Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization basicity/ CONF106 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.7993,.445,-.5481;2.0776,.9896,-.4374;.8796,-.645,-1.4877;.3937,-.0654,.688;-.1798,1.4105,-.9924;-1.633,1.3525,-.6143;1.9342,-3.4715,-1.1064;3.658,-1.7183,1.4655;-3.7847,4.065,-.0746;-3.1001,-1.189,1.2465;2.4213,-2.6436,-.9692;1.8166,-1.8929,-1.2224;-2.6132,1.331,-.3085;-2.8506,2.2586,.0554;2.6487,-2.5341,.0907;-2.6783,.6486,.4519;-3.1799,3.6566,.5558;-3.6934,3.5759,1.368;2.9349,-2.3569,1.3945;2.1734,-1.9192,1.7997;-2.6942,-.3813,1.582;-1.7653,-.6103,1.7092;-.0342,1.724,-1.8911; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141985/Gau-14404.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141985/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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 basicity/ CONF106 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3939 1.4413 1.3974 1.4451 1.5829 1.5027 0.9629 1.027 0.9703 0.9673 0.9644 0.9643 0.9967 1.0895 1.0244 1.0237 1.5209 1.3466 1.5291 0.9643 0.9673 0.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.2222 109.7922 112.629 108.4568 110.0345 108.6258 121.3288 123.5071 113.7035 113.1837 107.5869 109.1482 107.3427 107.9423 107.2088 108.966 108.0602 104.5958 108.3889 108.4722 105.0127 107.3277 108.1438 104.6084 104.3145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 13 11 13 5 3 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 22 20 2 1 1 22 20 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.6124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.777 179.0922 178.548 176.9314 177.3226 181.5002 178.0917 181.1166 179.7135 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 60.4707 -58.031 -176.7228 -150.4631 65.7992 89.9699 -53.7677 -28.6181 -172.3558 131.648 15.1026 128.0757 11.7302 -86.9283 156.7262 160.684 -86.7549 -82.9058 29.6553 109.5973 -137.372 -134.1735 -21.1427 -104.6691 5.8736 139.3722 -110.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 651.7356698985 23 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= 298 RedAO= T EigKep= 2.45D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 47 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00160 0.00185 0.00276 0.00366 0.00681 0.01292 0.01756 0.02018 0.02243 0.02522 0.02670 0.03068 0.03181 0.03536 0.04259 0.04434 0.05202 0.05295 0.05779 0.06015 0.06360 0.06846 0.07629 0.08208 0.08874 0.09210 0.10005 0.10309 0.10680 0.11198 0.11725 0.12499 0.12797 0.13674 0.14009 0.15564 0.15836 0.16026 0.16573 0.17257 0.19126 0.22160 0.26496 0.31246 0.33914 0.38731 0.41137 0.41993 0.42875 0.43771 0.44665 0.47302 0.53305 0.53657 0.53983 0.54523 0.54562 0.54611 0.54915 0.55736 0.62411 1.01893 -5.00351740e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.64948 2.73681 2.71024 2.71808 3.13731 2.90673 1.82464 1.93615 1.83547 1.82952 1.82726 1.82634 1.87436 2.06636 1.92174 1.92386 2.96260 2.56674 2.97213 1.82748 1.84414 1.83537 1.87805 1.90337 1.98213 1.86798 1.94355 1.88526 2.04104 2.03009 1.96076 1.94418 1.88513 1.92412 1.84031 1.90771 1.84111 1.89735 1.93775 1.83593 1.93622 1.94199 1.85199 1.80759 1.95333 1.84034 1.74587 3.02887 2.87424 3.13169 3.01846 2.98873 3.15228 3.15530 3.13215 3.12619 3.09831 0.93632 -1.10730 3.11909 -3.03355 0.98010 1.12627 -1.14326 -0.92007 3.09358 2.56881 0.56291 2.29148 0.27536 -1.72062 2.54646 2.23462 -2.08694 -2.03904 -0.07742 1.99222 -2.25317 -2.29073 -0.25294 -1.83166 0.08731 2.44356 -1.92065 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00001 0.00000 -0.00002 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00005 0.00011 0.00032 -0.00028 0.00000 0.00007 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00011 0.00002 -0.00004 -0.00007 -0.00021 0.00019 0.00000 0.00001 -0.00000 0.00004 0.00001 -0.00005 0.00003 0.00000 -0.00003 0.00020 -0.00001 -0.00005 0.00011 0.00006 0.00004 0.00004 -0.00004 0.00001 0.00000 0.00003 0.00000 0.00004 -0.00003 0.00001 0.00008 0.00009 0.00003 0.00000 0.00014 -0.00029 -0.00008 0.00002 0.00004 -0.00008 0.00017 -0.00007 -0.00007 -0.00003 -0.00017 -0.00022 -0.00020 0.00054 0.00043 0.00052 0.00041 0.00050 0.00040 0.00017 0.00011 -0.00062 -0.00062 -0.00059 -0.00059 -0.00029 -0.00023 -0.00018 -0.00012 -0.00030 -0.00023 -0.00031 -0.00024 -0.00003 0.00005 0.00002 0.00010 0.00001 0.00000 0.00001 0.00004 0.00033 -0.00007 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00003 0.00017 -0.00002 -0.00004 0.00006 -0.00025 0.00013 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00005 -0.00015 -0.00003 -0.00005 -0.00004 -0.00000 -0.00003 0.00009 0.00004 -0.00006 0.00003 -0.00000 0.00004 -0.00025 -0.00003 -0.00007 0.00007 0.00000 -0.00005 0.00012 -0.00003 0.00022 -0.00001 -0.00007 0.00013 -0.00011 0.00023 0.00001 -0.00012 0.00008 0.00006 0.00006 -0.00016 0.00008 -0.00014 0.00010 -0.00016 0.00008 -0.00001 0.00005 0.00018 0.00014 -0.00008 -0.00012 0.00019 0.00002 0.00013 -0.00004 -0.00014 -0.00016 -0.00006 -0.00009 0.00003 0.00002 -0.00003 -0.00004 0.00001 -0.00004 -0.00005 0.00015 0.00065 -0.00034 0.00001 0.00008 -0.00002 0.00002 0.00001 0.00000 -0.00007 0.00028 0.00000 -0.00008 -0.00001 -0.00046 0.00032 0.00000 0.00003 -0.00001 0.00004 0.00002 -0.00006 0.00005 0.00000 -0.00004 0.00015 -0.00016 -0.00008 0.00006 0.00003 0.00004 0.00001 0.00005 0.00005 -0.00006 0.00006 -0.00000 0.00008 -0.00028 -0.00001 0.00001 0.00016 0.00004 -0.00005 0.00027 -0.00032 0.00014 0.00002 -0.00003 0.00005 0.00006 0.00016 -0.00006 -0.00015 -0.00009 -0.00016 -0.00014 0.00038 0.00051 0.00037 0.00051 0.00034 0.00047 0.00016 0.00016 -0.00044 -0.00048 -0.00066 -0.00071 -0.00010 -0.00021 -0.00005 -0.00016 -0.00043 -0.00039 -0.00037 -0.00033 -0.00000 0.00007 -0.00001 0.00005 2.64949 2.73677 2.71020 2.71823 3.13796 2.90638 1.82464 1.93624 1.83545 1.82954 1.82727 1.82635 1.87429 2.06664 1.92174 1.92378 2.96259 2.56628 2.97244 1.82748 1.84417 1.83536 1.87809 1.90339 1.98207 1.86803 1.94355 1.88521 2.04120 2.02993 1.96068 1.94424 1.88516 1.92416 1.84032 1.90775 1.84116 1.89729 1.93781 1.83593 1.93630 1.94171 1.85197 1.80759 1.95348 1.84037 1.74582 3.02914 2.87392 3.13182 3.01847 2.98870 3.15234 3.15536 3.13230 3.12613 3.09817 0.93623 -1.10746 3.11895 -3.03318 0.98062 1.12664 -1.14275 -0.91974 3.09406 2.56897 0.56307 2.29104 0.27488 -1.72128 2.54575 2.23452 -2.08715 -2.03909 -0.07758 1.99179 -2.25356 -2.29110 -0.25327 -1.83166 0.08738 2.44355 -1.92060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.001130 0.000438 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.491766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.402 1.4483 1.4342 1.4383 1.6602 1.5382 0.9656 1.0246 0.9713 0.9681 0.9669 0.9665 0.9919 1.0935 1.0169 1.0181 1.5677 1.3583 1.5728 0.9671 0.9759 0.9712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.6045 109.0551 113.5677 107.0274 111.3573 108.0173 116.9432 116.3158 112.343 111.3935 108.0101 110.2437 105.4422 109.3035 105.488 108.7101 111.0247 105.1911 110.9371 111.2679 106.111 103.567 111.9174 105.4435 100.0311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 3 13 11 13 5 3 13 11 6 12 14 15 16 6 12 14 15 13 11 17 19 21 13 11 17 19 22 20 2 1 1 22 20 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.5417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.6817 179.4324 172.9447 171.2417 180.6124 180.7851 179.4587 179.1173 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 53.6471 -63.4434 178.7108 -173.8098 56.1557 64.5303 -65.5042 -52.7163 177.2492 147.1819 32.2526 131.2919 15.7772 -98.584 145.9012 128.0342 -119.573 -116.8284 -4.4356 114.1461 -129.0972 -131.2494 -14.4927 -104.9461 5.0027 140.