Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF153 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7269,1.9513,-.6875;1.1059,2.3017,.2119;1.374,1.225,-1.0559;1.1268,3.541,1.7774;1.0331,.8021,3.1961;1.5916,.0732,2.908;-1.3964,.6258,-.2434;-.1518,1.4677,-.4898;.1469,.5517,2.898;-2.1904,1.1657,-.1696;1.6482,2.7792,1.5011;1.4369,2.0697,2.1602;-.861,-2.8558,-2.2073;-1.64,-2.8325,-2.7719;-1.1715,-2.5139,-1.363;2.2493,.1595,-1.5674;1.7409,-.3317,-2.2701;2.3459,-.4711,-.845;.8674,-1.1173,-3.4188;.2517,-1.731,-2.9606;1.4795,-1.693,-3.8871;-1.3293,-.4359,.7467;-.0767,-1.0446,.6449;-1.4894,.0683,2.0648;-2.3297,-1.4003,.5365; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071909/Gau-10065.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071909/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF15 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF153 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0369 1.0402 1.0223 1.4779 1.4708 0.9636 0.9624 0.9679 1.6862 1.5227 0.963 1.4532 0.9911 0.9624 0.9623 1.7523 0.9967 0.9638 1.6431 0.9827 0.962 1.3964 1.4203 1.4053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 108.4023 107.8372 105.8388 104.0702 104.2711 102.9759 112.1068 118.4544 113.2957 107.8804 105.7002 105.066 104.1879 104.253 110.7334 107.3781 105.8404 104.8987 107.8019 106.7439 104.589 108.0712 111.5744 111.5061 108.8709 109.1839 107.5863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 5 16 13 1 1 1 5 16 13 2 3 8 12 17 20 2 3 8 12 17 20 11 16 7 11 19 19 11 16 7 11 19 19 22 5 5 7 7 2 22 5 5 7 7 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.3397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3286 180.1931 176.4293 178.6037 182.2377 179.3468 177.7932 185.4782 181.4785 179.3624 180.7843 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 17 21 17 21 20 21 20 21 84.0229 -52.2152 -161.1119 62.65 171.5403 -76.5097 -74.5893 37.3608 164.0249 52.8197 48.9855 -62.2197 68.4568 -178.1712 -39.4292 73.9428 -38.7526 80.9087 -158.7584 -173.1296 -53.4683 66.8645 144.9628 -101.477 33.4315 146.9916 -79.3928 168.5183 32.6195 -79.4694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 783.5422011723 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.92D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 74 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00052 0.00181 0.00350 0.00448 0.00497 0.00771 0.00962 0.01126 0.01546 0.01850 0.02042 0.02136 0.02439 0.02591 0.02977 0.03231 0.03383 0.03578 0.03850 0.04081 0.04401 0.05102 0.05491 0.05965 0.06430 0.06800 0.06885 0.07357 0.07853 0.08281 0.08971 0.09609 0.09974 0.10349 0.11499 0.11789 0.12467 0.12825 0.13076 0.14527 0.14994 0.16696 0.17880 0.22130 0.24596 0.26434 0.28770 0.33414 0.38116 0.40124 0.41023 0.42510 0.44361 0.46548 0.47182 0.49748 0.52335 0.54296 0.54489 0.54707 0.54890 0.54945 0.55081 0.55689 0.58811 0.72038 1.66980 3.07992 -3.95453832e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.94054 1.93888 1.93252 2.89283 2.92739 1.82510 1.82474 1.83875 3.27983 2.89706 1.82233 2.72787 1.86873 1.82436 1.83811 3.36287 1.87061 1.83406 3.27219 1.85976 1.82403 2.67606 2.69887 2.70030 1.89429 1.86459 1.80835 1.83154 1.92068 1.92839 2.02578 2.10635 1.97142 1.94315 1.85905 1.84736 1.83084 1.90432 1.98402 1.84879 1.69622 1.81300 1.84764 1.93484 1.83517 1.90390 1.95396 1.94525 1.89487 1.89066 1.87348 3.08243 3.03040 3.16149 3.09550 3.05033 3.13334 3.13629 2.95144 3.29134 3.17064 3.16168 3.14767 1.41705 -1.10195 -2.89606 0.86813 2.63252 -1.65063 -1.72741 0.27263 3.09948 1.26259 1.16803 -0.66887 2.04980 -2.16546 0.04525 2.11317 -0.42582 1.67178 -2.51270 -2.93441 -0.83681 1.26190 2.37071 -1.86141 0.33655 2.38761 -1.47150 2.83461 0.28260 -1.69448 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00006 0.00001 -0.00002 -0.00019 -0.00005 0.00001 0.00000 0.00000 0.00005 0.00007 0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00016 -0.00005 0.00001 0.00049 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00005 -0.00003 -0.00003 -0.00000 -0.00024 0.00013 -0.00016 0.00010 0.00001 -0.00011 -0.00015 -0.00004 0.00000 0.00001 -0.00003 0.00007 -0.00008 0.00000 -0.00010 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00009 -0.00011 0.00009 -0.00016 0.00000 0.00008 -0.00001 0.00001 -0.00009 0.00009 -0.00000 -0.00048 -0.00035 -0.00046 -0.00033 0.00074 0.00053 0.00073 0.00053 0.00022 0.00023 0.00023 0.00024 -0.00057 -0.00080 -0.00053 -0.00075 0.00006 0.00005 0.00007 0.00021 0.00019 0.00021 0.00034 0.00028 0.00035 0.00029 -0.00015 -0.00006 -0.00025 -0.00017 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00005 0.00007 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00007 0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00002 0.00002 -0.00006 -0.00006 -0.00037 0.00005 -0.00011 -0.00002 -0.00001 -0.00007 -0.00001 0.00002 -0.00001 -0.00002 -0.00006 -0.00006 0.00003 -0.00002 -0.00009 -0.00005 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00004 0.00012 0.00009 -0.00000 0.00019 0.00014 0.00005 -0.00001 0.00002 0.00008 -0.00014 0.00006 -0.00008 0.00010 -0.00008 0.00011 -0.00006 -0.00009 -0.00012 -0.00015 -0.00013 -0.00012 -0.00015 -0.00014 -0.00017 -0.00023 0.00011 0.00005 -0.00005 -0.00005 -0.00003 0.00020 0.00020 0.00022 -0.00006 -0.00014 -0.00000 -0.00008 0.00000 0.00005 0.00006 0.00011 0.00006 0.00001 -0.00004 -0.00019 -0.00003 0.00000 -0.00001 -0.00000 -0.00000 0.00015 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00017 -0.00003 0.00002 0.00042 0.00000 -0.00000 0.00006 0.00001 -0.00000 0.00007 -0.00001 -0.00009 -0.00007 -0.00061 0.00017 -0.00027 0.00008 0.00000 -0.00018 -0.00016 -0.00002 -0.00001 -0.00001 -0.00009 0.00001 -0.00005 -0.00002 -0.00020 -0.00005 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00021 -0.00002 0.00009 0.00003 0.00014 0.00013 -0.00002 0.00003 -0.00000 -0.00005 0.00006 -0.00056 -0.00025 -0.00054 -0.00022 0.00068 0.00044 0.00061 0.00038 0.00009 0.00011 0.00008 0.00010 -0.00074 -0.00102 -0.00042 -0.00070 0.00002 0.00000 0.00004 0.00040 0.00039 0.00043 0.00028 0.00014 0.00035 0.00021 -0.00015 -0.00001 -0.00019 -0.00006 1.94060 1.93889 1.93248 2.89264 2.92736 1.82510 1.82473 1.83874 3.27983 2.89721 1.82233 2.72783 1.86875 1.82436 1.83812 3.36304 1.87058 1.83408 3.27261 1.85976 1.82403 2.67611 2.69889 2.70030 1.89435 1.86459 1.80826 1.83147 1.92007 1.92856 2.02551 2.10644 1.97142 1.94298 1.85889 1.84734 1.83083 1.90431 1.98393 1.84880 1.69617 1.81299 1.84744 1.93479 1.83516 1.90391 1.95398 1.94528 1.89485 1.89062 1.87349 3.08242 3.03061 3.16147 3.09559 3.05036 3.13348 3.13642 2.95142 3.29137 3.17064 3.16163 3.14773 1.41648 -1.10219 -2.89659 0.86791 2.63320 -1.65018 -1.72680 0.27300 3.09957 1.26270 1.16810 -0.66877 2.04907 -2.16648 0.04483 2.11247 -0.42580 1.67178 -2.51266 -2.93400 -0.83643 1.26232 2.37099 -1.86126 0.33689 2.38782 -1.47164 2.83460 0.28240 -1.69454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.001602 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.911909e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0269 1.026 1.0226 1.5308 1.5491 0.9658 0.9656 0.973 1.7356 1.5331 0.9643 1.4435 0.9889 0.9654 0.9727 1.7796 0.9899 0.9705 1.7316 0.9841 0.9652 1.4161 1.4282 1.4289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 108.5346 106.8334 103.6108 104.9394 110.0466 110.4886 116.0685 120.6852 112.9539 111.3346 106.516 105.8457 104.8994 109.1096 113.6759 105.9276 97.1863 103.8775 105.8618 110.8581 105.1477 109.0855 111.9539 111.4548 108.5682 108.3269 107.3427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 5 16 13 1 1 1 5 16 2 3 8 12 17 20 2 3 8 12 17 11 16 7 11 19 19 11 16 7 11 19 22 5 5 7 7 2 22 5 5 7 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.6102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6292 181.14 177.359 174.7708 179.5271 179.6962 169.1052 188.58 181.6645 181.1511 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 17 21 17 21 20 21 20 81.1909 -63.1369 -165.9318 49.7404 150.8325 -94.5739 -98.9733 15.6203 177.5874 72.3411 66.9229 -38.3233 117.4451 -124.0718 2.5928 121.0759 -24.3976 95.7857 -143.9669 -168.1293 -47.946 72.3014 135.8318 -106.6508 19.2827 136.8001 -84.3107 162.411 16.1915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0234028348 PCM SMD-Coulomb. 