Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF76 water EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5809,.8079,.534;.3971,.3278,1.835;.6044,2.1945,.531;1.7642,.2948,.0145;-.5897,.3644,-.2937;-.6341,-.6632,-.497;-.6851,.8615,-1.1966;2.2675,1.3964,-2.4689;-2.4498,-3.6501,1.0683;-.8238,-.9625,2.7551;-.7696,1.551,-2.5091;.1669,1.8009,-2.7008;-.7035,-2.0587,-.8502;-1.0051,-2.6119,-.0767;-1.2307,2.3866,-2.3744;.1933,-2.3526,-1.0454;-1.5097,-3.495,1.204;-1.4652,-2.8582,1.9532;1.8395,2.172,-2.8481;1.958,2.8521,-2.176;-1.3223,-1.6613,3.1968;-.699,-2.0307,3.8312; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237510/Gau-20774.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237510/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF7 #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 6Agua-BF3 CONF76 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 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 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 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 -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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3989 1.3867 1.3905 1.5007 1.0485 1.0351 1.4411 1.485 0.9635 0.9624 0.9654 0.988 0.9638 1.7195 0.9977 0.9637 1.6354 0.9842 1.7319 0.9635 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 110.3275 109.4321 107.9989 110.7197 107.9068 110.4063 115.4428 114.2739 107.3143 103.5896 107.8322 105.1456 111.1917 107.4683 105.6203 106.1401 104.8225 103.4633 102.9874 103.828 102.2528 102.3763 104.1705 105.1479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 8 1 2 1 10 8 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.9292 173.2877 179.2486 175.8746 179.471 178.9034 179.6733 179.3168 180.2467 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -69.9546 164.8694 170.7813 45.6052 49.6559 -75.5202 26.9189 -84.155 -101.5223 147.4038 76.1681 -39.5765 -155.8063 88.4491 36.4591 -70.2463 148.2593 41.5539 98.9722 -10.9426 -144.8065 105.2787 -122.2981 129.4887 -11.7536 -119.9668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 652.5941089739 22 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= 292 RedAO= T EigKep= 2.50D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 40 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00174 0.00224 0.00269 0.00520 0.00654 0.01295 0.01481 0.01636 0.01906 0.02127 0.02449 0.02547 0.03025 0.03153 0.03581 0.03917 0.04250 0.04815 0.05401 0.06003 0.06705 0.06940 0.07411 0.07769 0.08239 0.09064 0.09378 0.09775 0.10956 0.11689 0.11977 0.12535 0.12670 0.14675 0.15756 0.15901 0.16396 0.18156 0.23019 0.24881 0.28124 0.33620 0.38723 0.40620 0.41008 0.42945 0.45795 0.49599 0.50129 0.52475 0.54603 0.54662 0.54771 0.54781 0.55044 0.55640 0.60145 0.76525 1.83616 -4.59655424e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.66092 2.63326 2.67385 2.82107 1.95405 1.93547 2.83001 2.90962 1.83601 1.82410 1.83612 1.86453 1.82570 3.34133 1.87451 1.82544 3.23357 1.86039 3.35285 1.82484 1.82490 1.94289 1.90220 1.87940 1.91929 1.88973 1.93014 2.01842 1.99519 1.91203 1.77087 1.91879 1.84603 1.89491 1.92686 1.84844 1.92915 1.84011 1.78366 1.68812 1.83216 1.95467 1.80257 1.83022 1.93537 3.14440 3.08601 2.92284 3.08567 3.01465 3.09185 3.12921 3.01418 3.09735 3.17001 -0.93927 3.09887 -3.04191 0.99623 1.13738 -1.10766 0.48390 -1.45860 -1.79154 2.54915 1.47033 -0.55624 -2.51237 1.74424 -0.05564 -1.93345 1.91327 0.03545 1.73474 -0.20545 -2.48883 1.85416 -2.39819 1.94857 -0.39451 -2.33093 -0.00000 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 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 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00007 0.00005 -0.00007 0.00003 0.00004 -0.00016 -0.00025 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00024 -0.00003 0.00000 0.00001 -0.00002 0.00019 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00006 0.00003 -0.00002 -0.00011 0.00003 0.00019 0.00008 -0.00028 -0.00002 0.00001 -0.00010 -0.00001 -0.00032 0.00008 0.00021 -0.00015 -0.00003 -0.00043 0.00003 0.00002 -0.00006 0.00015 -0.00008 -0.00001 0.00015 -0.00013 -0.00000 0.00033 -0.00011 -0.00000 0.00003 0.00015 -0.00006 0.00012 -0.00008 0.00018 -0.00002 0.00029 0.00043 0.00019 0.00033 -0.00040 -0.00036 -0.00031 -0.00028 -0.00045 -0.00027 -0.00075 -0.00056 0.00001 -0.00009 -0.00007 -0.00017 0.00066 0.00067 0.00040 0.00041 -0.00006 0.00007 0.00005 -0.00007 0.00003 0.00004 -0.00016 -0.00025 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00024 -0.00003 0.00000 0.00001 -0.00002 0.00019 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00006 0.00003 -0.00002 -0.00011 0.00003 0.00019 0.00008 -0.00028 -0.00002 0.00001 -0.00010 -0.00001 -0.00032 0.00008 0.00021 -0.00015 -0.00003 -0.00043 0.00003 0.00002 -0.00006 0.00015 -0.00008 -0.00001 0.00015 -0.00013 -0.00000 0.00033 -0.00011 -0.00000 0.00003 0.00015 -0.00006 0.00012 -0.00008 0.00018 -0.00002 0.00029 0.00043 0.00019 0.00033 -0.00040 -0.00036 -0.00031 -0.00028 -0.00045 -0.00027 -0.00075 -0.00056 0.00001 -0.00009 -0.00007 -0.00017 0.00066 0.00067 0.00040 0.00041 2.66086 2.63332 2.67390 2.82101 1.95407 1.93552 2.82985 2.90937 1.83602 1.82409 1.83613 1.86452 1.82571 3.34157 1.87448 1.82545 3.23358 1.86037 3.35303 1.82485 1.82491 1.94288 1.90222 1.87942 1.91923 1.88976 1.93013 2.01831 1.99522 1.91222 1.77095 1.91851 1.84601 1.89492 1.92675 1.84843 1.92884 1.84019 1.78386 1.68796 1.83213 1.95424 1.80260 1.83024 1.93530 3.14456 3.08593 2.92282 3.08582 3.01452 3.09185 3.12954 3.01406 3.09735 3.17004 -0.93912 3.09881 -3.04179 0.99615 1.13757 -1.10768 0.48419 -1.45817 -1.79135 2.54948 1.46994 -0.55660 -2.51268 1.74397 -0.05609 -1.93373 1.91252 0.03488 1.73475 -0.20554 -2.48890 1.85399 -2.39753 1.94924 -0.39410 -2.33052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.001279 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.298274e-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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.4081 1.3935 1.4149 1.4928 1.034 1.0242 1.4976 1.5397 0.9716 0.9653 0.9716 0.9867 0.9661 1.7682 0.9919 0.966 1.7111 0.9845 1.7742 0.9657 0.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 111.3195 108.9879 107.6815 109.9673 108.2735 110.5891 115.647 114.316 109.5512 101.4632 109.9388 105.7697 108.5704 110.4007 105.9079 110.5322 105.4305 102.1959 96.7219 104.975 111.9944 103.2797 104.8641 110.8883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 17 5 5 11 13 6 7 12 14 18 6 7 12 14 13 11 19 17 21 13 11 19 17 10 8 1 2 1 10 8 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.1611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.8156 167.4661 176.7959 172.7268 177.1499 179.2905 172.6995 177.4653 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -53.8162 177.5524 -174.2887 57.0799 65.1672 -63.4641 27.7253 -83.5715 -102.6478 146.0554 84.2439 -31.8701 -143.9483 99.9377 -3.1877 -110.7787 109.6221 2.0311 99.3933 -11.7716 -142.5997 106.2355 -137.4062 111.6449 -22.6035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0197504632 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5809,.8079,.534;.3971,.3278,1.835;.6044,2.1945,.531;1.7642,.2948,.0145;-.5897,.3644,-.2937;-.6341,-.6632,-.497;-.6851,.8615,-1.1966;2.2675,1.3964,-2.4689;-2.4498,-3.6501,1.0683;-.8238,-.9625,2.7551;-.7696,1.551,-2.5091;.1669,1.8009,-2.7008;-.7035,-2.0587,-.8502;-1.0051,-2.6119,-.0767;-1.2307,2.3866,-2.3744;.1933,-2.3526,-1.0454;-1.5097,-3.495,1.204;-1.4652,-2.8582,1.9532;1.8395,2.172,-2.8481;1.958,2.8521,-2.176;-1.3223,-1.6613,3.1968;-.699,-2.0307,3.8312; 0.000000 1.398934 0.000000 1.386742 2.286459 0.000000 1.390484 2.277005 2.284932 0.000000 1.500711 2.346609 2.335581 2.375027 0.000000 2.168757 2.735654 3.279778 2.632733 1.048512 0.000000 2.144909 3.262920 2.534598 2.790506 1.035062 1.678307 0.000000 3.494027 4.812935 3.521662 2.762975 3.736303 4.068149 3.259233 0.000000 5.417096 4.951399 6.616336 5.867762 4.629451 3.829954 5.347762 7.760957 0.000000 3.168731 2.000462 4.117348 3.973624 3.333274 3.271340 4.354528 6.512353 3.565467 0.000000 3.411272 4.661449 3.397692 3.790377 2.519600 2.994958 1.485034 3.041295 6.532441 5.833741 0.000000 3.409030 4.774615 3.284945 3.491812 2.903447 3.401520 1.967494 2.151741 7.125109 6.195539 0.988029 0.000000 3.432656 3.757249 4.659129 3.517941 2.488813 1.441148 2.940702 4.835799 3.043487 3.770167 3.973209 4.367959 0.000000 3.818859 3.776588 5.104991 4.015751 