Gaussian 16 GINC-CIBELES2-243 LAMSABHI Optimization 6Agua-BF3 CONF53 water EM64L-G16RevC.01 30-Sep-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:-.6071,.7809,.0523;-1.7156,.3987,.7964;-.7126,2.1062,-.3412;.5588,.5913,.7967;-.5736,-.069,-1.1896;-.4672,-1.0973,-1.029;.1098,.2213,-1.9047;2.1195,2.8759,-1.1311;-1.9721,-3.0563,1.6762;-1.0182,-.3999,3.1793;1.1247,.6328,-2.929;1.7532,1.2103,-2.434;-.3275,-2.5242,-.8297;-.5699,-2.7294,.1144;.6909,1.2148,-3.563;.6086,-2.7408,-.9067;-1.0096,-3.0701,1.6633;-.7445,-2.3464,2.2702;2.7324,2.1855,-1.4068;2.8294,1.6367,-.6209;-.3181,-1.0293,3.3827;.4601,-.6455,2.9652; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212326/Gau-22843.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212326/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF5 #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 CONF53 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 1.3887 1.3866 1.3962 1.5053 1.0461 1.0308 1.4474 1.4996 0.9636 0.9627 0.9632 0.9867 0.9638 1.7219 0.9961 0.9639 1.6457 0.981 1.776 0.9635 0.9629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 110.7582 110.0926 107.7236 110.1604 107.8923 110.1572 115.5076 115.3497 108.4161 104.4217 108.0854 105.2647 108.0686 107.7147 105.4033 106.0709 104.5543 110.9366 102.4005 103.8072 102.7847 100.2438 103.6115 102.5962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 1 1 1 10 16 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.8743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2416 173.253 180.0332 180.1418 179.5931 180.8407 179.2703 178.5396 178.1484 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 -62.0651 170.1008 178.3197 50.4855 58.0345 -69.7997 17.9971 -93.7817 -112.831 135.3902 18.2426 -95.3826 149.6992 36.074 -61.314 45.3437 51.2588 157.9164 77.9383 -34.8666 -166.737 80.4581 -36.3008 -142.8867 77.2668 -29.3191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 661.4523850709 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= 2.46D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 44 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00213 0.00245 0.00455 0.00543 0.00786 0.01175 0.01630 0.01726 0.02223 0.02312 0.02473 0.02718 0.02879 0.03096 0.03353 0.04028 0.04527 0.05098 0.05453 0.06199 0.06314 0.06667 0.07270 0.07470 0.08589 0.08897 0.09922 0.10554 0.11503 0.11724 0.12264 0.12428 0.13533 0.14464 0.15928 0.16132 0.17482 0.21312 0.22959 0.25550 0.28548 0.34147 0.39355 0.40572 0.42484 0.45086 0.47528 0.49499 0.49890 0.51337 0.54171 0.54622 0.54703 0.54770 0.54845 0.55234 0.55702 0.68184 2.53660 -4.34056423e-06 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 2.63097 2.63204 2.71119 2.81960 1.95263 1.93480 2.83932 2.91082 1.82474 1.82473 1.82501 1.86476 1.82604 3.33846 1.87507 1.82571 3.23966 1.86031 3.35731 1.83506 1.83623 1.96019 1.90324 1.89096 1.90013 1.89301 1.91611 2.01600 2.00658 1.90998 1.77238 1.92483 1.84528 1.89561 1.92710 1.84567 1.88144 1.83260 1.79141 1.96855 1.83418 1.69030 1.93898 1.83015 1.78048 3.17264 3.11135 2.91989 3.09541 3.07534 3.11180 3.19266 3.01392 3.12802 3.25169 -0.89472 3.13761 -3.02689 1.00544 1.18206 -1.06880 0.55344 -1.39476 -1.72415 2.61083 0.16251 -1.86428 2.47907 0.45227 -2.02828 -0.14228 -0.05332 1.83268 1.10330 -0.81808 -3.11579 1.24602 0.59597 -1.34767 2.54685 0.60321 -0.00000 -0.00006 -0.00007 -0.00004 0.00001 0.00012 0.00004 -0.00009 0.00000 -0.00007 -0.00006 -0.00010 -0.00005 0.00002 -0.00014 -0.00003 -0.00004 -0.00009 -0.00003 -0.00001 -0.00002 -0.00005 -0.00006 0.00005 -0.00001 -0.00003 0.00009 0.00009 -0.00008 -0.00002 -0.00005 -0.00000 0.00004 -0.00004 -0.00002 -0.00000 -0.00002 0.00007 -0.00011 -0.00010 -0.00001 -0.00001 -0.00016 0.00004 -0.00006 0.00008 -0.00002 -0.00004 -0.00005 -0.00003 -0.00004 0.00010 0.00000 0.00012 0.00007 -0.00004 -0.00003 -0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 0.00003 -0.00001 0.00000 -0.00004 0.00005 0.00004 -0.00004 -0.00005 0.00002 0.00007 -0.00004 0.00001 0.00005 0.00006 0.00003 -0.00020 0.00003 -0.00006 -0.00003 0.00036 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00019 0.00002 -0.00001 -0.00029 0.00001 -0.00034 0.00000 -0.00003 -0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00001 0.00016 0.00005 0.00006 -0.00016 -0.00012 0.00010 0.00018 -0.00006 0.00008 0.00030 0.00013 0.00008 0.00033 0.00001 0.00029 0.00041 0.00014 0.00013 -0.00022 -0.00007 0.00017 -0.00013 0.00006 -0.00019 0.00011 -0.00003 0.00021 0.00039 0.00021 -0.00008 0.00021 -0.00008 0.00021 -0.00008 -0.00007 -0.00005 -0.00033 -0.00031 0.00018 0.00003 0.00047 0.00033 -0.00017 0.00009 -0.00031 -0.00005 0.00037 0.00011 0.00035 0.00009 0.00019 -0.00024 0.00060 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 0.00003 -0.00020 0.00003 -0.00006 -0.00003 0.00036 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00019 0.00002 -0.00001 -0.00029 0.00001 -0.00034 0.00000 -0.00003 -0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00001 0.00016 0.00005 0.00006 -0.00016 -0.00012 0.00010 0.00018 -0.00006 0.00008 0.00030 0.00013 0.00008 0.00033 0.00001 0.00029 0.00041 0.00014 0.00013 -0.00022 -0.00007 0.00017 -0.00013 0.00006 -0.00019 0.00011 -0.00003 0.00021 0.00039 0.00021 -0.00008 0.00021 -0.00008 0.00021 -0.00008 -0.00007 -0.00005 -0.00033 -0.00031 0.00018 0.00003 0.00047 0.00033 -0.00017 0.00009 -0.00031 -0.00005 0.00037 0.00011 0.00035 0.00009 0.00019 -0.00024 0.00060 0.00017 2.63102 2.63210 2.71122 2.81941 1.95266 1.93474 2.83929 2.91118 1.82476 1.82471 1.82498 1.86474 1.82602 3.33827 1.87509 1.82569 3.23937 1.86032 3.35697 1.83507 1.83620 1.96017 1.90320 1.89102 1.90013 1.89300 1.91612 2.01616 2.00663 1.91004 1.77222 1.92471 1.84538 1.89579 1.92704 1.84575 1.88174 1.83273 1.79149 1.96888 1.83419 1.69058 1.93939 1.83029 1.78061 3.17242 3.11127 2.92006 3.09528 3.07540 3.11161 3.19278 3.01389 3.12823 3.25208 -0.89451 3.13752 -3.02668 1.00535 1.18227 -1.06888 0.55338 -1.39481 -1.72448 2.61052 0.16269 -1.86425 2.47954 0.45260 -2.02845 -0.14219 -0.05363 1.83263 1.10367 -0.81797 -3.11544 1.24611 0.59616 -1.34792 2.54745 0.60338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000056 0.001041 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.668249e-07 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 1.3923 1.3928 1.4347 1.4921 1.0333 1.0239 1.5025 1.5403 0.9656 0.9656 0.9658 0.9868 0.9663 1.7666 0.9922 0.9661 1.7144 0.9844 1.7766 0.9711 0.9717 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 22 112.3109 109.0475 108.3438 108.8692 108.4617 109.785 115.5085 114.9687 109.4335 101.5499 110.2845 105.727 108.6106 110.4147 105.7491 107.7987 105.0001 102.6405 112.7895 105.091 96.8469 111.0951 104.8599 102.0142 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 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 16 1 1 1 10 16 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 181.7789 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 178.267 167.2971 177.3539 176.2039 178.293 182.9261 172.6849 179.2221 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 -51.2638 179.7716 -173.4282 57.6072 67.7268 -61.2378 31.7098 -79.9141 -98.7864 149.5896 9.3112 -106.8155 142.0401 25.9134 -116.2118 -8.152 -3.0552 105.0046 63.2144 -46.8726 -178.5216 71.3914 34.1467 -77.216 145.9239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0201711152 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:-.6071,.7809,.0523;-1.7156,.3987,.7964;-.7126,2.1062,-.3412;.5588,.5913,.7967;-.5736,-.069,-1.1896;-.4672,-1.0973,-1.029;.1098,.2213,-1.9047;2.1194,2.8759,-1.1311;-1.9721,-3.0563,1.6762;-1.0182,-.3999,3.1793;1.1247,.6328,-2.929;1.7532,1.2103,-2.434;-.3275,-2.5241,-.8297;-.5699,-2.7294,.1144;.6909,1.2148,-3.563;.6086,-2.7408,-.9067;-1.0096,-3.0701,1.6633;-.7445,-2.3464,2.2702;2.7324,2.1855,-1.4069;2.8294,1.6368,-.6209;-.3181,-1.0293,3.3827;.4601,-.6455,2.9652; 0.000000 1.388670 0.000000 1.386561 2.283818 0.000000 1.396209 2.282533 2.281750 0.000000 1.505291 2.338165 2.339002 2.379870 0.000000 2.171774 2.669916 3.285738 2.690291 1.046148 0.000000 2.158054 3.264851 2.583412 2.763426 1.030827 1.684754 0.000000 3.636433 4.955724 3.039201 3.372166 3.991044 4.742144 3.418279 0.000000 4.384537 3.574457 5.684018 4.525912 4.369492 3.663415 5.282011 7.733865 0.000000 3.367646 2.608164 4.332204 3.024196 4.403887 4.301149 5.244543 6.257363 3.197755 0.000000 3.451039 4.690486 3.499078 3.768734 2.530281 3.022842 1.499564 3.041999 