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0192227420 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.7993,.445,-.548;2.0776,.9896,-.4374;.8796,-.645,-1.4877;.3937,-.0654,.688;-.1798,1.4105,-.9924;-1.633,1.3525,-.6143;1.9342,-3.4715,-1.1064;3.658,-1.7183,1.4655;-3.7847,4.065,-.0746;-3.1001,-1.189,1.2465;2.4214,-2.6436,-.9692;1.8166,-1.8929,-1.2224;-2.6132,1.331,-.3085;-2.8506,2.2586,.0554;2.6487,-2.5341,.0907;-2.6783,.6486,.4519;-3.1799,3.6566,.5558;-3.6934,3.5759,1.368;2.9349,-2.3569,1.3945;2.1734,-1.9192,1.7997;-2.6942,-.3813,1.5821;-1.7653,-.6103,1.7092;-.0342,1.724,-1.8911; 0.000000 1.393886 0.000000 1.441325 2.282542 0.000000 1.397427 2.283604 2.303375 0.000000 1.445108 2.362482 2.364927 2.308917 0.000000 2.596916 3.732536 3.326554 2.795385 1.502688 0.000000 4.115682 4.513217 3.040842 4.146612 5.321316 6.019803 0.000000 4.111760 3.667570 4.194368 3.740569 5.528088 6.461432 3.558090 0.000000 5.860143 6.629965 6.777653 5.924624 4.569849 3.504118 9.516802 9.550487 0.000000 4.593031 5.864360 4.859043 3.712353 4.505392 3.474812 6.007556 6.782341 5.460680 0.000000 3.513974 3.687941 2.576857 3.674866 4.816917 5.703722 0.970302 2.883329 9.182629 6.124701 0.000000 2.637349 2.998832 1.582927 3.002342 3.866713 4.775181 1.587207 3.262852 8.257663 5.546683 0.996663 0.000000 3.533715 4.704958 4.182644 3.461837 2.528877 1.026985 6.661764 7.195304 2.983660 3.000908 6.448263 5.554438 0.000000 4.120104 5.112824 4.972618 4.040698 2.991714 1.658992 7.555066 7.756695 2.037747 3.656127 7.271555 6.375851 1.024391 0.000000 3.564236 3.608543 3.031476 3.396519 4.973353 5.825466 1.679911 1.890643 9.217635 6.016174 1.089532 1.681606 6.541082 7.294840 0.000000 3.624191 4.850312 4.253709 3.162724 2.984753 1.650703 6.377992 6.839429 3.629496 2.046035 6.234130 5.428340 1.023730 1.667054 6.215878 0.000000 5.231263 5.978315 6.257673 5.161519 4.054831 3.011768 8.928950 8.744876 0.964368 4.895249 8.566877 7.676174 2.544914 1.520863 8.515492 3.051280 0.000000 5.801505 6.576669 6.847098 5.515975 4.754469 3.621891 9.351907 9.059821 1.525950 4.803258 9.029641 8.184011 3.002833 2.041604 8.898659 3.230888 0.964282 0.000000 4.023057 3.910173 3.932149 3.493910 5.439874 6.217755 2.915200 0.967333 9.410183 6.148744 2.435834 2.883437 6.876135 7.521185 1.346605 6.436533 8.617143 8.895634 0.000000 3.604098 3.670762 3.755561 2.799915 4.941706 5.569559 3.303374 1.534946 8.649989 5.352483 2.872832 3.043214 6.157840 6.762944 1.877448 5.652320 7.829035 8.049928 0.967260 0.000000 4.174240 5.359774 4.718565 3.230220 4.019972 2.992638 6.180578 6.492394 4.868583 0.964293 6.147825 5.522460 2.551922 3.053529 5.950251 1.529079 4.194438 4.086978 5.968626 5.109382 0.000000 3.575782 4.683552 4.149361 2.449774 3.727783 3.044488 5.459020 5.540690 5.396168 1.526666 5.369969 4.803130 2.925493 3.484794 5.079809 1.999804 4.640883 4.621503 5.024082 4.151479 0.965098 0.000000 2.033282 2.666913 2.570948 3.168092 0.962883 2.079533 5.611000 6.062046 4.779775 5.265952 5.094636 4.117587 3.051283 3.465135 5.408987 3.692873 4.429144 5.238379 6.021977 5.636320 4.854928 4.626894 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4761,-.8864,.0832;-1.1417,-1.7096,.99;-1.2694,-.8474,-1.1196;-.3881,.41,.5974;.8573,-1.355,-.2182;1.991,-.444,-.5965;-3.8069,.7133,-1.7294;-3.9201,.5349,1.8224;5.3833,-.8612,.1763;1.7113,2.9895,-1.052;-3.674,.0726,-1.0129;-2.7545,-.2998,-1.1086;2.7697,.1923,-.8045;3.5493,-.0501,-.1857;-3.7161,.5923,-.0563;2.453,1.1407,-.5848;4.6983,-.4589,.723;5.1067,.3405,1.0753;-3.7468,1.2022,1.1439;-2.8522,1.5205,1.3282;1.9088,2.525,-.2303;1.0454,2.3485,.1631;.8755,-2.1968,-.6853; 1.3154410 0.3859440 0.3475915 -24.65674 -24.64359 -24.64046 -19.20233 -19.17356 -19.17269 -19.15496 -19.15415 -19.12583 -6.85498 -1.20648 -1.16414 -1.15638 -1.10436 -1.08051 -1.06021 -1.04530 -1.03886 -1.01236 -0.60506 -0.59581 -0.57908 -0.57814 -0.57311 -0.56995 -0.55479 -0.55456 -0.53476 -0.50799 -0.50183 -0.45538 -0.45214 -0.43302 -0.42742 -0.42293 -0.41636 -0.41407 -0.39990 -0.39507 -0.38835 -0.37336 -0.36801 -0.36382 -0.35532 -0.34786 -0.32809 -0.01078 0.00907 0.01965 0.02889 0.04254 0.06777 0.07379 0.09257 0.10665 0.10953 0.11748 0.12580 0.13113 0.13488 0.14037 0.14780 0.15052 0.15557 0.16113 0.16621 0.17473 0.18362 0.19034 0.19464 0.19895 0.20122 0.20875 0.21838 0.21908 0.22799 0.23162 0.23991 0.25267 0.25930 0.26256 0.27766 0.28387 0.28560 0.29134 0.29490 0.30045 0.30647 0.32511 0.33189 0.34090 0.34823 0.35211 0.35879 0.37848 0.39120 0.39744 0.41034 0.43967 0.44710 0.46507 0.48174 0.48675 0.48828 0.49813 0.50813 0.51245 0.51987 0.53383 0.53731 0.54312 0.54788 0.57322 0.59648 0.62407 0.62506 0.63223 0.66063 0.67113 0.76512 0.87478 0.90385 0.90897 0.92055 0.93400 0.94645 0.95864 0.97747 0.98099 0.98556 1.00060 1.00146 1.01302 1.02692 1.03470 1.05573 1.08430 1.09277 1.10210 1.15563 1.17154 1.18630 1.19638 1.21723 1.24991 1.26180 1.26907 1.28839 1.29333 1.31612 1.33791 1.34788 1.35895 1.37178 1.38779 1.39638 1.40071 1.40545 1.41802 1.42735 1.44941 1.45957 1.46332 1.47525 1.48260 1.51393 1.53412 1.55220 1.59664 1.59788 1.62576 1.63566 1.64441 1.65892 1.66966 1.69377 1.71715 1.77387 1.78224 1.81815 1.85753 1.88608 1.92110 1.94297 1.94662 1.96513 1.98100 1.98844 2.01276 2.02679 2.03574 2.07435 2.09760 2.12109 2.16270 2.20249 2.26089 2.26974 2.31183 2.32844 2.35472 2.42200 2.48611 2.54985 2.55893 2.58054 2.59564 2.61219 2.62072 2.63028 2.68991 2.71597 2.77627 2.78465 2.80248 2.82003 3.10335 3.11619 3.12146 3.13126 3.13772 3.15957 3.17421 3.20670 3.22878 3.23490 3.26396 3.27519 3.28743 3.29259 3.29458 3.30878 3.46294 3.48882 3.52672 3.64653 3.65057 3.70714 3.76617 3.77164 3.79489 3.79992 3.82545 3.83150 3.83424 3.84012 3.85347 3.86507 3.86903 3.87306 3.88939 3.91156 3.91750 3.97057 4.03481 4.09876 4.23189 4.25557 4.38223 4.64333 4.66716 4.93529 4.95245 4.96152 5.01777 5.09188 5.09847 5.27638 5.31447 5.35474 5.39546 5.54713 5.56212 5.58337 5.59154 5.62315 5.76705 5.79308 5.84038 6.28748 6.30491 6.37715 6.40286 6.41832 6.47598 6.52208 6.58419 6.61130 14.56441 49.82987 49.83803 49.86695 49.86843 49.90681 49.93640 66.83072 66.83916 66.84219 1-A. 1.2519 6.8567 -3.3188 7.7199 25.4805 -49.1872 -51.2869 -8.8515 0.0320 0.1468 50.4784 -24.1893 -26.2890 -8.8515 0.0320 0.1468 161.8383 20.2124 -0.4000 16.2015 23.4769 1.3334 -39.1881 21.6835 -30.1073 11.3588 -597.6940 -512.0514 -246.8534 -84.5871 99.2538 -17.3633 -26.3462 2.0934 -5.6694 -523.9734 -332.7770 -124.3857 -9.0572 -23.6454 -8.0076 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.8971,.518,-.675;2.2637,.7531,-.8819;.5394,-.6712,-1.4203;.6768,.2265,.7119;.0611,1.6321,-1.0337;-1.4336,1.4997,-.6956;1.5285,-3.5823,-.7851;3.1241,-1.7213,1.8102;-4.0195,3.8215,.3266;-2.2727,-1.4812,.9081;2.009,-2.74,-.7299;1.4415,-2.0359,-1.1374;-2.3995,1.321,-.4044;-2.7604,2.1375,.0826;2.1347,-2.4439,.3152;-2.3462,.5456,.2532;-3.3025,3.407,.8258;-3.6921,3.1684,1.6781;2.2102,-1.9342,1.5719;1.7428,-1.0805,1.5012;-2.0168,-.6178,1.2589;-1.0463,-.6018,1.2241;.1919,1.9094,-1.9492; 0.000000 1.402047 0.000000 1.448258 2.300311 0.000000 1.434198 2.309898 2.317508 0.000000 1.438345 2.376384 2.384018 2.324193 0.000000 2.529116 3.776553 3.021753 2.838351 1.538174 0.000000 4.150062 4.398339 3.139455 4.180099 5.422655 5.882948 0.000000 4.018676 3.756321 4.268354 3.314952 5.358580 6.117704 3.570020 0.000000 6.007407 7.096046 6.634726 5.926867 4.826459 3.622459 9.318371 9.162591 0.000000 4.068227 5.364246 3.739749 3.413865 4.348554 3.487404 4.661623 5.476901 5.613202 0.000000 3.442913 3.505643 2.629853 3.557147 4.796030 5.461489 0.971288 2.955199 8.972819 4.753981 0.000000 2.651902 2.918867 1.660193 3.020443 3.920568 4.578466 1.588375 3.408558 8.140946 4.276354 0.991868 0.000000 3.403783 4.721895 3.693013 3.450823 2.558801 1.024567 6.294169 6.683562 3.067763 3.096962 6.002707 5.153615 0.000000 4.071129 5.299864 4.586561 3.982802 3.076085 1.665161 7.201669 7.245814 2.116725 3.743615 6.870034 6.046668 1.016939 0.000000 3.359337 3.416252 2.949473 3.068200 4.767971 5.413600 1.695307 1.932906 8.782329 4.550084 1.093471 1.660439 5.937313 6.708638 0.000000 3.373581 4.752105 3.550768 3.074242 2.937924 1.625812 5.755954 6.122649 3.679206 2.131301 5.543391 4.790068 1.018063 1.653731 5.386978 0.000000 5.313706 6.398614 6.036323 5.095479 4.233393 3.073303 8.647783 8.280644 0.966945 4.996203 8.271500 7.482339 2.584632 1.567740 8.003585 3.070828 0.000000 5.798505 6.918035 6.499903 5.355014 4.878575 3.676952 8.882255 8.389664 1.536309 4.922060 8.556293 7.833668 3.069333 2.115784 8.204110 3.274301 0.967058 0.000000 3.575804 3.639501 3.652414 2.785610 4.911897 5.496485 2.955781 0.968139 8.572510 4.554361 2.447067 2.818112 5.979314 6.595781 1.358259 5.352529 7.712044 7.802912 0.000000 2.829516 3.051652 3.185997 1.862117 4.075769 4.644688 3.395905 1.553701 7.655895 4.078772 2.793285 2.822364 5.153388 5.713746 1.849075 4.574014 6.785940 6.900913 0.975878 0.000000 3.677057 4.978470 3.703435 2.875365 3.825670 2.940114 5.053274 