3.013029 2.027741 3.663475 5.700843 2.115644 3.282136 4.827227 5.266194 0.997666 0.000000 3.772673 4.960607 3.441797 4.364862 2.971400 3.630669 2.002711 3.636849 7.055500 6.139500 0.963806 1.550074 4.728800 5.505925 0.000000 3.554389 3.939916 4.830101 3.255720 2.925823 1.959426 3.335379 4.514896 3.624494 4.172594 4.278779 4.471367 0.963675 1.562611 5.123854 0.000000 4.830573 4.318261 6.106701 5.147393 4.240828 3.417451 5.041980 7.189124 0.962423 3.047899 6.308490 6.790078 2.632992 1.635423 6.890240 3.043838 0.000000 4.431853 3.692235 5.642278 4.912151 4.025008 3.392983 4.936195 7.182638 1.542614 2.155954 6.311702 6.784635 3.013063 2.095917 6.803751 3.463790 0.984243 0.000000 3.857836 5.235735 3.597780 3.423980 3.961390 4.436691 3.289067 0.963547 8.223886 6.950765 2.703264 1.719550 5.325086 6.217525 3.113883 5.141150 7.729839 7.699079 0.000000 3.663198 4.989686 3.097189 3.372779 4.027653 4.679235 3.450718 1.516728 8.498981 6.826784 3.040301 2.142039 5.740811 6.560664 3.228579 5.610830 7.983385 7.834293 0.963471 0.000000 4.100024 2.960982 5.068130 4.845673 4.101739 3.887691 5.106145 7.371371 3.123619 0.965425 6.571328 6.999064 4.113268 3.423436 6.887119 4.557531 2.714481 1.731869 7.825066 7.745875 0.000000 4.535144 3.278504 5.517445 5.103204 4.771118 4.539550 5.800319 7.761218 3.649839 1.521427 7.282404 7.622222 4.681449 3.962682 7.635754 4.967954 3.114985 2.190551 8.289677 8.184602 0.963053 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4854,-1.0117,.0845;.7219,-1.7185,.0786;-1.4704,-1.7352,-.5707;-.8602,-.7474,1.3972;-.2762,.2697,-.6681;.3361,.9761,-.1933;-1.1512,.7523,-.938;-3.3481,.4533,1.4509;4.0406,1.9228,-.4148;2.6258,-1.3499,-.4123;-2.4189,1.4522,-1.2672;-3.041,1.1499,-.5616;1.123,1.999,.4482;2.0963,1.7837,.4076;-2.7617,1.0732,-2.0844;.895,1.9947,1.3845;3.6865,1.412,.32;3.6869,.4804,.0024;-3.9783,.4964,.7233;-4.082,-.4228,.4538;3.5651,-1.1621,-.5329;3.9994,-1.6826,.1511; 1.2169780 0.4741995 0.3972738 -24.64908 -24.64507 -24.64349 -19.15170 -19.14188 -19.13749 -19.13658 -19.13505 -19.12737 -6.86099 -1.20771 -1.16272 -1.15988 -1.05672 -1.03672 -1.03211 -1.02478 -1.01699 -1.00737 -0.58847 -0.57327 -0.54631 -0.54518 -0.54292 -0.54177 -0.53614 -0.53011 -0.50911 -0.49969 -0.44583 -0.43241 -0.42475 -0.42295 -0.41515 -0.40723 -0.40656 -0.39366 -0.39176 -0.38254 -0.37248 -0.36182 -0.34080 -0.33569 -0.33292 -0.33130 -0.32799 -0.00641 0.01159 0.02781 0.03230 0.06140 0.06683 0.08748 0.10344 0.11014 0.11744 0.12093 0.13187 0.13764 0.14578 0.15114 0.15577 0.15918 0.16599 0.17233 0.17754 0.18748 0.18931 0.19414 0.19863 0.21665 0.21967 0.22877 0.23547 0.24461 0.25294 0.25490 0.26365 0.26870 0.27817 0.28384 0.28607 0.29016 0.29716 0.30742 0.30992 0.31977 0.32033 0.32719 0.34193 0.34578 0.35819 0.36521 0.37839 0.38411 0.38949 0.41063 0.42372 0.45397 0.46767 0.49726 0.50108 0.50982 0.51729 0.52825 0.54088 0.54711 0.54972 0.56491 0.57668 0.60426 0.61886 0.62716 0.64549 0.65416 0.68435 0.70049 0.75857 0.91687 0.92024 0.94833 0.95354 0.96228 0.97197 0.97734 0.98412 0.99848 1.00842 1.01450 1.02292 1.03108 1.06047 1.07577 1.09221 1.10639 1.11456 1.12972 1.16561 1.21212 1.24383 1.25037 1.26644 1.27858 1.29081 1.30317 1.31334 1.31804 1.34208 1.34641 1.36111 1.36597 1.37113 1.38800 1.39532 1.40087 1.41418 1.41758 1.43230 1.44014 1.44577 1.46456 1.48719 1.49328 1.51152 1.56202 1.58008 1.58143 1.60226 1.61954 1.63220 1.65115 1.65552 1.67891 1.73063 1.75004 1.77093 1.77615 1.80201 1.88465 1.96861 1.99322 1.99814 2.00395 2.01956 2.03080 2.03374 2.04558 2.07981 2.11227 2.19562 2.27688 2.29612 2.31322 2.33639 2.36644 2.38160 2.40482 2.41807 2.59039 2.60031 2.62001 2.65389 2.65786 2.67277 2.71809 2.75343 2.78925 2.81157 2.82738 2.90151 3.07672 3.08720 3.09072 3.10246 3.12456 3.13057 3.13645 3.15994 3.17583 3.22071 3.23714 3.28967 3.29477 3.30640 3.31659 3.31732 3.34374 3.46273 3.56517 3.63896 3.69039 3.69849 3.73620 3.77362 3.79882 3.80241 3.80584 3.82247 3.83362 3.84457 3.86813 3.88644 3.89030 3.90418 3.90635 3.93380 3.94615 3.96934 3.97806 4.10178 4.25939 4.27618 4.39800 4.64653 4.66441 4.98068 4.98973 4.99210 4.99493 5.01059 5.10670 5.34484 5.37304 5.38232 5.39596 5.41718 5.59020 5.59473 5.62808 5.65500 5.66370 5.68187 5.83648 6.29616 6.32039 6.36751 6.37422 6.41752 6.43555 6.44703 6.58158 6.65335 14.57277 49.86570 49.87387 49.89845 49.90674 49.93713 49.95980 66.82954 66.83378 66.84570 1-A. 0.4168 2.1751 0.1565 2.2202 -47.8137 -69.8544 -57.6191 2.5140 4.2047 -2.2636 10.6153 -11.4253 0.8100 2.5140 4.2047 -2.2636 23.6177 -10.1956 -4.4858 29.4875 -31.5641 -18.3490 -21.8254 12.7554 11.1242 -16.4269 -2110.7711 -749.6915 -225.9711 102.0058 62.7589 15.7575 1.5826 37.3447 2.2529 -434.6256 -383.8239 -155.2019 -115.2713 -18.3869 -1.2537 0 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;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7042,.6823,.4735;.8085,-.132,1.6175;.4996,2.0168,.8185;1.8886,.5569,-.2904;-.4776,.2148,-.3096;-.4876,-.7915,-.547;-.672,.7671,-1.1499;1.9989,1.6318,-1.8616;-2.5993,-3.6214,1.1203;-.6192,-.8708,2.5566;-.8781,1.5982,-2.4296;.0423,1.8994,-2.6182;-.5745,-2.2448,-.8979;-.9647,-2.733,-.1276;-1.3797,2.3983,-2.2256;.309,-2.6139,-1.0253;-1.6559,-3.4676,1.2547;-1.6006,-2.7467,1.9229;1.7979,2.0967,-2.6907;2.0658,3.0113,-2.5352;-1.3424,-1.3533,2.9904;-.9788,-1.6332,3.8401; 0.000000 1.408097 0.000000 1.393459 2.313266 0.000000 1.414940 2.298109 2.300079 0.000000 1.492847 2.342699 2.339838 2.390874 0.000000 2.152695 2.607671 3.275064 2.744101 1.034037 0.000000 2.129970 3.264841 2.609442 2.709155 1.024209 1.681389 0.000000 2.833878 4.078334 3.095086 1.906956 3.248071 3.712612 2.896191 0.000000 5.463817 4.902650 6.440775 6.291951 4.611136 3.904768 5.303556 7.591529 0.000000 2.915940 1.861665 3.551175 4.053682 3.068217 3.107440 4.052705 5.713001 3.681032 0.000000 3.430879 4.713566 3.553022 3.649027 2.562917 3.067178 1.539704 2.932801 6.542787 5.570073 0.000000 3.387963 4.759750 3.468998 3.260368 2.904796 3.436864 1.986967 2.114827 7.171736 5.906825 0.986669 0.000000 3.476233 3.564290 4.718207 3.779595 2.530887 1.497577 3.024076 4.751792 3.172962 3.718050 4.148138 4.529338 0.000000 3.848508 3.599265 5.059655 4.357836 2.993351 2.042763 3.658158 5.553501 2.240166 3.285166 4.905736 5.355088 0.991948 0.000000 3.817423 5.095141 3.597811 4.221105 3.041782 3.713328 2.078130 3.483575 6.994225 5.842558 0.966120 1.557251 4.895902 5.559194 0.000000 3.642504 3.659758 4.987948 3.617851 3.022062 2.045582 3.522725 4.645560 3.751900 4.090254 4.596018 4.793652 0.965983 1.562804 5.423571 0.000000 4.837549 4.163028 5.908887 5.580901 4.170778 3.431060 4.968221 7.005182 0.965274 3.084365 6.311965 6.832858 2.701495 1.711131 6.826231 3.128545 0.000000 4.378463 3.568407 5.321804 5.290211 3.875014 3.340925 4.759388 6.815447 1.551333 2.209982 6.192276 6.701282 3.043272 2.146837 6.612872 3.515092 0.984477 0.000000 3.634449 4.950479 3.742562 2.853244 3.793325 4.261576 3.200332 0.971573 8.158179 6.494844 2.734587 1.768158 5.262287 6.126006 3.225602 5.213505 7.645671 7.502926 0.000000 4.041110 5.357837 3.832660 3.330910 4.386650 4.993446 3.801414 1.536660 8.894863 6.943078 3.267264 2.310373 6.105680 6.926616 3.513286 6.083559 8.377968 8.153024 0.965665 0.000000 3.829755 2.828885 4.412227 4.985130 3.754606 3.682349 4.699836 6.604371 3.197116 0.971635 6.189002 6.629807 4.062464 3.430488 6.425198 4.521311 2.753421 1.774250 7.351159 7.822918 0.000000 4.419082 3.223036 4.963736 5.484475 4.570217 4.494074 5.545894 7.213699 3.738502 1.535593 7.054228 7.431858 4.794422 4.117327 7.294353 5.127612 3.241579 2.302681 8.017152 8.454949 0.965697 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5145,-.9575,.1575;.7065,-1.5272,.5666;-1.187,-1.7887,-.7362;-1.3183,-.7233,1.2981;-.2051,.326,-.5393;.3767,.9951,-.0073;-1.0254,.8095,-.9165;-3.0586,-.0138,.9746;4.172,1.7756,-.4908;2.3221,-1.4037,-.3503;-2.3008,1.5175,-1.4091;-2.9703,1.1868,-.7641;1.2391,1.9946,.6999;2.1896,1.7523,.5522;-2.5648,1.1611,-2.2675;1.0985,1.9452,1.6543;3.7908,1.2475,.2217;3.6515,.3517,-.162;-3.8074,.5044,.6359;-4.4681,-.151,.3781;3.1929,-1.2564,-.7552;3.7613,-1.9385,-.3753; 1.1983542 0.4905295 0.4173621 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 1.63970935e-01 8.55751746e-01 6.15702420e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.006878825 -0.002406123 -0.004039366 -0.002870759 -0.004835722 0.008968115 0.000029528 0.009400545 -0.000740588 0.008430293 -0.003696378 -0.004671784 -0.001258513 -0.000911451 -0.000889271 0.000810808 0.004186682 0.001755118 0.001031107 -0.001011165 0.003888635 0.001865872 -0.003312534 0.001179727 -0.003247230 -0.001563294 -0.000465031 0.002626305 0.004619226 -0.002913052 -0.000885096 -0.000582322 -0.002502798 0.000647877 0.000262924 -0.000481380 -0.001061072 -0.001670039 -0.001462616 0.000115313 -0.000029616 -0.000391342 -0.001893341 0.002208495 -0.000178985 0.002403664 -0.001099327 -0.001066171 0.001226509 -0.001482729 -0.000131620 0.000044505 0.000883433 0.001576895 -0.000986407 0.000241463 -0.002437940 0.000748387 0.003123527 0.001890355 -0.002330744 -0.001038208 0.000246812 0.001431818 -0.001287387 0.002866288 0.009400545 0.002917291 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588332894729 -783.588334242934 -0.000001348206 -783.588334244191 -0.000000001257 -783.588334257986 -0.000000013795 -783.588334258205 -0.000000000218 -783.588334258231 -0.000000000026 -783.588334258 6 7.810587143449e+02 -3.172976346283e+03 9.514870641765e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT29480.800S Wed Oct 12 19:37:24 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.958286 -0.442300 -0.409788 -0.415126 -0.943224 0.590748 0.579442 0.305882 0.322814 0.367661 -0.765483 0.449017 -0.786013 0.490701 0.330872 0.325510 -0.758414 0.439523 -0.583889 0.302528 -0.678903 0.320154 -0.00000 -24.65815 -24.65458 -24.65058 -19.16617 -19.13786 -19.13661 -19.13486 -19.13307 -19.12665 -6.87377 -1.21221 -1.16976 -1.16564 -1.06669 -1.03100 -1.02724 -1.02103 -1.01553 -1.00678 -0.59758 -0.58598 -0.55267 -0.54764 -0.54357 -0.53849 -0.53375 -0.52748 -0.51388 -0.50279 -0.44418 -0.43370 -0.42986 -0.42395 -0.41583 -0.41075 -0.40516 -0.39728 -0.39468 -0.38346 -0.37950 -0.36956 -0.34365 -0.33578 -0.33039 -0.32969 -0.32707 -0.00494 0.01381 0.02798 0.03167 0.06222 0.06926 0.08812 0.10277 0.10967 0.11833 0.12197 0.13533 0.13799 0.14631 0.14896 0.15945 0.16364 0.16868 0.17173 0.17938 0.18835 0.19199 0.19840 0.20260 0.20913 0.21847 0.22922 0.23074 0.24098 0.25350 0.25523 0.25843 0.26613 0.27434 0.27708 0.28070 0.28276 0.29269 0.29784 0.30738 0.31306 0.31827 0.33194 0.33895 0.34753 0.35506 0.36652 0.36960 0.37492 0.38035 0.41618 0.42763 0.46178 0.47657 0.49352 0.49865 0.50604 0.51479 0.52963 0.53437 0.53638 0.56007 0.56790 0.57476 0.59350 0.61651 0.63226 0.64188 0.66184 0.68822 0.69297 0.75648 0.91187 0.93783 0.94604 0.95047 0.96265 0.97832 0.98707 0.98935 1.00073 1.01368 1.02478 1.03392 1.04186 1.06983 1.08218 1.08600 1.10225 1.11090 1.12824 1.17686 1.22384 1.23519 1.24344 1.26639 1.27153 1.28674 1.29497 1.31112 1.32053 1.33042 1.34606 1.35732 1.36783 1.36850 1.37757 1.38178 1.39011 1.40178 1.40632 1.41525 1.42766 1.45032 1.45792 1.47082 1.50414 1.51483 1.53621 1.56167 1.58232 1.59481 1.61425 1.62845 1.63814 1.64909 1.68714 1.73547 1.75698 1.76509 1.77191 1.80724 1.87738 1.93925 1.97731 2.00095 2.01624 2.01695 2.02970 2.04003 2.04738 2.10231 2.17497 2.24037 2.27124 2.29886 2.30580 2.32857 2.35744 2.37412 2.38911 2.42186 2.58013 2.59419 2.59836 2.61713 2.65506 2.69236 2.70690 2.72844 2.75056 2.77003 2.81686 2.89644 3.08093 3.08679 3.09129 3.09618 3.11290 3.12922 3.13600 3.15607 3.17616 3.20317 3.23961 3.25431 3.29001 3.29707 3.30612 3.32639 3.33611 3.45782 3.58651 3.66117 3.69001 3.70414 3.72579 3.76932 3.79142 3.79467 3.80296 3.81063 3.82716 3.84285 3.87228 3.87657 3.88557 3.89067 3.90462 3.91870 3.94587 3.95113 3.96716 4.08112 4.23115 4.25616 4.37799 4.63281 4.65322 4.97846 4.99203 4.99517 4.99929 5.00178 5.08966 5.34310 5.37033 5.37924 5.40100 5.41012 5.53895 5.61387 5.63234 5.64852 5.65353 5.66338 5.78227 6.29820 6.31139 6.36564 6.39741 6.41818 6.43780 6.45828 6.57988 6.69065 14.53678 49.86365 49.86707 49.88250 49.89687 49.92502 49.94883 66.82000 66.83204 66.84764 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 B F F F O H H H H H O H O H H H O H O H O H 0.934994 -0.410586 -0.397139 -0.412314 -0.908882 0.594176 0.588772 0.316159 0.323621 0.347026 -0.751596 0.434938 -0.757355 0.455131 0.332084 0.323949 -0.750088 0.431194 -0.650116 0.319513 -0.688531 0.325047 -0.00000 1.85505792e-01 4.33509327e-01 -5.90904463e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4715 1.1019 -1.5019 1.9215 -40.9792 -68.9257 -59.3156 2.5779 5.8848 -2.5746 15.4276 -12.5189 -2.9087 2.5779 5.8848 -2.5746 -21.0708 -19.9184 -6.9746 39.6080 -38.5222 -43.2998 -12.8535 16.1396 7.4990 -4.0819 -1608.6016 -725.3562 -250.1419 75.5181 -8.8783 -1.6720 4.2031 71.1901 -3.7572 -392.2703 -397.6366 -160.9788 -93.7494 -21.4396 13.7968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5883343 4.921E-9 1.395E-5 -2.2918296,6.7852924,-4.4934627,1.8044594,-1.3680566,-9.8510907 C01 [X(B1F3H12O6)] -0.7322068 -0.0321308 -0.1853418 -0.000010036 -0.000028853 0.000008704 -0.000026556 0.000013423 0.000003840 -0.000027340 0.000037074 -0.000003064 0.000001723 0.000015230 0.000008160 -0.000002948 0.000004696 -0.000022997 0.000012179 -0.000015828 0.000020796 -0.000002143 -0.000003371 -0.000009393 0.000005662 -0.000003726 0.000022246 0.000010689 -0.000009866 -0.000019146 -0.000010994 0.000018201 -0.000003305 0.000020187 -0.000014819 -0.000017455 0.000003025 -0.000010716 -0.000007864 0.000012117 -0.000005362 0.000000300 0.000013351 0.000000225 -0.000003560 -0.000002211 -0.000016957 -0.000015868 0.000030795 -0.000004707 0.000016757 0.000010216 0.000003423 0.000016709 -0.000000418 -0.000008793 0.000000095 0.000011752 -0.000002051 -0.000002422 -0.000002004 0.000011725 0.000002095 -0.000020135 0.000009527 -0.000000218 -0.000026911 0.000011525 0.000005590 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7042,.6823,.4735;.8085,-.132,1.6175;.4996,2.0168,.8185;1.8886,.5569,-.2904;-.4776,.2148,-.3096;-.4876,-.7915,-.547;-.672,.7671,-1.1499;1.9989,1.6318,-1.8616;-2.5993,-3.6214,1.1203;-.6192,-.8708,2.5567;-.8781,1.5982,-2.4296;.0423,1.8994,-2.6182;-.5745,-2.2448,-.8979;-.9647,-2.733,-.1276;-1.3797,2.3983,-2.2256;.309,-2.6139,-1.0253;-1.6559,-3.4676,1.2547;-1.6006,-2.7467,1.9229;1.7979,2.0967,-2.6907;2.0658,3.0113,-2.5352;-1.3424,-1.3533,2.9904;-.9788,-1.6332,3.8401; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF76 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7042,.6823,.4735;.8085,-.132,1.6175;.4996,2.0168,.8185;1.8886,.5569,-.2904;-.4776,.2148,-.3096;-.4876,-.7915,-.547;-.672,.7671,-1.1499;1.9989,1.6318,-1.8616;-2.5993,-3.6214,1.1203;-.6192,-.8708,2.5566;-.8781,1.5982,-2.4296;.0423,1.8994,-2.6182;-.5745,-2.2448,-.8979;-.9647,-2.733,-.1276;-1.3797,2.3983,-2.2256;.309,-2.6139,-1.0253;-1.6559,-3.4676,1.2547;-1.6006,-2.7467,1.9229;1.7979,2.0967,-2.6907;2.0658,3.0113,-2.5352;-1.3424,-1.3533,2.9904;-.9788,-1.6332,3.8401; Optimization 6Agua-BF3 CONF76 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 11 19 19 19 16 1 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 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 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 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/water/CONF76/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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.4081 1.3935 1.4149 1.4928 1.034 1.0242 1.4976 1.5397 0.9716 0.9653 0.9716 0.9867 0.9661 1.7682 0.9919 0.966 1.7111 0.9845 1.7742 0.9657 0.9657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 111.3195 108.9879 107.6815 109.9673 108.2735 110.5891 115.647 114.316 109.5512 101.4632 109.9388 105.7697 108.5704 110.4007 105.9079 110.5322 105.4305 102.1959 96.7219 104.975 111.9944 103.2797 104.8641 110.8883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 8 1 2 1 10 8 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.1611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.8156 167.4661 176.7959 172.7268 177.1499 179.2905 172.6995 177.4653 181.6283 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -53.8162 177.5524 -174.2887 57.0799 65.1672 -63.4641 27.7253 -83.5715 -102.6478 146.0554 84.2439 -31.8701 -143.9483 99.9377 -3.1877 -110.7787 109.6221 2.0311 99.3933 -11.7716 -142.5997 106.2355 -137.4062 111.6449 -22.6035 -133.5524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00097 0.00181 0.00206 0.00476 0.00533 0.00618 0.00719 0.00825 0.00917 0.01020 0.01079 0.01237 0.01335 0.01464 0.01625 0.01861 0.02074 0.02196 0.02314 0.02345 0.02485 0.02778 0.03181 0.03331 0.03402 0.03787 0.04049 0.04964 0.05967 0.06898 0.07134 0.07693 0.08289 0.08612 0.08880 0.09649 0.10149 0.13570 0.14625 0.18191 0.19733 0.27430 0.29006 0.33699 0.34009 0.35473 0.39547 0.43151 0.45304 0.46023 0.49221 0.49439 0.52403 0.52434 0.52526 0.52550 0.52638 0.74593 1.18654 Angle between quadratic step and forces= 71.12 degrees. 