6.663929 6.555139 0.000000 3.455048 4.809009 3.355977 3.499644 2.932431 3.497079 1.989807 2.146141 6.998281 6.463920 0.986717 0.000000 3.432131 3.621305 4.671983 3.624512 2.493503 1.447441 2.980613 5.936259 3.044284 4.589305 4.059840 4.566122 0.000000 3.511060 3.400408 4.859174 3.573045 2.962779 1.995439 3.639411 6.340611 2.124239 3.875703 4.841345 5.235715 0.996141 0.000000 3.865753 5.045953 3.625567 4.406110 2.979986 3.620531 2.018615 3.273306 7.265224 7.140518 0.963756 1.550215 4.742115 5.538038 0.000000 3.847063 4.261283 5.055586 3.742598 2.935248 1.968088 3.165209 5.820674 3.664852 4.982111 3.967009 4.387944 0.963947 1.559355 4.765420 0.000000 4.193716 3.644502 5.558834 4.076347 4.163573 3.381508 4.981633 7.276972 0.962699 3.070551 6.273438 6.537805 2.641678 1.645729 6.968950 3.054814 0.000000 3.836366 3.263541 5.162016 3.535491 4.145564 3.538648 4.975198 6.858804 1.537473 2.165680 6.277058 6.404552 3.132908 2.196501 6.983476 3.475508 0.981008 0.000000 3.905734 5.275598 3.606950 3.481681 4.007472 4.599756 3.314316 0.963551 7.688611 6.464057 2.704213 1.721893 5.646019 6.113603 3.123973 5.387892 7.144940 6.793236 0.000000 3.604929 4.919216 3.583937 2.873747 3.848827 4.302301 3.323936 1.516536 7.096204 5.778680 3.039993 2.151162 5.227155 5.582052 3.661629 4.916971 6.489221 6.082492 0.963497 0.000000 3.801549 3.268250 4.884156 3.175306 4.679023 4.414780 5.450131 6.447215 3.123523 0.963157 6.684478 6.568130 4.469811 3.692606 7.368671 4.710286 2.756676 1.775979 6.525400 5.748350 0.000000 3.414454 3.244683 4.458685 2.498363 4.320107 4.125327 4.958892 5.650977 3.659103 1.513713 6.067799 5.853894 4.307152 3.678410 6.792073 4.405026 3.119890 2.197067 5.682740 4.866493 0.962884 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:.2625,-.6487,.7363;-.9153,-.8882,1.4319;1.3196,-1.3414,1.3066;.1123,-1.0166,-.6022;.5643,.8224,.8392;-.1499,1.4595,.4166;1.4954,1.1067,.5002;3.4594,-1.3428,-.8517;-3.7857,1.0151,.4755;-2.7262,-1.9425,-.1211;2.8408,1.517,-.0196;3.1271,.7606,-.5848;-1.1283,2.3596,-.1556;-1.9823,1.8584,-.2652;3.4572,1.5279,.7211;-.8411,2.5747,-1.0503;-3.4024,1.039,-.4073;-3.2429,.0976,-.6324;3.4506,-.6487,-1.5198;2.62,-.7898,-1.9872;-2.9803,-1.6215,-.9929;-2.1502,-1.6093,-1.4807; 1.0912989 0.5221501 0.4554194 -24.64371 -24.64315 -24.64200 -19.15159 -19.14187 -19.13810 -19.13679 -19.13530 -19.12833 -6.85859 -1.20510 -1.15973 -1.15735 -1.05599 -1.03652 -1.03252 -1.02534 -1.01707 -1.00861 -0.58579 -0.57450 -0.54515 -0.54469 -0.54164 -0.54019 -0.53453 -0.53037 -0.50681 -0.49785 -0.44405 -0.43033 -0.42487 -0.42273 -0.41173 -0.40596 -0.40350 -0.39786 -0.38850 -0.38296 -0.36990 -0.36151 -0.33989 -0.33488 -0.33342 -0.33183 -0.32699 -0.00821 0.01115 0.02628 0.02985 0.06853 0.07170 0.08156 0.09616 0.10978 0.11809 0.12732 0.13248 0.14169 0.14519 0.15423 0.15759 0.16332 0.16815 0.17175 0.17898 0.17981 0.18831 0.19297 0.20129 0.21002 0.21191 0.22144 0.23448 0.24374 0.25328 0.25508 0.26234 0.26527 0.27290 0.28068 0.28992 0.29526 0.29735 0.30039 0.31295 0.31863 0.32526 0.32856 0.34272 0.34699 0.36829 0.36939 0.38540 0.39405 0.40575 0.42306 0.43946 0.46669 0.48489 0.50447 0.50996 0.51360 0.52119 0.52655 0.53536 0.54069 0.55479 0.56385 0.57701 0.59388 0.60477 0.63184 0.63915 0.65766 0.67860 0.68815 0.75964 0.91492 0.92509 0.94019 0.94701 0.95318 0.96548 0.96880 0.98274 0.99685 1.00506 1.01659 1.02155 1.02844 1.05213 1.05546 1.08429 1.10317 1.11241 1.13400 1.16903 1.20674 1.22318 1.24265 1.26675 1.28024 1.29405 1.30249 1.31534 1.32350 1.33261 1.34926 1.35949 1.37513 1.38366 1.38867 1.40513 1.41285 1.42000 1.43027 1.44246 1.46020 1.47365 1.47430 1.50930 1.52396 1.54220 1.56063 1.58011 1.60296 1.61446 1.62707 1.64629 1.65492 1.67028 1.68817 1.71107 1.72364 1.77249 1.78149 1.81637 1.89069 1.96187 1.98256 1.98805 2.00928 2.01562 2.02773 2.04401 2.07195 2.08226 2.09639 2.13793 2.26888 2.29103 2.31084 2.35061 2.35497 2.37665 2.41569 2.43044 2.59282 2.60636 2.61582 2.63153 2.65550 2.66519 2.67720 2.73098 2.79171 2.80023 2.84392 2.88379 3.08057 3.08170 3.09990 3.11603 3.12623 3.13559 3.14416 3.15919 3.17436 3.22275 3.22875 3.27419 3.30291 3.30564 3.31366 3.32029 3.33310 3.46732 3.58341 3.64639 3.69419 3.69872 3.72115 3.77863 3.80103 3.80500 3.80695 3.81382 3.83520 3.83999 3.86867 3.87362 3.89341 3.89964 3.90349 3.93141 3.93387 3.96926 3.98161 4.10308 4.26517 4.28218 4.39972 4.65172 4.65965 4.98324 4.99138 4.99829 5.00772 5.01621 5.09411 5.34281 5.36903 5.37987 5.39607 5.41688 5.58928 5.59124 5.59764 5.65688 5.66414 5.68985 5.83340 6.30352 6.32387 6.36664 6.38125 6.42828 6.45062 6.47123 6.58467 6.61565 14.57366 49.87096 49.88863 49.89634 49.90707 49.93276 49.96067 66.83328 66.83965 66.85456 1-A. 2.3065 1.0674 -1.9935 3.2301 -59.1493 -64.7149 -63.7202 -0.0772 -2.2364 2.6253 3.3788 -2.1868 -1.1921 -0.0772 -2.2364 2.6253 41.7045 -19.5215 -15.3751 11.4335 0.5924 72.2235 -2.4201 9.6832 -8.4582 14.2320 -1913.9774 -740.4713 -370.4088 -20.3173 -14.5065 -7.7870 -26.3121 10.4065 5.5735 -450.0561 -422.1828 -171.9508 28.0985 -12.4330 0.7616 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:-.9457,.776,-.1819;-1.9789,.217,.5654;-1.2643,2.0457,-.6577;.228,.8688,.638;-.6769,-.1126,-1.3499;-.5322,-1.1108,-1.1256;.0687,.2078,-1.9742;2.7756,2.6087,-.6861;-1.9938,-2.7175,1.8331;.0056,-.4772,3.5887;1.2472,.6745,-2.8494;1.8271,1.1132,-2.1824;-.3706,-2.5769,-.8391;-.6115,-2.7427,.1091;.9615,1.3758,-3.4497;.5561,-2.8366,-.9234;-1.0613,-2.9538,1.7499;-.5732,-2.2283,2.2021;2.619,1.656,-.6994;1.8629,1.5158,-.1064;.4298,-.9049,2.8338;.3785,-.2519,2.1161; 0.000000 1.392250 0.000000 1.392816 2.313141 0.000000 1.434698 2.302275 2.300176 0.000000 1.492069 2.339270 2.341454 2.394541 0.000000 2.149843 2.591408 3.273894 2.758120 1.033285 0.000000 2.136415 3.262214 2.624466 2.699213 1.023853 1.679264 0.000000 4.178622 5.467307 4.079002 3.357197 4.445870 4.996973 3.840649 0.000000 4.166993 3.196740 5.424471 4.384831 4.318740 3.670368 5.225589 7.580419 0.000000 4.085674 3.682489 5.099962 3.250804 4.998848 4.786982 5.605213 5.955634 3.478371 0.000000 3.454674 4.719910 3.604300 3.638498 2.563215 3.053734 1.540338 3.279800 6.628427 6.657118 0.000000 3.435723 4.779011 3.570835 3.251381 2.909575 3.410213 1.988734 2.318393 6.737809 6.257182 0.986789 0.000000 3.464780 3.516373 4.711649 3.796454 2.535226 1.502506 3.039046 6.067345 3.129683 4.914815 4.150959 4.500143 0.000000 3.546490 3.292050 4.893094 3.745325 3.008343 2.047835 3.675299 6.382981 2.209844 4.197724 4.887212 5.105447 0.992242 0.000000 3.830850 5.109688 3.632840 4.183788 3.050989 3.716959 2.082881 3.528212 7.307310 7.340688 0.966297 1.557048 4.920723 5.665775 0.000000 3.982021 4.238792 5.217388 4.034356 3.020303 2.050266 3.257268 5.885083 3.756935 5.121447 4.063873 4.336057 0.966122 1.561514 4.928557 0.000000 4.202041 3.507083 5.552767 4.184656 4.222451 3.456147 5.014104 7.183162 0.965603 3.263951 6.296631 6.351870 2.705870 1.714354 7.062060 3.126688 0.000000 3.853341 3.261060 5.188766 3.560989 4.135671 3.510562 4.877280 6.553883 1.547112 2.307402 6.103960 6.012574 3.067795 2.155634 6.876597 3.378530 0.984435 0.000000 3.707979 4.981035 3.902999 2.850450 3.796570 4.215103 3.197849 0.965611 6.842450 5.455964 2.732761 1.766636 5.184079 5.517083 3.223370 4.948665 6.386999 5.804881 0.000000 2.905334 4.110620 3.219292 1.909325 3.263178 3.697878 2.901437 1.537415 6.046215 4.590749 2.934457 2.114954 4.719676 4.929869 3.465488 4.617207 5.654557 5.028126 0.971074 0.000000 3.716472 3.493775 4.875154 2.829964 4.399570 4.079812 4.948266 5.498997 3.187583 0.965756 5.955033 5.584613 4.114157 3.447572 6.705748 4.226630 2.756109 1.776611 4.882078 4.069246 0.000000 2.844459 2.860412 3.958781 1.861068 3.625821 3.475023 4.127673 4.667130 3.433235 1.535643 5.125395 4.737008 3.834033 3.348447 5.828163 3.993883 3.083406 2.195270 4.072724 3.204352 0.971692 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:.3475,-.2848,1.1178;-.8856,-.3176,1.7634;1.395,-.6507,1.9597;.3148,-1.1836,.0001;.5901,1.1075,.6394;-.1764,1.5289,.0893;1.4781,1.2475,.1492;3.2689,-1.7222,-1.5013;-3.6882,.5386,.4861;-2.5631,-2.5578,-.6299;2.7835,1.4084,-.6524;2.866,.5209,-1.0758;-1.2932,2.19,-.6679;-2.0992,1.6141,-.61;3.5376,1.4838,-.0529;-1.0769,2.2447,-1.6079;-3.4547,.5768,-.4501;-3.0742,-.3079,-.6541;2.5751,-1.0924,-1.7343;1.8253,-1.3184,-1.1601;-2.2156,-1.795,-1.1097;-1.3336,-1.6433,-.7313; 0.9798974 0.5575189 0.5422190 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= 