5.286776 4.958548 0.966459 4.966487 4.439978 2.583052 3.086839 4.632504 1.572781 4.247326 4.161464 4.438292 3.795685 0.000000 2.938952 4.150588 3.084229 1.979323 3.363697 2.872615 4.421565 4.357606 5.404692 1.541833 4.210100 3.717917 2.860173 3.427125 3.786599 1.987230 4.617325 4.628262 3.535705 2.843411 0.971235 0.000000 2.014211 2.601647 2.657075 3.185748 0.965557 2.093272 5.770649 5.992706 5.154748 5.072979 5.138624 4.217367 3.073815 3.591182 5.277670 3.626633 4.706873 5.461554 5.589798 4.821855 4.643015 4.231997 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4873,-1.0482,.0992;-1.3946,-1.9383,.691;-1.0284,-.6621,-1.1875;-.4107,.1414,.8967;.8416,-1.5831,-.0305;1.9217,-.6111,-.5351;-3.6081,1.0714,-1.6301;-3.4544,.9464,1.9344;5.4571,-.1806,.1266;.7602,2.6218,-1.1358;-3.4309,.3844,-.9668;-2.5737,-.0554,-1.2023;2.5649,.1212,-.8508;3.398,.1112,-.2677;-3.2651,.839,.0138;2.0718,.9992,-.7009;4.6778,.078,.6372;4.8809,.9587,.981;-2.9093,1.3268,1.2305;-2.0093,.974,1.3643;1.1429,2.2176,-.3457;.4094,1.7506,.087;.8566,-2.4131,-.5236; 1.3072320 0.4515792 0.4015549 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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.27D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 4.92517066e-01 2.69764112e+00 -1.30573028e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.006095597 0.004394156 -0.001077151 0.009521878 0.003752674 0.000228904 -0.000616434 -0.005591866 -0.005645073 -0.003196334 -0.004188443 0.007258785 -0.001220177 0.001853805 0.000112564 0.000559153 0.000030227 0.000235655 -0.000068813 -0.001304440 -0.000218196 0.002060371 0.000380609 0.000620167 -0.001422093 0.002031110 -0.002294957 -0.002110845 -0.002701197 -0.000508445 -0.000710882 -0.000303614 -0.001466361 0.000660485 -0.000258244 0.000017771 -0.000787351 -0.000145832 0.000760847 0.000562218 -0.002790464 -0.001146708 0.000345296 0.000195148 -0.001321825 -0.000076682 0.002079870 -0.002058742 0.001087065 0.000977787 0.000143079 -0.000999615 0.000004528 0.003286561 0.000381059 -0.000060016 0.001429196 -0.002031466 0.000648143 0.001451099 -0.001065957 0.000725971 0.001097984 0.004271891 -0.000096882 0.000669003 0.000952828 0.000366970 -0.001574160 0.009521878 0.002449237 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.015764153354 -784.015764791593 -0.000000638239 -784.015764793581 -0.000000001988 -784.015764798014 -0.000000004433 -784.015764798147 -0.000000000132 -784.015764798 5 7.814034393393e+02 -3.195225113128e+03 9.550694618302e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT35070.700S Wed Jun 28 22:16:17 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.038165 -0.466051 -0.474542 -0.462301 -0.835049 0.558303 0.375801 0.337039 0.340520 0.333559 -0.555578 0.406051 -0.742714 0.534013 0.571850 0.516620 -0.635434 0.338059 -0.567776 0.342768 -0.628199 0.345040 0.329856 1.00000 -24.66049 -24.65777 -24.64638 -19.20653 -19.18240 -19.16721 -19.15309 -19.14917 -19.13222 -6.86613 -1.20946 -1.16887 -1.16172 -1.10659 -1.08718 -1.05373 -1.03982 -1.03488 -1.01852 -0.60678 -0.59545 -0.58651 -0.58474 -0.57685 -0.56539 -0.55304 -0.55252 -0.53642 -0.51023 -0.50636 -0.45661 -0.45256 -0.43660 -0.43166 -0.42518 -0.41742 -0.41205 -0.40361 -0.40147 -0.39539 -0.38084 -0.37036 -0.36526 -0.35329 -0.34574 -0.33399 -0.01048 0.01203 0.02030 0.02899 0.04514 0.06915 0.07649 0.09614 0.10355 0.10813 0.11792 0.12715 0.13474 0.13696 0.14257 0.14726 0.14879 0.16243 0.16613 0.17194 0.17531 0.18589 0.18869 0.20201 0.20601 0.21055 0.21255 0.21855 0.22688 0.22997 0.24268 0.25426 0.25502 0.26016 0.26611 0.27168 0.27438 0.27996 0.28712 0.29060 0.29980 0.31491 0.32578 0.33144 0.33997 0.34294 0.34785 0.35792 0.38108 0.39355 0.40383 0.42243 0.45820 0.46444 0.47486 0.47888 0.48289 0.49473 0.50008 0.50764 0.51057 0.51941 0.52626 0.52857 0.53988 0.54636 0.56292 0.60429 0.62063 0.63780 0.65226 0.66636 0.67527 0.75807 0.89370 0.90910 0.91422 0.92001 0.93633 0.96024 0.96546 0.96970 0.98468 0.99573 1.00822 1.00980 1.01911 1.04071 1.04996 1.06982 1.08039 1.09288 1.11078 1.15578 1.17511 1.19257 1.20694 1.21665 1.23518 1.24775 1.27610 1.28587 1.30344 1.31151 1.33344 1.34202 1.36190 1.37030 1.37527 1.39129 1.39441 1.42033 1.42752 1.43820 1.44390 1.44913 1.46379 1.47843 1.48138 1.49694 1.53764 1.54656 1.58903 1.59142 1.62021 1.64321 1.64654 1.66651 1.68662 1.71352 1.72872 1.76257 1.78025 1.82225 1.84687 1.87512 1.91113 1.94385 1.96244 1.97945 1.98786 2.00759 2.02932 2.05516 2.06591 2.08763 2.13666 2.15915 2.17730 2.20014 2.23738 2.25930 2.29264 2.37070 2.38848 2.39609 2.49943 2.53706 2.55832 2.56730 2.61543 2.62547 2.64556 2.68417 2.70441 2.73488 2.75900 2.78319 2.78824 2.81953 3.10001 3.10898 3.11381 3.12278 3.13231 3.15983 3.18761 3.18941 3.21139 3.22271 3.25786 3.26536 3.28457 3.29692 3.31982 3.32160 3.46261 3.48529 3.52260 3.66147 3.66920 3.69458 3.76800 3.77833 3.79592 3.80870 3.82129 3.82968 3.83687 3.84906 3.85205 3.85625 3.86431 3.86786 3.88346 3.90323 3.90962 3.95167 3.97250 4.08156 4.20190 4.22232 4.35184 4.63847 4.65075 4.94298 4.95289 4.96952 5.02340 5.09300 5.09544 5.28205 5.30679 5.35921 5.37635 5.53378 5.58142 5.58784 5.60543 5.61356 5.70936 5.74406 5.79445 6.29178 6.33303 6.37240 6.41410 6.43726 6.50280 6.57775 6.60023 6.60982 14.52854 49.81844 49.83316 49.86634 49.86873 49.89490 49.93963 66.82035 66.83813 66.84168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.964368 -0.422207 -0.467429 -0.473803 -0.748986 0.508402 0.376880 0.349711 0.342712 0.330140 -0.499638 0.381919 -0.700549 0.547482 0.558799 0.506083 -0.649848 0.337620 -0.620436 0.354149 -0.645996 0.343292 0.327334 1.00000 3.98893700e-01 2.62931549e+00 -1.46572706e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0139 6.6831 -3.7255 7.7182 18.1075 -54.0833 -51.2730 -8.6366 0.7447 -0.8025 47.1904 -25.0004 -22.1901 -8.6366 0.7447 -0.8025 146.7104 -0.0210 1.5662 13.9395 70.1790 -3.4634 -40.8611 21.6532 -30.4537 17.5454 -321.3996 -564.8178 -251.7064 8.0376 26.0353 -28.7796 -19.6913 -5.0245 -8.7613 -417.1200 -289.7807 -123.3407 21.5912 20.7424 -20.7781 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0157648 7.695E-9 1.618E-5 8.6490627,9.6291764,-18.278239,-26.7061399,1.0594303,1.0232405 C01 [X(B1F3H13O6)] -2.1629574 -2.0247319 0.6654681 -0.000002157 -0.000001839 0.000008851 0.000018547 0.000000003 0.000027799 0.000008770 0.000022292 -0.000001014 -0.000004944 -0.000008345 0.000018682 0.000013721 0.000012774 0.000017740 0.000026012 0.000006647 -0.000008305 -0.000005610 0.000002884 -0.000006225 -0.000014940 -0.000019095 0.000011975 0.000007808 0.000009371 -0.000013005 -0.000010982 -0.000000934 -0.000026960 0.000000824 -0.000009692 -0.000031046 0.000019315 -0.000013870 0.000012362 0.000004892 0.000005719 -0.000005299 0.000010094 0.000000067 -0.000014990 0.000002898 0.000010567 0.000061325 -0.000001660 0.000020336 -0.000023150 -0.000001186 0.000002981 -0.000008823 -0.000008143 0.000001105 -0.000014292 -0.000038620 -0.000029332 0.000003052 -0.000017200 -0.000010356 0.000012530 -0.000017117 -0.000013078 -0.000020152 -0.000013871 0.000001726 -0.000014282 0.000023549 0.000010070 0.000013228 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.8971,.518,-.675;2.2637,.7531,-.8819;.5394,-.6712,-1.4203;.6768,.2265,.7119;.0611,1.6321,-1.0337;-1.4336,1.4997,-.6956;1.5285,-3.5823,-.7851;3.1241,-1.7213,1.8102;-4.0195,3.8215,.3266;-2.2727,-1.4812,.9081;2.009,-2.74,-.7299;1.4415,-2.0359,-1.1374;-2.3995,1.321,-.4044;-2.7604,2.1375,.0826;2.1347,-2.4439,.3152;-2.3462,.5456,.2532;-3.3025,3.407,.8258;-3.6921,3.1684,1.6781;2.2102,-1.9342,1.5719;1.7428,-1.0805,1.5012;-2.0168,-.6178,1.2589;-1.0463,-.6018,1.2241;.1919,1.9094,-1.9492; Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization basicity/ CONF106 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.8971,.518,-.675;2.2637,.7531,-.8819;.5394,-.6712,-1.4203;.6768,.2265,.7119;.0611,1.6321,-1.0337;-1.4336,1.4997,-.6956;1.5285,-3.5823,-.7851;3.1241,-1.7213,1.8102;-4.0195,3.8215,.3266;-2.2727,-1.4812,.9081;2.009,-2.74,-.7299;1.4415,-2.0359,-1.1374;-2.3995,1.321,-.4044;-2.7604,2.1375,.0826;2.1347,-2.4439,.3152;-2.3462,.5456,.2532;-3.3025,3.407,.8258;-3.6921,3.1684,1.6781;2.2102,-1.9342,1.5719;1.7428,-1.0805,1.5012;-2.0168,-.6178,1.2589;-1.0463,-.6018,1.2241;.1919,1.9094,-1.9492; Optimization basicity/ CONF106 