1 2 0.00106049 0.00000065 0.00000038 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.66092 2.63326 2.67385 2.82107 1.95405 1.93547 2.83001 2.90962 1.83601 1.82410 1.83612 1.86453 1.82570 3.34133 1.87451 1.82544 3.23357 1.86039 3.35285 1.82484 1.82490 1.94289 1.90220 1.87940 1.91929 1.88973 1.93014 2.01842 1.99519 1.91203 1.77087 1.91879 1.84603 1.89491 1.92686 1.84844 1.92915 1.84011 1.78366 1.68812 1.83216 1.95467 1.80257 1.83022 1.93537 3.14440 3.08601 2.92284 3.08567 3.01465 3.09185 3.12921 3.01418 3.09735 3.17001 -0.93927 3.09887 -3.04191 0.99623 1.13738 -1.10766 0.48390 -1.45860 -1.79154 2.54915 1.47033 -0.55624 -2.51237 1.74424 -0.05564 -1.93345 1.91327 0.03545 1.73474 -0.20545 -2.48883 1.85416 -2.39819 1.94857 -0.39451 -2.33093 -0.00000 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 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 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00012 0.00004 -0.00006 0.00005 0.00002 -0.00016 -0.00012 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00019 -0.00000 0.00002 0.00011 -0.00004 0.00062 0.00001 0.00000 0.00003 0.00001 0.00004 -0.00007 -0.00003 0.00002 -0.00003 0.00000 0.00030 0.00002 -0.00048 0.00003 -0.00062 -0.00007 -0.00003 -0.00135 0.00007 0.00097 -0.00005 0.00004 -0.00047 -0.00020 0.00006 -0.00002 0.00003 -0.00012 0.00002 0.00014 0.00011 -0.00009 0.00051 -0.00017 -0.00008 0.00023 0.00012 -0.00029 0.00008 -0.00033 0.00017 -0.00024 0.00043 0.00062 0.00012 0.00032 -0.00037 0.00007 -0.00008 0.00036 -0.00063 -0.00058 -0.00115 -0.00110 -0.00067 -0.00073 -0.00103 -0.00110 0.00203 0.00208 0.00101 0.00106 -0.00004 0.00012 0.00004 -0.00006 0.00005 0.00002 -0.00016 -0.00012 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00019 -0.00000 0.00002 0.00011 -0.00004 0.00062 0.00001 0.00000 0.00003 0.00001 0.00004 -0.00007 -0.00003 0.00002 -0.00003 0.00000 0.00030 0.00002 -0.00048 0.00003 -0.00062 -0.00007 -0.00003 -0.00135 0.00007 0.00097 -0.00005 0.00004 -0.00047 -0.00020 0.00006 -0.00002 0.00003 -0.00012 0.00002 0.00014 0.00011 -0.00009 0.00051 -0.00017 -0.00008 0.00023 0.00012 -0.00029 0.00008 -0.00033 0.00017 -0.00024 0.00043 0.00062 0.00012 0.00032 -0.00037 0.00007 -0.00008 0.00036 -0.00063 -0.00058 -0.00115 -0.00110 -0.00067 -0.00073 -0.00103 -0.00110 0.00203 0.00208 0.00101 0.00106 2.66087 2.63338 2.67388 2.82101 1.95409 1.93549 2.82985 2.90950 1.83604 1.82411 1.83614 1.86452 1.82572 3.34152 1.87451 1.82546 3.23368 1.86035 3.35347 1.82486 1.82491 1.94292 1.90221 1.87944 1.91922 1.88970 1.93016 2.01839 1.99519 1.91233 1.77089 1.91832 1.84606 1.89429 1.92679 1.84841 1.92780 1.84018 1.78463 1.68806 1.83220 1.95420 1.80237 1.83029 1.93535 3.14443 3.08590 2.92286 3.08581 3.01477 3.09176 3.12972 3.01400 3.09728 3.17024 -0.93915 3.09859 -3.04184 0.99590 1.13755 -1.10790 0.48433 -1.45797 -1.79142 2.54947 1.46997 -0.55617 -2.51245 1.74460 -0.05626 -1.93403 1.91212 0.03435 1.73407 -0.20619 -2.48987 1.85306 -2.39616 1.95065 -0.39350 -2.32986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.003752 0.001060 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.095542e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 656.8512131585 22 22 22 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) -0.0200752054 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.408097 0.000000 1.393459 2.313266 0.000000 1.414940 2.298109 2.300079 0.000000 1.492847 2.342699 2.339838 2.390874 0.000000 2.152695 2.607671 3.275064 2.744101 1.034037 0.000000 2.129970 3.264841 2.609442 2.709155 1.024209 1.681389 0.000000 2.833878 4.078334 3.095086 1.906956 3.248071 3.712612 2.896191 0.000000 5.463817 4.902650 6.440775 6.291951 4.611136 3.904768 5.303556 7.591529 0.000000 2.915940 1.861665 3.551175 4.053682 3.068217 3.107440 4.052705 5.713001 3.681032 0.000000 3.430879 4.713566 3.553022 3.649027 2.562917 3.067178 1.539704 2.932801 6.542787 5.570073 0.000000 3.387963 4.759750 3.468998 3.260368 2.904796 3.436864 1.986967 2.114827 7.171736 5.906825 0.986669 0.000000 3.476233 3.564290 4.718207 3.779595 2.530887 1.497577 3.024076 4.751792 3.172962 3.718050 4.148138 4.529338 0.000000 3.848508 3.599265 5.059655 4.357836 2.993351 2.042763 3.658158 5.553501 2.240166 3.285166 4.905736 5.355088 0.991948 0.000000 3.817423 5.095141 3.597811 4.221105 3.041782 3.713328 2.078130 3.483575 6.994225 5.842558 0.966120 1.557251 4.895902 5.559194 0.000000 3.642504 3.659758 4.987948 3.617851 3.022062 2.045582 3.522725 4.645560 3.751900 4.090254 4.596018 4.793652 0.965983 1.562804 5.423571 0.000000 4.837549 4.163028 5.908887 5.580901 4.170778 3.431060 4.968221 7.005182 0.965274 3.084365 6.311965 6.832858 2.701495 1.711131 6.826231 3.128545 0.000000 4.378463 3.568407 5.321804 5.290211 3.875014 3.340925 4.759388 6.815447 1.551333 2.209982 6.192276 6.701282 3.043272 2.146837 6.612872 3.515092 0.984477 0.000000 3.634449 4.950479 3.742562 2.853244 3.793325 4.261576 3.200332 0.971573 8.158179 6.494844 2.734587 1.768158 5.262287 6.126006 3.225602 5.213505 7.645671 7.502926 0.000000 4.041110 5.357837 3.832660 3.330910 4.386650 4.993446 3.801414 1.536660 8.894863 6.943078 3.267264 2.310373 6.105680 6.926616 3.513286 6.083559 8.377968 8.153024 0.965665 0.000000 3.829755 2.828885 4.412227 4.985130 3.754606 3.682349 4.699836 6.604371 3.197116 0.971635 6.189002 6.629807 4.062464 3.430488 6.425198 4.521311 2.753421 1.774250 7.351159 7.822918 0.000000 4.419082 3.223036 4.963736 5.484475 4.570217 4.494074 5.545894 7.213699 3.738502 1.535593 7.054228 7.431858 4.794422 4.117327 7.294353 5.127612 3.241579 2.302681 8.017152 8.454949 0.965697 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5145,-.9575,.1575;.7065,-1.5272,.5666;-1.187,-1.7887,-.7362;-1.3183,-.7233,1.2981;-.2051,.326,-.5393;.3767,.9951,-.0073;-1.0254,.8095,-.9165;-3.0586,-.0138,.9746;4.172,1.7756,-.4908;2.3221,-1.4037,-.3503;-2.3008,1.5175,-1.4091;-2.9703,1.1868,-.7641;1.2391,1.9946,.6999;2.1896,1.7523,.5522;-2.5648,1.1611,-2.2675;1.0985,1.9452,1.6543;3.7908,1.2475,.2217;3.6515,.3517,-.162;-3.8074,.5044,.6359;-4.4681,-.151,.3781;3.1929,-1.2564,-.7552;3.7613,-1.9385,-.3753; 1.1983542 0.4905295 0.4173621 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= 292 RedAO= T EigKep= 2.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588334258219 -783.588334258 1 7.810587127763e+02 -3.172976328107e+03 9.514870475696e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.11D+01 9.77D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.84D+00 1.53D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.59D-02 1.89D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 7.57D-05 9.93D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.51D-07 4.25D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.29D-10 1.21D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.02D-13 3.76D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 2.24D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.377 0.288 79.166 0.859 0.749 77.618 80.834 0.384 74.277 0.832 0.554 74.446 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5971.700S Wed Oct 12 19:49:52 2022 -24.65815 -24.65458 -24.65058 -19.16617 -19.13786 -19.13661 -19.13486 -19.13307 -19.12665 -6.87377 -1.21221 -1.16976 -1.16564 -1.06669 -1.03100 -1.02724 -1.02103 -1.01553 -1.00678 -0.59758 -0.58598 -0.55267 -0.54764 -0.54357 -0.53849 -0.53375 -0.52748 -0.51388 -0.50279 -0.44418 -0.43370 -0.42986 -0.42395 -0.41583 -0.41075 -0.40516 -0.39728 -0.39468 -0.38346 -0.37950 -0.36956 -0.34365 -0.33578 -0.33039 -0.32969 -0.32707 -0.00494 0.01381 0.02798 0.03167 0.06222 0.06926 0.08812 0.10277 0.10967 0.11833 0.12197 0.13533 0.13799 0.14631 0.14896 0.15945 0.16364 0.16868 0.17173 0.17938 0.18835 0.19199 0.19840 0.20260 0.20913 0.21847 0.22922 0.23074 0.24098 0.25350 0.25523 0.25843 0.26613 0.27434 0.27708 0.28070 0.28276 0.29269 0.29784 0.30738 0.31306 0.31827 0.33194 0.33895 0.34753 0.35506 0.36652 0.36960 0.37492 0.38035 0.41618 0.42763 0.46178 0.47657 0.49352 0.49865 0.50604 0.51479 0.52962 0.53437 0.53638 0.56007 0.56790 0.57476 0.59350 0.61651 0.63226 0.64188 0.66184 0.68822 0.69297 0.75648 0.91187 0.93783 0.94604 0.95047 0.96265 0.97832 0.98707 0.98935 1.00073 1.01368 1.02478 1.03392 1.04186 1.06983 1.08218 1.08600 