2.30D-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 9.07450921e-01 4.19954382e-01 -7.84312465e-01 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 0.001035459 -0.005315108 -0.006319308 -0.007619635 -0.004110945 0.005765665 0.000022795 0.009887926 -0.004143121 0.007939089 -0.001777241 0.004789608 -0.000249321 -0.000557138 -0.001084437 -0.000435105 0.004472501 0.000234327 -0.002369400 -0.000254338 0.003300987 -0.002014595 0.003305152 0.000701087 -0.003251818 -0.000794022 0.000046157 -0.003148083 0.002602068 -0.000722023 0.001047472 -0.001755940 -0.001452915 0.000989803 0.001154251 0.000728775 -0.000725714 -0.002431447 -0.000793922 -0.000073037 -0.000133405 0.000268988 -0.001084919 0.001095390 -0.002494144 0.002231247 -0.000993954 -0.000722658 0.000901331 -0.002353859 -0.000234421 0.000646261 0.001534752 0.001914889 0.001464750 -0.000297115 -0.002201740 0.001243522 -0.002323897 0.002905361 -0.000079187 -0.002868993 0.001845862 0.003529086 0.001915364 -0.002333017 0.009887926 0.002922460 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588853598164 -783.588854635479 -0.000001037315 -783.588854619267 0.000000016212 -783.588854659105 -0.000000039838 -783.588854659368 -0.000000000263 -783.588854659417 -0.000000000049 -783.588854659 6 7.810549385258e+02 -3.199216104850e+03 9.644125861706e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT22780.100S Fri Sep 30 02:36:46 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 0.909823 -0.413376 -0.414980 -0.404855 -0.919622 0.587052 0.578001 0.301649 0.309109 0.298312 -0.769613 0.448029 -0.774623 0.476757 0.331697 0.325309 -0.736961 0.423093 -0.581507 0.304352 -0.581068 0.303424 -0.00000 -24.66125 -24.65139 -24.65099 -19.16669 -19.13799 -19.13635 -19.13528 -19.13301 -19.12652 -6.87398 -1.21223 -1.16893 -1.16661 -1.06704 -1.03107 -1.02732 -1.02100 -1.01569 -1.00670 -0.59763 -0.58628 -0.55183 -0.54768 -0.54170 -0.54101 -0.53354 -0.52802 -0.51364 -0.50236 -0.44463 -0.43501 -0.42892 -0.42391 -0.41200 -0.40832 -0.40498 -0.40135 -0.39313 -0.38685 -0.38026 -0.37357 -0.34158 -0.33628 -0.33026 -0.32983 -0.32518 -0.00644 0.01572 0.02800 0.02933 0.07152 0.07272 0.08091 0.09215 0.11287 0.11473 0.12610 0.13405 0.14306 0.14649 0.15438 0.16086 0.16397 0.17482 0.17569 0.18224 0.18904 0.18985 0.19200 0.20321 0.21584 0.21937 0.22562 0.23054 0.24010 0.25130 0.25443 0.26037 0.26795 0.26864 0.27980 0.28391 0.28788 0.29545 0.29936 0.30090 0.30877 0.31416 0.32057 0.33983 0.34741 0.35636 0.37451 0.38516 0.40178 0.41126 0.41994 0.43170 0.45545 0.48208 0.49636 0.50347 0.50890 0.52351 0.52673 0.54023 0.54113 0.56202 0.56730 0.57909 0.59469 0.61733 0.62340 0.64216 0.66303 0.67584 0.68182 0.75832 0.92241 0.92711 0.95565 0.96234 0.97051 0.97959 0.98301 0.99506 1.00011 1.01182 1.01992 1.02180 1.04762 1.07340 1.08607 1.09468 1.10298 1.11064 1.12424 1.16429 1.21809 1.23065 1.24044 1.25109 1.27618 1.28284 1.29019 1.31420 1.32748 1.33318 1.34586 1.35164 1.37725 1.38510 1.38694 1.39436 1.39690 1.40930 1.42451 1.43000 1.44840 1.46049 1.46789 1.48366 1.51416 1.52224 1.54825 1.56184 1.59170 1.61801 1.62844 1.64077 1.64589 1.66668 1.67990 1.71569 1.74250 1.75446 1.77239 1.80774 1.87951 1.94458 1.97743 2.00938 2.01378 2.02481 2.03323 2.03537 2.04839 2.10297 2.18596 2.22833 2.26702 2.28457 2.31636 2.34692 2.36129 2.37495 2.40148 2.44527 2.58426 2.59387 2.60114 2.63367 2.65529 2.68809 2.70037 2.73621 2.74750 2.78469 2.82365 2.87756 3.07663 3.08981 3.09275 3.10616 3.11010 3.12088 3.14497 3.15790 3.17760 3.21054 3.22548 3.25870 3.29139 3.29612 3.30920 3.32543 3.33230 3.45899 3.60911 3.66540 3.68684 3.69930 3.72497 3.77158 3.77887 3.79787 3.79886 3.81320 3.82648 3.84352 3.87608 3.88211 3.88585 3.88932 3.91205 3.91688 3.92564 3.94448 3.96955 4.07962 4.23481 4.25418 4.37854 4.62984 4.65320 4.97411 4.99427 4.99959 5.00530 5.01368 5.07529 5.34291 5.37105 5.37595 5.40020 5.40914 5.54168 5.61195 5.63308 5.64874 5.65383 5.66971 5.78044 6.30849 6.32552 6.35339 6.37260 6.41119 6.44455 6.54708 6.60733 6.65626 14.53698 49.86468 49.87509 49.88672 49.90422 49.92553 49.95033 66.82433 66.83239 66.84804 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 0.916985 -0.391036 -0.394279 -0.429046 -0.883049 0.588509 0.583058 0.322937 0.306343 0.322486 -0.749036 0.433909 -0.761382 0.451738 0.330629 0.326428 -0.719909 0.420400 -0.652286 0.320895 -0.682801 0.338507 -0.00000 1.17221108e+00 -5.47259222e-01 -6.33304220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9795 -1.3910 -1.6097 3.6610 -46.6077 -57.3983 -75.7623 3.7648 -5.9833 -0.1646 13.3150 2.5245 -15.8395 3.7648 -5.9833 -0.1646 87.6573 -44.6405 -1.3279 2.7719 -31.3494 31.6965 -11.6900 19.0570 -2.7754 16.4363 -1262.3585 -620.3918 -615.5030 47.7729 -131.6706 39.5908 -3.4926 13.0174 -35.5893 -283.2784 -398.8548 -198.9097 55.0423 -5.2085 -23.5898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5888547 7.769E-9 7.327E-5 -5.8795088,-1.2618685,7.1413773,7.9798631,-6.1035674,-1.7964923 C01 [X(B1F3H12O6)] 1.1065961 0.8824086 -0.2672932 0.000148908 0.000025609 -0.000060470 -0.000000760 0.000055780 0.000030285 0.000004110 -0.000053524 0.000033561 -0.000079908 -0.000002199 0.000002230 -0.000197152 -0.000063179 0.000117900 0.000112988 0.000062111 0.000028036 0.000118118 0.000101648 -0.000132428 -0.000032372 -0.000007044 -0.000061918 0.000060682 -0.000017409 -0.000065526 -0.000008527 -0.000089681 -0.000054203 -0.000001870 0.000093889 0.000083369 -0.000071555 -0.000065042 -0.000102486 -0.000083800 -0.000138297 0.000125501 -0.000030247 0.000036291 -0.000096884 -0.000038444 -0.000060871 0.000022463 -0.000044895 0.000058100 -0.000021947 -0.000005013 0.000097773 0.000139267 -0.000032665 -0.000023794 -0.000017036 0.000053300 -0.000071530 0.000062731 0.000008616 0.000016219 -0.000030533 0.000146594 0.000073666 0.000000027 -0.000026105 -0.000028515 -0.000001939 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:-.9457,.776,-.1819;-1.9789,.217,.5654;-1.2643,2.0457,-.6577;.228,.8688,.638;-.6769,-.1126,-1.3499;-.5322,-1.1108,-1.1256;.0687,.2078,-1.9742;2.7756,2.6087,-.6861;-1.9938,-2.7175,1.8331;.0056,-.4772,3.5887;1.2472,.6745,-2.8494;1.8271,1.1132,-2.1824;-.3706,-2.5769,-.8391;-.6115,-2.7427,.1091;.9614,1.3758,-3.4497;.5561,-2.8366,-.9234;-1.0613,-2.9538,1.7499;-.5732,-2.2283,2.2021;2.619,1.656,-.6994;1.8629,1.5158,-.1064;.4298,-.9049,2.8338;.3785,-.2519,2.1161; Gaussian 16 GINC-CIBELES2-243 LAMSABHI Optimization 6Agua-BF3 CONF53 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:-.9457,.776,-.1819;-1.9789,.217,.5654;-1.2643,2.0457,-.6577;.228,.8688,.638;-.6769,-.1126,-1.3499;-.5322,-1.1108,-1.1256;.0687,.2078,-1.9742;2.7756,2.6087,-.6861;-1.9938,-2.7175,1.8331;.0056,-.4772,3.5887;1.2472,.6745,-2.8494;1.8271,1.1132,-2.1824;-.3706,-2.5769,-.8391;-.6115,-2.7427,.1091;.9615,1.3758,-3.4497;.5561,-2.8366,-.9234;-1.0613,-2.9538,1.7499;-.5732,-2.2283,2.2021;2.619,1.656,-.6994;1.8629,1.5158,-.1064;.4298,-.9049,2.8338;.3785,-.2519,2.1161; Optimization 6Agua-BF3 CONF53 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/CONF53/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 1.3923 1.3928 1.4347 1.4921 1.0333 1.0239 1.5025 1.5403 0.9656 0.9656 0.9658 0.9868 0.9663 1.7666 0.9922 0.9661 1.7144 0.9844 1.7766 0.9711 0.9717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 112.3109 109.0475 108.3438 108.8692 108.4617 109.785 115.5085 114.9687 109.4335 101.5499 110.2845 105.727 108.6106 110.4147 105.7491 107.7987 105.0001 102.6405 112.7895 105.091 96.8469 111.0951 104.8599 102.0142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 1 1 1 10 16 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.7789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.267 167.2971 177.3539 176.2039 178.293 182.9261 172.6849 179.2221 186.3082 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 -51.2638 179.7716 -173.4282 57.6072 67.7268 -61.2378 31.7098 -79.9141 -98.7864 149.5896 9.3112 -106.8155 142.0401 25.9134 -116.2118 -8.152 -3.0552 105.0046 63.2144 -46.8726 -178.5216 71.3914 34.1467 -77.216 145.9239 34.5612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00092 0.00141 0.00330 0.00448 0.00624 0.00732 0.00771 0.00953 0.01007 0.01078 0.01100 0.01270 0.01312 0.01422 0.01690 0.02023 0.02108 0.02226 0.02274 0.02351 0.02521 0.03116 0.03251 0.03454 0.03678 0.03931 0.04472 0.05280 0.06085 0.07068 0.07400 0.07606 0.08207 0.08398 0.09159 0.09538 0.11426 0.12167 0.14369 0.18655 0.19293 0.26227 0.29688 0.33029 0.34446 0.35325 0.39653 0.43364 0.45258 0.46102 0.49025 0.49807 0.52382 0.52405 0.52434 0.52502 0.52581 0.70756 1.51679 Angle between quadratic step and forces= 72.96 degrees. 