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0.8190382 0.4989109 0.3522818 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.48D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -3.87973389e-01 1.36707278e+00 4.66522289e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000570967 0.000481097 -0.000640505 -0.000992264 -0.001291537 -0.003056911 -0.001283364 0.002411315 0.001059739 -0.000627867 0.002973018 0.000872942 0.000955659 0.002380205 0.002529634 0.002678686 -0.003189089 -0.000306446 0.000112805 0.001074373 -0.001475746 0.000220191 -0.000296896 0.000219341 -0.004889566 -0.001319696 -0.001664390 -0.001560084 -0.000143642 0.000838200 0.001768280 0.000837152 0.001018473 0.000253775 -0.000351738 0.000578848 0.002803616 -0.001366647 -0.001273661 -0.003453773 -0.000636184 -0.002579422 -0.000975166 0.002515078 0.005826573 0.001982506 0.000348336 -0.001598269 0.000134365 -0.000021112 0.000174040 0.001080698 -0.001686861 0.002128423 -0.000956270 0.001881579 -0.000559046 -0.001529147 -0.000972064 0.000764895 0.002443816 -0.001673167 -0.002606818 -0.001912463 0.004917979 -0.004905201 0.009457357 -0.004133784 -0.001149999 0.000330923 0.004022755 0.008495521 -0.006613680 -0.006760470 -0.002690216 0.009457357 0.002728431 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.071178213313 -860.071181730138 -0.000003516825 -860.071181755190 -0.000000025052 -860.071181762735 -0.000000007545 -860.071181764131 -0.000000001396 -860.071181764160 -0.000000000030 -860.071181764 6 8.572800720138e+02 -3.614544410485e+03 1.110040499599e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30396.800S Tue Apr 25 15:39:00 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.789516 0.554388 0.516018 0.332298 -0.633905 0.302107 -0.812198 0.520864 0.326164 0.325731 -0.771768 0.467206 -0.641077 0.318622 0.328343 -0.715775 0.464384 0.310055 -0.767117 0.441380 0.326946 0.916309 -0.435430 -0.444154 -0.439874 -0.00000 -24.64757 -24.64617 -24.64600 -19.17337 -19.13616 -19.13377 -19.13154 -19.12993 -19.12637 -19.12548 -6.85869 -1.20085 -1.15785 -1.15637 -1.07909 -1.02901 -1.02517 -1.01854 -1.01518 -1.01162 -1.00495 -0.58083 -0.57601 -0.56639 -0.54867 -0.54338 -0.53856 -0.53838 -0.53302 -0.52109 -0.50459 -0.49848 -0.44681 -0.43345 -0.42889 -0.42251 -0.41848 -0.41586 -0.40501 -0.39871 -0.38948 -0.38470 -0.38133 -0.37237 -0.36497 -0.34039 -0.33209 -0.33108 -0.33016 -0.32652 -0.32424 -0.00590 0.01555 0.02707 0.03132 0.06110 0.06546 0.07499 0.09859 0.10509 0.11006 0.11818 0.12486 0.13659 0.13946 0.14747 0.14922 0.15962 0.16219 0.16468 0.17221 0.17486 0.18168 0.18569 0.18919 0.19751 0.20419 0.21706 0.22299 0.22627 0.23065 0.24342 0.24718 0.24948 0.26057 0.26500 0.26789 0.27517 0.27755 0.28033 0.28395 0.29858 0.30164 0.30644 0.30985 0.31389 0.32480 0.32827 0.34252 0.35273 0.35809 0.36037 0.37357 0.37980 0.38409 0.39870 0.42163 0.43408 0.47016 0.47782 0.50086 0.50554 0.51312 0.51808 0.52262 0.52767 0.53177 0.53934 0.55749 0.57227 0.57890 0.58751 0.59987 0.62511 0.62951 0.63829 0.65267 0.67120 0.67812 0.69433 0.76625 0.93447 0.94096 0.95251 0.95888 0.96355 0.97010 0.98344 0.99178 0.99488 1.01105 1.01469 1.02050 1.03224 1.04920 1.06288 1.07177 1.09126 1.09797 1.10707 1.12144 1.12624 1.14458 1.17852 1.20745 1.23145 1.24306 1.25221 1.26002 1.27624 1.29730 1.30033 1.31168 1.32427 1.34197 1.34475 1.35544 1.35798 1.36537 1.36889 1.37823 1.38173 1.39910 1.40959 1.41515 1.42790 1.44476 1.45564 1.45918 1.47890 1.49072 1.51969 1.52891 1.54790 1.56971 1.57963 1.59490 1.60977 1.63222 1.64075 1.66880 1.70104 1.70895 1.72411 1.73699 1.75595 1.76413 1.78543 1.86501 1.88759 1.91920 2.00738 2.01385 2.02212 2.03472 2.04798 2.07239 2.11807 2.14106 2.14912 2.20833 2.24493 2.27296 2.28313 2.29670 2.32895 2.33997 2.37437 2.38701 2.43921 2.47271 2.55312 2.56324 2.59380 2.61068 2.62501 2.69440 2.70846 2.71373 2.74140 2.75626 2.77058 2.78711 2.84541 2.89073 3.09358 3.09739 3.09971 3.10915 3.10959 3.12063 3.12738 3.15266 3.15605 3.16397 3.17029 3.19501 3.21913 3.26185 3.28883 3.29717 3.31657 3.31888 3.33328 3.33882 3.47979 3.52677 3.66818 3.68304 3.69566 3.71727 3.72341 3.77873 3.79971 3.81107 3.82036 3.84159 3.84955 3.85773 3.86982 3.88475 3.90042 3.90156 3.90927 3.91664 3.92377 3.93287 3.94765 3.96355 4.09289 4.21085 4.23697 4.36006 4.64237 4.66439 4.96235 4.98305 4.98678 4.99725 5.00005 5.07503 5.13542 5.29325 5.37908 5.38914 5.39313 5.41546 5.41941 5.55018 5.63628 5.63943 5.64850 5.65916 5.66581 5.71517 5.75744 6.31390 6.32509 6.39231 6.41880 6.43327 6.44482 6.47945 6.62371 6.68199 14.54968 49.85502 49.87128 49.88741 49.90013 49.92034 49.93560 49.94637 66.82386 66.84330 66.87137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.735327 0.550280 0.472649 0.335987 -0.681080 0.321513 -0.809985 0.533481 0.335407 0.341085 -0.763302 0.454690 -0.677236 0.317345 0.329970 -0.702615 0.430447 0.320508 -0.762403 0.435547 0.326588 0.989733 -0.488797 -0.437209 -0.437277 -0.00000 7.52969077e-01 9.58262757e-01 1.34222539e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9139 2.4357 3.4116 4.6081 -50.0245 -83.2669 -60.0657 3.6606 -0.7016 -2.1769 14.4278 -18.8145 4.3867 3.6606 -0.7016 -2.1769 -12.8620 3.3390 10.8398 2.0717 33.7062 2.7917 14.5577 -16.9999 13.9945 40.7725 -1739.0131 -1263.6717 -229.8888 27.5480 -36.9296 12.3506 19.1732 -17.9903 -8.6934 -495.3599 -283.2752 -236.0554 -10.0991 37.7039 9.8974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0711818 7.537E-9 8.655E-6 -2.2920063,1.3089437,0.9830626,-4.0360876,8.3788328,8.973349 C01 [X(B1F3H14O7)] -0.1751881 1.7784174 -0.3055156 -0.000003543 0.000003154 0.000006291 0.000004095 0.000004352 -0.000000388 -0.000003517 -0.000006828 0.000005386 0.000003573 -0.000006023 -0.000007854 -0.000012745 0.000000373 -0.000004471 -0.000005878 0.000000288 -0.000015694 0.000003133 -0.000022334 0.000009471 0.000011502 0.000004328 -0.000005093 0.000010900 -0.000000177 0.000011802 0.000004422 0.000011780 -0.000003149 0.000009493 0.000000056 0.000010211 0.000005990 -0.000007523 0.000002845 -0.000007046 -0.000000966 -0.000002342 0.000002813 0.000007687 0.000002010 -0.000007698 0.000001245 -0.000001566 0.000013801 0.000007780 -0.000004328 -0.000007526 -0.000012484 0.000000477 -0.000004224 -0.000010669 0.000007808 0.000005098 -0.000000616 -0.000016775 -0.000003276 0.000001071 0.000006959 -0.000004314 0.000000869 0.000008103 -0.000023747 0.000033982 0.000005089 0.000005058 -0.000008014 0.000000705 0.000001725 -0.000002152 -0.000013900 0.000001911 0.000000820 -0.000001595 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7963,1.8937,-.7303;1.1882,2.2966,.1292;1.4419,1.176,-1.0779;1.4783,3.7447,1.6025;.5156,1.3165,3.3645;1.1728,.8096,3.858;-1.1493,.3741,-.0959;-.0319,1.3599,-.4563;-.0476,.6479,2.9372;-2.0142,.7611,.0833;1.7384,2.8262,1.4558;1.299,2.3036,2.1711;-1.2462,-2.5256,-2.4327;-2.0756,-2.3139,-2.8793;-1.3999,-2.2993,-1.4993;2.2064,-.1095,-1.4816;1.7438,-.4601,-2.2834;1.8836,-.674,-.7611;.7996,-1.0776,-3.597;.0736,-1.5986,-3.1848;1.3063,-1.7162,-4.114;-.8734,-.7878,.715;.4968,-1.1234,.5922;-1.1633,-.5573,2.0943;-1.6505,-1.9123,.2986; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF153 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7963,1.8937,-.7303;1.1882,2.2966,.1292;1.4419,1.176,-1.0779;1.4783,3.7447,1.6025;.5156,1.3165,3.3645;1.1728,.8096,3.858;-1.1493,.3741,-.0959;-.0319,1.3599,-.4563;-.0476,.6479,2.9372;-2.0142,.7611,.0833;1.7384,2.8262,1.4558;1.299,2.3036,2.1711;-1.2462,-2.5256,-2.4327;-2.0756,-2.3139,-2.8793;-1.3999,-2.2993,-1.4993;2.2064,-.1095,-1.4816;1.7438,-.4601,-2.2834;1.8836,-.674,-.7611;.7996,-1.0776,-3.597;.0736,-1.5986,-3.1848;1.3063,-1.7162,-4.114;-.8734,-.7878,.715;.4968,-1.1234,.5922;-1.1633,-.5573,2.0943;-1.6505,-1.9123,.2986; Optimization 7H2O-BF3/ CONF153 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF153/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0269 1.026 1.0226 1.5308 1.5491 0.9658 0.9656 0.973 1.7356 1.5331 0.9643 1.4435 0.9889 0.9654 0.9727 1.7796 0.9899 0.9705 1.7316 0.9841 0.9652 1.4161 1.4282 1.4289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 108.5346 106.8334 103.6108 104.9394 110.0466 110.4886 116.0685 120.6852 112.9539 111.3346 106.516 105.8457 104.8994 109.1096 113.6759 105.9276 97.1863 103.8775 105.8618 110.8581 105.1477 109.0855 111.9539 111.4548 108.5682 108.3269 107.3427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 5 16 13 1 1 1 5 16 13 2 3 8 12 17 20 2 3 8 12 17 20 11 16 7 11 19 19 11 16 7 11 19 19 22 5 5 7 7 2 22 5 5 7 7 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.6102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6292 181.14 177.359 174.7708 179.5271 179.6962 169.1052 188.58 181.6645 181.1511 180.3481 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 17 21 17 21 20 21 20 21 81.1909 -63.1369 -165.9318 49.7404 150.8325 -94.5739 -98.9733 15.6203 177.5874 72.3411 66.9229 -38.3233 117.4451 -124.0718 2.5928 121.0759 -24.3976 95.7857 -143.9669 -168.1293 -47.946 72.3014 135.8318 -106.6508 19.2827 136.8001 -84.3107 162.411 16.1915 -97.