1.10225 1.11090 1.12824 1.17686 1.22384 1.23519 1.24344 1.26639 1.27153 1.28674 1.29497 1.31112 1.32053 1.33042 1.34606 1.35732 1.36783 1.36850 1.37757 1.38178 1.39011 1.40178 1.40632 1.41525 1.42766 1.45032 1.45792 1.47082 1.50414 1.51483 1.53621 1.56167 1.58232 1.59481 1.61425 1.62845 1.63814 1.64909 1.68714 1.73547 1.75698 1.76509 1.77191 1.80724 1.87738 1.93925 1.97731 2.00095 2.01624 2.01695 2.02970 2.04003 2.04738 2.10231 2.17497 2.24037 2.27124 2.29886 2.30580 2.32857 2.35744 2.37412 2.38911 2.42186 2.58013 2.59419 2.59836 2.61713 2.65506 2.69236 2.70690 2.72844 2.75056 2.77003 2.81686 2.89644 3.08093 3.08679 3.09129 3.09618 3.11290 3.12922 3.13600 3.15607 3.17616 3.20317 3.23961 3.25431 3.29001 3.29707 3.30612 3.32639 3.33611 3.45782 3.58651 3.66117 3.69001 3.70414 3.72579 3.76932 3.79142 3.79467 3.80296 3.81063 3.82716 3.84285 3.87228 3.87657 3.88557 3.89067 3.90462 3.91870 3.94587 3.95113 3.96716 4.08112 4.23115 4.25616 4.37799 4.63281 4.65322 4.97846 4.99203 4.99517 4.99929 5.00178 5.08966 5.34310 5.37033 5.37924 5.40100 5.41013 5.53895 5.61387 5.63234 5.64852 5.65353 5.66338 5.78227 6.29820 6.31139 6.36564 6.39741 6.41818 6.43780 6.45828 6.57988 6.69065 14.53678 49.86365 49.86707 49.88250 49.89687 49.92502 49.94883 66.82000 66.83204 66.84764 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 B F F F O H H H H H O H O H H H O H O H O H 0.934994 -0.410586 -0.397139 -0.412313 -0.908882 0.594176 0.588772 0.316160 0.323621 0.347026 -0.751596 0.434938 -0.757355 0.455131 0.332084 0.323949 -0.750088 0.431194 -0.650116 0.319513 -0.688531 0.325047 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.934994 -0.410586 -0.397139 -0.412313 0.274067 0.015427 0.021725 0.004727 -0.014443 -0.016458 0.00000 1.85505875e-01 4.33509307e-01 -5.90904526e-01 8.63768739e+01 2.87948976e-01 7.91662733e+01 8.59212778e-01 7.48859996e-01 7.76182934e+01 -10.2450 -0.0013 -0.0009 -0.0003 8.8293 13.2819 26.2487 32.3524 37.4849 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5883343 1.053E-9 1.395E-5 0.1592116 0.1783926 -783.4099416 -783.4089974 -783.4777706 -2.2918299,6.7852932,-4.4934633,1.8044594,-1.3680566,-9.8510906 C01 [X(B1F3H12O6)] -0.7322069 -0.0321309 -0.1853418 2.3366306 0.0923334 0.0427595 0.072894 2.2933399 0.0341217 -0.0121307 -0.0089624 2.401815 -0.6706158 -0.0563925 0.0236426 -0.0444085 -0.8529801 0.3932358 0.0304093 0.3985708 -1.1698879 -0.6044095 0.0681955 0.0115519 0.0582824 -1.2376108 -0.1955054 0.0200063 -0.1815896 -0.6556675 -1.1265409 -0.0166709 0.316595 0.0147635 -0.6352623 0.0492191 0.3428819 0.0629611 -0.9192488 -1.0530246 -0.1044466 -0.3598491 -0.1446677 -1.6207267 0.0853266 -0.3431752 0.0733201 -1.2811325 0.3845366 0.0747397 -0.0293969 0.1256991 1.7521417 0.2352501 -0.0180941 0.2641571 0.3958647 0.4471696 -0.1680321 0.1772562 -0.1677344 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0.124282 0.1214199 0.1001985 0.7656836 0.295231 0.0946648 0.2887321 0.6804441 -1.0960831 0.0007248 0.1149561 0.0052165 -0.7590288 0.1180243 0.1041966 0.1263431 -0.7538171 0.41034 -0.0417833 -0.0382257 -0.0193286 0.3531069 -0.0225696 -0.051377 -0.0663235 0.3636359 -0.7070886 -0.0533941 0.117055 -0.0305726 -1.0211622 -0.1275015 0.1051651 -0.1210362 -0.8973676 0.337976 -0.0085394 -0.0845957 -0.0284794 0.4175314 -0.0000401 -0.0410286 0.0220042 0.3662292 78.1051183|2.2071479|83.6256672|-1.4766258|-2.9076957|81.4306551 -0.000010066 -0.000028837 0.000008695 -0.000026550 0.000013403 0.000003865 -0.000027342 0.000037087 -0.000003060 0.000001758 0.000015225 0.000008141 -0.000002962 0.000004673 -0.000023026 0.000012183 -0.000015793 0.000020809 -0.000002138 -0.000003382 -0.000009372 0.000005659 -0.000003728 0.000022251 0.000010701 -0.000009864 -0.000019143 -0.000010998 0.000018199 -0.000003302 0.000020190 -0.000014808 -0.000017455 0.000003014 -0.000010718 -0.000007866 0.000012108 -0.000005358 0.000000279 0.000013340 0.000000213 -0.000003539 -0.000002206 -0.000016963 -0.000015869 0.000030811 -0.000004711 0.000016756 0.000010208 0.000003435 0.000016710 -0.000000421 -0.000008806 0.000000086 0.000011754 -0.000002058 -0.000002429 -0.000002002 0.000011734 0.000002096 -0.000020131 0.000009531 -0.000000216 -0.000026911 0.000011526 0.000005588 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7042,.6823,.4735;.8085,-.132,1.6175;.4996,2.0168,.8185;1.8886,.5569,-.2904;-.4776,.2148,-.3096;-.4876,-.7915,-.547;-.672,.7671,-1.1499;1.9989,1.6318,-1.8616;-2.5993,-3.6214,1.1203;-.6192,-.8708,2.5567;-.8781,1.5982,-2.4296;.0423,1.8994,-2.6182;-.5745,-2.2448,-.8979;-.9647,-2.733,-.1276;-1.3797,2.3983,-2.2256;.309,-2.6139,-1.0253;-1.6559,-3.4676,1.2547;-1.6006,-2.7467,1.9229;1.7979,2.0967,-2.6907;2.0658,3.0113,-2.5352;-1.3424,-1.3533,2.9904;-.9788,-1.6332,3.8401; Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7042,.6823,.4735;.8085,-.132,1.6175;.4996,2.0168,.8185;1.8886,.5569,-.2904;-.4776,.2148,-.3096;-.4876,-.7915,-.547;-.672,.7671,-1.1499;1.9989,1.6318,-1.8616;-2.5993,-3.6214,1.1203;-.6192,-.8708,2.5566;-.8781,1.5982,-2.4296;.0423,1.8994,-2.6182;-.5745,-2.2448,-.8979;-.9647,-2.733,-.1276;-1.3797,2.3983,-2.2256;.309,-2.6139,-1.0253;-1.6559,-3.4676,1.2547;-1.6006,-2.7467,1.9229;1.7979,2.0967,-2.6907;2.0658,3.0113,-2.5352;-1.3424,-1.3533,2.9904;-.9788,-1.6332,3.8401; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF76 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 11 19 19 19 16 1 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 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 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 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 302 A 292 A 292 456 302 46 46 656.8512131585 22 22 22 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) -0.0200752054 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.408097 0.000000 1.393459 2.313266 0.000000 1.414940 2.298109 2.300079 0.000000 1.492847 2.342699 2.339838 2.390874 0.000000 2.152695 2.607671 3.275064 2.744101 1.034037 0.000000 2.129970 3.264841 2.609442 2.709155 1.024209 1.681389 0.000000 2.833878 4.078334 3.095086 1.906956 3.248071 3.712612 2.896191 0.000000 5.463817 4.902650 6.440775 6.291951 4.611136 3.904768 5.303556 7.591529 0.000000 2.915940 1.861665 3.551175 4.053682 3.068217 3.107440 4.052705 5.713001 3.681032 0.000000 3.430879 4.713566 3.553022 3.649027 2.562917 3.067178 1.539704 2.932801 6.542787 5.570073 0.000000 3.387963 4.759750 3.468998 3.260368 2.904796 3.436864 1.986967 2.114827 7.171736 5.906825 0.986669 0.000000 3.476233 3.564290 4.718207 3.779595 2.530887 1.497577 3.024076 4.751792 3.172962 3.718050 4.148138 4.529338 0.000000 3.848508 3.599265 5.059655 4.357836 2.993351 2.042763 3.658158 5.553501 2.240166 3.285166 4.905736 5.355088 0.991948 0.000000 3.817423 5.095141 3.597811 4.221105 3.041782 3.713328 2.078130 3.483575 6.994225 5.842558 0.966120 1.557251 4.895902 5.559194 0.000000 3.642504 3.659758 4.987948 3.617851 3.022062 2.045582 3.522725 4.645560 3.751900 4.090254 4.596018 4.793652 0.965983 1.562804 5.423571 0.000000 4.837549 4.163028 5.908887 5.580901 4.170778 3.431060 4.968221 7.005182 0.965274 3.084365 6.311965 6.832858 2.701495 1.711131 6.826231 3.128545 0.000000 4.378463 3.568407 5.321804 5.290211 3.875014 3.340925 4.759388 6.815447 1.551333 2.209982 6.192276 6.701282 3.043272 2.146837 6.612872 3.515092 0.984477 0.000000 3.634449 4.950479 3.742562 2.853244 3.793325 4.261576 3.200332 0.971573 8.158179 6.494844 2.734587 1.768158 5.262287 6.126006 3.225602 5.213505 7.645671 7.502926 0.000000 4.041110 5.357837 3.832660 3.330910 4.386650 4.993446 3.801414 1.536660 8.894863 6.943078 3.267264 2.310373 6.105680 6.926616 3.513286 6.083559 8.377968 8.153024 0.965665 0.000000 3.829755 2.828885 4.412227 4.985130 3.754606 3.682349 4.699836 6.604371 3.197116 0.971635 6.189002 6.629807 4.062464 3.430488 6.425198 4.521311 2.753421 1.774250 7.351159 7.822918 0.000000 4.419082 3.223036 4.963736 5.484475 4.570217 4.494074 5.545894 7.213699 3.738502 1.535593 7.054228 7.431858 4.794422 4.117327 7.294353 5.127612 3.241579 2.302681 8.017152 8.454949 0.965697 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5145,-.9575,.1575;.7065,-1.5272,.5666;-1.187,-1.7887,-.7362;-1.3183,-.7233,1.2981;-.2051,.326,-.5393;.3767,.9951,-.0073;-1.0254,.8095,-.9165;-3.0586,-.0138,.9746;4.172,1.7756,-.4908;2.3221,-1.4037,-.3503;-2.3008,1.5175,-1.4091;-2.9703,1.1868,-.7641;1.2391,1.9946,.6999;2.1896,1.7523,.5522;-2.5648,1.1611,-2.2675;1.0985,1.9452,1.6543;3.7908,1.2475,.2217;3.6515,.3517,-.162;-3.8074,.5044,.6359;-4.4681,-.151,.3781;3.1929,-1.2564,-.7552;3.7613,-1.9385,-.3753; 1.1983542 0.4905295 0.4173621 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= 292 RedAO= T EigKep= 2.