1 2 3 0.01132046 0.00009471 0.00000001 0.00007070 0.00001587 0.00001587 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 2.63097 2.63204 2.71119 2.81960 1.95263 1.93480 2.83932 2.91082 1.82474 1.82473 1.82501 1.86476 1.82604 3.33846 1.87507 1.82571 3.23966 1.86031 3.35731 1.83506 1.83623 1.96019 1.90324 1.89096 1.90013 1.89301 1.91611 2.01600 2.00658 1.90998 1.77238 1.92483 1.84528 1.89561 1.92710 1.84567 1.88144 1.83260 1.79141 1.96855 1.83418 1.69030 1.93898 1.83015 1.78048 3.17264 3.11135 2.91989 3.09541 3.07534 3.11180 3.19266 3.01392 3.12802 3.25169 -0.89472 3.13761 -3.02689 1.00544 1.18206 -1.06880 0.55344 -1.39476 -1.72415 2.61083 0.16251 -1.86428 2.47907 0.45227 -2.02828 -0.14228 -0.05332 1.83268 1.10330 -0.81808 -3.11579 1.24602 0.59597 -1.34767 2.54685 0.60321 -0.00000 -0.00006 -0.00007 -0.00004 0.00001 0.00012 0.00004 -0.00009 0.00000 -0.00007 -0.00006 -0.00010 -0.00005 0.00002 -0.00014 -0.00003 -0.00004 -0.00009 -0.00003 -0.00001 -0.00002 -0.00005 -0.00006 0.00005 -0.00001 -0.00003 0.00009 0.00009 -0.00008 -0.00002 -0.00005 -0.00000 0.00004 -0.00004 -0.00002 -0.00000 -0.00002 0.00007 -0.00011 -0.00010 -0.00001 -0.00001 -0.00016 0.00004 -0.00006 0.00008 -0.00002 -0.00004 -0.00005 -0.00003 -0.00004 0.00010 0.00000 0.00012 0.00007 -0.00004 -0.00003 -0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 0.00003 -0.00001 0.00000 -0.00004 0.00005 0.00004 -0.00004 -0.00005 0.00002 0.00007 -0.00004 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 0.00019 -0.00004 -0.00020 -0.00051 -0.00082 0.00161 0.00361 -0.00594 0.00005 -0.00006 -0.00013 -0.00022 -0.00008 0.00188 -0.00034 -0.00004 0.00147 -0.00008 0.00033 0.00001 0.00003 -0.00030 -0.00031 0.00045 -0.00012 -0.00022 0.00052 0.00126 -0.00058 0.00026 0.00178 -0.00110 0.00045 -0.00211 -0.00311 -0.00007 -0.00867 -0.00043 -0.00499 -0.00871 -0.00050 -0.00290 -0.01735 -0.00003 -0.00337 0.00257 0.00019 -0.00034 -0.00309 -0.00010 -0.00229 0.00073 0.00157 -0.00002 -0.00608 0.00225 0.00119 0.00247 0.00142 0.00245 0.00139 0.00229 0.00139 0.00094 0.00004 -0.00599 -0.00373 -0.00381 -0.00155 0.00125 -0.00276 0.00067 -0.00334 -0.01529 -0.00933 -0.02057 -0.01460 0.02507 0.03369 0.01296 0.02158 0.00019 -0.00004 -0.00020 -0.00050 -0.00082 0.00161 0.00361 -0.00594 0.00005 -0.00006 -0.00013 -0.00022 -0.00008 0.00188 -0.00034 -0.00004 0.00147 -0.00008 0.00033 0.00001 0.00003 -0.00030 -0.00031 0.00045 -0.00012 -0.00022 0.00052 0.00126 -0.00058 0.00026 0.00178 -0.00110 0.00045 -0.00212 -0.00311 -0.00007 -0.00871 -0.00047 -0.00501 -0.00871 -0.00052 -0.00291 -0.01737 -0.00011 -0.00341 0.00256 0.00019 -0.00034 -0.00310 -0.00011 -0.00229 0.00073 0.00157 -0.00002 -0.00609 0.00225 0.00119 0.00247 0.00142 0.00244 0.00139 0.00229 0.00139 0.00094 0.00004 -0.00599 -0.00373 -0.00380 -0.00154 0.00124 -0.00275 0.00066 -0.00333 -0.01528 -0.00934 -0.02055 -0.01462 0.02509 0.03364 0.01300 0.02155 2.63116 2.63200 2.71098 2.81910 1.95181 1.93641 2.84294 2.90488 1.82479 1.82467 1.82489 1.86454 1.82595 3.34034 1.87473 1.82566 3.24113 1.86024 3.35764 1.83507 1.83627 1.95989 1.90293 1.89141 1.90001 1.89280 1.91663 2.01726 2.00600 1.91024 1.77416 1.92373 1.84574 1.89350 1.92399 1.84560 1.87273 1.83212 1.78640 1.95984 1.83366 1.68738 1.92160 1.83005 1.77708 3.17520 3.11154 2.91955 3.09231 3.07522 3.10951 3.19339 3.01549 3.12799 3.24561 -0.89248 3.13880 -3.02442 1.00686 1.18450 -1.06741 0.55573 -1.39337 -1.72321 2.61087 0.15652 -1.86801 2.47526 0.45073 -2.02704 -0.14503 -0.05266 1.82935 1.08802 -0.82742 -3.13634 1.23140 0.62106 -1.31403 2.55985 0.62476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000056 0.049643 0.011329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.743592e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.1696762762 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) -0.0207132120 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.392250 0.000000 1.392816 2.313141 0.000000 1.434698 2.302275 2.300176 0.000000 1.492069 2.339270 2.341454 2.394541 0.000000 2.149843 2.591408 3.273894 2.758120 1.033285 0.000000 2.136415 3.262214 2.624466 2.699213 1.023853 1.679264 0.000000 4.178622 5.467307 4.079002 3.357197 4.445870 4.996973 3.840649 0.000000 4.166993 3.196740 5.424471 4.384831 4.318740 3.670368 5.225589 7.580419 0.000000 4.085674 3.682489 5.099962 3.250804 4.998848 4.786982 5.605213 5.955634 3.478371 0.000000 3.454674 4.719910 3.604300 3.638498 2.563215 3.053734 1.540338 3.279800 6.628427 6.657118 0.000000 3.435723 4.779011 3.570835 3.251381 2.909575 3.410213 1.988734 2.318393 6.737809 6.257182 0.986789 0.000000 3.464780 3.516373 4.711649 3.796454 2.535226 1.502506 3.039046 6.067345 3.129683 4.914815 4.150959 4.500143 0.000000 3.546490 3.292050 4.893094 3.745325 3.008343 2.047835 3.675299 6.382981 2.209844 4.197724 4.887212 5.105447 0.992242 0.000000 3.830850 5.109688 3.632840 4.183788 3.050989 3.716959 2.082881 3.528212 7.307310 7.340688 0.966297 1.557048 4.920723 5.665775 0.000000 3.982021 4.238792 5.217388 4.034356 3.020303 2.050266 3.257268 5.885083 3.756935 5.121447 4.063873 4.336057 0.966122 1.561514 4.928557 0.000000 4.202041 3.507083 5.552767 4.184656 4.222451 3.456147 5.014104 7.183162 0.965603 3.263951 6.296631 6.351870 2.705870 1.714354 7.062060 3.126688 0.000000 3.853341 3.261060 5.188766 3.560989 4.135671 3.510562 4.877280 6.553883 1.547112 2.307402 6.103960 6.012574 3.067795 2.155634 6.876597 3.378530 0.984435 0.000000 3.707979 4.981035 3.902999 2.850450 3.796570 4.215103 3.197849 0.965611 6.842450 5.455964 2.732761 1.766636 5.184079 5.517083 3.223370 4.948665 6.386999 5.804881 0.000000 2.905334 4.110620 3.219292 1.909325 3.263178 3.697878 2.901437 1.537415 6.046215 4.590749 2.934457 2.114954 4.719676 4.929869 3.465488 4.617207 5.654557 5.028126 0.971074 0.000000 3.716472 3.493775 4.875154 2.829964 4.399570 4.079812 4.948266 5.498997 3.187583 0.965756 5.955033 5.584613 4.114157 3.447572 6.705748 4.226630 2.756109 1.776611 4.882078 4.069246 0.000000 2.844459 2.860412 3.958781 1.861068 3.625821 3.475023 4.127673 4.667130 3.433235 1.535643 5.125395 4.737008 3.834033 3.348447 5.828163 3.993883 3.083406 2.195270 4.072724 3.204352 0.971692 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:.3475,-.2848,1.1178;-.8856,-.3176,1.7634;1.395,-.6507,1.9597;.3148,-1.1836,.0001;.5901,1.1075,.6394;-.1764,1.5289,.0893;1.4781,1.2475,.1492;3.2689,-1.7222,-1.5013;-3.6882,.5386,.4861;-2.5631,-2.5578,-.6299;2.7835,1.4084,-.6524;2.866,.5209,-1.0758;-1.2932,2.19,-.6679;-2.0992,1.6141,-.61;3.5376,1.4838,-.0529;-1.0769,2.2447,-1.6079;-3.4547,.5768,-.4501;-3.0742,-.3079,-.6541;2.5751,-1.0924,-1.7343;1.8253,-1.3184,-1.1601;-2.2156,-1.795,-1.1097;-1.3336,-1.6433,-.7313; 0.9798974 0.5575189 0.5422190 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= 2.30D-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 -783.588854659441 -783.588854659 1 7.810549314113e+02 -3.199216085575e+03 9.644125740104e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 1415577600 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= 3.12D+01 9.58D-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= 1.75D+00 1.48D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.24D-02 2.48D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.34D-05 9.55D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.93D-07 3.46D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 3.17D-10 1.67D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 3.00D-13 4.63D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 3.74D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.961 0.205 80.144 -1.150 0.453 77.339 81.198 0.146 74.859 -1.125 0.122 73.917 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3893.700S Fri Sep 30 02:46:20 2022 -24.66125 -24.65139 -24.65099 -19.16669 -19.13799 -19.13635 -19.13528 -19.13301 -19.12652 -6.87398 -1.21223 -1.16893 -1.16661 -1.06704 -1.03107 -1.02732 -1.02100 -1.01569 -1.00670 -0.59763 -0.58628 -0.55183 -0.54768 -0.54170 -0.54101 -0.53354 -0.52802 -0.51364 -0.50236 -0.44463 -0.43501 -0.42892 -0.42391 -0.41200 -0.40832 -0.40498 -0.40135 -0.39313 -0.38685 -0.38026 -0.37357 -0.34158 -0.33628 -0.33026 -0.32983 -0.32518 -0.00644 0.01572 0.02800 0.02933 0.07152 0.07272 