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00052 0.00107 0.00182 0.00255 0.00363 0.00432 0.00476 0.00673 0.00681 0.00845 0.00979 0.01123 0.01328 0.01428 0.01523 0.01664 0.01747 0.01902 0.01944 0.02193 0.02217 0.02288 0.02311 0.02533 0.02688 0.02947 0.03341 0.03397 0.03465 0.04065 0.04583 0.04815 0.05657 0.06253 0.06530 0.06761 0.07310 0.07911 0.08445 0.08847 0.08960 0.09919 0.13637 0.14372 0.16419 0.18454 0.19984 0.25941 0.27377 0.33872 0.35141 0.35810 0.36475 0.38769 0.43645 0.44891 0.46308 0.48443 0.48609 0.50263 0.52476 0.52543 0.52602 0.52666 0.52734 0.54789 1.30077 2.56402 Angle between quadratic step and forces= 82.41 degrees. 1 2 3 0.00438735 0.00001113 0.00000000 0.00001008 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.94054 1.93888 1.93252 2.89283 2.92739 1.82510 1.82474 1.83875 3.27983 2.89706 1.82233 2.72787 1.86873 1.82436 1.83811 3.36287 1.87061 1.83406 3.27219 1.85976 1.82403 2.67606 2.69887 2.70030 1.89429 1.86459 1.80835 1.83154 1.92068 1.92839 2.02578 2.10635 1.97142 1.94315 1.85905 1.84736 1.83084 1.90432 1.98402 1.84879 1.69622 1.81300 1.84764 1.93484 1.83517 1.90390 1.95396 1.94525 1.89487 1.89066 1.87348 3.08243 3.03040 3.16149 3.09550 3.05033 3.13334 3.13629 2.95144 3.29134 3.17064 3.16168 3.14767 1.41705 -1.10195 -2.89606 0.86813 2.63252 -1.65063 -1.72741 0.27263 3.09948 1.26259 1.16803 -0.66887 2.04980 -2.16546 0.04525 2.11317 -0.42582 1.67178 -2.51270 -2.93441 -0.83681 1.26190 2.37071 -1.86141 0.33655 2.38761 -1.47150 2.83461 0.28260 -1.69448 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00006 0.00003 -0.00006 -0.00000 -0.00001 -0.00002 -0.00006 0.00016 -0.00000 -0.00009 0.00002 -0.00001 -0.00000 0.00020 0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00008 -0.00008 0.00003 0.00019 0.00003 -0.00009 -0.00019 -0.00178 0.00061 -0.00041 0.00019 0.00011 -0.00077 -0.00062 -0.00000 -0.00009 -0.00126 -0.00005 -0.00042 0.00002 0.00004 0.00019 -0.00052 -0.00002 0.00001 0.00005 0.00003 -0.00000 -0.00011 0.00001 -0.00031 0.00044 0.00022 0.00012 0.00045 0.00039 0.00028 -0.00028 -0.00012 0.00027 -0.00078 0.00097 -0.00137 -0.00119 -0.00116 -0.00097 -0.00058 -0.00139 -0.00064 -0.00145 0.00048 0.00048 0.00035 0.00034 0.00059 -0.00052 0.00151 0.00041 0.00087 0.00091 0.00098 0.00119 0.00123 0.00130 -0.00903 -0.00925 -0.00794 -0.00816 0.00302 0.00307 0.00308 0.00313 0.00001 0.00002 -0.00006 0.00003 -0.00006 -0.00000 -0.00001 -0.00002 -0.00006 0.00016 -0.00000 -0.00009 0.00002 -0.00001 -0.00000 0.00020 0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00008 -0.00008 0.00003 0.00019 0.00003 -0.00009 -0.00019 -0.00178 0.00061 -0.00041 0.00019 0.00011 -0.00077 -0.00062 -0.00000 -0.00009 -0.00126 -0.00005 -0.00042 0.00002 0.00004 0.00019 -0.00052 -0.00002 0.00001 0.00005 0.00003 -0.00000 -0.00011 0.00001 -0.00031 0.00044 0.00022 0.00012 0.00045 0.00039 0.00028 -0.00028 -0.00012 0.00027 -0.00078 0.00097 -0.00137 -0.00119 -0.00116 -0.00097 -0.00058 -0.00139 -0.00064 -0.00145 0.00048 0.00048 0.00035 0.00034 0.00059 -0.00052 0.00151 0.00041 0.00087 0.00091 0.00098 0.00119 0.00123 0.00130 -0.00903 -0.00925 -0.00794 -0.00816 0.00302 0.00307 0.00308 0.00313 1.94055 1.93890 1.93246 2.89286 2.92732 1.82510 1.82473 1.83873 3.27978 2.89722 1.82232 2.72778 1.86875 1.82434 1.83811 3.36307 1.87064 1.83409 3.27216 1.85977 1.82401 2.67613 2.69879 2.70034 1.89447 1.86462 1.80826 1.83135 1.91889 1.92900 2.02537 2.10654 1.97153 1.94239 1.85844 1.84735 1.83075 1.90306 1.98397 1.84837 1.69624 1.81304 1.84783 1.93432 1.83515 1.90392 1.95401 1.94528 1.89487 1.89055 1.87350 3.08212 3.03084 3.16171 3.09562 3.05077 3.13373 3.13657 2.95116 3.29122 3.17092 3.16091 3.14864 1.41567 -1.10314 -2.89721 0.86716 2.63194 -1.65201 -1.72805 0.27118 3.09997 1.26307 1.16837 -0.66853 2.05039 -2.16598 0.04676 2.11358 -0.42494 1.67269 -2.51171 -2.93322 -0.83559 1.26320 2.36168 -1.87066 0.32861 2.37945 -1.46848 2.83768 0.28568 -1.69135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.026500 0.004386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.224012e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 787.1651271728 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0238391088 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.026890 0.000000 1.026011 1.666444 0.000000 3.055025 2.086134 3.712679 0.000000 4.144793 3.446826 4.540158 3.150871 0.000000 4.729639 4.014459 4.956832 3.714271 0.965610 0.000000 2.548857 3.034820 2.884748 4.598848 3.954068 4.606055 0.000000 1.022646 1.645761 1.610072 3.493738 3.860082 4.513038 1.533059 0.000000 3.964084 3.482810 4.314890 3.701307 0.973023 1.537403 3.238564 3.467361 0.000000 3.137475 3.551808 3.669555 4.838165 4.180367 4.940533 0.964334 2.139987 3.467751 0.000000 2.556627 1.530820 3.038256 0.965801 2.723573 3.187061 4.093859 2.990018 3.182641 4.497940 0.000000 2.973027 2.044997 3.442129 1.559562 1.735613 2.256926 3.854413 3.092738 2.267454 4.209055 0.988889 0.000000 5.157541 5.978545 4.771141 7.938691 7.174538 7.519932 3.725413 4.525310 6.351690 4.209787 7.257514 7.141102 0.000000 5.528929 6.399897 5.272281 8.331997 7.673239 8.105521 3.978746 4.852248 6.834898 4.270308 7.730484 7.629903 0.965409 0.000000 4.795383 5.520156 4.509044 7.378021 6.356097 6.707119 3.029799 4.043443 5.495205 3.499693 6.697260 6.476358 0.972688 1.536566 0.000000 2.562261 3.069226 1.549106 4.989608 5.326982 5.515833 3.662566 2.867052 5.017895 4.584761 4.179205 4.470883 4.320052 5.014756 4.219109 0.000000 2.974912 3.705184 2.054560 5.731586 6.046800 6.297259 3.721679 3.131097 5.629481 4.605972 4.978158 5.261094 3.637124 4.287042 3.725604 0.989882 0.000000 2.788514 3.178094 1.928171 5.027488 4.780596 4.903333 3.277095 2.810440 4.376538 4.238547 4.145777 4.219721 4.002318 4.780228 3.737357 0.970543 1.543591 0.000000 4.128778 5.041881 3.440554 7.123925 7.367208 7.699288 4.261897 4.061691 6.811100 4.984294 6.453910 6.704779 2.763665 3.210958 3.275818 2.718704 1.731568 3.062734 0.000000 4.329363 5.234267 3.743033 7.310472 7.182449 7.523975 3.863772 4.026072 6.522326 4.539562 6.624743 6.739133 1.779553 2.285538 2.345869 3.109267 2.213232 3.163163 0.984144 0.000000 4.973988 5.841268 4.195358 7.907527 8.108670 8.363659 5.152104 4.963051 7.559158 5.897405 7.200237 7.460694 3.161807 3.649449 3.807883 3.212686 2.262786 3.558282 0.965234 1.548117 0.000000 3.473739 3.755868 3.525889 5.182804 3.657478 4.076438 1.443527 2.587032 2.771492 2.024717 4.520140 4.049243 3.614895 4.085711 2.732250 3.843211 3.993449 3.129372 4.634329 4.094297 5.378889 0.000000 3.307760 3.519748 2.994963 5.067797 3.693127 3.854766 2.329366 2.746959 2.988803 3.180535 4.229330 3.857611 3.762269 4.481684 3.058549 2.872484 3.203737 1.989093 4.200417 3.830281 4.811952 1.416108 0.000000 4.222037 4.187590 4.455873 5.072187 2.818355 3.230579 2.380123 3.385485 1.846008 2.550794 4.502895 3.775395 4.937175 5.353002 4.000624 4.933823 5.255982 4.177423 6.042831 5.521249 6.781260 1.428181 2.309350 0.000000 4.640114 5.079505 4.582098 6.594787 4.951482 5.296220 2.373727 3.727893 4.010779 2.706543 5.939527 5.475408 2.828371 3.231185 1.856063 4.614633 4.505192 3.891828 4.677157 3.899373 5.315256 1.428939 2.306464 2.301788 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7084,1.8711,.9823;1.6929,1.9058,.6924;.1225,2.1196,.1776;3.7549,2.0965,.945;3.6049,-.7252,-.4492;3.8154,-.792,-1.3892;.0189,-.5722,1.2097;.4833,.8876,1.1493;2.7846,-1.2367,-.3388;.2432,-1.0553,2.0136;3.1504,1.8741,.2253;3.3488,.9352,-.0135;-3.5397,-.9386,.1701;-3.9112,-1.1664,1.0315;-2.6877,-1.4064,.1335;-.8164,2.1841,-1.0528;-1.7363,2.0985,-.6974;-.6189,1.3007,-1.4027;-3.2989,1.8087,-.0098;-3.3893,.8305,.0498;-3.9975,2.0902,-.6134;.0426,-1.4022,.0289;-.0239,-.576,-1.1193;1.2313,-2.1903,-.046;-1.0673,-2.3018,.0001; 0.8190382 0.4989109 0.3522818 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.48D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071181764173 -860.071181764 1 8.572800712787e+02 -3.614544462570e+03 1.110040552418e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.50D+01 9.84D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.83D+00 1.39D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.13D-02 1.85D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 7.80D-05 8.60D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.53D-07 4.87D-05. 