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 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/basicity/water/CONF106/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.402 1.4483 1.4342 1.4383 1.6602 1.5382 0.9656 1.0246 0.9713 0.9681 0.9669 0.9665 0.9919 1.0935 1.0169 1.0181 1.5677 1.3583 1.5728 0.9671 0.9759 0.9712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.6045 109.0551 113.5677 107.0274 111.3573 108.0173 116.9432 116.3158 112.343 111.3935 108.0101 110.2437 105.4422 109.3035 105.488 108.7101 111.0247 105.1911 110.9371 111.2679 106.111 103.567 111.9174 105.4435 100.0311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 13 11 13 5 3 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 22 20 2 1 1 22 20 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.5417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.6817 179.4324 172.9447 171.2417 180.6124 180.7851 179.4587 179.1173 177.5204 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 53.6471 -63.4434 178.7108 -173.8098 56.1557 64.5303 -65.5042 -52.7163 177.2492 147.1819 32.2526 131.2919 15.7772 -98.584 145.9012 128.0342 -119.573 -116.8284 -4.4356 114.1461 -129.0972 -131.2494 -14.4927 -104.9461 5.0027 140.0059 -110.0452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00087 0.00130 0.00187 0.00243 0.00386 0.00475 0.00737 0.00981 0.01274 0.01410 0.01555 0.01575 0.01777 0.01805 0.01888 0.02558 0.02594 0.02768 0.02915 0.02975 0.03195 0.03281 0.03408 0.03486 0.03901 0.04467 0.04960 0.05416 0.05688 0.06415 0.06910 0.07220 0.07407 0.07964 0.08481 0.08602 0.08814 0.09297 0.10045 0.10743 0.13859 0.17036 0.19988 0.24026 0.25327 0.28494 0.29998 0.34618 0.37079 0.38315 0.38708 0.42826 0.47346 0.49957 0.50592 0.51731 0.52052 0.52194 0.52298 0.52619 0.54877 0.85179 Angle between quadratic step and forces= 50.23 degrees. 1 2 3 0.00150530 0.00000152 0.00000000 0.00000096 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.64948 2.73681 2.71024 2.71808 3.13731 2.90673 1.82464 1.93615 1.83547 1.82952 1.82726 1.82634 1.87436 2.06636 1.92174 1.92386 2.96260 2.56674 2.97213 1.82748 1.84414 1.83537 1.87805 1.90337 1.98213 1.86798 1.94355 1.88526 2.04104 2.03009 1.96076 1.94418 1.88513 1.92412 1.84031 1.90771 1.84111 1.89735 1.93775 1.83593 1.93622 1.94199 1.85199 1.80759 1.95333 1.84034 1.74587 3.02887 2.87424 3.13169 3.01846 2.98873 3.15228 3.15530 3.13215 3.12619 3.09831 0.93632 -1.10730 3.11909 -3.03355 0.98010 1.12627 -1.14326 -0.92007 3.09358 2.56881 0.56291 2.29148 0.27536 -1.72062 2.54646 2.23462 -2.08694 -2.03904 -0.07742 1.99222 -2.25317 -2.29073 -0.25294 -1.83166 0.08731 2.44356 -1.92065 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00001 0.00000 -0.00002 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00041 0.00023 0.00010 0.00339 -0.00077 0.00001 0.00019 -0.00003 0.00005 -0.00000 -0.00001 -0.00034 0.00228 -0.00006 -0.00014 0.00023 -0.00430 0.00057 -0.00000 0.00012 -0.00000 0.00011 -0.00015 -0.00010 0.00012 0.00018 -0.00016 0.00021 0.00019 -0.00002 -0.00020 -0.00034 0.00007 -0.00033 0.00010 0.00007 -0.00009 0.00008 -0.00000 0.00012 -0.00062 0.00008 0.00043 0.00027 -0.00001 -0.00047 0.00042 -0.00125 0.00024 0.00024 -0.00018 -0.00006 -0.00055 0.00009 -0.00005 -0.00010 -0.00076 -0.00071 -0.00069 0.00135 0.00149 0.00114 0.00128 0.00099 0.00113 -0.00010 0.00053 -0.00060 -0.00065 -0.00063 -0.00067 0.00052 0.00064 0.00002 0.00013 0.00016 0.00022 0.00030 0.00036 0.00080 0.00060 0.00075 0.00055 0.00008 -0.00041 0.00023 0.00010 0.00339 -0.00077 0.00001 0.00019 -0.00003 0.00005 -0.00000 -0.00001 -0.00034 0.00228 -0.00006 -0.00014 0.00023 -0.00430 0.00057 -0.00000 0.00012 -0.00000 0.00011 -0.00015 -0.00010 0.00012 0.00018 -0.00016 0.00021 0.00019 -0.00002 -0.00020 -0.00034 0.00007 -0.00033 0.00010 0.00007 -0.00009 0.00008 -0.00000 0.00012 -0.00062 0.00008 0.00043 0.00027 -0.00001 -0.00047 0.00042 -0.00125 0.00024 0.00024 -0.00018 -0.00006 -0.00055 0.00009 -0.00005 -0.00010 -0.00076 -0.00071 -0.00069 0.00135 0.00149 0.00114 0.00128 0.00099 0.00113 -0.00010 0.00053 -0.00060 -0.00065 -0.00063 -0.00067 0.00052 0.00064 0.00002 0.00013 0.00016 0.00022 0.00030 0.00036 0.00080 0.00060 0.00075 0.00055 2.64956 2.73640 2.71047 2.71818 3.14070 2.90596 1.82465 1.93634 1.83544 1.82957 1.82726 1.82634 1.87401 2.06864 1.92168 1.92372 2.96283 2.56243 2.97269 1.82747 1.84426 1.83537 1.87816 1.90322 1.98203 1.86811 1.94373 1.88510 2.04126 2.03028 1.96073 1.94398 1.88480 1.92419 1.83999 1.90780 1.84119 1.89726 1.93783 1.83593 1.93634 1.94137 1.85207 1.80802 1.95360 1.84033 1.74541 3.02930 2.87299 3.13193 3.01870 2.98855 3.15222 3.15475 3.13224 3.12614 3.09821 0.93556 -1.10801 3.11840 -3.03220 0.98159 1.12741 -1.14198 -0.91909 3.09471 2.56871 0.56344 2.29087 0.27471 -1.72124 2.54578 2.23514 -2.08631 -2.03902 -0.07728 1.99238 -2.25295 -2.29043 -0.25258 -1.83085 0.08792 2.44432 -1.92010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.005175 0.001505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.436888e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 674.7458566849 23 23 23 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) -0.0211183403 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.402047 0.000000 1.448258 2.300311 0.000000 1.434198 2.309898 2.317508 0.000000 1.438345 2.376384 2.384018 2.324193 0.000000 2.529116 3.776553 3.021753 2.838351 1.538174 0.000000 4.150062 4.398339 3.139455 4.180099 5.422655 5.882948 0.000000 4.018676 3.756321 4.268354 3.314952 5.358580 6.117704 3.570020 0.000000 6.007407 7.096046 6.634726 5.926867 4.826459 3.622459 9.318371 9.162591 0.000000 4.068227 5.364246 3.739749 3.413865 4.348554 3.487404 4.661623 5.476901 5.613202 0.000000 3.442913 3.505643 2.629853 3.557147 4.796030 5.461489 0.971288 2.955199 8.972819 4.753981 0.000000 2.651902 2.918867 1.660193 3.020443 3.920568 4.578466 1.588375 3.408558 8.140946 4.276354 0.991868 0.000000 3.403783 4.721895 3.693013 3.450823 2.558801 1.024567 6.294169 6.683562 3.067763 3.096962 6.002707 5.153615 0.000000 4.071129 5.299864 4.586561 3.982802 3.076085 1.665161 7.201669 7.245814 2.116725 3.743615 6.870034 6.046668 1.016939 0.000000 3.359337 3.416252 2.949473 3.068200 4.767971 5.413600 1.695307 1.932906 8.782329 4.550084 1.093471 1.660439 5.937313 6.708638 0.000000 3.373581 4.752105 3.550768 3.074242 2.937924 1.625812 5.755954 6.122649 3.679206 2.131301 5.543391 4.790068 1.018063 1.653731 5.386978 0.000000 5.313706 6.398614 6.036323 5.095479 4.233393 3.073303 8.647783 8.280644 0.966945 4.996203 8.271500 7.482339 2.584632 1.567740 8.003585 3.070828 0.000000 5.798505 6.918035 6.499903 5.355014 4.878575 3.676952 8.882255 8.389664 1.536309 4.922060 8.556293 7.833668 3.069333 2.115784 8.204110 3.274301 0.967058 0.000000 3.575804 3.639501 3.652414 2.785610 4.911897 5.496485 2.955781 0.968139 8.572510 4.554361 2.447067 2.818112 5.979314 6.595781 1.358259 5.352529 7.712044 7.802912 0.000000 2.829516 3.051652 3.185997 1.862117 4.075769 4.644688 3.395905 1.553701 7.655895 4.078772 2.793285 2.822364 5.153388 5.713746 1.849075 4.574014 6.785940 6.900913 0.975878 0.000000 3.677057 4.978470 3.703435 2.875365 3.825670 2.940114 5.053274 5.286776 4.958548 0.966459 4.966487 4.439978 2.583052 3.086839 4.632504 1.572781 4.247326 4.161464 4.438292 3.795685 0.000000 2.938952 4.150588 3.084229 1.979323 3.363697 2.872615 4.421565 4.357606 5.404692 1.541833 4.210100 3.717917 2.860173 3.427125 3.786599 1.987230 4.617325 4.628262 3.535705 2.843411 0.971235 0.000000 2.014211 2.601647 2.657075 3.185748 0.965557 2.093272 5.770649 5.992706 5.154748 5.072979 5.138624 4.217367 3.073815 3.591182 5.277670 3.626633 4.706873 5.461554 5.589798 4.821855 4.643015 4.231997 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4873,-1.0482,.0992;-1.3946,-1.9383,.691;-1.0284,-.6621,-1.1875;-.4107,.1414,.8967;.8416,-1.5831,-.0305;1.9217,-.6111,-.5351;-3.6081,1.0714,-1.6301;-3.4544,.9464,1.9344;5.4571,-.1806,.1266;.7602,2.6218,-1.1358;-3.4309,.3844,-.9668;-2.5737,-.0554,-1.2023;2.5649,.1212,-.8508;3.398,.1112,-.2677;-3.2651,.839,.0138;2.0718,.9992,-.7009;4.6778,.078,.6372;4.8809,.9587,.981;-2.9093,1.3268,1.2305;-2.0093,.974,1.3643;1.1429,2.2176,-.3457;.4094,1.7506,.087;.8566,-2.4131,-.5236; 1.3072320 0.4515792 0.4015549 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= 298 RedAO= T