0.08091 0.09215 0.11287 0.11473 0.12610 0.13405 0.14306 0.14649 0.15438 0.16086 0.16397 0.17482 0.17569 0.18224 0.18904 0.18985 0.19200 0.20321 0.21584 0.21937 0.22562 0.23054 0.24010 0.25130 0.25443 0.26037 0.26795 0.26864 0.27980 0.28391 0.28788 0.29545 0.29936 0.30090 0.30877 0.31416 0.32057 0.33983 0.34741 0.35636 0.37451 0.38516 0.40178 0.41126 0.41994 0.43170 0.45545 0.48208 0.49636 0.50347 0.50890 0.52351 0.52673 0.54023 0.54113 0.56202 0.56730 0.57909 0.59469 0.61733 0.62340 0.64216 0.66303 0.67584 0.68182 0.75832 0.92242 0.92711 0.95565 0.96234 0.97051 0.97959 0.98301 0.99506 1.00011 1.01182 1.01992 1.02180 1.04762 1.07340 1.08607 1.09468 1.10298 1.11064 1.12424 1.16429 1.21809 1.23065 1.24044 1.25109 1.27618 1.28284 1.29019 1.31420 1.32748 1.33318 1.34586 1.35164 1.37725 1.38510 1.38694 1.39436 1.39690 1.40930 1.42451 1.43000 1.44840 1.46049 1.46789 1.48366 1.51416 1.52224 1.54825 1.56184 1.59170 1.61801 1.62844 1.64077 1.64589 1.66668 1.67990 1.71569 1.74250 1.75446 1.77239 1.80774 1.87951 1.94458 1.97743 2.00938 2.01378 2.02481 2.03323 2.03537 2.04839 2.10297 2.18596 2.22833 2.26702 2.28457 2.31636 2.34692 2.36129 2.37495 2.40148 2.44527 2.58426 2.59387 2.60114 2.63367 2.65529 2.68809 2.70037 2.73621 2.74750 2.78469 2.82365 2.87756 3.07663 3.08981 3.09275 3.10616 3.11010 3.12088 3.14497 3.15790 3.17760 3.21054 3.22548 3.25870 3.29139 3.29612 3.30920 3.32543 3.33230 3.45900 3.60911 3.66540 3.68684 3.69930 3.72497 3.77158 3.77887 3.79787 3.79886 3.81320 3.82648 3.84352 3.87608 3.88211 3.88585 3.88932 3.91205 3.91688 3.92564 3.94448 3.96955 4.07962 4.23481 4.25418 4.37854 4.62984 4.65320 4.97411 4.99427 4.99959 5.00530 5.01368 5.07529 5.34291 5.37105 5.37595 5.40020 5.40914 5.54168 5.61195 5.63308 5.64874 5.65383 5.66971 5.78044 6.30849 6.32552 6.35339 6.37260 6.41119 6.44455 6.54708 6.60733 6.65626 14.53698 49.86468 49.87509 49.88672 49.90422 49.92553 49.95033 66.82433 66.83239 66.84804 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 0.916985 -0.391036 -0.394279 -0.429046 -0.883048 0.588509 0.583058 0.322937 0.306343 0.322487 -0.749036 0.433909 -0.761383 0.451738 0.330629 0.326428 -0.719909 0.420400 -0.652286 0.320895 -0.682801 0.338507 -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 0.916985 -0.391036 -0.394279 -0.429046 0.288519 0.015502 0.016784 0.006833 -0.008453 -0.021808 0.00000 1.17221133e+00 -5.47259323e-01 -6.33303615e-01 8.59607003e+01 2.05317800e-01 8.01444513e+01 -1.15008186e+00 4.53203644e-01 7.73394325e+01 -14.0681 -0.0002 0.0009 0.0013 4.4462 20.3899 27.3593 34.3930 40.2728 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 -783.5888547 2.314E-9 7.327E-5 0.1592736 0.1783718 -783.4104829 -783.4095387 -783.4776256 -5.8795079,-1.2618688,7.1413767,7.979862,-6.1035666,-1.7964921 C01 [X(B1F3H12O6)] 1.1065957 0.8824091 -0.2672934 2.3354526 -0.0490036 0.0183246 -0.0596718 2.3262786 0.0757682 -0.0185788 0.0845844 2.3640859 -0.9991627 -0.1854785 0.2868943 -0.194321 -0.6875131 0.1391822 0.3030365 0.1290003 -0.8104358 -0.6347801 0.1642462 -0.0587468 0.1840504 -1.20098 0.1979324 -0.0495017 0.1942452 -0.6730779 -1.1731793 -0.0798706 -0.3207566 -0.0687226 -0.6734811 0.0546976 -0.3004796 0.0478037 -1.0086479 -1.0246084 -0.0086765 0.3474591 -0.0235105 -1.6128231 -0.0117425 0.3621793 0.0025864 -1.3135277 0.3951615 -0.1413143 0.0737618 -0.1173502 1.7157361 -0.2655972 0.0699808 -0.2835839 0.4050457 1.0443623 0.3273381 -0.5571604 0.3273378 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0.1731417 0.2766956 0.7255692 0.1599604 0.1507219 0.1576573 0.5104123 -0.9189737 -0.1405508 -0.1437195 -0.1279542 -0.6940775 0.003666 -0.1618891 0.0059806 -0.9872799 0.6067086 0.0991129 -0.0435166 0.1219476 0.3948109 -0.0843907 -0.0584173 -0.0709359 0.4298989 -0.8863743 -0.2075624 -0.1144287 -0.2097622 -0.8404147 0.0037518 -0.1055281 -0.0053366 -0.9032454 0.4172306 0.0301986 0.0231042 0.0044237 0.4307165 -0.1526492 0.0469228 -0.1677534 0.6333323 79.4740042|3.147091|81.359781|-1.9536931|-2.166306|82.6107989 0.000148868 0.000025631 -0.000060556 -0.000000717 0.000055802 0.000030253 0.000004133 -0.000053623 0.000033602 -0.000079928 -0.000002202 0.000002222 -0.000197050 -0.000063201 0.000117963 0.000112960 0.000062265 0.000028001 0.000118012 0.000101601 -0.000132354 -0.000032372 -0.000007049 -0.000061916 0.000060682 -0.000017407 -0.000065525 -0.000008555 -0.000089665 -0.000054165 -0.000001848 0.000093908 0.000083357 -0.000071560 -0.000065048 -0.000102496 -0.000083812 -0.000138335 0.000125485 -0.000030253 0.000036290 -0.000096855 -0.000038439 -0.000060873 0.000022465 -0.000044876 0.000058095 -0.000021949 -0.000005005 0.000097783 0.000139264 -0.000032671 -0.000023801 -0.000017039 0.000053297 -0.000071525 0.000062733 0.000008618 0.000016218 -0.000030535 0.000146626 0.000073616 0.000000031 -0.000026111 -0.000028482 -0.000001988 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:-.9457,.776,-.1819;-1.9789,.217,.5654;-1.2643,2.0457,-.6577;.228,.8688,.638;-.6769,-.1126,-1.3499;-.5322,-1.1108,-1.1256;.0687,.2078,-1.9742;2.7756,2.6087,-.6861;-1.9938,-2.7175,1.8331;.0056,-.4772,3.5887;1.2472,.6745,-2.8494;1.8271,1.1132,-2.1824;-.3706,-2.5769,-.8391;-.6115,-2.7427,.1091;.9614,1.3758,-3.4497;.5561,-2.8366,-.9234;-1.0613,-2.9538,1.7499;-.5732,-2.2283,2.2021;2.619,1.656,-.6994;1.8629,1.5158,-.1064;.4298,-.9049,2.8338;.3785,-.2519,2.1161; Gaussian 16 30-Sep-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:-.9457,.776,-.1819;-1.9789,.217,.5654;-1.2643,2.0457,-.6577;.228,.8688,.638;-.6769,-.1126,-1.3499;-.5322,-1.1108,-1.1256;.0687,.2078,-1.9742;2.7756,2.6087,-.6861;-1.9938,-2.7175,1.8331;.0056,-.4772,3.5887;1.2472,.6745,-2.8494;1.8271,1.1132,-2.1824;-.3706,-2.5769,-.8391;-.6115,-2.7427,.1091;.9615,1.3758,-3.4497;.5561,-2.8366,-.9234;-1.0613,-2.9538,1.7499;-.5732,-2.2283,2.2021;2.619,1.656,-.6994;1.8629,1.5158,-.1064;.4298,-.9049,2.8338;.3785,-.2519,2.1161; 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 CONF53 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 46 670.1696762762 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) -0.0207132120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392250 0.000000 1.392816 2.313141 0.000000 1.434698 2.302275 2.300176 0.000000 1.492069 2.339270 2.341454 2.394541 0.000000 2.149843 2.591408 3.273894 2.758120 1.033285 0.000000 2.136415 3.262214 2.624466 2.699213 1.023853 1.679264 0.000000 4.178622 5.467307 4.079002 3.357197 4.445870 4.996973 3.840649 0.000000 4.166993 3.196740 5.424471 4.384831 4.318740 3.670368 5.225589 7.580419 0.000000 4.085674 3.682489 5.099962 3.250804 4.998848 4.786982 5.605213 5.955634 3.478371 0.000000 3.454674 4.719910 3.604300 3.638498 2.563215 3.053734 1.540338 3.279800 6.628427 6.657118 0.000000 3.435723 4.779011 3.570835 3.251381 2.909575 3.410213 1.988734 2.318393 6.737809 6.257182 0.986789 0.000000 3.464780 3.516373 4.711649 3.796454 2.535226 1.502506 3.039046 6.067345 3.129683 4.914815 4.150959 4.500143 0.000000 3.546490 3.292050 4.893094 3.745325 3.008343 2.047835 3.675299 6.382981 2.209844 4.197724 4.887212 5.105447 0.992242 0.000000 3.830850 5.109688 3.632840 4.183788 3.050989 3.716959 2.082881 3.528212 7.307310 7.340688 0.966297 1.557048 4.920723 5.665775 0.000000 3.982021 4.238792 5.217388 4.034356 3.020303 2.050266 3.257268 5.885083 3.756935 5.121447 4.063873 4.336057 0.966122 1.561514 4.928557 0.000000 4.202041 3.507083 5.552767 4.184656 4.222451 3.456147 5.014104 7.183162 0.965603 3.263951 6.296631 6.351870 2.705870 1.714354 7.062060 3.126688 0.000000 3.853341 3.261060 5.188766 3.560989 4.135671 3.510562 4.877280 6.553883 1.547112 2.307402 6.103960 6.012574 3.067795 2.155634 6.876597 3.378530 0.984435 0.000000 3.707979 4.981035 3.902999 2.850450 3.796570 4.215103 3.197849 0.965611 6.842450 5.455964 2.732761 1.766636 5.184079 5.517083 3.223370 4.948665 6.386999 5.804881 0.000000 2.905334 4.110620 3.219292 1.909325 3.263178 3.697878 2.901437 1.537415 6.046215 4.590749 2.934457 2.114954 4.719676 4.929869 3.465488 4.617207 5.654557 5.028126 0.971074 0.000000 3.716472 3.493775 4.875154 2.829964 4.399570 4.079812 4.948266 5.498997 3.187583 0.965756 5.955033 5.584613 4.114157 3.447572 6.705748 4.226630 2.756109 1.776611 4.882078 4.069246 0.000000 2.844459 2.860412 3.958781 1.861068 3.625821 3.475023 4.127673 4.667130 3.433235 1.535643 5.125395 4.737008 3.834033 3.348447 5.828163 3.993883 3.083406 2.195270 4.072724 3.204352 