48 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.17D-10 1.53D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.94D-13 3.78D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.18D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 430 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.721 0.468 93.928 -0.472 -1.042 87.273 89.830 0.113 88.526 -0.344 -1.231 83.561 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4119.600S Tue Apr 25 15:47:38 2023 -24.64757 -24.64617 -24.64600 -19.17337 -19.13616 -19.13377 -19.13154 -19.12992 -19.12637 -19.12547 -6.85869 -1.20085 -1.15785 -1.15637 -1.07909 -1.02901 -1.02516 -1.01854 -1.01518 -1.01162 -1.00495 -0.58083 -0.57601 -0.56639 -0.54867 -0.54338 -0.53856 -0.53838 -0.53302 -0.52109 -0.50459 -0.49848 -0.44681 -0.43345 -0.42889 -0.42251 -0.41848 -0.41586 -0.40501 -0.39871 -0.38948 -0.38470 -0.38133 -0.37237 -0.36497 -0.34039 -0.33209 -0.33108 -0.33016 -0.32652 -0.32424 -0.00590 0.01555 0.02707 0.03132 0.06110 0.06546 0.07499 0.09859 0.10509 0.11006 0.11818 0.12486 0.13659 0.13946 0.14747 0.14922 0.15962 0.16219 0.16468 0.17221 0.17486 0.18168 0.18569 0.18919 0.19751 0.20419 0.21706 0.22299 0.22627 0.23065 0.24342 0.24718 0.24948 0.26057 0.26500 0.26789 0.27517 0.27755 0.28033 0.28395 0.29858 0.30164 0.30644 0.30985 0.31389 0.32480 0.32827 0.34252 0.35273 0.35809 0.36037 0.37357 0.37980 0.38409 0.39870 0.42163 0.43408 0.47016 0.47782 0.50086 0.50554 0.51312 0.51808 0.52262 0.52767 0.53177 0.53934 0.55749 0.57227 0.57890 0.58751 0.59987 0.62511 0.62951 0.63829 0.65267 0.67120 0.67812 0.69433 0.76625 0.93447 0.94096 0.95251 0.95888 0.96355 0.97010 0.98344 0.99178 0.99488 1.01105 1.01469 1.02050 1.03224 1.04920 1.06288 1.07177 1.09126 1.09797 1.10707 1.12144 1.12624 1.14458 1.17852 1.20745 1.23145 1.24306 1.25221 1.26002 1.27624 1.29730 1.30033 1.31168 1.32427 1.34197 1.34475 1.35544 1.35798 1.36537 1.36889 1.37823 1.38173 1.39910 1.40959 1.41515 1.42790 1.44476 1.45564 1.45918 1.47890 1.49072 1.51969 1.52891 1.54790 1.56971 1.57963 1.59490 1.60977 1.63222 1.64075 1.66880 1.70104 1.70895 1.72411 1.73699 1.75595 1.76413 1.78543 1.86501 1.88759 1.91920 2.00738 2.01385 2.02212 2.03472 2.04798 2.07239 2.11807 2.14106 2.14912 2.20833 2.24493 2.27296 2.28313 2.29670 2.32895 2.33997 2.37437 2.38701 2.43921 2.47271 2.55312 2.56324 2.59380 2.61068 2.62501 2.69440 2.70846 2.71373 2.74140 2.75626 2.77058 2.78711 2.84541 2.89073 3.09358 3.09739 3.09971 3.10915 3.10959 3.12063 3.12738 3.15266 3.15605 3.16397 3.17029 3.19501 3.21913 3.26185 3.28883 3.29717 3.31657 3.31888 3.33328 3.33882 3.47979 3.52677 3.66818 3.68304 3.69566 3.71727 3.72341 3.77873 3.79971 3.81107 3.82036 3.84159 3.84955 3.85773 3.86982 3.88475 3.90042 3.90156 3.90927 3.91664 3.92377 3.93287 3.94765 3.96355 4.09289 4.21085 4.23697 4.36006 4.64237 4.66439 4.96235 4.98305 4.98678 4.99725 5.00005 5.07503 5.13542 5.29325 5.37908 5.38914 5.39313 5.41546 5.41941 5.55018 5.63628 5.63943 5.64850 5.65916 5.66581 5.71517 5.75744 6.31390 6.32509 6.39231 6.41880 6.43327 6.44482 6.47945 6.62371 6.68199 14.54968 49.85502 49.87128 49.88741 49.90013 49.92034 49.93560 49.94637 66.82386 66.84330 66.87137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.735327 0.550280 0.472649 0.335987 -0.681080 0.321513 -0.809985 0.533481 0.335407 0.341085 -0.763302 0.454690 -0.677236 0.317345 0.329970 -0.702615 0.430447 0.320508 -0.762403 0.435547 0.326588 0.989733 -0.488797 -0.437209 -0.437277 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.821083 -0.024160 -0.468899 0.027375 -0.029921 0.048340 -0.000268 0.989733 -0.488797 -0.437209 -0.437277 -0.00000 7.52969156e-01 9.58262847e-01 1.34222506e+00 9.67213382e+01 4.68424599e-01 9.39275211e+01 -4.72379567e-01 -1.04172933e+00 8.72731453e+01 -7.8111 -0.0014 -0.0011 -0.0008 10.0401 14.7166 22.2053 25.5201 39.3646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8370 25.1624 39.1261 40.4464 54.2917 65.5599 74.8544 81.7163 110.3687 118.6543 134.8927 162.2454 204.9848 205.4780 220.4022 231.1570 239.3315 239.8407 251.0124 278.8916 307.4761 311.1360 326.8706 331.4437 360.3428 364.5383 375.7780 426.5412 471.0336 481.3061 488.6901 497.6024 511.7075 540.5255 573.9781 585.2233 744.3403 757.8189 789.5797 819.9096 892.7916 913.7839 925.3758 963.2527 1011.6026 1019.7706 1144.8254 1396.4480 1600.3867 1601.6194 1620.2064 1622.6071 1663.5655 1706.9517 1754.9850 2549.5574 2602.0329 2813.3479 3298.6436 3320.6227 3420.2217 3660.5784 3665.8777 3734.7708 3821.4592 3828.2800 3829.9208 3830.7733 3831.7789 5.7657 4.9788 7.0084 7.1722 7.2871 8.0208 6.4979 5.5303 6.2643 6.5977 6.3551 7.3695 1.3370 2.9318 5.6861 2.9148 1.2352 1.5066 3.7981 1.2222 4.9957 3.7583 1.1144 1.0973 1.2570 4.5252 5.5403 1.0825 1.2697 1.1688 2.9471 5.3888 5.2447 1.2349 1.1277 1.0966 8.2150 1.0623 1.0434 1.0683 1.6476 1.2170 6.4016 1.4487 1.0717 8.0853 1.5311 1.0942 1.0805 1.0803 1.0716 1.0733 1.0722 1.0379 1.0488 1.1157 1.1123 1.0309 1.0667 1.0662 1.0646 1.0574 1.0569 1.0650 1.0666 1.0670 1.0672 1.0705 1.0714 0.0007 0.0019 0.0063 0.0069 0.0127 0.0203 0.0215 0.0218 0.0450 0.0547 0.0681 0.1143 0.0331 0.0729 0.1627 0.0918 0.0417 0.0511 0.1410 0.0560 0.2783 0.2144 0.0701 0.0710 0.0962 0.3543 0.4609 0.1160 0.1660 0.1595 0.4147 0.7861 0.8091 0.2126 0.2189 0.2213 2.6816 0.3594 0.3833 0.4231 0.7737 0.5987 3.2298 0.7920 0.6461 4.9540 1.1823 1.2572 1.6305 1.6328 1.6575 1.6649 1.7482 1.7817 1.9032 4.2731 4.4371 4.8072 6.8384 6.9270 7.3375 8.3484 8.3687 8.7527 9.1772 9.2132 9.2235 9.2556 9.2681 6.9497 0.0089 4.4402 3.8690 5.6087 5.0971 3.6400 3.5725 10.6608 6.1082 25.7248 14.5931 88.7758 181.9990 91.2657 53.0502 103.8017 210.9395 115.7014 264.9080 206.8260 16.6910 312.7928 99.1543 65.4631 62.0496 23.0741 142.3012 56.4161 101.3342 85.3666 14.1801 23.7199 146.7425 174.8634 90.9658 28.9297 164.1721 352.7712 194.3008 8.2067 178.9578 557.3310 529.5779 132.6158 776.4212 197.1181 522.0075 196.4202 152.4631 66.7285 147.1894 134.4450 18.7678 138.0208 4088.8539 2547.6484 1245.5029 1319.3663 1260.4885 1003.4598 702.8717 228.5404 328.3692 149.9567 120.1469 199.4063 165.3914 138.2068 -0.04 -0.00 -0.06 -0.03 0.02 -0.03 -0.03 -0.01 -0.07 -0.06 0.12 0.04 0.07 -0.03 0.31 0.23 -0.10 0.35 0.01 -0.02 -0.11 -0.02 -0.01 -0.08 0.05 -0.02 0.21 0.02 -0.03 -0.11 -0.01 0.03 0.03 0.02 0.01 0.13 0.02 0.03 0.35 0.27 0.15 0.49 0.01 0.02 0.16 -0.03 -0.01 -0.07 -0.02 -0.01 -0.06 -0.03 -0.01 -0.07 -0.01 0.01 -0.01 0.00 0.02 0.10 -0.02 -0.06 -0.03 -0.00 -0.01 -0.12 0.00 0.01 -0.10 -0.02 -0.02 -0.13 -0.02 0.01 -0.12 0.05 0.03 -0.06 0.03 0.04 -0.12 -0.00 0.02 -0.03 0.03 0.17 -0.21 0.08 -0.07 0.26 0.24 -0.20 0.30 0.09 0.02 -0.01 0.07 0.03 -0.05 0.05 -0.03 0.18 0.14 0.03 -0.02 0.02 0.03 -0.16 0.05 0.00 -0.01 -0.04 -0.03 -0.24 -0.26 -0.18 -0.38 -0.03 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0711818 1.464E-9 8.653E-6 0.1843132 0.2058872 -859.8652946 -859.8643504 -859.9391366 -2.2920056,1.308944,0.9830617,-4.0360873,8.3788325,8.97335 C01 [X(B1F3H14O7)] -0.1751878 1.7784172 -0.3055155 -1.2330291 -0.1041228 0.0872011 -0.1066233 -1.246953 -0.3496543 0.0737905 -0.3583678 -1.1429192 0.4961438 0.2141647 0.3731426 0.195108 0.6391531 0.4648084 0.365022 0.4807706 1.2877957 0.7147978 -0.5305975 -0.2880259 -0.494856 1.1142088 0.3482927 -0.255971 0.3238135 0.5528516 0.4010616 0.058977 0.0383129 0.0250655 0.3689636 -0.0042222 0.0397665 -0.0471162 0.3550992 -0.8869329 -0.1642421 0.0849578 -0.1668368 -0.7720586 0.0434851 0.0887821 0.0522842 -1.0064226 0.3921313 0.0065957 -0.0234657 0.0425278 0.3057677 0.0474663 -0.0286454 0.0152906 0.4244742 -1.0448424 -0.1076811 -0.053112 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7963,1.8937,-.7303;1.1882,2.2966,.1292;1.4419,1.176,-1.0779;1.4783,3.7447,1.6025;.5156,1.3165,3.3645;1.1728,.8096,3.858;-1.1493,.3741,-.0959;-.0319,1.3599,-.4563;-.0476,.6479,2.9372;-2.0142,.7611,.0833;1.7384,2.8262,1.4558;1.299,2.3036,2.1711;-1.2462,-2.5256,-2.4327;-2.0756,-2.3139,-2.8793;-1.3999,-2.2993,-1.4993;2.2064,-.1095,-1.4816;1.7438,-.4601,-2.2834;1.8836,-.674,-.7611;.7996,-1.0776,-3.597;.0736,-1.5986,-3.1848;1.3063,-1.7162,-4.114;-.8734,-.7878,.715;.4968,-1.1234,.5922;-1.1633,-.5573,2.0943;-1.6505,-1.9123,.2986; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7963,1.8937,-.7303;1.1882,2.2966,.1292;1.4419,1.176,-1.0779;1.4783,3.7447,1.6025;.5156,1.3165,3.3645;1.1728,.8096,3.858;-1.1493,.3741,-.0959;-.0319,1.3599,-.4563;-.0476,.6479,2.9372;-2.0142,.7611,.0833;1.7384,2.8262,1.4558;1.299,2.3036,2.1711;-1.2462,-2.5256,-2.4327;-2.0756,-2.3139,-2.8793;-1.3999,-2.2993,-1.4993;2.2064,-.1095,-1.4816;1.7438,-.4601,-2.2834;1.8836,-.674,-.7611;.7996,-1.0776,-3.597;.0736,-1.5986,-3.1848;1.3063,-1.7162,-4.114;-.8734,-.7878,.715;.4968,-1.1234,.5922;-1.1633,-.5573,2.0943;-1.6505,-1.9123,.2986; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF153 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 787.1651271728 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0238391088 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026890 0.000000 1.026011 1.666444 0.000000 3.055025 2.086134 3.712679 0.000000 4.144793 3.446826 4.540158 3.150871 0.000000 4.729639 4.014459 4.956832 3.714271 0.965610 0.000000 2.548857 3.034820 2.884748 4.598848 3.954068 4.606055 0.000000 1.022646 1.645761 1.610072 3.493738 3.860082 4.513038 1.533059 0.000000 3.964084 3.482810 4.314890 3.701307 0.973023 1.537403 3.238564 3.467361 0.000000 3.137475 3.551808 3.669555 4.838165 4.180367 4.940533 0.964334 2.139987 3.467751 0.000000 2.556627 1.530820 3.038256 0.965801 2.723573 3.187061 4.093859 2.990018 3.182641 4.497940 0.000000 2.973027 2.044997 3.442129 1.559562 1.735613 2.256926 3.854413 3.092738 2.267454 4.209055 0.988889 0.000000 5.157541 5.978545 4.771141 7.938691 7.174538 7.519932 3.725413 4.525310 6.351690 4.209787 7.257514 7.141102 0.000000 5.528929 6.399897 5.272281 8.331997 7.673239 8.105521 3.978746 4.852248 6.834898 4.270308 7.730484 7.629903 0.965409 0.000000 4.795383 5.520156 4.509044 7.378021 6.356097 6.707119 3.029799 4.043443 5.495205 3.499693 6.697260 6.476358 0.972688 1.536566 0.000000 2.562261 3.069226 1.549106 4.989608 5.326982 5.515833 3.662566 2.867052 5.017895 4.584761 4.179205 4.470883 4.320052 5.014756 4.219109 0.000000 2.974912 3.705184 2.054560 5.731586 6.046800 6.297259 3.721679 3.131097 5.629481 4.605972 4.978158 5.261094 3.637124 4.287042 3.725604 0.989882 0.000000 2.788514 3.178094 1.928171 5.027488 4.780596 4.903333 3.277095 2.810440 4.376538 4.238547 4.145777 4.219721 4.002318 4.780228 3.737357 0.970543 1.543591 0.000000 4.128778 5.041881 3.440554 7.123925 7.367208 7.699288 4.261897 4.061691 6.811100 4.984294 6.453910 6.704779 2.763665 3.210958 3.275818 2.718704 1.731568 3.062734 0.000000 4.329363 5.234267 3.743033 7.310472 7.182449 7.523975 3.863772 4.026072 6.522326 4.539562 6.624743 6.739133 1.779553 2.285538 2.345869 3.109267 2.213232 3.163163 0.984144 0.000000 4.973988 5.841268 4.195358 7.907527 8.108670 8.363659 5.152104 4.963051 7.559158 5.897405 7.200237 7.460694 3.161807 3.649449 3.807883 3.212686 2.262786 3.558282 0.965234 1.548117 0.000000 3.473739 3.755868 3.525889 5.182804 3.657478 4.076438 1.443527 2.587032 2.771492 2.024717 4.520140 4.049243 3.614895 4.085711 2.732250 3.843211 3.993449 3.129372 4.634329 4.094297 5.378889 0.000000 3.307760 3.519748 2.994963 5.067797 3.693127 3.854766 2.329366 2.746959 2.988803 3.180535 4.229330 3.857611 3.762269 4.481684 3.058549 2.872484 3.203737 1.989093 4.200417 3.830281 4.811952 1.416108 0.000000 4.222037 4.187590 4.455873 5.072187 2.818355 3.230579 2.380123 3.385485 1.846008 2.550794 4.502895 3.775395 4.937175 5.353002 4.000624 4.933823 5.255982 4.177423 6.042831 5.521249 6.781260 1.428181 2.309350 0.000000 4.640114 5.079505 4.582098 6.594787 4.951482 5.296220 2.373727 3.727893 4.010779 2.706543 5.939527 5.475408 2.828371 3.231185 1.856063 4.614633 4.505192 3.891828 4.677157 3.899373 5.315256 1.428939 2.306464 2.301788 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7084,1.8711,.9823;1.6929,1.9058,.6924;.1225,2.1196,.1776;3.7549,2.0965,.945;3.6049,-.7252,-.4492;3.8154,-.792,-1.3892;.0189,-.5722,1.2097;.4833,.8876,1.1493;2.7846,-1.2367,-.3388;.2432,-1.0553,2.0136;3.1504,1.8741,.2253;3.3488,.9352,-.0135;-3.5397,-.9386,.1701;-3.9112,-1.1664,1.0315;-2.6877,-1.4064,.1335;-.8164,2.1841,-1.0528;-1.7363,2.0985,-.6974;-.6189,1.3007,-1.4027;-3.2989,1.8087,-.0098;-3.3893,.8305,.0498;-3.9975,2.0902,-.6134;.0426,-1.4022,.0289;-.0239,-.576,-1.1193;1.2313,-2.1903,-.046;-1.0673,-2.3018,.0001; 0.8190382 0.4989109 0.3522818 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.48D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071181764173 -860.071181764 1 8.572800728782e+02 -3.614544462875e+03 1.110040551124e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT70.200S Tue Apr 25 15:47:48 2023 -24.64757 -24.64617 -24.64600 -19.17337 -19.13616 -19.13377 -19.13154 -19.12993 -19.12637 -19.12548 -6.85869 -1.20085 -1.15785 -1.15637 -1.07909 -1.02901 -1.02517 -1.01854 -1.01518 -1.01162 -1.00495 -0.58083 -0.57601 -0.56639 -0.54867 -0.54338 -0.53856 -0.53838 -0.53302 -0.52109 -0.50459 -0.49848 -0.44681 -0.43345 -0.42889 -0.42251 -0.41848 -0.41586 -0.40501 -0.39871 -0.38948 -0.38470 -0.38133 -0.37237 -0.36497 -0.34039 -0.33209 -0.33108 -0.33016 -0.32652 -0.32424 -0.00590 0.01555 0.02707 0.03132 0.06110 0.06546 0.07499 0.09859 0.10509 0.11006 0.11818 0.12486 0.13659 0.13946 0.14747 0.14922 0.15962 0.16219 0.16468 0.17221 0.17486 0.18168 0.18569 0.18919 0.19751 0.20419 0.21706 0.22299 0.22627 0.23065 0.24342 0.24718 0.24948 0.26057 0.26500 0.26789 0.27517 0.27755 0.28033 0.28395 0.29858 0.30164 0.30644 0.30985 0.31389 0.32480 0.32827 0.34252 0.35273 0.35809 0.36037 0.37357 0.37980 0.38409 0.39870 0.42163 0.43408 0.47016 0.47782 0.50086 0.50554 0.51312 0.51808 0.52262 0.52767 0.53177 0.53934 0.55749 0.57227 0.57890 0.58751 0.59987 0.62511 0.62951 0.63829 0.65267 0.67120 0.67812 0.69433 0.76625 0.93447 0.94096 0.95251 0.95888 0.96355 0.97010 0.98344 0.99178 0.99488 1.01105 1.01469 1.02050 1.03224 1.04920 1.06288 1.07177 1.09126 1.09797 1.10707 1.12144 1.12624 1.14458 1.17852 1.20745 1.23145 1.24306 1.25221 1.26002 1.27624 1.29730 1.30033 1.31168 1.32427 1.34197 1.34475 1.35544 1.35798 1.36537 1.36889 1.37823 1.38173 1.39910 1.40959 1.41515 1.42790 1.44476 1.45564 1.45918 1.47890 1.49072 1.51969 1.52891 1.54790 1.56971 1.57963 1.59490 1.60977 1.63222 1.64075 1.66880 1.70104 1.70895 1.72411 1.73699 1.75595 1.76413 1.78543 1.86501 1.88759 1.91920 2.00738 2.01385 2.02212 2.03472 2.04798 2.07239 2.11807 2.14106 2.14912 2.20833 2.24493 2.27296 2.28313 2.29670 2.32895 2.33997 2.37437 2.38701 2.43921 2.47271 2.55312 2.56324 2.59380 2.61068 2.62501 2.69440 2.70846 2.71373 2.74140 2.75626 2.77058 2.78711 2.84541 2.89073 3.09358 3.09739 3.09971 3.10915 3.10959 3.12063 3.12738 3.15266 3.15605 3.16397 3.17029 3.19501 3.21913 3.26185 3.28883 3.29717 3.31657 3.31888 3.33328 3.33882 3.47979 3.52677 3.66818 3.68304 3.69566 3.71727 3.72341 3.77873 3.79971 3.81107 3.82036 3.84159 3.84955 3.85773 3.86982 3.88475 3.90042 3.90156 3.90927 3.91664 3.92377 3.93287 3.94765 3.96355 4.09289 4.21085 4.23697 4.36006 4.64237 4.66439 4.96235 4.98305 4.98678 4.99725 5.00005 5.07503 5.13542 5.29325 5.37908 5.38914 5.39313 5.41546 5.41941 5.55018 5.63628 5.63943 5.64850 5.65916 5.66581 5.71517 5.75744 6.31390 6.32509 6.39231 6.41880 6.43327 6.44482 6.47945 6.62371 6.68199 14.54968 49.85502 49.87128 49.88741 49.90013 