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588334258237 -783.588334258 1 7.810587153304e+02 -3.172976330123e+03 9.514870470313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT121.900S Wed Oct 12 19:50:08 2022 -24.65815 -24.65458 -24.65058 -19.16617 -19.13786 -19.13661 -19.13486 -19.13307 -19.12665 -6.87377 -1.21221 -1.16976 -1.16564 -1.06669 -1.03100 -1.02724 -1.02103 -1.01553 -1.00678 -0.59758 -0.58598 -0.55267 -0.54764 -0.54357 -0.53849 -0.53375 -0.52748 -0.51388 -0.50279 -0.44418 -0.43370 -0.42986 -0.42395 -0.41583 -0.41075 -0.40516 -0.39728 -0.39468 -0.38346 -0.37950 -0.36956 -0.34365 -0.33578 -0.33039 -0.32969 -0.32707 -0.00494 0.01381 0.02798 0.03167 0.06222 0.06926 0.08812 0.10277 0.10967 0.11833 0.12197 0.13533 0.13799 0.14631 0.14896 0.15945 0.16364 0.16868 0.17173 0.17938 0.18835 0.19199 0.19840 0.20260 0.20913 0.21847 0.22922 0.23074 0.24098 0.25350 0.25523 0.25843 0.26613 0.27434 0.27708 0.28070 0.28276 0.29269 0.29784 0.30738 0.31306 0.31827 0.33194 0.33895 0.34753 0.35506 0.36652 0.36960 0.37492 0.38035 0.41618 0.42763 0.46178 0.47657 0.49352 0.49865 0.50604 0.51479 0.52963 0.53437 0.53638 0.56007 0.56790 0.57476 0.59350 0.61651 0.63226 0.64188 0.66184 0.68822 0.69297 0.75648 0.91187 0.93783 0.94604 0.95047 0.96265 0.97832 0.98707 0.98935 1.00073 1.01368 1.02478 1.03392 1.04186 1.06983 1.08218 1.08600 1.10225 1.11090 1.12824 1.17686 1.22384 1.23519 1.24344 1.26639 1.27153 1.28674 1.29497 1.31112 1.32053 1.33042 1.34606 1.35732 1.36783 1.36850 1.37757 1.38178 1.39011 1.40178 1.40632 1.41525 1.42766 1.45032 1.45792 1.47082 1.50414 1.51483 1.53621 1.56167 1.58232 1.59481 1.61425 1.62845 1.63814 1.64909 1.68714 1.73547 1.75698 1.76509 1.77191 1.80724 1.87738 1.93925 1.97731 2.00095 2.01624 2.01695 2.02970 2.04003 2.04738 2.10231 2.17497 2.24037 2.27124 2.29886 2.30580 2.32857 2.35744 2.37412 2.38911 2.42186 2.58013 2.59419 2.59836 2.61713 2.65506 2.69236 2.70690 2.72844 2.75056 2.77003 2.81686 2.89644 3.08093 3.08679 3.09129 3.09618 3.11290 3.12922 3.13600 3.15607 3.17616 3.20317 3.23961 3.25431 3.29001 3.29707 3.30612 3.32639 3.33611 3.45782 3.58651 3.66117 3.69001 3.70414 3.72579 3.76932 3.79142 3.79467 3.80296 3.81063 3.82716 3.84285 3.87228 3.87657 3.88557 3.89067 3.90462 3.91870 3.94587 3.95113 3.96716 4.08112 4.23115 4.25616 4.37799 4.63281 4.65322 4.97846 4.99203 4.99517 4.99929 5.00178 5.08966 5.34310 5.37033 5.37924 5.40100 5.41012 5.53895 5.61387 5.63234 5.64852 5.65353 5.66338 5.78227 6.29820 6.31139 6.36564 6.39741 6.41818 6.43780 6.45828 6.57988 6.69065 14.53678 49.86365 49.86707 49.88250 49.89687 49.92502 49.94883 66.82000 66.83204 66.84764 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 B F F F O H H H H H O H O H H H O H O H O H 0.934994 -0.410586 -0.397139 -0.412314 -0.908882 0.594176 0.588772 0.316159 0.323621 0.347026 -0.751596 0.434938 -0.757355 0.455131 0.332084 0.323949 -0.750088 0.431194 -0.650116 0.319513 -0.688531 0.325047 -0.00000 0.4715 1.1019 -1.5019 1.9215 -40.9792 -68.9257 -59.3156 2.5779 5.8848 -2.5746 15.4276 -12.5189 -2.9088 2.5779 5.8848 -2.5746 -21.0708 -19.9184 -6.9746 39.6080 -38.5222 -43.2998 -12.8535 16.1396 7.4990 -4.0819 -1608.6016 -725.3562 -250.1419 75.5181 -8.8783 -1.6720 4.2031 71.1901 -3.7572 -392.2703 -397.6366 -160.9788 -93.7494 -21.4396 13.7968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5883343 RMSD=1.088e-09 Dipole=-0.7322068,-0.0321309,-0.185342 Quadrupole=-2.2918294,6.7852916,-4.4934621,1.8044598,-1.3680567,-9.8510906 PG=C01 [X(B1F3H12O6)] 0 0.7041923472 0.6823318579 0.4735399939 0 0.8084603432 -0.1319865597 1.6175464972 0 0.4996058136 2.0168202616 0.8185240223 0 1.8885679688 0.5568581757 -0.2903747892 0 -0.4776370367 0.2148310658 -0.3096042474 0 -0.4875770017 -0.7915390645 -0.5469912995 0 -0.6719851184 0.7671481329 -1.1499483229 0 1.9989428269 1.6317656358 -1.8616394492 0 -2.5993068978 -3.6213760009 1.1202923416 0 -0.6191566137 -0.8707623461 2.5566504984 0 -0.8781351044 1.5981694103 -2.4296330474 0 0.0422962558 1.8994430724 -2.6181952414 0 -0.5745238858 -2.2448280004 -0.8978893272 0 -0.964666243 -2.7330174979 -0.1275517001 0 -1.3796999753 2.398299102 -2.2256388353 0 0.3090312816 -2.6139244378 -1.025252304 0 -1.6558912241 -3.4675692016 1.2546966039 0 -1.6006025898 -2.7466973082 1.9228894361 0 1.7979179509 2.0967101344 -2.6907166481 0 2.0658127677 3.0113380686 -2.5351628554 0 -1.3424021072 -1.3532735025 2.9904399932 0 -0.9788052434 -1.6332183361 3.8401456356 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7042,.6823,.4735;.8085,-.132,1.6175;.4996,2.0168,.8185;1.8886,.5569,-.2904;-.4776,.2148,-.3096;-.4876,-.7915,-.547;-.672,.7671,-1.1499;1.9989,1.6318,-1.8616;-2.5993,-3.6214,1.1203;-.6192,-.8708,2.5566;-.8781,1.5982,-2.4296;.0423,1.8994,-2.6182;-.5745,-2.2448,-.8979;-.9647,-2.733,-.1276;-1.3797,2.3983,-2.2256;.309,-2.6139,-1.0253;-1.6559,-3.4676,1.2547;-1.6006,-2.7467,1.9229;1.7979,2.0967,-2.6907;2.0658,3.0113,-2.5352;-1.3424,-1.3533,2.9904;-.9788,-1.6332,3.8401; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF76 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 11 19 19 19 16 1 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 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 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 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 302 A 292 A 292 456 302 46 46 656.8512131585 22 22 22 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) -0.0200752054 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.408097 0.000000 1.393459 2.313266 0.000000 1.414940 2.298109 2.300079 0.000000 1.492847 2.342699 2.339838 2.390874 0.000000 2.152695 2.607671 3.275064 2.744101 1.034037 0.000000 2.129970 3.264841 2.609442 2.709155 1.024209 1.681389 0.000000 2.833878 4.078334 3.095086 1.906956 3.248071 3.712612 2.896191 0.000000 5.463817 4.902650 6.440775 6.291951 4.611136 3.904768 5.303556 7.591529 0.000000 2.915940 1.861665 3.551175 4.053682 3.068217 3.107440 4.052705 5.713001 3.681032 0.000000 3.430879 4.713566 3.553022 3.649027 2.562917 3.067178 1.539704 2.932801 6.542787 5.570073 0.000000 3.387963 4.759750 3.468998 3.260368 2.904796 3.436864 1.986967 2.114827 7.171736 5.906825 0.986669 0.000000 3.476233 3.564290 4.718207 3.779595 2.530887 1.497577 3.024076 4.751792 3.172962 3.718050 4.148138 4.529338 0.000000 3.848508 3.599265 5.059655 4.357836 2.993351 2.042763 3.658158 5.553501 2.240166 3.285166 4.905736 5.355088 0.991948 0.000000 3.817423 5.095141 3.597811 4.221105 3.041782 3.713328 2.078130 3.483575 6.994225 5.842558 0.966120 1.557251 4.895902 5.559194 0.000000 3.642504 3.659758 4.987948 3.617851 3.022062 2.045582 3.522725 4.645560 3.751900 4.090254 4.596018 4.793652 0.965983 1.562804 5.423571 0.000000 4.837549 4.163028 5.908887 5.580901 4.170778 3.431060 4.968221 7.005182 0.965274 3.084365 6.311965 6.832858 2.701495 1.711131 6.826231 3.128545 0.000000 4.378463 3.568407 5.321804 5.290211 3.875014 3.340925 4.759388 6.815447 1.551333 2.209982 6.192276 6.701282 3.043272 2.146837 6.612872 3.515092 0.984477 0.000000 3.634449 4.950479 3.742562 2.853244 3.793325 4.261576 3.200332 0.971573 8.158179 6.494844 2.734587 1.768158 5.262287 6.126006 3.225602 5.213505 7.645671 7.502926 0.000000 4.041110 5.357837 3.832660 3.330910 4.386650 4.993446 3.801414 1.536660 8.894863 6.943078 3.267264 2.310373 6.105680 6.926616 3.513286 6.083559 8.377968 8.153024 0.965665 0.000000 3.829755 2.828885 4.412227 4.985130 3.754606 3.682349 4.699836 6.604371 3.197116 0.971635 6.189002 6.629807 4.062464 3.430488 6.425198 4.521311 2.753421 1.774250 7.351159 7.822918 0.000000 4.419082 3.223036 4.963736 5.484475 4.570217 4.494074 5.545894 7.213699 3.738502 1.535593 7.054228 7.431858 4.794422 4.117327 7.294353 5.127612 3.241579 2.302681 8.017152 8.454949 0.965697 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5145,-.9575,.1575;.7065,-1.5272,.5666;-1.187,-1.7887,-.7362;-1.3183,-.7233,1.2981;-.2051,.326,-.5393;.3767,.9951,-.0073;-1.0254,.8095,-.9165;-3.0586,-.0138,.9746;4.172,1.7756,-.4908;2.3221,-1.4037,-.3503;-2.3008,1.5175,-1.4091;-2.9703,1.1868,-.7641;1.2391,1.9946,.6999;2.1896,1.7523,.5522;-2.5648,1.1611,-2.2675;1.0985,1.9452,1.6543;3.7908,1.2475,.2217;3.6515,.3517,-.162;-3.8074,.5044,.6359;-4.4681,-.151,.3781;3.1929,-1.2564,-.7552;3.7613,-1.9385,-.3753; 1.1983542 0.4905295 0.4173621 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= 292 RedAO= T EigKep= 2.