0.971692 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:.3475,-.2848,1.1178;-.8856,-.3176,1.7634;1.395,-.6507,1.9597;.3148,-1.1836,.0001;.5901,1.1075,.6394;-.1764,1.5289,.0893;1.4781,1.2475,.1492;3.2689,-1.7222,-1.5013;-3.6882,.5386,.4861;-2.5631,-2.5578,-.6299;2.7835,1.4084,-.6524;2.866,.5209,-1.0758;-1.2932,2.19,-.6679;-2.0992,1.6141,-.61;3.5376,1.4838,-.0529;-1.0769,2.2447,-1.6079;-3.4547,.5768,-.4501;-3.0742,-.3079,-.6541;2.5751,-1.0924,-1.7343;1.8253,-1.3184,-1.1601;-2.2156,-1.795,-1.1097;-1.3336,-1.6433,-.7313; 0.9798974 0.5575189 0.5422190 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= 2.30D-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 -783.588854659432 -783.588854659 1 7.810549396056e+02 -3.199216086251e+03 9.644125664914e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT88S Fri Sep 30 02:46:32 2022 -24.66125 -24.65139 -24.65099 -19.16669 -19.13799 -19.13635 -19.13528 -19.13301 -19.12652 -6.87398 -1.21223 -1.16893 -1.16661 -1.06704 -1.03107 -1.02732 -1.02100 -1.01569 -1.00670 -0.59763 -0.58628 -0.55183 -0.54768 -0.54170 -0.54101 -0.53354 -0.52802 -0.51364 -0.50236 -0.44463 -0.43501 -0.42892 -0.42391 -0.41200 -0.40832 -0.40498 -0.40135 -0.39313 -0.38685 -0.38026 -0.37357 -0.34158 -0.33628 -0.33026 -0.32983 -0.32518 -0.00644 0.01572 0.02800 0.02933 0.07152 0.07272 0.08091 0.09215 0.11287 0.11473 0.12610 0.13405 0.14306 0.14649 0.15438 0.16086 0.16397 0.17482 0.17569 0.18224 0.18904 0.18985 0.19200 0.20321 0.21584 0.21937 0.22562 0.23054 0.24010 0.25130 0.25443 0.26037 0.26795 0.26864 0.27980 0.28391 0.28788 0.29545 0.29936 0.30090 0.30877 0.31416 0.32057 0.33983 0.34741 0.35636 0.37451 0.38516 0.40178 0.41126 0.41994 0.43170 0.45545 0.48208 0.49636 0.50347 0.50890 0.52351 0.52673 0.54023 0.54113 0.56202 0.56730 0.57909 0.59469 0.61733 0.62340 0.64216 0.66303 0.67584 0.68182 0.75832 0.92241 0.92711 0.95565 0.96234 0.97051 0.97959 0.98301 0.99506 1.00011 1.01182 1.01992 1.02180 1.04762 1.07340 1.08607 1.09468 1.10298 1.11064 1.12424 1.16429 1.21809 1.23065 1.24044 1.25109 1.27618 1.28284 1.29019 1.31420 1.32748 1.33318 1.34586 1.35164 1.37725 1.38510 1.38694 1.39436 1.39690 1.40930 1.42451 1.43000 1.44840 1.46049 1.46789 1.48366 1.51416 1.52224 1.54825 1.56184 1.59170 1.61801 1.62844 1.64077 1.64589 1.66668 1.67990 1.71569 1.74250 1.75446 1.77239 1.80774 1.87951 1.94458 1.97743 2.00938 2.01378 2.02481 2.03323 2.03537 2.04839 2.10297 2.18596 2.22833 2.26702 2.28457 2.31636 2.34692 2.36129 2.37495 2.40148 2.44527 2.58426 2.59387 2.60114 2.63367 2.65529 2.68809 2.70037 2.73621 2.74750 2.78469 2.82365 2.87756 3.07663 3.08981 3.09275 3.10616 3.11010 3.12088 3.14497 3.15790 3.17760 3.21054 3.22548 3.25870 3.29139 3.29612 3.30920 3.32543 3.33230 3.45899 3.60911 3.66540 3.68684 3.69930 3.72497 3.77158 3.77887 3.79787 3.79886 3.81320 3.82648 3.84352 3.87608 3.88211 3.88585 3.88932 3.91205 3.91688 3.92564 3.94448 3.96955 4.07962 4.23481 4.25418 4.37854 4.62984 4.65320 4.97411 4.99427 4.99959 5.00530 5.01368 5.07529 5.34291 5.37105 5.37595 5.40020 5.40914 5.54168 5.61195 5.63308 5.64874 5.65383 5.66971 5.78044 6.30849 6.32552 6.35339 6.37260 6.41119 6.44455 6.54708 6.60733 6.65626 14.53698 49.86468 49.87509 49.88672 49.90422 49.92553 49.95033 66.82433 66.83239 66.84804 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 0.916985 -0.391036 -0.394279 -0.429046 -0.883049 0.588509 0.583058 0.322937 0.306343 0.322486 -0.749036 0.433909 -0.761382 0.451738 0.330629 0.326428 -0.719909 0.420400 -0.652286 0.320895 -0.682801 0.338507 -0.00000 2.9795 -1.3910 -1.6097 3.6610 -46.6077 -57.3983 -75.7623 3.7648 -5.9833 -0.1646 13.3150 2.5245 -15.8395 3.7648 -5.9833 -0.1646 87.6573 -44.6405 -1.3279 2.7719 -31.3494 31.6965 -11.6900 19.0570 -2.7754 16.4363 -1262.3585 -620.3919 -615.5030 47.7729 -131.6707 39.5908 -3.4926 13.0174 -35.5893 -283.2784 -398.8548 -198.9097 55.0423 -5.2085 -23.5898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-243 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5888547 RMSD=3.075e-09 Dipole=1.1065965,0.8824084,-0.2672931 Quadrupole=-5.8795088,-1.2618686,7.1413773,7.9798634,-6.1035672,-1.7964921 PG=C01 [X(B1F3H12O6)] 0 -0.9456930711 0.7760483805 -0.1818811236 0 -1.978890665 0.2170379097 0.5653609116 0 -1.2642809786 2.0456928835 -0.657740256 0 0.2279952326 0.8688403845 0.6379991995 0 -0.6768765133 -0.112606903 -1.3499134515 0 -0.5322147517 -1.1108203431 -1.1255906535 0 0.0687370088 0.2077815978 -1.9741623731 0 2.7755735536 2.6087447067 -0.6861420035 0 -1.9937900425 -2.717543586 1.8330980557 0 0.0056291943 -0.4771638526 3.5886858213 0 1.2471619209 0.6745267725 -2.8494366747 0 1.8271244796 1.1131996268 -2.1823823879 0 -0.3706339903 -2.5768769127 -0.8390715572 0 -0.6115443254 -2.7426542451 0.1090972331 0 0.9614499474 1.3758182765 -3.4496775924 0 0.5560899964 -2.8366007215 -0.9234388221 0 -1.061252139 -2.953842766 1.7498809902 0 -0.573220807 -2.2282933116 2.2021143517 0 2.6189923303 1.6560059783 -0.6993751134 0 1.862872254 1.5157989316 -0.1064086633 0 0.4297729612 -0.9049352479 2.8338360757 0 0.3784767754 -0.2519104636 2.1161222422 Gaussian 16 30-Sep-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:-.9457,.776,-.1819;-1.9789,.217,.5654;-1.2643,2.0457,-.6577;.228,.8688,.638;-.6769,-.1126,-1.3499;-.5322,-1.1108,-1.1256;.0687,.2078,-1.9742;2.7756,2.6087,-.6861;-1.9938,-2.7175,1.8331;.0056,-.4772,3.5887;1.2472,.6745,-2.8494;1.8271,1.1132,-2.1824;-.3706,-2.5769,-.8391;-.6115,-2.7427,.1091;.9615,1.3758,-3.4497;.5561,-2.8366,-.9234;-1.0613,-2.9538,1.7499;-.5732,-2.2283,2.2021;2.619,1.656,-.6994;1.8629,1.5158,-.1064;.4298,-.9049,2.8338;.3785,-.2519,2.1161; 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 CONF53 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 46 670.1696762762 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) -0.0207132120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392250 0.000000 1.392816 2.313141 0.000000 1.434698 2.302275 2.300176 0.000000 1.492069 2.339270 2.341454 2.394541 0.000000 2.149843 2.591408 3.273894 2.758120 1.033285 0.000000 2.136415 3.262214 2.624466 2.699213 1.023853 1.679264 0.000000 4.178622 5.467307 4.079002 3.357197 4.445870 4.996973 3.840649 0.000000 4.166993 3.196740 5.424471 4.384831 4.318740 3.670368 5.225589 7.580419 0.000000 4.085674 3.682489 5.099962 3.250804 4.998848 4.786982 5.605213 5.955634 3.478371 0.000000 3.454674 4.719910 3.604300 3.638498 2.563215 3.053734 1.540338 3.279800 6.628427 6.657118 0.000000 3.435723 4.779011 3.570835 3.251381 2.909575 3.410213 1.988734 2.318393 6.737809 6.257182 0.986789 0.000000 3.464780 3.516373 4.711649 3.796454 2.535226 1.502506 3.039046 6.067345 3.129683 4.914815 4.150959 4.500143 0.000000 3.546490 3.292050 4.893094 3.745325 3.008343 2.047835 3.675299 6.382981 2.209844 4.197724 4.887212 5.105447 0.992242 0.000000 3.830850 5.109688 3.632840 4.183788 3.050989 3.716959 2.082881 3.528212 7.307310 7.340688 0.966297 1.557048 4.920723 5.665775 0.000000 3.982021 4.238792 5.217388 4.034356 3.020303 2.050266 3.257268 5.885083 3.756935 5.121447 4.063873 4.336057 0.966122 1.561514 4.928557 0.000000 4.202041 3.507083 5.552767 4.184656 4.222451 3.456147 5.014104 7.183162 0.965603 3.263951 6.296631 6.351870 2.705870 1.714354 7.062060 3.126688 0.000000 3.853341 3.261060 5.188766 3.560989 4.135671 3.510562 4.877280 6.553883 1.547112 2.307402 6.103960 6.012574 3.067795 2.155634 6.876597 3.378530 0.984435 0.000000 3.707979 4.981035 3.902999 2.850450 3.796570 4.215103 3.197849 0.965611 6.842450 5.455964 2.732761 1.766636 5.184079 5.517083 3.223370 4.948665 6.386999 5.804881 0.000000 2.905334 4.110620 3.219292 1.909325 3.263178 3.697878 2.901437 1.537415 6.046215 4.590749 2.934457 2.114954 4.719676 4.929869 3.465488 4.617207 5.654557 5.028126 0.971074 0.000000 3.716472 3.493775 4.875154 2.829964 4.399570 4.079812 4.948266 5.498997 3.187583 0.965756 5.955033 5.584613 4.114157 3.447572 6.705748 4.226630 2.756109 1.776611 4.882078 4.069246 0.000000 2.844459 2.860412 3.958781 1.861068 3.625821 3.475023 4.127673 4.667130 3.433235 1.535643 5.125395 4.737008 3.834033 3.348447 5.828163 3.993883 3.083406 2.195270 4.072724 3.204352 0.971692 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:.3475,-.2848,1.1178;-.8856,-.3176,1.7634;1.395,-.6507,1.9597;.3148,-1.1836,.0001;.5901,1.1075,.6394;-.1764,1.5289,.0893;1.4781,1.2475,.1492;3.2689,-1.7222,-1.5013;-3.6882,.5386,.4861;-2.5631,-2.5578,-.6299;2.7835,1.4084,-.6524;2.866,.5209,-1.0758;-1.2932,2.19,-.6679;-2.0992,1.6141,-.61;3.5376,1.4838,-.0529;-1.0769,2.2447,-1.6079;-3.4547,.5768,-.4501;-3.0742,-.3079,-.6541;2.5751,-1.0924,-1.7343;1.8253,-1.3184,-1.1601;-2.2156,-1.795,-1.1097;-1.3336,-1.6433,-.7313; 