49.92034 49.93560 49.94637 66.82386 66.84330 66.87137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.735327 0.550280 0.472649 0.335987 -0.681080 0.321513 -0.809985 0.533481 0.335407 0.341085 -0.763302 0.454690 -0.677237 0.317345 0.329970 -0.702615 0.430447 0.320508 -0.762403 0.435547 0.326588 0.989733 -0.488797 -0.437209 -0.437277 0.00000 1.9139 2.4357 3.4116 4.6081 -50.0245 -83.2669 -60.0657 3.6606 -0.7016 -2.1769 14.4278 -18.8145 4.3867 3.6606 -0.7016 -2.1769 -12.8620 3.3390 10.8398 2.0717 33.7062 2.7917 14.5577 -16.9999 13.9945 40.7725 -1739.0130 -1263.6717 -229.8888 27.5480 -36.9296 12.3506 19.1732 -17.9903 -8.6934 -495.3599 -283.2752 -236.0554 -10.0991 37.7039 9.8974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF153 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0711818 RMSD=1.664e-09 Dipole=-0.1751883,1.7784174,-0.3055156 Quadrupole=-2.292007,1.3089449,0.9830622,-4.0360876,8.3788331,8.973348 PG=C01 [X(B1F3H14O7)] 0 0.7963127792 1.8936524682 -0.730265149 0 1.1881799132 2.2965681073 0.1291548995 0 1.4419413982 1.1760096304 -1.0779027437 0 1.4782791573 3.7447197645 1.6024685928 0 0.5156268489 1.31646623 3.3645343595 0 1.1728498327 0.8095998994 3.8580387734 0 -1.1492932582 0.3741490104 -0.0959179591 0 -0.0318597286 1.3599243317 -0.4562779058 0 -0.0475842681 0.6479459034 2.9371611955 0 -2.0142376887 0.76107072 0.0832558805 0 1.738433629 2.8262486824 1.4558308224 0 1.2989741502 2.3036435529 2.1711360263 0 -1.2462266806 -2.5256080282 -2.4327345223 0 -2.0755580883 -2.3138663991 -2.8792655445 0 -1.3998945179 -2.2993129877 -1.4993007936 0 2.2063642095 -0.1094583687 -1.4815857247 0 1.7437681802 -0.4601056609 -2.2834077044 0 1.8835780184 -0.6739749825 -0.7611111809 0 0.7996336078 -1.0776106133 -3.5970384877 0 0.0735703525 -1.5986356832 -3.1848428404 0 1.3062545974 -1.7161699724 -4.1140048501 0 -0.8734220664 -0.7877633232 0.7150234339 0 0.4968391591 -1.1234113673 0.5922006279 0 -1.1633229512 -0.557265918 2.0943458025 0 -1.6505458697 -1.912268903 0.298570365 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7963,1.8937,-.7303;1.1882,2.2966,.1292;1.4419,1.176,-1.0779;1.4783,3.7447,1.6025;.5156,1.3165,3.3645;1.1728,.8096,3.858;-1.1493,.3741,-.0959;-.0319,1.3599,-.4563;-.0476,.6479,2.9372;-2.0142,.7611,.0833;1.7384,2.8262,1.4558;1.299,2.3036,2.1711;-1.2462,-2.5256,-2.4327;-2.0756,-2.3139,-2.8793;-1.3999,-2.2993,-1.4993;2.2064,-.1095,-1.4816;1.7438,-.4601,-2.2834;1.8836,-.674,-.7611;.7996,-1.0776,-3.597;.0736,-1.5986,-3.1848;1.3063,-1.7162,-4.114;-.8734,-.7878,.715;.4968,-1.1234,.5922;-1.1633,-.5573,2.0943;-1.6505,-1.9123,.2986; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF153 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 787.1651271728 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0238391088 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026890 0.000000 1.026011 1.666444 0.000000 3.055025 2.086134 3.712679 0.000000 4.144793 3.446826 4.540158 3.150871 0.000000 4.729639 4.014459 4.956832 3.714271 0.965610 0.000000 2.548857 3.034820 2.884748 4.598848 3.954068 4.606055 0.000000 1.022646 1.645761 1.610072 3.493738 3.860082 4.513038 1.533059 0.000000 3.964084 3.482810 4.314890 3.701307 0.973023 1.537403 3.238564 3.467361 0.000000 3.137475 3.551808 3.669555 4.838165 4.180367 4.940533 0.964334 2.139987 3.467751 0.000000 2.556627 1.530820 3.038256 0.965801 2.723573 3.187061 4.093859 2.990018 3.182641 4.497940 0.000000 2.973027 2.044997 3.442129 1.559562 1.735613 2.256926 3.854413 3.092738 2.267454 4.209055 0.988889 0.000000 5.157541 5.978545 4.771141 7.938691 7.174538 7.519932 3.725413 4.525310 6.351690 4.209787 7.257514 7.141102 0.000000 5.528929 6.399897 5.272281 8.331997 7.673239 8.105521 3.978746 4.852248 6.834898 4.270308 7.730484 7.629903 0.965409 0.000000 4.795383 5.520156 4.509044 7.378021 6.356097 6.707119 3.029799 4.043443 5.495205 3.499693 6.697260 6.476358 0.972688 1.536566 0.000000 2.562261 3.069226 1.549106 4.989608 5.326982 5.515833 3.662566 2.867052 5.017895 4.584761 4.179205 4.470883 4.320052 5.014756 4.219109 0.000000 2.974912 3.705184 2.054560 5.731586 6.046800 6.297259 3.721679 3.131097 5.629481 4.605972 4.978158 5.261094 3.637124 4.287042 3.725604 0.989882 0.000000 2.788514 3.178094 1.928171 5.027488 4.780596 4.903333 3.277095 2.810440 4.376538 4.238547 4.145777 4.219721 4.002318 4.780228 3.737357 0.970543 1.543591 0.000000 4.128778 5.041881 3.440554 7.123925 7.367208 7.699288 4.261897 4.061691 6.811100 4.984294 6.453910 6.704779 2.763665 3.210958 3.275818 2.718704 1.731568 3.062734 0.000000 4.329363 5.234267 3.743033 7.310472 7.182449 7.523975 3.863772 4.026072 6.522326 4.539562 6.624743 6.739133 1.779553 2.285538 2.345869 3.109267 2.213232 3.163163 0.984144 0.000000 4.973988 5.841268 4.195358 7.907527 8.108670 8.363659 5.152104 4.963051 7.559158 5.897405 7.200237 7.460694 3.161807 3.649449 3.807883 3.212686 2.262786 3.558282 0.965234 1.548117 0.000000 3.473739 3.755868 3.525889 5.182804 3.657478 4.076438 1.443527 2.587032 2.771492 2.024717 4.520140 4.049243 3.614895 4.085711 2.732250 3.843211 3.993449 3.129372 4.634329 4.094297 5.378889 0.000000 3.307760 3.519748 2.994963 5.067797 3.693127 3.854766 2.329366 2.746959 2.988803 3.180535 4.229330 3.857611 3.762269 4.481684 3.058549 2.872484 3.203737 1.989093 4.200417 3.830281 4.811952 1.416108 0.000000 4.222037 4.187590 4.455873 5.072187 2.818355 3.230579 2.380123 3.385485 1.846008 2.550794 4.502895 3.775395 4.937175 5.353002 4.000624 4.933823 5.255982 4.177423 6.042831 5.521249 6.781260 1.428181 2.309350 0.000000 4.640114 5.079505 4.582098 6.594787 4.951482 5.296220 2.373727 3.727893 4.010779 2.706543 5.939527 5.475408 2.828371 3.231185 1.856063 4.614633 4.505192 3.891828 4.677157 3.899373 5.315256 1.428939 2.306464 2.301788 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7084,1.8711,.9823;1.6929,1.9058,.6924;.1225,2.1196,.1776;3.7549,2.0965,.945;3.6049,-.7252,-.4492;3.8154,-.792,-1.3892;.0189,-.5722,1.2097;.4833,.8876,1.1493;2.7846,-1.2367,-.3388;.2432,-1.0553,2.0136;3.1504,1.8741,.2253;3.3488,.9352,-.0135;-3.5397,-.9386,.1701;-3.9112,-1.1664,1.0315;-2.6877,-1.4064,.1335;-.8164,2.1841,-1.0528;-1.7363,2.0985,-.6974;-.6189,1.3007,-1.4027;-3.2989,1.8087,-.0098;-3.3893,.8305,.0498;-3.9975,2.0902,-.6134;.0426,-1.4022,.0289;-.0239,-.576,-1.1193;1.2313,-2.1903,-.046;-1.0673,-2.3018,.0001; 0.8190382 0.4989109 0.3522818 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.48D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071181764173 -860.071181764 1 8.572800728782e+02 -3.614544462875e+03 1.110040551124e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8099 158.75 0.0488 0.000 50 52 0.66848 -859.784172392 2 Singlet-A 7.8862 157.22 0.0513 0.000 48 52 -0.12558 49 52 0.10833 51 52 0.61960 51 53 -0.21802 51 54 0.13115 3 Singlet-A 7.9650 155.66 0.0486 0.000 48 52 -0.36780 48 53 0.17214 49 52 0.48256 49 53 -0.15159 50 52 -0.10817 50 53 0.14688 51 52 -0.15855 4 Singlet-A 8.0062 154.86 0.0557 0.000 47 52 0.62467 47 53 0.29921 5 Singlet-A 8.0725 153.59 0.0286 0.000 48 52 0.52273 49 52 0.42721 49 54 0.10507 6 Singlet-A 8.3172 149.07 0.0644 0.000 46 52 0.64230 46 53 0.16138 48 53 -0.12638 49 53 -0.11883 7 Singlet-A 8.5877 144.37 0.0125 0.000 51 52 0.26901 51 53 0.59765 51 54 -0.18099 51 57 -0.11793 8 Singlet-A 8.6316 143.64 0.0164 0.000 48 52 0.12106 49 52 -0.10155 50 53 0.67006 9 Singlet-A 8.7206 142.17 0.0065 0.000 48 52 -0.16693 48 53 -0.39645 49 52 0.14611 49 53 0.49528 50 52 -0.10920 10 Singlet-A 8.7476 141.73 0.0252 0.000 47 52 -0.30556 47 53 0.60355 47 57 0.10685 11 Singlet-A 8.7904 141.04 0.0052 0.000 48 54 -0.12383 49 54 0.13487 50 52 0.10916 50 54 0.57602 50 55 -0.28114 12 Singlet-A 8.8039 140.83 0.0066 0.000 46 52 0.19334 48 53 0.50202 49 53 0.42090 13 Singlet-A 8.8895 139.47 0.0334 0.000 45 52 0.66829 14 Singlet-A 8.9043 139.24 0.0262 0.000 48 53 0.11381 51 53 0.23932 51 54 0.61026 51 56 -0.12857 15 Singlet-A 8.9679 138.25 0.0087 0.000 46 53 -0.11288 48 55 -0.12327 49 55 0.15856 50 54 0.31283 50 55 0.56098 16 Singlet-A 8.9838 138.01 0.0064 0.000 45 52 -0.12031 46 52 -0.10963 46 53 0.42022 46 56 0.12305 48 52 0.12326 48 54 -0.24706 49 52 0.11770 49 54 -0.38396 50 54 0.10374 50 55 0.10728 17 Singlet-A 