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588334258238 -783.588334258 1 7.810587153304e+02 -3.172976330123e+03 9.514870470313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.9405 156.14 0.0572 0.000 45 47 0.62147 45 48 -0.28113 -783.296526636 2 Singlet-A 7.9694 155.57 0.0584 0.000 44 47 -0.26603 44 48 -0.15739 45 47 0.10687 46 47 0.55194 46 48 0.25829 3 Singlet-A 8.0148 154.69 0.0657 0.000 44 47 0.54396 44 48 0.28618 46 47 0.28451 46 48 0.13101 4 Singlet-A 8.1289 152.52 0.0591 0.000 42 48 0.13343 43 47 0.66043 43 49 -0.11057 5 Singlet-A 8.3283 148.87 0.0838 0.000 42 47 0.64065 43 48 0.22613 6 Singlet-A 8.6369 143.55 0.0084 0.000 44 48 -0.10863 46 47 -0.31072 46 48 0.59517 46 51 0.13489 7 Singlet-A 8.6722 142.97 0.0207 0.000 44 47 -0.34839 44 48 0.54836 44 49 0.12556 45 48 -0.15509 46 48 0.12101 8 Singlet-A 8.6827 142.79 0.0078 0.000 43 47 -0.11575 44 48 0.15130 45 47 0.28469 45 48 0.60115 9 Singlet-A 8.8402 140.25 0.0051 0.000 41 47 -0.21432 42 47 -0.24964 43 48 0.60208 10 Singlet-A 9.0073 137.65 0.0186 0.000 42 48 0.16098 46 49 0.64172 46 52 -0.13165 11 Singlet-A 9.0210 137.44 0.0058 0.000 41 47 0.18398 42 48 0.56462 43 47 -0.15410 43 48 0.10514 45 50 -0.20291 46 49 -0.15920 12 Singlet-A 9.0576 136.88 0.0241 0.000 41 47 0.55453 42 48 -0.14594 42 49 0.10734 43 48 0.22950 43 49 0.19773 45 49 0.11684 46 49 0.13597 13 Singlet-A 9.0743 136.63 0.0007 0.000 44 48 -0.17148 44 49 0.65387 14 Singlet-A 9.1344 135.73 0.0040 0.000 41 47 -0.18905 42 48 0.15072 43 49 0.20275 45 49 0.60587 15 Singlet-A 9.1461 135.56 0.0029 0.000 41 47 0.18844 42 48 0.19975 45 50 0.61365 16 Singlet-A 9.1787 135.08 0.0041 0.000 45 50 0.10311 46 48 0.11958 46 50 0.63779 46 51 -0.16638 17 Singlet-A 9.2038 134.71 0.0006 0.000 41 47 -0.14646 42 48 0.13552 42 49 0.12587 43 49 0.53367 43 50 -0.11857 45 49 -0.29042 46 50 -0.13242 18 Singlet-A 9.2465 134.09 0.0044 0.000 44 50 0.68897 19 Singlet-A 9.3093 133.18 0.0076 0.000 40 47 0.14650 42 50 -0.14519 43 49 0.14231 43 50 0.63182 20 Singlet-A 9.3286 132.91 0.0062 0.000 39 47 -0.10792 40 47 0.66026 43 50 -0.13854 PT5001.400S Wed Oct 12 20:00:39 2022 -24.65815 -24.65458 -24.65058 -19.16617 -19.13786 -19.13661 -19.13486 -19.13307 -19.12665 -6.87377 -1.21221 -1.16976 -1.16564 -1.06669 -1.03100 -1.02724 -1.02103 -1.01553 -1.00678 -0.59758 -0.58598 -0.55267 -0.54764 -0.54357 -0.53849 -0.53375 -0.52748 -0.51388 -0.50279 -0.44418 -0.43370 -0.42986 -0.42395 -0.41583 -0.41075 -0.40516 -0.39728 -0.39468 -0.38346 -0.37950 -0.36956 -0.34365 -0.33578 -0.33039 -0.32969 -0.32707 -0.00494 0.01381 0.02798 0.03167 0.06222 0.06926 0.08812 0.10277 0.10967 0.11833 0.12197 0.13533 0.13799 0.14631 0.14896 0.15945 0.16364 0.16868 0.17173 0.17938 0.18835 0.19199 0.19840 0.20260 0.20913 0.21847 0.22922 0.23074 0.24098 0.25350 0.25523 0.25843 0.26613 0.27434 0.27708 0.28070 0.28276 0.29269 0.29784 0.30738 0.31306 0.31827 0.33194 0.33895 0.34753 0.35506 0.36652 0.36960 0.37492 0.38035 0.41618 0.42763 0.46178 0.47657 0.49352 0.49865 0.50604 0.51479 0.52963 0.53437 0.53638 0.56007 0.56790 0.57476 0.59350 0.61651 0.63226 0.64188 0.66184 0.68822 0.69297 0.75648 0.91187 0.93783 0.94604 0.95047 0.96265 0.97832 0.98707 0.98935 1.00073 1.01368 1.02478 1.03392 1.04186 1.06983 1.08218 1.08600 1.10225 1.11090 1.12824 1.17686 1.22384 1.23519 1.24344 1.26639 1.27153 1.28674 1.29497 1.31112 1.32053 1.33042 1.34606 1.35732 1.36783 1.36850 1.37757 1.38178 1.39011 1.40178 1.40632 1.41525 1.42766 1.45032 1.45792 1.47082 1.50414 1.51483 1.53621 1.56167 1.58232 1.59481 1.61425 1.62845 1.63814 1.64909 1.68714 1.73547 1.75698 1.76509 1.77191 1.80724 1.87738 1.93925 1.97731 2.00095 2.01624 2.01695 2.02970 2.04003 2.04738 2.10231 2.17497 2.24037 2.27124 2.29886 2.30580 2.32857 2.35744 2.37412 2.38911 2.42186 2.58013 2.59419 2.59836 2.61713 2.65506 2.69236 2.70690 2.72844 2.75056 2.77003 2.81686 2.89644 3.08093 3.08679 3.09129 3.09618 3.11290 3.12922 3.13600 3.15607 3.17616 3.20317 3.23961 3.25431 3.29001 3.29707 3.30612 3.32639 3.33611 3.45782 3.58651 3.66117 3.69001 3.70414 3.72579 3.76932 3.79142 3.79467 3.80296 3.81063 3.82716 3.84285 3.87228 3.87657 3.88557 3.89067 3.90462 3.91870 3.94587 3.95113 3.96716 4.08112 4.23115 4.25616 4.37799 4.63281 4.65322 4.97846 4.99203 4.99517 4.99929 5.00178 5.08966 5.34310 5.37033 5.37924 5.40100 5.41012 5.53895 5.61387 5.63234 5.64852 5.65353 5.66338 5.78227 6.29820 6.31139 6.36564 6.39741 6.41818 6.43780 6.45828 6.57988 6.69065 14.53678 49.86365 49.86707 49.88250 49.89687 49.92502 49.94883 66.82000 66.83204 66.84764 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 B F F F O H H H H H O H O H H H O H O H O H 0.934994 -0.410586 -0.397139 -0.412314 -0.908882 0.594176 0.588772 0.316159 0.323621 0.347026 -0.751596 0.434938 -0.757355 0.455131 0.332084 0.323949 -0.750088 0.431194 -0.650116 0.319513 -0.688531 0.325047 -0.00000 0.4715 1.1019 -1.5019 1.9215 -40.9792 -68.9257 -59.3156 2.5779 5.8848 -2.5746 15.4276 -12.5189 -2.9088 2.5779 5.8848 -2.5746 -21.0708 -19.9184 -6.9746 39.6080 -38.5222 -43.2998 -12.8535 16.1396 7.4990 -4.0819 -1608.6016 -725.3562 -250.1419 75.5181 -8.8783 -1.6720 4.2031 71.1901 -3.7572 -392.2703 -397.6366 -160.9788 -93.7494 -21.4396 13.7968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5883343 RMSD=1.088e-09 PG=C01 [X(B1F3H12O6)] 0 0.7041923472 0.6823318579 0.4735399939 0 0.8084603432 -0.1319865597 1.6175464972 0 0.4996058136 2.0168202616 0.8185240223 0 1.8885679688 0.5568581757 -0.2903747892 0 -0.4776370367 0.2148310658 -0.3096042474 0 -0.4875770017 -0.7915390645 -0.5469912995 0 -0.6719851184 0.7671481329 -1.1499483229 0 1.9989428269 1.6317656358 -1.8616394492 0 -2.5993068978 -3.6213760009 1.1202923416 0 -0.6191566137 -0.8707623461 2.5566504984 0 -0.8781351044 1.5981694103 -2.4296330474 0 0.0422962558 1.8994430724 -2.6181952414 0 -0.5745238858 -2.2448280004 -0.8978893272 0 -0.964666243 -2.7330174979 -0.1275517001 0 -1.3796999753 2.398299102 -2.2256388353 0 0.3090312816 -2.6139244378 -1.025252304 0 -1.6558912241 -3.4675692016 1.2546966039 0 -1.6006025898 -2.7466973082 1.9228894361 0 1.7979179509 2.0967101344 -2.6907166481 0 2.0658127677 3.0113380686 -2.5351628554 0 -1.3424021072 -1.3532735025 2.9904399932 0 -0.9788052434 -1.6332183361 3.8401456356 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7042,.6823,.4735;.8085,-.132,1.6175;.4996,2.0168,.8185;1.8886,.5569,-.2904;-.4776,.2148,-.3096;-.4876,-.7915,-.547;-.672,.7671,-1.1499;1.9989,1.6318,-1.8616;-2.5993,-3.6214,1.1203;-.6192,-.8708,2.5566;-.8781,1.5982,-2.4296;.0423,1.8994,-2.6182;-.5745,-2.2448,-.8979;-.9647,-2.733,-.1276;-1.3797,2.3983,-2.2256;.309,-2.6139,-1.0253;-1.6559,-3.4676,1.2547;-1.6006,-2.7467,1.9229;1.7979,2.0967,-2.6907;2.0658,3.0113,-2.5352;-1.3424,-1.3533,2.9904;-.9788,-1.6332,3.8401; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF76 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 11 19 19 19 16 1 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 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 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 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 558 A 498 A 498 712 558 46 46 656.8512131585 22 22 22 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) -0.0200752054 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.408097 0.000000 1.393459 2.313266 0.000000 1.414940 2.298109 2.300079 0.000000 1.492847 2.342699 2.339838 2.390874 0.000000 2.152695 2.607671 3.275064 2.744101 1.034037 0.000000 2.129970 3.264841 2.609442 2.709155 1.024209 1.681389 0.000000 2.833878 4.078334 3.095086 1.906956 3.248071 3.712612 2.896191 0.000000 5.463817 4.902650 6.440775 6.291951 4.611136 3.904768 5.303556 7.591529 0.000000 2.915940 1.861665 3.551175 4.053682 3.068217 3.107440 4.052705 5.713001 3.681032 0.000000 3.430879 4.713566 3.553022 3.649027 2.562917 3.067178 1.539704 2.932801 6.542787 5.570073 0.000000 3.387963 4.759750 3.468998 3.260368 2.904796 3.436864 1.986967 2.114827 7.171736 5.906825 0.986669 0.000000 3.476233 3.564290 4.718207 3.779595 2.530887 1.497577 3.024076 4.751792 3.172962 3.718050 4.148138 4.529338 0.000000 3.848508 3.599265 5.059655 4.357836 2.993351 2.042763 3.658158 5.553501 2.240166 3.285166 4.905736 5.355088 0.991948 