0.9798974 0.5575189 0.5422190 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= 2.30D-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 -783.588854659432 -783.588854659 1 7.810549396056e+02 -3.199216086251e+03 9.644125664914e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.8374 158.20 0.0423 0.000 45 47 -0.15731 46 47 0.63223 46 48 -0.23943 -783.300834498 2 Singlet-A 7.9105 156.73 0.0011 0.000 44 47 -0.33511 44 48 -0.18319 45 47 0.54543 45 48 -0.11178 46 47 0.12409 3 Singlet-A 7.9304 156.34 0.1200 0.000 44 47 0.56119 44 48 0.11873 45 47 0.32601 45 48 -0.18198 4 Singlet-A 8.1260 152.58 0.0775 0.000 42 48 0.11900 43 47 0.66773 43 49 0.12776 5 Singlet-A 8.2558 150.18 0.0479 0.000 42 47 0.65376 42 48 0.14608 43 48 0.14948 6 Singlet-A 8.5962 144.23 0.0086 0.000 46 47 0.26581 46 48 0.63501 7 Singlet-A 8.7191 142.20 0.0219 0.000 44 47 -0.23891 44 48 0.58711 45 48 -0.26937 8 Singlet-A 8.7246 142.11 0.0134 0.000 44 48 0.26727 45 47 0.24693 45 48 0.57268 46 49 -0.10892 9 Singlet-A 8.8839 139.56 0.0043 0.000 41 47 -0.19392 42 47 -0.19369 42 48 0.10154 43 48 0.58915 46 49 -0.16645 10 Singlet-A 8.9355 138.75 0.0076 0.000 43 48 0.17275 45 48 0.14423 46 49 0.62819 11 Singlet-A 8.9862 137.97 0.0079 0.000 42 47 -0.11809 42 48 0.54377 43 47 -0.14740 43 48 -0.17814 43 49 0.12095 44 49 -0.18414 44 50 -0.11274 45 49 0.16624 46 50 -0.12098 12 Singlet-A 9.0201 137.45 0.0167 0.000 42 48 -0.15491 44 49 0.14895 45 49 0.57826 45 50 0.11366 46 49 0.13981 46 50 -0.16437 13 Singlet-A 9.0643 136.78 0.0010 0.000 45 49 0.21859 46 50 0.64108 14 Singlet-A 9.0819 136.52 0.0026 0.000 42 48 0.29705 44 49 0.58068 44 50 0.19535 15 Singlet-A 9.1190 135.96 0.0259 0.000 41 47 0.48179 43 48 0.20550 43 49 0.38717 46 49 -0.10996 46 50 0.13350 16 Singlet-A 9.1709 135.19 0.0122 0.000 41 47 -0.28809 43 49 0.21493 44 49 -0.20357 44 50 0.53708 45 50 -0.11737 17 Singlet-A 9.1772 135.10 0.0022 0.000 43 49 0.11067 45 49 -0.17486 45 50 0.65360 18 Singlet-A 9.1950 134.84 0.0087 0.000 41 47 -0.34769 42 48 -0.10765 43 49 0.43582 44 49 0.16767 44 50 -0.33273 19 Singlet-A 9.2955 133.38 0.0014 0.000 42 49 0.19323 43 49 0.11062 43 50 0.64540 20 Singlet-A 9.3121 133.14 0.0072 0.000 40 47 0.68401 PT3092.900S Fri Sep 30 02:53:47 2022 -24.66125 -24.65139 -24.65099 -19.16669 -19.13799 -19.13635 -19.13528 -19.13301 -19.12652 -6.87398 -1.21223 -1.16893 -1.16661 -1.06704 -1.03107 -1.02732 -1.02100 -1.01569 -1.00670 -0.59763 -0.58628 -0.55183 -0.54768 -0.54170 -0.54101 -0.53354 -0.52802 -0.51364 -0.50236 -0.44463 -0.43501 -0.42892 -0.42391 -0.41200 -0.40832 -0.40498 -0.40135 -0.39313 -0.38685 -0.38026 -0.37357 -0.34158 -0.33628 -0.33026 -0.32983 -0.32518 -0.00644 0.01572 0.02800 0.02933 0.07152 0.07272 0.08091 0.09215 0.11287 0.11473 0.12610 0.13405 0.14306 0.14649 0.15438 0.16086 0.16397 0.17482 0.17569 0.18224 0.18904 0.18985 0.19200 0.20321 0.21584 0.21937 0.22562 0.23054 0.24010 0.25130 0.25443 0.26037 0.26795 0.26864 0.27980 0.28391 0.28788 0.29545 0.29936 0.30090 0.30877 0.31416 0.32057 0.33983 0.34741 0.35636 0.37451 0.38516 0.40178 0.41126 0.41994 0.43170 0.45545 0.48208 0.49636 0.50347 0.50890 0.52351 0.52673 0.54023 0.54113 0.56202 0.56730 0.57909 0.59469 0.61733 0.62340 0.64216 0.66303 0.67584 0.68182 0.75832 0.92241 0.92711 0.95565 0.96234 0.97051 0.97959 0.98301 0.99506 1.00011 1.01182 1.01992 1.02180 1.04762 1.07340 1.08607 1.09468 1.10298 1.11064 1.12424 1.16429 1.21809 1.23065 1.24044 1.25109 1.27618 1.28284 1.29019 1.31420 1.32748 1.33318 1.34586 1.35164 1.37725 1.38510 1.38694 1.39436 1.39690 1.40930 1.42451 1.43000 1.44840 1.46049 1.46789 1.48366 1.51416 1.52224 1.54825 1.56184 1.59170 1.61801 1.62844 1.64077 1.64589 1.66668 1.67990 1.71569 1.74250 1.75446 1.77239 1.80774 1.87951 1.94458 1.97743 2.00938 2.01378 2.02481 2.03323 2.03537 2.04839 2.10297 2.18596 2.22833 2.26702 2.28457 2.31636 2.34692 2.36129 2.37495 2.40148 2.44527 2.58426 2.59387 2.60114 2.63367 2.65529 2.68809 2.70037 2.73621 2.74750 2.78469 2.82365 2.87756 3.07663 3.08981 3.09275 3.10616 3.11010 3.12088 3.14497 3.15790 3.17760 3.21054 3.22548 3.25870 3.29139 3.29612 3.30920 3.32543 3.33230 3.45899 3.60911 3.66540 3.68684 3.69930 3.72497 3.77158 3.77887 3.79787 3.79886 3.81320 3.82648 3.84352 3.87608 3.88211 3.88585 3.88932 3.91205 3.91688 3.92564 3.94448 3.96955 4.07962 4.23481 4.25418 4.37854 4.62984 4.65320 4.97411 4.99427 4.99959 5.00530 5.01368 5.07529 5.34291 5.37105 5.37595 5.40020 5.40914 5.54168 5.61195 5.63308 5.64874 5.65383 5.66971 5.78044 6.30849 6.32552 6.35339 6.37260 6.41119 6.44455 6.54708 6.60733 6.65626 14.53698 49.86468 49.87509 49.88672 49.90422 49.92553 49.95033 66.82433 66.83239 66.84804 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 0.916985 -0.391036 -0.394279 -0.429046 -0.883049 0.588509 0.583058 0.322937 0.306343 0.322486 -0.749036 0.433909 -0.761382 0.451738 0.330629 0.326428 -0.719909 0.420400 -0.652286 0.320895 -0.682801 0.338507 -0.00000 2.9795 -1.3910 -1.6097 3.6610 -46.6077 -57.3983 -75.7623 3.7648 -5.9833 -0.1646 13.3150 2.5245 -15.8395 3.7648 -5.9833 -0.1646 87.6573 -44.6405 -1.3279 2.7719 -31.3494 31.6965 -11.6900 19.0570 -2.7754 16.4363 -1262.3585 -620.3919 -615.5030 47.7729 -131.6707 39.5908 -3.4926 13.0174 -35.5893 -283.2784 -398.8548 -198.9097 55.0423 -5.2085 -23.5898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-243 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5888547 RMSD=3.075e-09 PG=C01 [X(B1F3H12O6)] 0 -0.9456930711 0.7760483805 -0.1818811236 0 -1.978890665 0.2170379097 0.5653609116 0 -1.2642809786 2.0456928835 -0.657740256 0 0.2279952326 0.8688403845 0.6379991995 0 -0.6768765133 -0.112606903 -1.3499134515 0 -0.5322147517 -1.1108203431 -1.1255906535 0 0.0687370088 0.2077815978 -1.9741623731 0 2.7755735536 2.6087447067 -0.6861420035 0 -1.9937900425 -2.717543586 1.8330980557 0 0.0056291943 -0.4771638526 3.5886858213 0 1.2471619209 0.6745267725 -2.8494366747 0 1.8271244796 1.1131996268 -2.1823823879 0 -0.3706339903 -2.5768769127 -0.8390715572 0 -0.6115443254 -2.7426542451 0.1090972331 0 0.9614499474 1.3758182765 -3.4496775924 0 0.5560899964 -2.8366007215 -0.9234388221 0 -1.061252139 -2.953842766 1.7498809902 0 -0.573220807 -2.2282933116 2.2021143517 0 2.6189923303 1.6560059783 -0.6993751134 0 1.862872254 1.5157989316 -0.1064086633 0 0.4297729612 -0.9049352479 2.8338360757 0 0.3784767754 -0.2519104636 2.1161222422 Gaussian 16 30-Sep-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:-.9457,.776,-.1819;-1.9789,.217,.5654;-1.2643,2.0457,-.6577;.228,.8688,.638;-.6769,-.1126,-1.3499;-.5322,-1.1108,-1.1256;.0687,.2078,-1.9742;2.7756,2.6087,-.6861;-1.9938,-2.7175,1.8331;.0056,-.4772,3.5887;1.2472,.6745,-2.8494;1.8271,1.1132,-2.1824;-.3706,-2.5769,-.8391;-.6115,-2.7427,.1091;.9615,1.3758,-3.4497;.5561,-2.8366,-.9234;-1.0613,-2.9538,1.7499;-.5732,-2.2283,2.2021;2.619,1.656,-.6994;1.8629,1.5158,-.1064;.4298,-.9049,2.8338;.3785,-.2519,2.1161; 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 CONF53 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 46 670.1696762762 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) -0.0207132120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392250 0.000000 1.392816 2.313141 0.000000 1.434698 2.302275 2.300176 0.000000 1.492069 2.339270 2.341454 2.394541 0.000000 2.149843 2.591408 3.273894 2.758120 1.033285 0.000000 2.136415 3.262214 2.624466 2.699213 1.023853 1.679264 0.000000 4.178622 5.467307 4.079002 3.357197 4.445870 4.996973 3.840649 0.000000 4.166993 3.196740 5.424471 4.384831 4.318740 3.670368 5.225589 7.580419 0.000000 4.085674 3.682489 5.099962 3.250804 4.998848 4.786982 5.605213 5.955634 3.478371 0.000000 3.454674 4.719910 3.604300 3.638498 2.563215 3.053734 1.540338 3.279800 6.628427 6.657118 0.000000 3.435723 4.779011 3.570835 3.251381 2.909575 3.410213 1.988734 2.318393 6.737809 6.257182 0.986789 0.000000 3.464780 3.516373 4.711649 3.796454 2.535226 1.502506 3.039046 6.067345 3.129683 4.914815 4.150959 4.500143 0.000000 3.546490 3.292050 4.893094 3.745325 3.008343 2.047835 3.675299 6.382981 2.209844 4.197724 4.887212 5.105447 0.992242 0.000000 3.830850 5.109688 3.632840 4.183788 3.050989 3.716959 2.082881 3.528212 