9.0495 137.01 0.0088 0.000 44 52 -0.11427 46 53 0.22953 48 54 -0.34794 49 54 0.48564 50 54 -0.16685 18 Singlet-A 9.0732 136.65 0.0125 0.000 44 52 0.10501 46 52 -0.13976 46 53 0.37651 46 54 0.11783 48 54 0.47233 49 54 0.18246 19 Singlet-A 9.1062 136.15 0.0103 0.000 44 52 0.65656 48 54 -0.12666 20 Singlet-A 9.1353 135.72 0.0032 0.000 48 54 -0.11153 51 55 0.67384 PT3104.300S Tue Apr 25 15:54:18 2023 -24.64757 -24.64617 -24.64600 -19.17337 -19.13616 -19.13377 -19.13154 -19.12993 -19.12637 -19.12548 -6.85869 -1.20085 -1.15785 -1.15637 -1.07909 -1.02901 -1.02517 -1.01854 -1.01518 -1.01162 -1.00495 -0.58083 -0.57601 -0.56639 -0.54867 -0.54338 -0.53856 -0.53838 -0.53302 -0.52109 -0.50459 -0.49848 -0.44681 -0.43345 -0.42889 -0.42251 -0.41848 -0.41586 -0.40501 -0.39871 -0.38948 -0.38470 -0.38133 -0.37237 -0.36497 -0.34039 -0.33209 -0.33108 -0.33016 -0.32652 -0.32424 -0.00590 0.01555 0.02707 0.03132 0.06110 0.06546 0.07499 0.09859 0.10509 0.11006 0.11818 0.12486 0.13659 0.13946 0.14747 0.14922 0.15962 0.16219 0.16468 0.17221 0.17486 0.18168 0.18569 0.18919 0.19751 0.20419 0.21706 0.22299 0.22627 0.23065 0.24342 0.24718 0.24948 0.26057 0.26500 0.26789 0.27517 0.27755 0.28033 0.28395 0.29858 0.30164 0.30644 0.30985 0.31389 0.32480 0.32827 0.34252 0.35273 0.35809 0.36037 0.37357 0.37980 0.38409 0.39870 0.42163 0.43408 0.47016 0.47782 0.50086 0.50554 0.51312 0.51808 0.52262 0.52767 0.53177 0.53934 0.55749 0.57227 0.57890 0.58751 0.59987 0.62511 0.62951 0.63829 0.65267 0.67120 0.67812 0.69433 0.76625 0.93447 0.94096 0.95251 0.95888 0.96355 0.97010 0.98344 0.99178 0.99488 1.01105 1.01469 1.02050 1.03224 1.04920 1.06288 1.07177 1.09126 1.09797 1.10707 1.12144 1.12624 1.14458 1.17852 1.20745 1.23145 1.24306 1.25221 1.26002 1.27624 1.29730 1.30033 1.31168 1.32427 1.34197 1.34475 1.35544 1.35798 1.36537 1.36889 1.37823 1.38173 1.39910 1.40959 1.41515 1.42790 1.44476 1.45564 1.45918 1.47890 1.49072 1.51969 1.52891 1.54790 1.56971 1.57963 1.59490 1.60977 1.63222 1.64075 1.66880 1.70104 1.70895 1.72411 1.73699 1.75595 1.76413 1.78543 1.86501 1.88759 1.91920 2.00738 2.01385 2.02212 2.03472 2.04798 2.07239 2.11807 2.14106 2.14912 2.20833 2.24493 2.27296 2.28313 2.29670 2.32895 2.33997 2.37437 2.38701 2.43921 2.47271 2.55312 2.56324 2.59380 2.61068 2.62501 2.69440 2.70846 2.71373 2.74140 2.75626 2.77058 2.78711 2.84541 2.89073 3.09358 3.09739 3.09971 3.10915 3.10959 3.12063 3.12738 3.15266 3.15605 3.16397 3.17029 3.19501 3.21913 3.26185 3.28883 3.29717 3.31657 3.31888 3.33328 3.33882 3.47979 3.52677 3.66818 3.68304 3.69566 3.71727 3.72341 3.77873 3.79971 3.81107 3.82036 3.84159 3.84955 3.85773 3.86982 3.88475 3.90042 3.90156 3.90927 3.91664 3.92377 3.93287 3.94765 3.96355 4.09289 4.21085 4.23697 4.36006 4.64237 4.66439 4.96235 4.98305 4.98678 4.99725 5.00005 5.07503 5.13542 5.29325 5.37908 5.38914 5.39313 5.41546 5.41941 5.55018 5.63628 5.63943 5.64850 5.65916 5.66581 5.71517 5.75744 6.31390 6.32509 6.39231 6.41880 6.43327 6.44482 6.47945 6.62371 6.68199 14.54968 49.85502 49.87128 49.88741 49.90013 49.92034 49.93560 49.94637 66.82386 66.84330 66.87137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.735327 0.550280 0.472649 0.335987 -0.681080 0.321513 -0.809985 0.533481 0.335407 0.341085 -0.763302 0.454690 -0.677237 0.317345 0.329970 -0.702615 0.430447 0.320508 -0.762403 0.435547 0.326588 0.989733 -0.488797 -0.437209 -0.437277 0.00000 1.9139 2.4357 3.4116 4.6081 -50.0245 -83.2669 -60.0657 3.6606 -0.7016 -2.1769 14.4278 -18.8145 4.3867 3.6606 -0.7016 -2.1769 -12.8620 3.3390 10.8398 2.0717 33.7062 2.7917 14.5577 -16.9999 13.9945 40.7725 -1739.0130 -1263.6717 -229.8888 27.5480 -36.9296 12.3506 19.1732 -17.9903 -8.6934 -495.3599 -283.2752 -236.0554 -10.0991 37.7039 9.8974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF153 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0711818 RMSD=1.664e-09 PG=C01 [X(B1F3H14O7)] 0 0.7963127792 1.8936524682 -0.730265149 0 1.1881799132 2.2965681073 0.1291548995 0 1.4419413982 1.1760096304 -1.0779027437 0 1.4782791573 3.7447197645 1.6024685928 0 0.5156268489 1.31646623 3.3645343595 0 1.1728498327 0.8095998994 3.8580387734 0 -1.1492932582 0.3741490104 -0.0959179591 0 -0.0318597286 1.3599243317 -0.4562779058 0 -0.0475842681 0.6479459034 2.9371611955 0 -2.0142376887 0.76107072 0.0832558805 0 1.738433629 2.8262486824 1.4558308224 0 1.2989741502 2.3036435529 2.1711360263 0 -1.2462266806 -2.5256080282 -2.4327345223 0 -2.0755580883 -2.3138663991 -2.8792655445 0 -1.3998945179 -2.2993129877 -1.4993007936 0 2.2063642095 -0.1094583687 -1.4815857247 0 1.7437681802 -0.4601056609 -2.2834077044 0 1.8835780184 -0.6739749825 -0.7611111809 0 0.7996336078 -1.0776106133 -3.5970384877 0 0.0735703525 -1.5986356832 -3.1848428404 0 1.3062545974 -1.7161699724 -4.1140048501 0 -0.8734220664 -0.7877633232 0.7150234339 0 0.4968391591 -1.1234113673 0.5922006279 0 -1.1633229512 -0.557265918 2.0943458025 0 -1.6505458697 -1.912268903 0.298570365 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7963,1.8937,-.7303;1.1882,2.2966,.1292;1.4419,1.176,-1.0779;1.4783,3.7447,1.6025;.5156,1.3165,3.3645;1.1728,.8096,3.858;-1.1493,.3741,-.0959;-.0319,1.3599,-.4563;-.0476,.6479,2.9372;-2.0142,.7611,.0833;1.7384,2.8262,1.4558;1.299,2.3036,2.1711;-1.2462,-2.5256,-2.4327;-2.0756,-2.3139,-2.8793;-1.3999,-2.2993,-1.4993;2.2064,-.1095,-1.4816;1.7438,-.4601,-2.2834;1.8836,-.674,-.7611;.7996,-1.0776,-3.597;.0736,-1.5986,-3.1848;1.3063,-1.7162,-4.114;-.8734,-.7878,.715;.4968,-1.1234,.5922;-1.1633,-.5573,2.0943;-1.6505,-1.9123,.2986; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF153 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 787.1651271728 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0238391088 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026890 0.000000 1.026011 1.666444 0.000000 3.055025 2.086134 3.712679 0.000000 4.144793 3.446826 4.540158 3.150871 0.000000 4.729639 4.014459 4.956832 3.714271 0.965610 0.000000 2.548857 3.034820 2.884748 4.598848 3.954068 4.606055 0.000000 1.022646 1.645761 1.610072 3.493738 3.860082 4.513038 1.533059 0.000000 3.964084 3.482810 4.314890 3.701307 0.973023 1.537403 3.238564 3.467361 0.000000 3.137475 3.551808 3.669555 4.838165 4.180367 4.940533 0.964334 2.139987 3.467751 0.000000 2.556627 1.530820 3.038256 0.965801 2.723573 3.187061 4.093859 2.990018 3.182641 4.497940 0.000000 2.973027 2.044997 3.442129 1.559562 1.735613 2.256926 3.854413 3.092738 2.267454 4.209055 0.988889 0.000000 5.157541 5.978545 4.771141 7.938691 7.174538 7.519932 3.725413 4.525310 6.351690 4.209787 7.257514 7.141102 0.000000 5.528929 6.399897 5.272281 8.331997 7.673239 8.105521 3.978746 4.852248 6.834898 4.270308 7.730484 7.629903 0.965409 0.000000 4.795383 5.520156 4.509044 7.378021 6.356097 6.707119 3.029799 4.043443 5.495205 3.499693 6.697260 6.476358 0.972688 1.536566 0.000000 2.562261 3.069226 1.549106 4.989608 5.326982 5.515833 3.662566 2.867052 5.017895 4.584761 4.179205 4.470883 4.320052 5.014756 4.219109 0.000000 2.974912 3.705184 2.054560 5.731586 6.046800 6.297259 3.721679 3.131097 5.629481 4.605972 4.978158 5.261094 3.637124 4.287042 3.725604 0.989882 0.000000 2.788514 3.178094 1.928171 5.027488 4.780596 4.903333 3.277095 2.810440 4.376538 4.238547 4.145777 4.219721 4.002318 4.780228 3.737357 0.970543 1.543591 0.000000 4.128778 5.041881 3.440554 7.123925 7.367208 7.699288 4.261897 4.061691 6.811100 4.984294 6.453910 6.704779 2.763665 3.210958 3.275818 2.718704 1.731568 3.062734 0.000000 4.329363 5.234267 3.743033 7.310472 7.182449 7.523975 3.863772 4.026072 6.522326 4.539562 6.624743 6.739133 1.779553 2.285538 2.345869 3.109267 2.213232 3.163163 0.984144 0.000000 4.973988 5.841268 4.195358 7.907527 8.108670 8.363659 5.152104 4.963051 7.559158 5.897405 7.200237 7.460694 3.161807 3.649449 3.807883 3.212686 2.262786 3.558282 0.965234 1.548117 0.000000 3.473739 3.755868 3.525889 5.182804 3.657478 4.076438 1.443527 2.587032 2.771492 2.024717 4.520140 4.049243 3.614895 4.085711 2.732250 3.843211 3.993449 3.129372 4.634329 4.094297 5.378889 0.000000 3.307760 3.519748 2.994963 5.067797 3.693127 3.854766 2.329366 2.746959 2.988803 3.180535 4.229330 3.857611 3.762269 4.481684 3.058549 2.872484 3.203737 