0.000000 3.817423 5.095141 3.597811 4.221105 3.041782 3.713328 2.078130 3.483575 6.994225 5.842558 0.966120 1.557251 4.895902 5.559194 0.000000 3.642504 3.659758 4.987948 3.617851 3.022062 2.045582 3.522725 4.645560 3.751900 4.090254 4.596018 4.793652 0.965983 1.562804 5.423571 0.000000 4.837549 4.163028 5.908887 5.580901 4.170778 3.431060 4.968221 7.005182 0.965274 3.084365 6.311965 6.832858 2.701495 1.711131 6.826231 3.128545 0.000000 4.378463 3.568407 5.321804 5.290211 3.875014 3.340925 4.759388 6.815447 1.551333 2.209982 6.192276 6.701282 3.043272 2.146837 6.612872 3.515092 0.984477 0.000000 3.634449 4.950479 3.742562 2.853244 3.793325 4.261576 3.200332 0.971573 8.158179 6.494844 2.734587 1.768158 5.262287 6.126006 3.225602 5.213505 7.645671 7.502926 0.000000 4.041110 5.357837 3.832660 3.330910 4.386650 4.993446 3.801414 1.536660 8.894863 6.943078 3.267264 2.310373 6.105680 6.926616 3.513286 6.083559 8.377968 8.153024 0.965665 0.000000 3.829755 2.828885 4.412227 4.985130 3.754606 3.682349 4.699836 6.604371 3.197116 0.971635 6.189002 6.629807 4.062464 3.430488 6.425198 4.521311 2.753421 1.774250 7.351159 7.822918 0.000000 4.419082 3.223036 4.963736 5.484475 4.570217 4.494074 5.545894 7.213699 3.738502 1.535593 7.054228 7.431858 4.794422 4.117327 7.294353 5.127612 3.241579 2.302681 8.017152 8.454949 0.965697 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5145,-.9575,.1575;.7065,-1.5272,.5666;-1.187,-1.7887,-.7362;-1.3183,-.7233,1.2981;-.2051,.326,-.5393;.3767,.9951,-.0073;-1.0254,.8095,-.9165;-3.0586,-.0138,.9746;4.172,1.7756,-.4908;2.3221,-1.4037,-.3503;-2.3008,1.5175,-1.4091;-2.9703,1.1868,-.7641;1.2391,1.9946,.6999;2.1896,1.7523,.5522;-2.5648,1.1611,-2.2675;1.0985,1.9452,1.6543;3.7908,1.2475,.2217;3.6515,.3517,-.162;-3.8074,.5044,.6359;-4.4681,-.151,.3781;3.1929,-1.2564,-.7552;3.7613,-1.9385,-.3753; 1.1983542 0.4905295 0.4173621 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= 498 RedAO= T EigKep= 5.22D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.592974315856 -783.609928768878 -0.016954453022 -783.627162569860 -0.017233800982 -783.627298543362 -0.000135973502 -783.627308208368 -0.000009665006 -783.627309037997 -0.000000829629 -783.627309069291 -0.000000031294 -783.627309078537 -0.000000009245 -783.627309078562 -0.000000000025 -783.627309078641 -0.000000000079 -783.627309079 10 7.809490347111e+02 -3.173186357986e+03 9.517677806928e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2444S Wed Oct 12 20:05:50 2022 -24.65621 -24.65264 -24.64841 -19.16402 -19.13746 -19.13623 -19.13453 -19.13281 -19.12640 -6.86318 -1.20825 -1.16656 -1.16236 -1.06438 -1.02983 -1.02601 -1.01983 -1.01420 -1.00562 -0.59406 -0.58366 -0.55034 -0.54624 -0.54229 -0.53703 -0.53254 -0.52517 -0.51089 -0.49997 -0.44339 -0.43290 -0.42859 -0.42312 -0.41533 -0.41016 -0.40486 -0.39649 -0.39428 -0.38328 -0.37882 -0.36909 -0.34357 -0.33573 -0.33062 -0.32984 -0.32730 -0.00566 0.01326 0.02743 0.03083 0.05994 0.06689 0.08580 0.10026 0.10740 0.11449 0.11977 0.13351 0.13626 0.14386 0.14738 0.15707 0.15982 0.16591 0.16831 0.17661 0.18429 0.18794 0.19386 0.19948 0.20526 0.21122 0.22639 0.22881 0.23437 0.24368 0.24894 0.25130 0.26074 0.26657 0.26861 0.27323 0.27634 0.28473 0.28507 0.28864 0.30539 0.30812 0.31409 0.32677 0.34268 0.34765 0.35391 0.35995 0.37154 0.37480 0.39120 0.40447 0.41248 0.44146 0.45174 0.46022 0.46712 0.48369 0.49218 0.49627 0.50351 0.51984 0.52125 0.53480 0.54000 0.55408 0.56491 0.57136 0.58218 0.59635 0.60600 0.61017 0.63106 0.63975 0.65339 0.66119 0.66515 0.67747 0.68091 0.70494 0.71550 0.72371 0.73186 0.74432 0.74584 0.78199 0.78919 0.80142 0.82057 0.82243 0.82631 0.83896 0.84323 0.85518 0.86720 0.87928 0.90007 0.90737 0.92465 0.94190 0.94641 0.95542 0.96494 0.97503 0.98372 0.99361 1.00372 1.00651 1.02384 1.03104 1.04090 1.04713 1.05482 1.06147 1.08206 1.08938 1.09826 1.11205 1.11802 1.11901 1.13317 1.13878 1.14611 1.15420 1.17162 1.18853 1.19736 1.20309 1.20805 1.22486 1.23451 1.23933 1.24457 1.25226 1.26304 1.28769 1.29163 1.29881 1.30079 1.31710 1.32058 1.33545 1.35420 1.36348 1.36922 1.37578 1.38453 1.38929 1.40041 1.42620 1.43170 1.44729 1.46403 1.47549 1.48189 1.50371 1.51082 1.54546 1.54777 1.55556 1.55872 1.57672 1.57884 1.58940 1.60466 1.61705 1.62535 1.63268 1.65401 1.67127 1.68103 1.69585 1.71536 1.72784 1.77356 1.78263 1.78796 1.80483 1.81973 1.83571 1.85281 1.88141 1.91284 1.93903 2.00554 2.02661 2.06240 2.07414 2.12326 2.17755 2.19439 2.20679 2.24219 2.28355 2.28899 2.30571 2.31062 2.32829 2.40650 2.51339 2.56638 2.61212 2.65938 2.68923 2.71008 2.71613 2.74785 2.76690 2.78184 2.78437 2.79684 2.80375 2.83175 2.84976 2.86291 2.88106 2.96902 3.09155 3.09983 3.12083 3.14270 3.14813 3.16968 3.19476 3.21271 3.22398 3.25633 3.28497 3.29228 3.30425 3.31746 3.32318 3.34045 3.38183 3.38660 3.41264 3.42570 3.44041 3.44346 3.45421 3.47812 3.49252 3.50171 3.52015 3.53738 3.54094 3.59029 3.61396 3.65128 3.67799 3.71499 3.76786 3.78357 3.79260 3.80953 3.83474 4.00226 4.01283 4.02216 4.03107 4.04706 4.05894 4.08388 4.13789 4.14895 4.20553 4.22107 4.25826 4.27181 4.28484 4.29212 4.30619 4.32200 4.34978 4.37167 4.61322 4.61825 4.62636 4.63464 4.63832 4.64527 4.66544 4.67692 4.69820 4.70403 4.72300 4.72566 4.75271 4.76295 4.78394 4.80765 4.82601 4.84618 4.84923 4.85401 4.87139 4.89285 4.94148 4.95873 4.96761 4.98262 5.01684 5.03469 5.04875 5.06364 5.07155 5.08271 5.09606 5.12766 5.14340 5.15049 5.16859 5.17022 5.18376 5.20260 5.23443 5.26382 5.27117 5.28379 5.28775 5.30121 5.30984 5.31854 5.35419 5.35684 5.37031 5.40095 5.41825 5.42747 5.43609 5.45486 5.45744 5.48201 5.53790 5.55913 5.56909 5.58407 5.58996 5.59917 5.62550 5.63887 5.65593 5.68785 5.70357 5.71374 5.72559 5.74987 5.76309 5.79624 5.80070 5.80758 5.87020 5.91393 5.94662 6.07276 6.37364 6.42478 6.47172 6.50176 6.54277 6.58184 6.63622 6.64467 6.65193 6.65296 6.69510 6.70621 6.72497 6.73453 6.77439 6.78364 6.86238 6.89582 6.91129 6.93604 6.93834 6.94874 6.97358 6.98804 6.99796 7.00883 7.02187 7.03488 7.05540 7.08544 7.10092 7.14311 7.17749 7.21899 7.34420 7.37455 7.38943 7.43151 7.46593 7.65153 8.03915 8.04352 14.35910 14.37052 14.38220 14.38457 14.39281 14.39717 14.40245 14.41537 14.41964 14.42422 14.43622 14.44331 14.44574 14.44778 14.45803 14.46437 14.48826 14.58112 14.66682 14.66804 14.67140 14.67567 14.68247 14.77660 14.94702 15.03787 15.04490 15.06022 15.07552 15.07677 16.00594 19.32680 19.34323 19.35796 19.36479 19.37094 19.38113 19.39880 19.40641 19.44711 19.46138 19.47832 19.57208 19.57991 19.61025 19.63837 50.00041 50.00376 50.01532 50.02235 50.03348 50.11080 66.98197 67.05887 67.07802 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 B F F F O H H H H H O H O H H H O H O H O H 1.283825 -0.475244 -0.448662 -0.487952 -1.199832 0.693368 0.695682 0.379625 0.299131 0.426616 -0.801412 0.493532 -0.803533 0.518674 0.290949 0.290962 -0.806862 0.502398 -0.692752 0.290463 -0.750215 0.301240 -0.00000 0.5024 1.3658 -1.4711 2.0693 -40.7167 -68.1332 -58.8621 2.2596 5.6945 -2.4829 15.1873 -12.2292 -2.9581 2.2596 5.6945 -2.4829 -20.3457 -17.8249 -6.9674 38.4502 -35.8984 -41.9268 -12.0693 15.9834 7.3538 -3.8448 -1599.5622 -719.5988 -249.0474 70.9922 -9.2601 -2.0772 3.1391 69.8120 -3.6027 -388.5306 -394.6552 -159.9733 -89.0616 -20.9808 12.9807 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6273091 RMSD=2.673e-09 Dipole=-0.7646823,-0.0961186,-0.2623309 Quadrupole=-2.3320248,6.5016158,-4.1695909,1.7511541,-1.4014802,-9.6992743 PG=C01 [X(B1F3H12O6)] 0 0.7041923472 0.6823318579 0.4735399939 0 0.8084603432 -0.1319865597 1.6175464972 0 0.4996058136 2.0168202616 0.8185240223 0 1.8885679688 0.5568581757 -0.2903747892 0 -0.4776370367 0.2148310658 -0.3096042474 0 -0.4875770017 -0.7915390645 -0.5469912995 0 -0.6719851184 0.7671481329 -1.1499483229 0 1.9989428269 1.6317656358 -1.8616394492 0 -2.5993068978 -3.6213760009 1.1202923416 0 -0.6191566137 -0.8707623461 2.5566504984 0 -0.8781351044 1.5981694103 -2.4296330474 0 0.0422962558 1.8994430724 -2.6181952414 0 -0.5745238858 -2.2448280004 -0.8978893272 0 -0.964666243 -2.7330174979 -0.1275517001 0 -1.3796999753 2.398299102 -2.2256388353 0 0.3090312816 -2.6139244378 -1.025252304 0 -1.6558912241 -3.4675692016 1.2546966039 0 -1.6006025898 -2.7466973082 1.9228894361 0 1.7979179509 2.0967101344 -2.6907166481 0 2.0658127677 3.0113380686 -2.5351628554 0 -1.3424021072 -1.3532735025 2.9904399932 0 -0.9788052434 -1.6332183361 3.8401456356