7.307310 7.340688 0.966297 1.557048 4.920723 5.665775 0.000000 3.982021 4.238792 5.217388 4.034356 3.020303 2.050266 3.257268 5.885083 3.756935 5.121447 4.063873 4.336057 0.966122 1.561514 4.928557 0.000000 4.202041 3.507083 5.552767 4.184656 4.222451 3.456147 5.014104 7.183162 0.965603 3.263951 6.296631 6.351870 2.705870 1.714354 7.062060 3.126688 0.000000 3.853341 3.261060 5.188766 3.560989 4.135671 3.510562 4.877280 6.553883 1.547112 2.307402 6.103960 6.012574 3.067795 2.155634 6.876597 3.378530 0.984435 0.000000 3.707979 4.981035 3.902999 2.850450 3.796570 4.215103 3.197849 0.965611 6.842450 5.455964 2.732761 1.766636 5.184079 5.517083 3.223370 4.948665 6.386999 5.804881 0.000000 2.905334 4.110620 3.219292 1.909325 3.263178 3.697878 2.901437 1.537415 6.046215 4.590749 2.934457 2.114954 4.719676 4.929869 3.465488 4.617207 5.654557 5.028126 0.971074 0.000000 3.716472 3.493775 4.875154 2.829964 4.399570 4.079812 4.948266 5.498997 3.187583 0.965756 5.955033 5.584613 4.114157 3.447572 6.705748 4.226630 2.756109 1.776611 4.882078 4.069246 0.000000 2.844459 2.860412 3.958781 1.861068 3.625821 3.475023 4.127673 4.667130 3.433235 1.535643 5.125395 4.737008 3.834033 3.348447 5.828163 3.993883 3.083406 2.195270 4.072724 3.204352 0.971692 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:.3475,-.2848,1.1178;-.8856,-.3176,1.7634;1.395,-.6507,1.9597;.3148,-1.1836,.0001;.5901,1.1075,.6394;-.1764,1.5289,.0893;1.4781,1.2475,.1492;3.2689,-1.7222,-1.5013;-3.6882,.5386,.4861;-2.5631,-2.5578,-.6299;2.7835,1.4084,-.6524;2.866,.5209,-1.0758;-1.2932,2.19,-.6679;-2.0992,1.6141,-.61;3.5376,1.4838,-.0529;-1.0769,2.2447,-1.6079;-3.4547,.5768,-.4501;-3.0742,-.3079,-.6541;2.5751,-1.0924,-1.7343;1.8253,-1.3184,-1.1601;-2.2156,-1.795,-1.1097;-1.3336,-1.6433,-.7313; 0.9798974 0.5575189 0.5422190 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= 4.78D-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 -783.593497448501 -783.627445102837 -0.033947654336 -783.627603325636 -0.000158222799 -783.627759671256 -0.000156345620 -783.627769033668 -0.000009362412 -783.627769843048 -0.000000809380 -783.627769874914 -0.000000031866 -783.627769884022 -0.000000009108 -783.627769884055 -0.000000000033 -783.627769884101 -0.000000000046 -783.627769884 10 7.809465321131e+02 -3.199450545672e+03 9.647165181806e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1512.500S Fri Sep 30 02:57:05 2022 -24.65925 -24.64923 -24.64889 -19.16454 -19.13759 -19.13599 -19.13507 -19.13278 -19.12626 -6.86339 -1.20826 -1.16587 -1.16313 -1.06475 -1.02993 -1.02611 -1.01982 -1.01442 -1.00552 -0.59411 -0.58401 -0.54969 -0.54610 -0.54042 -0.53963 -0.53230 -0.52577 -0.51073 -0.49945 -0.44379 -0.43378 -0.42773 -0.42355 -0.41146 -0.40792 -0.40468 -0.40072 -0.39264 -0.38660 -0.37943 -0.37308 -0.34149 -0.33623 -0.33047 -0.32999 -0.32544 -0.00683 0.01513 0.02694 0.02875 0.06889 0.07047 0.07907 0.08937 0.11130 0.11254 0.12461 0.13265 0.14053 0.14393 0.15195 0.15887 0.15935 0.16911 0.17240 0.17930 0.18455 0.18601 0.18853 0.19873 0.21149 0.21601 0.21905 0.22771 0.23528 0.24565 0.24814 0.25405 0.25701 0.26289 0.26635 0.27005 0.28145 0.28638 0.28937 0.29366 0.29693 0.30433 0.30863 0.32628 0.33624 0.34230 0.36704 0.37034 0.38754 0.39203 0.39982 0.41255 0.42509 0.44215 0.44761 0.46463 0.47647 0.48532 0.49316 0.50186 0.50886 0.52248 0.53228 0.53589 0.54343 0.55576 0.56137 0.57569 0.58834 0.60116 0.61045 0.61754 0.62611 0.63755 0.64726 0.65288 0.65893 0.66847 0.67704 0.69492 0.71088 0.74065 0.74729 0.76896 0.77449 0.77969 0.79920 0.80813 0.81764 0.82630 0.83270 0.83813 0.85483 0.86443 0.87107 0.88532 0.89565 0.91613 0.92683 0.93349 0.94037 0.94742 0.95674 0.97853 0.98953 0.99834 1.00056 1.01864 1.02003 1.03243 1.04609 1.04783 1.05377 1.06570 1.08135 1.08764 1.09393 1.10807 1.11170 1.12294 1.12441 1.13855 1.14616 1.16882 1.17332 1.18838 1.19297 1.20955 1.22270 1.23739 1.24392 1.25190 1.25826 1.26331 1.27021 1.27834 1.29107 1.30819 1.31603 1.31932 1.32836 1.35820 1.36383 1.37394 1.38596 1.39776 1.40206 1.40722 1.41663 1.41963 1.43235 1.44708 1.45722 1.47085 1.48810 1.50815 1.52457 1.53523 1.54274 1.55118 1.57411 1.58375 1.59438 1.60503 1.61727 1.62675 1.62962 1.63897 1.65519 1.66989 1.69269 1.69529 1.71596 1.72007 1.73684 1.78210 1.79287 1.81500 1.82948 1.83292 1.87171 1.88712 1.91170 1.94208 2.01301 2.01898 2.05859 2.08003 2.11845 2.16553 2.20381 2.21788 2.24041 2.26617 2.28801 2.32119 2.32921 2.35299 2.40138 2.51329 2.57308 2.62190 2.63623 2.67788 2.69915 2.71920 2.73100 2.76054 2.78710 2.79749 2.81219 2.81614 2.83042 2.84671 2.86940 2.88580 2.96799 3.06956 3.09863 3.11122 3.13864 3.15907 3.17337 3.19083 3.19614 3.23121 3.25528 3.28746 3.30692 3.32081 3.32540 3.35011 3.35833 3.37625 3.38114 3.40910 3.42283 3.44500 3.45377 3.45647 3.47686 3.49017 3.50079 3.51573 3.53148 3.53803 3.58920 3.61107 3.65294 3.67198 3.71362 3.73857 3.79756 3.80645 3.82916 3.86647 4.01926 4.02356 4.02889 4.04835 4.05012 4.07909 4.13055 4.14083 4.15879 4.17528 4.19796 4.20447 4.26230 4.27798 4.30579 4.30922 4.33737 4.35533 4.42050 4.61839 4.62642 4.63270 4.63709 4.64181 4.65070 4.65629 4.67425 4.68535 4.69529 4.70371 4.72699 4.75724 4.77238 4.78631 4.80378 4.82694 4.84417 4.84548 4.86926 4.88056 4.88995 4.95124 4.95872 4.96501 4.98585 5.01302 5.01920 5.03853 5.04753 5.07061 5.07734 5.11801 5.12554 5.13912 5.15247 5.16217 5.17248 5.19461 5.19855 5.22119 5.26129 5.27870 5.29261 5.29721 5.30196 5.30747 5.33288 5.35090 5.36027 5.37971 5.39854 5.41550 5.43318 5.44558 5.44989 5.47218 5.48910 5.50115 5.55755 5.57691 5.58235 5.59546 5.59803 5.61339 5.63862 5.65543 5.68342 5.69775 5.71210 5.72317 5.74971 5.75882 5.79642 5.80660 5.82099 5.87927 5.90585 5.95170 6.08655 6.37906 6.45476 6.47937 6.50323 6.52086 6.60256 6.63935 6.64401 6.64664 6.66165 6.68071 6.70584 6.72714 6.74935 6.76066 6.85960 6.86327 6.89856 6.91793 6.93518 6.94155 6.95325 6.97210 6.98843 7.00591 7.00800 7.02110 7.04023 7.04826 7.09008 7.09869 7.12461 7.18199 7.22997 7.33906 7.36780 7.39820 7.43356 7.44635 7.64784 8.03193 8.05183 14.35785 14.37565 14.38523 14.38890 14.39541 14.40096 14.40367 14.41650 14.42179 14.42373 14.43612 14.44194 14.44648 14.45062 14.45536 14.46705 14.48172 14.59783 14.66330 14.66949 14.67036 14.67947 14.68070 14.77740 14.94117 15.03732 15.04442 15.06631 15.07449 15.07776 16.00036 19.31972 19.33834 19.35303 19.36225 19.37875 19.38686 19.39516 19.42404 19.44239 19.46038 19.50212 19.56430 19.57156 19.61460 19.62885 50.00022 50.01928 50.02185 50.03067 50.03380 50.11330 66.98211 67.05604 67.07622 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 1.245546 -0.428314 -0.448455 -0.467354 -1.214831 0.700485 0.675492 0.295517 0.278204 0.295096 -0.789265 0.488554 -0.826414 0.523424 0.289233 0.298501 -0.757739 0.485521 -0.709068 0.393185 -0.737989 0.410670 -0.00000 2.8550 -1.1204 -1.8309 3.5719 -46.1971 -56.8665 -74.8080 3.6773 -5.8261 -0.0737 13.0934 2.4240 -15.5175 3.6773 -5.8261 -0.0737 84.2474 -41.9711 -2.8621 2.4495 -29.6492 29.2992 -11.3045 18.6221 -2.8884 15.8532 -1256.2507 -616.4062 -609.2820 44.4167 -126.4353 39.4201 -4.2440 11.6345 -33.9880 -280.8521 -392.5842 -197.7542 54.6052 -4.9458 -22.6297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-243 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF53water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6277699 RMSD=2.655e-09 Dipole=1.1485556,0.7487711,-0.3083282 Quadrupole=-5.7509571,-1.2444576,6.9954146,7.8449334,-5.9308562,-1.8161283 PG=C01 [X(B1F3H12O6)] 0 -0.9456930711 0.7760483805 -0.1818811236 0 -1.978890665 0.2170379097 0.5653609116 0 -1.2642809786 2.0456928835 -0.657740256 0 0.2279952326 0.8688403845 0.6379991995 0 -0.6768765133 -0.112606903 -1.3499134515 0 -0.5322147517 -1.1108203431 -1.1255906535 0 0.0687370088 0.2077815978 -1.9741623731 0 2.7755735536 2.6087447067 -0.6861420035 0 -1.9937900425 -2.717543586 1.8330980557 0 0.0056291943 -0.4771638526 3.5886858213 0 1.2471619209 0.6745267725 -2.8494366747 0 1.8271244796 1.1131996268 -2.1823823879 0 -0.3706339903 -2.5768769127 -0.8390715572 0 -0.6115443254 -2.7426542451 0.1090972331 0 0.9614499474 1.3758182765 -3.4496775924 0 0.5560899964 -2.8366007215 -0.9234388221 0 -1.061252139 -2.953842766 1.7498809902 0 -0.573220807 -2.2282933116 2.2021143517 0 2.6189923303 1.6560059783 -0.6993751134 0 1.862872254 1.5157989316 -0.1064086633 0 0.4297729612 -0.9049352479 2.8338360757 0 0.3784767754 -0.2519104636 2.1161222422