1.989093 4.200417 3.830281 4.811952 1.416108 0.000000 4.222037 4.187590 4.455873 5.072187 2.818355 3.230579 2.380123 3.385485 1.846008 2.550794 4.502895 3.775395 4.937175 5.353002 4.000624 4.933823 5.255982 4.177423 6.042831 5.521249 6.781260 1.428181 2.309350 0.000000 4.640114 5.079505 4.582098 6.594787 4.951482 5.296220 2.373727 3.727893 4.010779 2.706543 5.939527 5.475408 2.828371 3.231185 1.856063 4.614633 4.505192 3.891828 4.677157 3.899373 5.315256 1.428939 2.306464 2.301788 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7084,1.8711,.9823;1.6929,1.9058,.6924;.1225,2.1196,.1776;3.7549,2.0965,.945;3.6049,-.7252,-.4492;3.8154,-.792,-1.3892;.0189,-.5722,1.2097;.4833,.8876,1.1493;2.7846,-1.2367,-.3388;.2432,-1.0553,2.0136;3.1504,1.8741,.2253;3.3488,.9352,-.0135;-3.5397,-.9386,.1701;-3.9112,-1.1664,1.0315;-2.6877,-1.4064,.1335;-.8164,2.1841,-1.0528;-1.7363,2.0985,-.6974;-.6189,1.3007,-1.4027;-3.2989,1.8087,-.0098;-3.3893,.8305,.0498;-3.9975,2.0902,-.6134;.0426,-1.4022,.0289;-.0239,-.576,-1.1193;1.2313,-2.1903,-.046;-1.0673,-2.3018,.0001; 0.8190382 0.4989109 0.3522818 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 5.09D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076584543642 -860.111431255340 -0.034846711698 -860.111588990038 -0.000157734698 -860.111741277220 -0.000152287182 -860.111749427176 -0.000008149956 -860.111750302731 -0.000000875554 -860.111750319401 -0.000000016671 -860.111750327080 -0.000000007679 -860.111750327100 -0.000000000020 -860.111750327 9 8.571621014218e+02 -3.614788995628e+03 1.110362486771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1343.500S Tue Apr 25 15:57:07 2023 -24.64579 -24.64426 -24.64414 -19.17277 -19.13592 -19.13348 -19.13127 -19.12969 -19.12525 -19.12457 -6.84855 -1.19719 -1.15486 -1.15353 -1.07794 -1.02795 -1.02406 -1.01733 -1.01383 -1.00933 -1.00377 -0.57754 -0.57470 -0.56507 -0.54662 -0.54224 -0.53728 -0.53697 -0.53191 -0.51877 -0.50178 -0.49558 -0.44597 -0.43282 -0.42874 -0.42135 -0.41825 -0.41484 -0.40480 -0.39829 -0.38901 -0.38422 -0.38116 -0.37164 -0.36387 -0.34058 -0.33230 -0.33123 -0.33027 -0.32617 -0.32442 -0.00640 0.01487 0.02649 0.03013 0.05934 0.06357 0.07241 0.09647 0.10304 0.10804 0.11501 0.12326 0.13429 0.13667 0.14471 0.14636 0.15718 0.15872 0.16240 0.16917 0.17220 0.17725 0.18288 0.18433 0.19161 0.20059 0.21227 0.21652 0.22061 0.22628 0.23795 0.24126 0.24576 0.24986 0.25380 0.26350 0.26590 0.26984 0.27076 0.27865 0.28889 0.29284 0.29367 0.30206 0.30459 0.31130 0.32156 0.32908 0.34136 0.34505 0.34794 0.36477 0.37032 0.37820 0.39264 0.39478 0.40939 0.42834 0.43335 0.45164 0.47371 0.48451 0.48625 0.48896 0.49811 0.50254 0.50618 0.50848 0.51741 0.52857 0.54001 0.54799 0.55474 0.56701 0.57522 0.58355 0.59431 0.60610 0.61022 0.61910 0.62186 0.63211 0.64231 0.65973 0.66628 0.67084 0.68496 0.69069 0.70060 0.70857 0.72675 0.74109 0.74952 0.76289 0.78663 0.79198 0.80291 0.81093 0.82637 0.82782 0.83643 0.84652 0.85096 0.85845 0.86582 0.89427 0.90507 0.91448 0.91688 0.93819 0.94581 0.95255 0.95630 0.96294 0.96895 0.97278 0.97535 0.99046 1.00862 1.01668 1.02703 1.03038 1.04027 1.04458 1.04846 1.05257 1.05920 1.07717 1.09510 1.09983 1.10284 1.11766 1.12361 1.13249 1.13601 1.14659 1.15203 1.15819 1.16880 1.17766 1.18315 1.19043 1.19871 1.20623 1.21847 1.22918 1.23278 1.24959 1.25457 1.25629 1.28077 1.28842 1.29627 1.30993 1.31176 1.31617 1.32731 1.33213 1.34340 1.34954 1.36203 1.37643 1.38918 1.40123 1.41439 1.41548 1.43323 1.44500 1.45053 1.47431 1.47810 1.48789 1.50415 1.50926 1.52080 1.53982 1.54935 1.55892 1.56853 1.57548 1.58506 1.59235 1.60099 1.61312 1.62158 1.64635 1.67211 1.68569 1.69007 1.69767 1.71668 1.74088 1.74156 1.75060 1.77342 1.78046 1.80070 1.80716 1.82656 1.86619 1.89341 1.91258 1.92991 1.93854 1.95082 1.97713 1.99641 2.03348 2.06524 2.09657 2.16367 2.17779 2.20532 2.21117 2.24461 2.26320 2.27848 2.28598 2.30342 2.31989 2.35675 2.41171 2.49466 2.60421 2.62521 2.66195 2.69384 2.71642 2.72138 2.73565 2.75261 2.76022 2.77460 2.78459 2.80729 2.82651 2.84389 2.85407 2.86466 2.90152 2.92788 2.97986 3.01179 3.02906 3.12556 3.13623 3.14560 3.15691 3.18600 3.19073 3.19619 3.22244 3.23773 3.27012 3.28700 3.31448 3.31909 3.33961 3.35234 3.36143 3.37480 3.38005 3.39626 3.41420 3.42013 3.43214 3.45163 3.45781 3.46907 3.47364 3.49336 3.51346 3.52697 3.53557 3.56603 3.57252 3.59208 3.61499 3.65724 3.71497 3.73385 3.75199 3.78143 3.78402 3.87994 3.88844 3.92484 4.00854 4.01239 4.02045 4.02736 4.06905 4.08093 4.11986 4.13560 4.14691 4.18357 4.20708 4.22534 4.23243 4.23425 4.26283 4.28346 4.28440 4.29648 4.30551 4.32058 4.36156 4.37814 4.61368 4.62140 4.62547 4.63224 4.64671 4.66724 4.67580 4.68639 4.71487 4.71785 4.72701 4.73981 4.75131 4.75350 4.78063 4.81364 4.83072 4.83744 4.84954 4.85174 4.89289 4.89809 4.90744 4.93194 4.95050 4.95719 5.00863 5.01805 5.04807 5.06439 5.07444 5.08000 5.08812 5.09209 5.09859 5.11592 5.12035 5.14441 5.15120 5.15630 5.17470 5.17710 5.18068 5.19955 5.26206 5.26903 5.28123 5.28835 5.29585 5.30548 5.31195 5.32767 5.34095 5.37871 5.38685 5.39289 5.40920 5.43983 5.44681 5.44842 5.45780 5.46053 5.47941 5.49350 5.52166 5.54737 5.55716 5.56642 5.57993 5.58838 5.59081 5.59496 5.60426 5.60970 5.63395 5.64370 5.67266 5.68073 5.69694 5.74776 5.75939 5.77723 5.79314 5.82172 5.85450 5.88128 5.92064 5.96130 5.96459 6.07631 6.40095 6.47981 6.48626 6.52570 6.55523 6.62561 6.65269 6.65676 6.66081 6.66934 6.69763 6.71388 6.72342 6.74267 6.77947 6.78896 6.83189 6.85680 6.86699 6.91175 6.93647 6.94321 6.95545 6.98013 6.99008 6.99378 6.99697 7.03625 7.03925 7.06429 7.08337 7.09047 7.11030 7.13414 7.15440 7.23056 7.33185 7.36926 7.40010 7.43755 7.45523 7.66087 8.05501 8.08107 14.37637 14.38078 14.38809 14.39121 14.39423 14.39817 14.40155 14.40495 14.41464 14.42098 14.42139 14.42418 14.43289 14.43519 14.44062 14.44764 14.45828 14.47602 14.48737 14.49984 14.54167 14.65470 14.65670 14.66330 14.66762 14.67835 14.69544 14.85810 14.89762 14.98508 15.04264 15.06463 15.06767 15.07613 15.08078 16.03410 19.34676 19.35474 19.36808 19.38383 19.39109 19.40095 19.40697 19.43824 19.44893 19.46805 19.51939 19.58418 19.59717 19.62448 19.64925 49.99493 50.00622 50.01634 50.02127 50.03267 50.06691 50.18254 66.98707 67.05313 67.07830 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.926444 0.652273 0.605793 0.310000 -0.734580 0.298288 -0.973586 0.642623 0.405755 0.300996 -0.840782 0.525502 -0.718592 0.294375 0.394706 -0.874579 0.510607 0.375800 -0.817633 0.501984 0.306806 1.187469 -0.436591 -0.489295 -0.500895 -0.00000 1.9500 2.6737 3.3600 4.7160 -49.5814 -81.8230 -59.8325 3.6405 -0.6098 -2.0959 14.1643 -18.0774 3.9131 3.6405 -0.6098 -2.0959 -11.1932 6.1184 10.7232 2.2443 33.9596 2.7202 14.3581 -16.2059 13.6258 39.4569 -1726.4965 -1248.2628 -229.2722 27.5231 -33.6653 11.8742 18.2276 -17.9227 -8.3194 -491.2934 -283.1720 -233.6074 -9.4448 37.3633 9.9926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF153water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1117503 RMSD=7.327e-09 Dipole=-0.0943566,1.8223066,-0.3360075 Quadrupole=-2.2969681,1.3304365,0.9665316,-3.7267588,8.04307,8.7970791 PG=C01 [X(B1F3H14O7)] 0 0.7963127792 1.8936524682 -0.730265149 0 1.1881799132 2.2965681073 0.1291548995 0 1.4419413982 1.1760096304 -1.0779027437 0 1.4782791573 3.7447197645 1.6024685928 0 0.5156268489 1.31646623 3.3645343595 0 1.1728498327 0.8095998994 3.8580387734 0 -1.1492932582 0.3741490104 -0.0959179591 0 -0.0318597286 1.3599243317 -0.4562779058 0 -0.0475842681 0.6479459034 2.9371611955 0 -2.0142376887 0.76107072 0.0832558805 0 1.738433629 2.8262486824 1.4558308224 0 1.2989741502 2.3036435529 2.1711360263 0 -1.2462266806 -2.5256080282 -2.4327345223 0 -2.0755580883 -2.3138663991 -2.8792655445 0 -1.3998945179 -2.2993129877 -1.4993007936 0 2.2063642095 -0.1094583687 -1.4815857247 0 1.7437681802 -0.4601056609 -2.2834077044 0 1.8835780184 -0.6739749825 -0.7611111809 0 0.7996336078 -1.0776106133 -3.5970384877 0 0.0735703525 -1.5986356832 -3.1848428404 0 1.3062545974 -1.7161699724 -4.1140048501 0 -0.8734220664 -0.7877633232 0.7150234339 0 0.4968391591 -1.1234113673 0.5922006279 0 -1.1633229512 -0.557265918 2.0943458025 0 -1.6505458697 -1.912268903 0.298570365