EigKep= 2.27D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015764798162 -784.015764798 1 7.814034138463e+02 -3.195225117510e+03 9.550694917050e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.86D+01 7.83D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.61D+00 1.48D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.62D-02 1.51D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.72D-05 6.88D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.49D-08 3.05D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.39D-11 8.35D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.04D-14 2.98D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.64D-17 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.69D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.554 -1.740 77.563 0.953 0.875 75.963 76.760 -1.193 74.168 0.178 0.695 73.076 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6507.100S Wed Jun 28 22:29:53 2023 -24.66049 -24.65777 -24.64638 -19.20653 -19.18240 -19.16721 -19.15309 -19.14917 -19.13222 -6.86613 -1.20946 -1.16887 -1.16172 -1.10659 -1.08718 -1.05373 -1.03982 -1.03488 -1.01852 -0.60678 -0.59545 -0.58652 -0.58474 -0.57685 -0.56539 -0.55303 -0.55252 -0.53642 -0.51023 -0.50636 -0.45661 -0.45256 -0.43660 -0.43166 -0.42518 -0.41742 -0.41205 -0.40361 -0.40147 -0.39539 -0.38084 -0.37036 -0.36526 -0.35329 -0.34574 -0.33399 -0.01048 0.01203 0.02030 0.02899 0.04514 0.06915 0.07649 0.09614 0.10355 0.10813 0.11792 0.12715 0.13474 0.13696 0.14257 0.14726 0.14879 0.16243 0.16613 0.17194 0.17531 0.18589 0.18869 0.20201 0.20601 0.21055 0.21255 0.21855 0.22688 0.22997 0.24268 0.25426 0.25502 0.26016 0.26611 0.27168 0.27438 0.27996 0.28712 0.29060 0.29980 0.31491 0.32578 0.33144 0.33997 0.34294 0.34785 0.35792 0.38108 0.39355 0.40383 0.42243 0.45820 0.46444 0.47486 0.47888 0.48289 0.49473 0.50008 0.50764 0.51057 0.51941 0.52626 0.52857 0.53988 0.54636 0.56292 0.60429 0.62063 0.63780 0.65226 0.66636 0.67527 0.75807 0.89370 0.90910 0.91422 0.92001 0.93633 0.96024 0.96546 0.96970 0.98468 0.99573 1.00822 1.00980 1.01911 1.04071 1.04996 1.06982 1.08039 1.09288 1.11078 1.15578 1.17511 1.19257 1.20694 1.21665 1.23518 1.24775 1.27610 1.28587 1.30344 1.31151 1.33344 1.34202 1.36190 1.37030 1.37527 1.39129 1.39441 1.42033 1.42752 1.43820 1.44390 1.44913 1.46379 1.47843 1.48138 1.49694 1.53764 1.54656 1.58903 1.59142 1.62021 1.64321 1.64654 1.66651 1.68662 1.71352 1.72872 1.76257 1.78025 1.82225 1.84687 1.87512 1.91113 1.94385 1.96244 1.97945 1.98786 2.00759 2.02932 2.05516 2.06591 2.08763 2.13667 2.15915 2.17730 2.20014 2.23738 2.25930 2.29264 2.37070 2.38848 2.39609 2.49943 2.53706 2.55832 2.56730 2.61543 2.62547 2.64556 2.68417 2.70441 2.73488 2.75900 2.78319 2.78824 2.81953 3.10001 3.10898 3.11381 3.12278 3.13231 3.15983 3.18761 3.18941 3.21139 3.22272 3.25786 3.26536 3.28457 3.29692 3.31982 3.32160 3.46261 3.48529 3.52260 3.66147 3.66920 3.69458 3.76801 3.77833 3.79592 3.80870 3.82129 3.82968 3.83687 3.84906 3.85205 3.85625 3.86431 3.86786 3.88346 3.90323 3.90962 3.95167 3.97250 4.08156 4.20190 4.22232 4.35184 4.63847 4.65075 4.94298 4.95289 4.96952 5.02340 5.09300 5.09544 5.28205 5.30679 5.35921 5.37635 5.53378 5.58143 5.58784 5.60543 5.61356 5.70936 5.74406 5.79445 6.29178 6.33303 6.37240 6.41410 6.43726 6.50280 6.57775 6.60023 6.60982 14.52854 49.81845 49.83316 49.86634 49.86873 49.89490 49.93963 66.82035 66.83813 66.84168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.964369 -0.422207 -0.467428 -0.473804 -0.748986 0.508402 0.376879 0.349711 0.342712 0.330139 -0.499637 0.381918 -0.700550 0.547483 0.558799 0.506084 -0.649847 0.337619 -0.620436 0.354149 -0.645995 0.343292 0.327334 1.00000 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 0.964369 -0.422207 -0.467428 -0.473804 -0.421652 0.817959 0.861419 0.030484 0.083425 0.027436 1.00000 3.98893200e-01 2.62931542e+00 -1.46572615e+00 8.15542621e+01 -1.73992394e+00 7.75634196e+01 9.53030828e-01 8.74561076e-01 7.59632462e+01 -11.0380 -0.0010 -0.0009 0.0003 6.0239 12.0048 24.8042 29.8780 41.4511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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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)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0157648 6.152E-9 1.616E-5 0.1712452 0.1901933 -783.8255715 -783.8246273 -783.8933933 8.6490599,9.6291769,-18.2782368,-26.7061411,1.0594216,1.0232442 C01 [X(B1F3H13O6)] -2.1629566 -2.0247318 0.6654687 2.3314717 -0.0453332 0.0157858 -0.1980461 2.4647519 -0.0549624 0.0083667 -0.0475929 2.2049511 -1.3233936 -0.112915 0.0995446 -0.0550003 -0.6465801 0.0329465 0.0949967 0.0318751 -0.5984338 -0.6897247 0.0267493 -0.1067707 0.062034 -1.4062458 -0.226293 -0.076831 -0.2695743 -0.7524045 -0.7506317 0.0299509 0.0883633 0.0109174 -0.7431528 0.245969 0.0864451 0.2466526 -1.27975 -1.4840156 0.2548981 -0.0097084 0.2699393 -1.2573631 0.1805569 -0.042021 0.1621164 -0.8002073 1.5446952 0.065815 -0.3707349 0.1310319 0.3413055 -0.0331533 -0.3828736 -0.0122584 0.5221534 0.4202192 -0.0021387 -0.0231465 0.0227712 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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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.8971,.518,-.675;2.2637,.7531,-.8819;.5394,-.6712,-1.4203;.6768,.2265,.7119;.0611,1.6321,-1.0337;-1.4336,1.4997,-.6956;1.5285,-3.5823,-.7851;3.1241,-1.7213,1.8102;-4.0195,3.8215,.3266;-2.2727,-1.4812,.9081;2.009,-2.74,-.7299;1.4415,-2.0359,-1.1374;-2.3995,1.321,-.4044;-2.7604,2.1375,.0826;2.1347,-2.4439,.3152;-2.3462,.5456,.2532;-3.3025,3.407,.8258;-3.6921,3.1684,1.6781;2.2102,-1.9342,1.5719;1.7428,-1.0805,1.5012;-2.0168,-.6178,1.2589;-1.0463,-.6018,1.2241;.1919,1.9094,-1.9492; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.8971,.518,-.675;2.2637,.7531,-.8819;.5394,-.6712,-1.4203;.6768,.2265,.7119;.0611,1.6321,-1.0337;-1.4336,1.4997,-.6956;1.5285,-3.5823,-.7851;3.1241,-1.7213,1.8102;-4.0195,3.8215,.3266;-2.2727,-1.4812,.9081;2.009,-2.74,-.7299;1.4415,-2.0359,-1.1374;-2.3995,1.321,-.4044;-2.7604,2.1375,.0826;2.1347,-2.4439,.3152;-2.3462,.5456,.2532;-3.3025,3.407,.8258;-3.6921,3.1684,1.6781;2.2102,-1.9342,1.5719;1.7428,-1.0805,1.5012;-2.0168,-.6178,1.2589;-1.0463,-.6018,1.2241;.1919,1.9094,-1.9492; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF106 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 674.7458566849 23 23 23 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) -0.0211183403 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402047 0.000000 1.448258 2.300311 0.000000 1.434198 2.309898 2.317508 0.000000 1.438345 2.376384 2.384018 2.324193 0.000000 2.529116 3.776553 3.021753 2.838351 1.538174 0.000000 4.150062 4.398339 3.139455 4.180099 5.422655 5.882948 0.000000 4.018676 3.756321 4.268354 3.314952 5.358580 6.117704 3.570020 0.000000 6.007407 7.096046 6.634726 5.926867 4.826459 3.622459 9.318371 9.162591 0.000000 4.068227 5.364246 3.739749 3.413865 4.348554 3.487404 4.661623 5.476901 5.613202 0.000000 3.442913 3.505643 2.629853 3.557147 4.796030 5.461489 0.971288 2.955199 8.972819 4.753981 0.000000 2.651902 2.918867 1.660193 3.020443 3.920568 4.578466 1.588375 3.408558 8.140946 4.276354 0.991868 0.000000 3.403783 4.721895 3.693013 3.450823 2.558801 1.024567 6.294169 6.683562 3.067763 3.096962 6.002707 5.153615 0.000000 4.071129 5.299864 4.586561 3.982802 3.076085 1.665161 7.201669 7.245814 2.116725 3.743615 6.870034 6.046668 1.016939 0.000000 3.359337 3.416252 2.949473 3.068200 4.767971 5.413600 1.695307 1.932906 8.782329 4.550084 1.093471 1.660439 5.937313 6.708638 0.000000 3.373581 4.752105 3.550768 3.074242 2.937924 1.625812 5.755954 6.122649 3.679206 2.131301 5.543391 4.790068 1.018063 1.653731 5.386978 0.000000 5.313706 6.398614 6.036323 5.095479 4.233393 3.073303 8.647783 8.280644 0.966945 4.996203 8.271500 7.482339 2.584632 1.567740 8.003585 3.070828 0.000000 5.798505 6.918035 6.499903 5.355014 4.878575 3.676952 8.882255 8.389664 1.536309 4.922060 8.556293 7.833668 3.069333 2.115784 8.204110 3.274301 0.967058 0.000000 3.575804 3.639501 3.652414 2.785610 4.911897 5.496485 2.955781 0.968139 8.572510 4.554361 2.447067 2.818112 5.979314 6.595781 1.358259 5.352529 7.712044 7.802912 0.000000 2.829516 3.051652 3.185997 1.862117 4.075769 4.644688 3.395905 1.553701 