5.299989 3.380778 6.076162 1.550063 3.298275 3.826428 4.350058 4.921693 2.357883 3.804692 6.672828 6.198504 3.201582 3.750452 0.965031 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3123,-.9226,-.2366;.2588,-1.8574,-.5188;1.2762,-.625,1.1556;2.5375,-1.5674,-.5355;1.1454,.3131,-.9634;1.2198,.1885,-1.9169;-1.1678,1.5142,.7131;2.0168,1.7767,-.3061;-2.4166,1.1525,-.9982;-2.4166,-1.4861,.3482;-1.5263,-1.6957,.0204;-1.2331,.305,2.1794;-.3152,.0307,2.0234;-2.7507,-.8129,-.282;-1.749,-.3376,1.6476;2.4198,2.5867,.0668;1.6777,3.0503,.4732;-1.0327,1.9081,-.1722;-.2741,1.3969,-.5221;-3.1293,.5948,-1.3893;-3.9552,1.0252,-1.1365; 0.9450908 0.6331397 0.5138534 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= 489 RedAO= T EigKep= 5.91D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 542 542 542 542 542 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148796192222 -783.181868460175 -0.033072267953 -783.182032511890 -0.000164051715 -783.182184992371 -0.000152480481 -783.182194093397 -0.000009101026 -783.182195025860 -0.000000932464 -783.182195051612 -0.000000025752 -783.182195063494 -0.000000011882 -783.182195063524 -0.000000000030 -783.182195064 9 7.805266793088e+02 -3.184839901492e+03 9.650789632401e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1272.800S Thu Jun 29 11:06:01 2023 -24.63855 -24.63651 -24.63135 -19.12006 -19.11544 -19.11542 -19.11437 -19.11348 -19.11314 -6.83924 -1.18749 -1.14667 -1.14183 -1.01678 -1.00802 -1.00415 -0.99950 -0.99426 -0.98855 -0.56781 -0.53394 -0.52648 -0.52280 -0.52105 -0.51666 -0.50962 -0.49072 -0.48568 -0.43116 -0.41992 -0.41767 -0.40633 -0.40029 -0.39626 -0.39278 -0.39173 -0.38083 -0.37491 -0.36255 -0.34935 -0.32181 -0.31831 -0.31763 -0.31547 -0.31351 -0.31105 -0.00225 0.02740 0.02981 0.03240 0.06433 0.08055 0.08934 0.09410 0.11252 0.12329 0.13363 0.13878 0.14626 0.14969 0.15234 0.15878 0.16897 0.17349 0.17729 0.19140 0.19527 0.20036 0.20494 0.21126 0.21994 0.22808 0.23836 0.23878 0.24669 0.25290 0.25516 0.25745 0.26497 0.26767 0.27182 0.28333 0.28638 0.29028 0.29591 0.31211 0.31496 0.32057 0.33255 0.34874 0.35496 0.36780 0.38703 0.39973 0.41248 0.42559 0.43636 0.43916 0.44771 0.46065 0.47811 0.49265 0.50110 0.50518 0.51658 0.52128 0.53391 0.54917 0.55402 0.56359 0.57499 0.57859 0.59646 0.60511 0.61301 0.61676 0.62656 0.63624 0.65139 0.65565 0.66111 0.67664 0.69463 0.70096 0.72323 0.72838 0.73694 0.75598 0.76094 0.77626 0.80623 0.80693 0.82131 0.83561 0.84837 0.86759 0.87394 0.88750 0.89769 0.91520 0.92733 0.94173 0.94485 0.96143 0.97461 0.97695 0.99598 0.99730 1.00318 1.00976 1.01682 1.02167 1.03072 1.04206 1.04921 1.05533 1.06403 1.07336 1.08113 1.09568 1.10250 1.11660 1.12504 1.13168 1.14290 1.16217 1.16685 1.17351 1.18452 1.19244 1.20463 1.21602 1.22701 1.23413 1.24056 1.26296 1.26582 1.27118 1.28403 1.29791 1.31097 1.32414 1.33482 1.33957 1.35357 1.36217 1.37008 1.37735 1.38536 1.40057 1.41491 1.42188 1.43292 1.43918 1.45640 1.45769 1.47472 1.48149 1.50961 1.51066 1.51950 1.54858 1.55220 1.57445 1.59929 1.60614 1.61350 1.62818 1.63612 1.64298 1.66939 1.68320 1.71637 1.73025 1.74294 1.76763 1.77150 1.80428 1.81647 1.85327 1.87246 1.90512 1.94494 1.96184 1.99536 2.00904 2.03722 2.06897 2.10750 2.14890 2.16233 2.19260 2.20841 2.22431 2.27369 2.28455 2.30175 2.31246 2.35074 2.43207 2.51436 2.54835 2.57089 2.67106 2.67958 2.69430 2.72583 2.73535 2.75753 2.77148 2.79348 2.80769 2.82640 2.84388 2.88426 2.88698 2.90275 3.02032 3.08795 3.12470 3.13653 3.14771 