7.655895 4.078772 2.793285 2.822364 5.153388 5.713746 1.849075 4.574014 6.785940 6.900913 0.975878 0.000000 3.677057 4.978470 3.703435 2.875365 3.825670 2.940114 5.053274 5.286776 4.958548 0.966459 4.966487 4.439978 2.583052 3.086839 4.632504 1.572781 4.247326 4.161464 4.438292 3.795685 0.000000 2.938952 4.150588 3.084229 1.979323 3.363697 2.872615 4.421565 4.357606 5.404692 1.541833 4.210100 3.717917 2.860173 3.427125 3.786599 1.987230 4.617325 4.628262 3.535705 2.843411 0.971235 0.000000 2.014211 2.601647 2.657075 3.185748 0.965557 2.093272 5.770649 5.992706 5.154748 5.072979 5.138624 4.217367 3.073815 3.591182 5.277670 3.626633 4.706873 5.461554 5.589798 4.821855 4.643015 4.231997 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4873,-1.0482,.0992;-1.3946,-1.9383,.691;-1.0284,-.6621,-1.1875;-.4107,.1414,.8967;.8416,-1.5831,-.0305;1.9217,-.6111,-.5351;-3.6081,1.0714,-1.6301;-3.4544,.9464,1.9344;5.4571,-.1806,.1266;.7602,2.6218,-1.1358;-3.4309,.3844,-.9668;-2.5737,-.0554,-1.2023;2.5649,.1212,-.8508;3.398,.1112,-.2677;-3.2651,.839,.0138;2.0718,.9992,-.7009;4.6778,.078,.6372;4.8809,.9587,.981;-2.9093,1.3268,1.2305;-2.0093,.974,1.3643;1.1429,2.2176,-.3457;.4094,1.7506,.087;.8566,-2.4131,-.5236; 1.3072320 0.4515792 0.4015549 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= 298 RedAO= T EigKep= 2.27D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015764798152 -784.015764798 1 7.814034507141e+02 -3.195225126331e+03 9.550694636582e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT120.800S Wed Jun 28 22:30:09 2023 -24.66049 -24.65777 -24.64638 -19.20653 -19.18240 -19.16721 -19.15309 -19.14917 -19.13222 -6.86613 -1.20946 -1.16887 -1.16172 -1.10659 -1.08718 -1.05373 -1.03982 -1.03488 -1.01852 -0.60678 -0.59545 -0.58651 -0.58474 -0.57685 -0.56539 -0.55304 -0.55253 -0.53642 -0.51023 -0.50636 -0.45661 -0.45256 -0.43660 -0.43166 -0.42518 -0.41742 -0.41205 -0.40361 -0.40147 -0.39539 -0.38084 -0.37036 -0.36526 -0.35329 -0.34574 -0.33399 -0.01048 0.01203 0.02030 0.02899 0.04514 0.06915 0.07649 0.09614 0.10355 0.10813 0.11792 0.12715 0.13474 0.13696 0.14257 0.14726 0.14879 0.16243 0.16613 0.17194 0.17531 0.18589 0.18869 0.20201 0.20601 0.21055 0.21255 0.21855 0.22688 0.22997 0.24268 0.25426 0.25502 0.26016 0.26611 0.27168 0.27438 0.27996 0.28712 0.29060 0.29980 0.31491 0.32578 0.33144 0.33997 0.34294 0.34785 0.35792 0.38108 0.39355 0.40383 0.42243 0.45820 0.46444 0.47486 0.47888 0.48289 0.49473 0.50008 0.50764 0.51057 0.51941 0.52626 0.52857 0.53988 0.54636 0.56292 0.60429 0.62063 0.63780 0.65226 0.66636 0.67527 0.75807 0.89370 0.90910 0.91422 0.92001 0.93633 0.96024 0.96546 0.96970 0.98468 0.99573 1.00822 1.00980 1.01911 1.04071 1.04996 1.06982 1.08039 1.09288 1.11078 1.15578 1.17511 1.19257 1.20694 1.21665 1.23518 1.24775 1.27610 1.28587 1.30344 1.31151 1.33344 1.34202 1.36190 1.37030 1.37527 1.39129 1.39441 1.42033 1.42752 1.43820 1.44390 1.44913 1.46379 1.47843 1.48138 1.49694 1.53764 1.54656 1.58903 1.59142 1.62021 1.64321 1.64654 1.66651 1.68662 1.71352 1.72872 1.76257 1.78025 1.82225 1.84687 1.87512 1.91113 1.94385 1.96244 1.97945 1.98786 2.00759 2.02932 2.05516 2.06591 2.08763 2.13666 2.15915 2.17730 2.20014 2.23738 2.25930 2.29264 2.37070 2.38848 2.39609 2.49943 2.53706 2.55832 2.56730 2.61543 2.62547 2.64556 2.68417 2.70441 2.73488 2.75900 2.78319 2.78824 2.81953 3.10001 3.10898 3.11381 3.12278 3.13231 3.15983 3.18761 3.18941 3.21139 3.22271 3.25786 3.26536 3.28457 3.29692 3.31982 3.32160 3.46261 3.48529 3.52260 3.66147 3.66920 3.69458 3.76800 3.77833 3.79592 3.80870 3.82129 3.82968 3.83687 3.84906 3.85205 3.85625 3.86431 3.86786 3.88346 3.90323 3.90962 3.95167 3.97250 4.08156 4.20190 4.22232 4.35184 4.63847 4.65075 4.94298 4.95289 4.96952 5.02340 5.09300 5.09544 5.28205 5.30679 5.35921 5.37635 5.53378 5.58142 5.58784 5.60543 5.61356 5.70936 5.74406 5.79445 6.29178 6.33303 6.37240 6.41410 6.43726 6.50280 6.57775 6.60023 6.60982 14.52854 49.81844 49.83316 49.86634 49.86873 49.89490 49.93963 66.82035 66.83813 66.84168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.964368 -0.422207 -0.467429 -0.473803 -0.748986 0.508402 0.376880 0.349711 0.342712 0.330140 -0.499639 0.381919 -0.700548 0.547482 0.558799 0.506083 -0.649849 0.337620 -0.620435 0.354149 -0.645997 0.343292 0.327334 1.00000 1.0139 6.6831 -3.7255 7.7182 18.1075 -54.0833 -51.2730 -8.6366 0.7447 -0.8025 47.1904 -25.0004 -22.1901 -8.6366 0.7447 -0.8025 146.7105 -0.0209 1.5662 13.9395 70.1790 -3.4634 -40.8611 21.6532 -30.4537 17.5454 -321.3989 -564.8177 -251.7064 8.0377 26.0353 -28.7796 -19.6913 -5.0245 -8.7614 -417.1199 -289.7806 -123.3407 21.5912 20.7424 -20.7781 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF106 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157648 RMSD=9.418e-09 Dipole=-2.1629577,-2.0247321,0.6654678 Quadrupole=8.6490663,9.6291747,-18.2782409,-26.7061397,1.0594367,1.0232374 PG=C01 [X(B1F3H13O6)] 0 0.8970723482 0.5179782451 -0.6749931571 0 2.2636916935 0.7530878376 -0.8818982226 0 0.5394422352 -0.6711797208 -1.4202824671 0 0.6768218217 0.2264874903 0.7118907739 0 0.0610898179 1.6321302348 -1.0336512313 0 -1.4336289933 1.4997294596 -0.695621265 0 1.5284891938 -3.5822895893 -0.7851426146 0 3.1240520809 -1.7212546415 1.8101937878 0 -4.0194758667 3.8214989721 0.3266272707 0 -2.2727106274 -1.4812108874 0.9081012729 0 2.0089752398 -2.7399830143 -0.7298840243 0 1.4415098642 -2.0359116717 -1.1373999389 0 -2.399548798 1.320989403 -0.4044375028 0 -2.7604132619 2.1375358218 0.0825868779 0 2.1346577745 -2.443947253 0.3152216365 0 -2.3462019584 0.5456304863 0.2531521716 0 -3.3025214463 3.4070158067 0.8257888643 0 -3.692116604 3.1684146574 1.6781308412 0 2.2101757754 -1.9342416435 1.5719489851 0 1.7427663683 -1.0805084873 1.5011961886 0 -2.0168118088 -0.617797482 1.258924502 0 -1.0463313966 -0.6018005763 1.224141718 0 0.19191477 1.9094173714 -1.949236755 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.8971,.518,-.675;2.2637,.7531,-.8819;.5394,-.6712,-1.4203;.6768,.2265,.7119;.0611,1.6321,-1.0337;-1.4336,1.4997,-.6956;1.5285,-3.5823,-.7851;3.1241,-1.7213,1.8102;-4.0195,3.8215,.3266;-2.2727,-1.4812,.9081;2.009,-2.74,-.7299;1.4415,-2.0359,-1.1374;-2.3995,1.321,-.4044;-2.7604,2.1375,.0826;2.1347,-2.4439,.3152;-2.3462,.5456,.2532;-3.3025,3.407,.8258;-3.6921,3.1684,1.6781;2.2102,-1.9342,1.5719;1.7428,-1.0805,1.5012;-2.0168,-.6178,1.2589;-1.0463,-.6018,1.2241;.1919,1.9094,-1.9492; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF106 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 674.7458566849 23 23 23 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) -0.0211183403 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402047 0.000000 1.448258 2.300311 0.000000 1.434198 2.309898 2.317508 0.000000 1.438345 2.376384 2.384018 2.324193 0.000000 2.529116 3.776553 3.021753 2.838351 1.538174 0.000000 4.150062 4.398339 3.139455 4.180099 5.422655 5.882948 0.000000 4.018676 3.756321 4.268354 3.314952 5.358580 6.117704 3.570020 0.000000 6.007407 7.096046 6.634726 5.926867 4.826459 3.622459 9.318371 9.162591 0.000000 4.068227 5.364246 3.739749 3.413865 4.348554 3.487404 4.661623 5.476901 5.613202 0.000000 3.442913 3.505643 2.629853 3.557147 4.796030 5.461489 0.971288 2.955199 8.972819 4.753981 0.000000 2.651902 2.918867 1.660193 3.020443 3.920568 4.578466 1.588375 3.408558 8.140946 4.276354 0.991868 0.000000 3.403783 4.721895 3.693013 3.450823 2.558801 1.024567 6.294169 6.683562 3.067763 3.096962 6.002707 5.153615 0.000000 4.071129 5.299864 4.586561 3.982802 3.076085 1.665161 7.201669 7.245814 2.116725 3.743615 6.870034 6.046668 1.016939 0.000000 3.359337 3.416252 2.949473 3.068200 4.767971 5.413600 1.695307 1.932906 8.782329 4.550084 1.093471 1.660439 5.937313 6.708638 0.000000 3.373581 4.752105 3.550768 3.074242 2.937924 1.625812 5.755954 6.122649 3.679206 2.131301 5.543391 4.790068 1.018063 1.653731 5.386978 0.000000 5.313706 6.398614 6.036323 5.095479 4.233393 3.073303 8.647783 8.280644 0.966945 4.996203 8.271500 7.482339 2.584632 1.567740 8.003585 3.070828 0.000000 5.798505 6.918035 6.499903 5.355014 4.878575 3.676952 8.882255 8.389664 1.536309 4.922060 8.556293 7.833668 3.069333 2.115784 8.204110 3.274301 0.967058 0.000000 3.575804 3.639501 3.652414 2.785610 4.911897 5.496485 2.955781 0.968139 8.572510 4.554361 2.447067 2.818112 5.979314 6.595781 1.358259 5.352529 7.712044 7.802912 0.000000 2.829516 3.051652 3.185997 1.862117 4.075769 4.644688 3.395905 1.553701 7.655895 4.078772 2.793285 2.822364 5.153388 5.713746 1.849075 4.574014 6.785940 6.900913 0.975878 0.000000 3.677057 4.978470 3.703435 2.875365 3.825670 2.940114 5.053274 5.286776 4.958548 0.966459 4.966487 4.439978 2.583052 3.086839 4.632504 1.572781 4.247326 4.161464 4.438292 3.795685 0.000000 2.938952 4.150588 3.084229 1.979323 3.363697 2.872615 4.421565 4.357606 5.404692 1.541833 4.210100 3.717917 2.860173 3.427125 3.786599 1.987230 4.617325 4.628262 3.535705 2.843411 0.971235 0.000000 2.014211 2.601647 2.657075 3.185748 0.965557 2.093272 5.770649 5.992706 5.154748 5.072979 5.138624 4.217367 3.073815 3.591182 5.277670 3.626633 4.706873 5.461554 5.589798 4.821855 4.643015 4.231997 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4873,-1.0482,.0992;-1.3946,-1.9383,.691;-1.0284,-.6621,-1.1875;-.4107,.1414,.8967;.8416,-1.5831,-.0305;1.9217,-.6111,-.5351;-3.6081,1.0714,-1.6301;-3.4544,.9464,1.9344;5.4571,-.1806,.1266;.7602,2.6218,-1.1358;-3.4309,.3844,-.9668;-2.5737,-.0554,-1.2023;2.5649,.1212,-.8508;3.398,.1112,-.2677;-3.2651,.839,.0138;2.0718,.9992,-.7009;4.6778,.078,.6372;4.8809,.9587,.981;-2.9093,1.3268,1.2305;-2.0093,.974,1.3643;1.1429,2.2176,-.3457;.4094,1.7506,.087;.8566,-2.4131,-.5236; 1.3072320 0.4515792 0.4015549 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= 298 RedAO= T EigKep= 2.27D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015764798151 -784.015764798 1 7.814034507141e+02 -3.195225126331e+03 9.550694636582e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1327.700S Wed Jun 28 22:33:18 2023 -24.66049 -24.65777 -24.64638 -19.20653 -19.18240 -19.16721 -19.15309 -19.14917 -19.13222 -6.86613 -1.20946 -1.16887 -1.16172 -1.10659 -1.08718 -1.05373 -1.03982 -1.03488 -1.01852 -0.60678 -0.59545 -0.58651 -0.58474 -0.57685 -0.56539 -0.55304 -0.55253 -0.53642 -0.51023 -0.50636 -0.45661 -0.45256 -0.43660 -0.43166 -0.42518 -0.41742 -0.41205 -0.40361 -0.40147 -0.39539 -0.38084 -0.37036 -0.36526 -0.35329 -0.34574 -0.33399 -0.01048 0.01203 0.02030 0.02899 0.04514 0.06915 0.07649 0.09614 0.10355 0.10813 0.11792 0.12715 0.13474 0.13696 0.14257 0.14726 0.14879 0.16243 0.16613 0.17194 0.17531 0.18589 0.18869 0.20201 0.20601 0.21055 0.21255 0.21855 0.22688 0.22997 0.24268 0.25426 0.25502 0.26016 0.26611 0.27168 0.27438 0.27996 0.28712 0.29060 0.29980 0.31491 0.32578 0.33144 0.33997 0.34294 0.34785 0.35792 0.38108 0.39355 0.40383 0.42243 0.45820 0.46444 0.47486 0.47888 0.48289 0.49473 0.50008 0.50764 0.51057 0.51941 0.52626 0.52857 0.53988 0.54636 0.56292 0.60429 0.62063 0.63780 0.65226 0.66636 0.67527 0.75807 0.89370 0.90910 0.91422 0.92001 0.93633 0.96024 0.96546 0.96970 0.98468 0.99573 1.00822 1.00980 1.01911 1.04071 1.04996 1.06982 1.08039 1.09288 1.11078 1.15578 1.17511 1.19257 1.20694 1.21665 1.23518 1.24775 1.27610 1.28587 1.30344 1.31151 1.33344 1.34202 1.36190 1.37030 1.37527 1.39129 1.39441 1.42033 1.42752 1.43820 1.44390 1.44913 1.46379 1.47843 1.48138 1.49694 1.53764 1.54656 1.58903 1.59142 1.62021 1.64321 1.64654 1.66651 1.68662 1.71352 1.72872 1.76257 1.78025 1.82225 1.84687 1.87512 1.91113 1.94385 1.96244 1.97945 1.98786 2.00759 2.02932 2.05516 2.06591 2.08763 2.13666 2.15915 2.17730 2.20014 2.23738 2.25930 2.29264 2.37070 2.38848 2.39609 2.49943 2.53706 2.55832 2.56730 2.61543 2.62547 2.64556 2.68417 2.70441 2.73488 2.75900 2.78319 2.78824 2.81953 3.10001 3.10898 3.11381 3.12278 3.13231 3.15983 3.18761 3.18941 3.21139 3.22271 3.25786 3.26536 3.28457 3.29692 3.31982 3.32160 3.46261 3.48529 3.52260 3.66147 3.66920 3.69458 3.76800 3.77833 3.79592 3.80870 3.82129 3.82968 3.83687 3.84906 3.85205 3.85625 3.86431 3.86786 3.88346 3.90323 3.90962 3.95167 3.97250 4.08156 4.20190 4.22232 4.35184 4.63847 4.65075 4.94298 4.95289 4.96952 5.02340 5.09300 5.09544 5.28205 5.30679 5.35921 5.37635 5.53378 5.58142 5.58784 5.60543 5.61356 5.70936 5.74406 5.79445 6.29178 6.33303 6.37240 6.41410 6.43726 6.50280 6.57775 6.60023 6.60982 14.52854 49.81844 49.83316 49.86634 49.86873 49.89490 49.93963 66.82035 66.83813 66.84168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.964368 -0.422207 -0.467429 -0.473803 -0.748986 0.508402 0.376880 0.349711 0.342712 0.330140 -0.499639 0.381919 -0.700548 0.547482 0.558799 0.506083 -0.649849 0.337620 -0.620435 0.354149 -0.645997 0.343292 0.327334 1.00000 1.0139 6.6831 -3.7255 7.7182 18.1075 -54.0833 -51.2730 -8.6366 0.7447 -0.8025 47.1904 -25.0004 -22.1901 -8.6366 0.7447 -0.8025 146.7105 -0.0209 1.5662 13.9395 70.1790 -3.4634 -40.8611 21.6532 -30.4537 17.5454 -321.3989 -564.8177 -251.7064 8.0377 26.0353 -28.7796 -19.6913 -5.0245 -8.7614 -417.1199 -289.7806 -123.3407 21.5912 20.7424 -20.7781 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF106 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157648 RMSD=9.418e-09 Dipole=-2.1629577,-2.0247321,0.6654678 Quadrupole=8.6490663,9.6291747,-18.2782409,-26.7061397,1.0594367,1.0232374 PG=C01 [X(B1F3H13O6)] 0 0.8970723482 0.5179782451 -0.6749931571 0 2.2636916935 0.7530878376 -0.8818982226 0 0.5394422352 -0.6711797208 -1.4202824671 0 0.6768218217 0.2264874903 0.7118907739 0 0.0610898179 1.6321302348 -1.0336512313 0 -1.4336289933 1.4997294596 -0.695621265 0 1.5284891938 -3.5822895893 -0.7851426146 0 3.1240520809 -1.7212546415 1.8101937878 0 -4.0194758667 3.8214989721 0.3266272707 0 -2.2727106274 -1.4812108874 0.9081012729 0 2.0089752398 -2.7399830143 -0.7298840243 0 1.4415098642 -2.0359116717 -1.1373999389 0 -2.399548798 1.320989403 -0.4044375028 0 -2.7604132619 2.1375358218 0.0825868779 0 2.1346577745 -2.443947253 0.3152216365 0 -2.3462019584 0.5456304863 0.2531521716 0 -3.3025214463 3.4070158067 0.8257888643 0 -3.692116604 3.1684146574 1.6781308412 0 2.2101757754 -1.9342416435 1.5719489851 0 1.7427663683 -1.0805084873 1.5011961886 0 -2.0168118088 -0.617797482 1.258924502 0 -1.0463313966 -0.6018005763 1.224141718 0 0.19191477 1.9094173714 -1.949236755 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.8971,.518,-.675;2.2637,.7531,-.8819;.5394,-.6712,-1.4203;.6768,.2265,.7119;.0611,1.6321,-1.0337;-1.4336,1.4997,-.6956;1.5285,-3.5823,-.7851;3.1241,-1.7213,1.8102;-4.0195,3.8215,.3266;-2.2727,-1.4812,.9081;2.009,-2.74,-.7299;1.4415,-2.0359,-1.1374;-2.3995,1.321,-.4044;-2.7604,2.1375,.0826;2.1347,-2.4439,.3152;-2.3462,.5456,.2532;-3.3025,3.407,.8258;-3.6921,3.1684,1.6781;2.2102,-1.9342,1.5719;1.7428,-1.0805,1.5012;-2.0168,-.6178,1.2589;-1.0463,-.6018,1.2241;.1919,1.9094,-1.9492; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF106 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 674.7458566849 23 23 23 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) -0.0211183403 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402047 0.000000 1.448258 2.300311 0.000000 1.434198 2.309898 2.317508 0.000000 1.438345 2.376384 2.384018 2.324193 0.000000 2.529116 3.776553 3.021753 2.838351 1.538174 0.000000 4.150062 4.398339 3.139455 4.180099 5.422655 5.882948 0.000000 4.018676 3.756321 4.268354 3.314952 5.358580 6.117704 3.570020 0.000000 6.007407 7.096046 6.634726 5.926867 4.826459 3.622459 9.318371 9.162591 0.000000 4.068227 5.364246 3.739749 3.413865 4.348554 3.487404 4.661623 5.476901 5.613202 0.000000 3.442913 3.505643 2.629853 3.557147 4.796030 5.461489 0.971288 2.955199 8.972819 4.753981 0.000000 2.651902 2.918867 1.660193 3.020443 3.920568 4.578466 1.588375 3.408558 8.140946 4.276354 0.991868 0.000000 3.403783 4.721895 3.693013 3.450823 2.558801 1.024567 6.294169 6.683562 3.067763 3.096962 6.002707 5.153615 0.000000 4.071129 5.299864 4.586561 3.982802 3.076085 1.665161 7.201669 7.245814 2.116725 3.743615 6.870034 6.046668 1.016939 0.000000 3.359337 3.416252 2.949473 3.068200 4.767971 5.413600 1.695307 1.932906 8.782329 4.550084 1.093471 1.660439 5.937313 6.708638 0.000000 3.373581 4.752105 3.550768 3.074242 2.937924 1.625812 5.755954 6.122649 3.679206 2.131301 5.543391 4.790068 1.018063 1.653731 5.386978 0.000000 5.313706 6.398614 6.036323 5.095479 4.233393 3.073303 8.647783 8.280644 0.966945 4.996203 8.271500 7.482339 2.584632 1.567740 8.003585 3.070828 0.000000 5.798505 6.918035 6.499903 5.355014 4.878575 3.676952 8.882255 8.389664 