3.16485 3.18471 3.22220 3.23609 3.26931 3.27176 3.28463 3.30621 3.32898 3.34257 3.36970 3.37937 3.40107 3.40686 3.43072 3.45762 3.46444 3.49046 3.50428 3.51401 3.51725 3.55006 3.56694 3.58498 3.60533 3.61448 3.65675 3.80640 3.82546 3.85334 3.88065 3.92644 3.96395 3.98571 4.00209 4.05654 4.09167 4.11560 4.12602 4.14123 4.17342 4.18035 4.18253 4.22991 4.23531 4.27675 4.31908 4.33852 4.34744 4.35922 4.40311 4.64299 4.64937 4.65553 4.66480 4.66846 4.68287 4.69436 4.72736 4.73368 4.73925 4.74743 4.76199 4.78247 4.79261 4.81323 4.84714 4.85504 4.88515 4.89739 4.90179 4.91531 4.92928 4.95554 4.99571 5.00214 5.01478 5.01919 5.02625 5.03185 5.03924 5.05551 5.06456 5.09982 5.13991 5.15370 5.16664 5.19175 5.19680 5.21456 5.23035 5.24565 5.25884 5.27186 5.28214 5.31675 5.32859 5.34507 5.35262 5.36665 5.37186 5.37917 5.39258 5.40233 5.41958 5.44109 5.46151 5.46748 5.49504 5.50344 5.55073 5.55742 5.59632 5.60274 5.61236 5.61593 5.63205 5.63872 5.65158 5.69509 5.70406 5.72914 5.76766 5.80086 5.82375 5.82873 5.86068 5.89743 5.93883 5.98678 6.12766 6.42340 6.44389 6.49593 6.50264 6.53345 6.57949 6.65392 6.65923 6.66021 6.66361 6.68319 6.71670 6.72098 6.75195 6.80533 6.86332 6.87758 6.92337 6.94160 6.94857 6.98290 6.99693 7.00521 7.01831 7.03539 7.05562 7.07200 7.09167 7.11236 7.11426 7.13612 7.15826 7.23941 7.33148 7.36065 7.39801 7.42068 7.43369 7.65064 8.05237 8.07010 14.33584 14.35506 14.35812 14.37286 14.37892 14.38357 14.38684 14.39327 14.40199 14.40919 14.41524 14.44104 14.45969 14.46131 14.47494 14.48981 14.52120 14.58302 14.64659 14.68070 14.68262 14.70275 14.71271 14.71546 15.00596 15.06765 15.09288 15.09713 15.09878 15.10032 15.99737 19.33659 19.35209 19.36926 19.37361 19.37969 19.40151 19.40622 19.41491 19.44650 19.46460 19.52289 19.56660 19.58833 19.62961 19.65201 50.01318 50.02700 50.05111 50.05612 50.07093 50.19065 67.00214 67.06420 67.07175 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 B F F F O H H H H O H O H H H O H O H O H 1.345036 -0.518127 -0.510686 -0.577070 -0.990764 0.304089 0.370858 0.486965 0.482781 -0.807418 0.373951 -0.776802 0.354825 0.431912 0.402115 -0.799332 0.306707 -0.826802 0.448632 -0.793376 0.292507 -1.00000 -4.4195 2.2657 -2.7149 5.6600 -89.4854 -84.7862 -72.1768 -9.1603 0.3603 0.1582 -7.3359 -2.6368 9.9727 -9.1603 0.3603 0.1582 -85.4315 -9.2984 -28.9934 -23.3922 11.9945 -5.7608 29.6569 -3.7975 10.0961 -1.2532 -1448.2269 -931.8337 -506.6862 -206.4725 29.5209 -77.0373 27.6542 -4.7469 -4.6519 -522.4566 -365.9721 -218.5781 -9.0234 27.6847 5.2837 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-020 LAMSABHI 29-Jun-2023 0 Single Point acidity/ CONF57 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1821951 RMSD=6.600e-09 Dipole=-1.7387702,0.8913848,-1.06813 Quadrupole=-5.4540852,-1.9603627,7.4144478,-6.8104386,0.2678853,0.1176127 PG=C01 [X(B1F3H11O6)] 0 1.312326 -0.922577 -0.236627 0 0.258776 -1.857442 -0.518772 0 1.276186 -0.625027 1.155566 0 2.53745 -1.567445 -0.53551 0 1.145405 0.313094 -0.963383 0 1.219797 0.188537 -1.916864 0 -1.16777 1.514217 0.713056 0 2.016842 1.776736 -0.306098 0 -2.416589 1.152493 -0.998171 0 -2.416558 -1.486138 0.348186 0 -1.526257 -1.69569 0.020382 0 -1.233135 0.305047 2.179357 0 -0.315234 0.030703 2.02337 0 -2.750736 -0.812906 -0.28201 0 -1.748975 -0.337614 1.647575 0 2.419779 2.58674 0.066771 0 1.677678 3.050316 0.473197 0 -1.032749 1.908119 -0.172184 0 -0.274131 1.39686 -0.522137 0 -3.129334 0.594792 -1.38928 0 -3.955218 1.025234 -1.136454