1.536309 4.922060 8.556293 7.833668 3.069333 2.115784 8.204110 3.274301 0.967058 0.000000 3.575804 3.639501 3.652414 2.785610 4.911897 5.496485 2.955781 0.968139 8.572510 4.554361 2.447067 2.818112 5.979314 6.595781 1.358259 5.352529 7.712044 7.802912 0.000000 2.829516 3.051652 3.185997 1.862117 4.075769 4.644688 3.395905 1.553701 7.655895 4.078772 2.793285 2.822364 5.153388 5.713746 1.849075 4.574014 6.785940 6.900913 0.975878 0.000000 3.677057 4.978470 3.703435 2.875365 3.825670 2.940114 5.053274 5.286776 4.958548 0.966459 4.966487 4.439978 2.583052 3.086839 4.632504 1.572781 4.247326 4.161464 4.438292 3.795685 0.000000 2.938952 4.150588 3.084229 1.979323 3.363697 2.872615 4.421565 4.357606 5.404692 1.541833 4.210100 3.717917 2.860173 3.427125 3.786599 1.987230 4.617325 4.628262 3.535705 2.843411 0.971235 0.000000 2.014211 2.601647 2.657075 3.185748 0.965557 2.093272 5.770649 5.992706 5.154748 5.072979 5.138624 4.217367 3.073815 3.591182 5.277670 3.626633 4.706873 5.461554 5.589798 4.821855 4.643015 4.231997 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4873,-1.0482,.0992;-1.3946,-1.9383,.691;-1.0284,-.6621,-1.1875;-.4107,.1414,.8967;.8416,-1.5831,-.0305;1.9217,-.6111,-.5351;-3.6081,1.0714,-1.6301;-3.4544,.9464,1.9344;5.4571,-.1806,.1266;.7602,2.6218,-1.1358;-3.4309,.3844,-.9668;-2.5737,-.0554,-1.2023;2.5649,.1212,-.8508;3.398,.1112,-.2677;-3.2651,.839,.0138;2.0718,.9992,-.7009;4.6778,.078,.6372;4.8809,.9587,.981;-2.9093,1.3268,1.2305;-2.0093,.974,1.3643;1.1429,2.2176,-.3457;.4094,1.7506,.087;.8566,-2.4131,-.5236; 1.3072320 0.4515792 0.4015549 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= 507 RedAO= T EigKep= 6.45D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 554 554 554 554 554 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020686952032 -784.054056754516 -0.033369802484 -784.054206426133 -0.000149671617 -784.054356674986 -0.000150248853 -784.054364089635 -0.000007414649 -784.054364878161 -0.000000788527 -784.054364896540 -0.000000018378 -784.054364903576 -0.000000007036 -784.054364903575 0.000000000001 -784.054364904 9 7.812911596413e+02 -3.195419738120e+03 9.553377664147e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT2098.100S Wed Jun 28 22:37:41 2023 -24.65862 -24.65590 -24.64437 -19.20587 -19.18185 -19.16690 -19.15277 -19.14892 -19.13051 -6.85609 -1.20576 -1.16607 -1.15856 -1.10532 -1.08614 -1.05250 -1.03875 -1.03368 -1.01595 -0.60502 -0.59364 -0.58526 -0.58253 -0.57564 -0.56380 -0.55169 -0.55135 -0.53336 -0.50725 -0.50341 -0.45619 -0.45176 -0.43574 -0.43071 -0.42433 -0.41697 -0.41179 -0.40330 -0.40067 -0.39502 -0.38002 -0.36938 -0.36532 -0.35356 -0.34595 -0.33346 -0.01121 0.01156 0.01953 0.02804 0.04392 0.06747 0.07412 0.09343 0.10177 0.10529 0.11544 0.12371 0.13140 0.13448 0.13935 0.14318 0.14737 0.15902 0.16377 0.16975 0.17158 0.18246 0.18521 0.19647 0.19980 0.20237 0.20838 0.21304 0.21925 0.22617 0.23694 0.24534 0.25211 0.25275 0.25496 0.26513 0.26743 0.27477 0.27718 0.28737 0.29501 0.29562 0.30263 0.32381 0.32804 0.33196 0.33793 0.34575 0.36692 0.37469 0.38005 0.39951 0.41627 0.41864 0.43174 0.44326 0.45919 0.46187 0.47032 0.47890 0.48582 0.48929 0.49266 0.50205 0.51087 0.52308 0.52500 0.53576 0.54812 0.55444 0.56237 0.58170 0.59281 0.60996 0.61862 0.63696 0.64266 0.64935 0.65827 0.67292 0.67447 0.68962 0.70264 0.70988 0.72464 0.73331 0.75962 0.77878 0.78649 0.80111 0.80228 0.81601 0.82440 0.82899 0.83362 0.85169 0.86035 0.87080 0.88677 0.89373 0.90922 0.91653 0.92832 0.94190 0.95232 0.95469 0.97551 0.98774 0.99735 1.00640 1.01667 1.01953 1.02327 1.03629 1.04188 1.04933 1.05847 1.07709 1.08931 1.10072 1.11087 1.11410 1.12153 1.13002 1.13892 1.15502 1.16257 1.16994 1.18219 1.19099 1.20482 1.21148 1.21622 1.22480 1.23794 1.24338 1.25296 1.27723 1.28387 1.29019 1.29545 1.31063 1.31925 1.32514 1.33460 1.34666 1.36080 1.37415 1.38185 1.39232 1.39430 1.41049 1.42567 1.43302 1.44775 1.46004 1.46176 1.47667 1.50687 1.51847 1.52148 1.54301 1.54693 1.55151 1.55722 1.56213 1.56409 1.58078 1.60164 1.61904 1.64235 1.64783 1.65134 1.65644 1.66134 1.67723 1.70469 1.71993 1.74203 1.74492 1.75587 1.79238 1.79733 1.81801 1.85109 1.86027 1.88759 1.90753 1.93973 1.97057 1.98112 2.01880 2.05454 2.09797 2.13966 2.18739 2.21568 2.23224 2.25462 2.27336 2.30154 2.30777 2.38493 2.46656 2.51817 2.52162 2.58821 2.65872 2.66345 2.69920 2.70654 2.72387 2.75515 2.76384 2.77099 2.78190 2.79621 2.80936 2.86304 2.88750 2.91158 2.96118 2.96396 3.01247 3.01526 3.12066 3.13233 3.14526 3.16550 3.18469 3.20873 3.23732 3.24394 3.26000 3.28140 3.28974 3.30288 3.32088 3.33684 3.35327 3.36450 3.38566 3.38892 3.40517 3.41816 3.43890 3.46301 3.46840 3.48468 3.48916 3.49962 3.50984 3.54862 3.56942 3.62741 3.65661 3.70489 3.71611 3.72971 3.74499 3.85707 3.89215 3.92566 3.96990 3.99076 3.99291 4.01407 4.02862 4.03706 4.07819 4.11260 4.12496 4.13743 4.15256 4.20326 4.21790 4.23102 4.25372 4.28901 4.30563 4.32332 4.36814 4.40331 4.45344 4.55082 4.57937 4.60214 4.64768 4.65691 4.66464 4.67173 4.68414 4.69165 4.72936 4.73436 4.74702 4.75110 4.77680 4.79426 4.80974 4.85161 4.86581 4.87566 4.88855 4.90700 4.91032 4.93389 4.95263 4.99737 5.00184 5.00860 5.04412 5.05918 5.06640 5.08063 5.08679 5.09758 5.11383 5.11915 5.13486 5.14571 5.16236 5.17156 5.20973 5.21529 5.24075 5.26707 5.26810 5.27798 5.29215 5.29728 5.32416 5.34505 5.37023 5.38702 5.39750 5.40611 5.41031 5.43455 5.46126 5.47268 5.52633 5.53790 5.56801 5.57478 5.58405 5.59514 5.60715 5.61211 5.63508 5.66439 5.69760 5.71422 5.71776 5.73498 5.74161 5.77175 5.83164 5.85444 5.89048 5.90650 5.96379 6.16101 6.40132 6.44662 6.48095 6.51413 6.56502 6.58450 6.64622 6.64862 6.65063 6.66478 6.66693 6.68948 6.70683 6.71982 6.75525 6.76894 6.77820 6.79075 6.85320 6.86739 6.89393 6.93380 6.94623 6.95950 6.97223 6.99039 6.99825 7.00919 7.02597 7.06871 7.07377 7.09892 7.13066 7.15602 7.20649 7.30334 7.35859 7.38088 7.43819 7.46736 7.65116 8.03172 8.07090 14.34114 14.36285 14.36576 14.36990 14.38075 14.38559 14.38769 14.39276 14.40707 14.41658 14.41972 14.42504 14.44822 14.45152 14.45460 14.47672 14.48964 14.54541 14.64239 14.64394 14.66459 14.67188 14.79892 14.86104 14.88806 14.94656 14.97336 15.02317 15.04856 15.05835 16.03160 19.33560 19.34310 19.34610 19.36893 19.38922 19.40445 19.42313 19.42785 19.46044 19.50103 19.54193 19.55536 19.57042 19.62736 19.63941 49.92949 49.95383 49.98930 50.02814 50.03605 50.16816 66.97641 67.05242 67.06319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.258506 -0.461133 -0.490426 -0.474677 -1.038604 0.652011 0.323360 0.306762 0.312328 0.298502 -0.573031 0.442922 -0.890260 0.637019 0.708901 0.618613 -0.633896 0.307104 -0.685439 0.399038 -0.710852 0.388995 0.304258 1.00000 1.0077 6.6937 -3.6570 7.6938 18.3738 -53.5589 -50.8927 -8.7550 0.8712 -0.6641 47.0664 -24.8663 -22.2001 -8.7550 0.8712 -0.6641 140.9125 1.3096 1.2303 13.7750 69.2606 -3.5178 -39.9904 21.3503 -29.7761 16.8944 -331.1918 -560.5899 -251.3880 0.8686 27.5404 -28.1233 -18.6426 -5.1183 -8.7583 -412.8650 -287.5402 -122.7916 21.8312 20.2540 -21.0122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF106water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0543649 RMSD=6.487e-09 Dipole=-2.150452,-2.0160591,0.6882402 Quadrupole=8.4437751,9.692426,-18.136201,-26.7075737,1.0256582,0.9770986 PG=C01 [X(B1F3H13O6)] 0 0.8970723482 0.5179782451 -0.6749931571 0 2.2636916935 0.7530878376 -0.8818982226 0 0.5394422352 -0.6711797208 -1.4202824671 0 0.6768218217 0.2264874903 0.7118907739 0 0.0610898179 1.6321302348 -1.0336512313 0 -1.4336289933 1.4997294596 -0.695621265 0 1.5284891938 -3.5822895893 -0.7851426146 0 3.1240520809 -1.7212546415 1.8101937878 0 -4.0194758667 3.8214989721 0.3266272707 0 -2.2727106274 -1.4812108874 0.9081012729 0 2.0089752398 -2.7399830143 -0.7298840243 0 1.4415098642 -2.0359116717 -1.1373999389 0 -2.399548798 1.320989403 -0.4044375028 0 -2.7604132619 2.1375358218 0.0825868779 0 2.1346577745 -2.443947253 0.3152216365 0 -2.3462019584 0.5456304863 0.2531521716 0 -3.3025214463 3.4070158067 0.8257888643 0 -3.692116604 3.1684146574 1.6781308412 0 2.2101757754 -1.9342416435 1.5719489851 0 1.7427663683 -1.0805084873 1.5011961886 0 -2.0168118088 -0.617797482 1.258924502 0 -1.0463313966 -0.6018005763 1.224141718 0 0.19191477 1.9094173714 -1.949236755