Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF139 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:.5376,1.4579,1.6233;1.4905,1.185,1.2246;.2428,2.3223,1.1796;2.6887,-.1485,.4344;1.0497,-1.8514,-2.2515;.5581,-1.0358,-2.0875;-1.1922,-.2361,.7237;-.1356,.7641,1.3186;.4667,-2.5392,-1.9116;-1.9179,-.3198,1.3542;2.726,.8247,.6879;3.3908,.8848,1.3839;.3407,-2.5185,1.442;.0434,-3.2308,.8669;-.2098,-1.7588,1.1817;-.3166,3.5776,.4273;-1.2359,3.3532,.2394;.1079,3.5749,-.4385;2.5798,-1.6984,.0649;2.1714,-1.7408,-.8232;1.8599,-2.0237,.6469;-1.6658,.0764,-.6302;-.5355,.4375,-1.3931;-2.2855,-1.0232,-1.2279;-2.5711,1.1445,-.6111; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071867/Gau-19234.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071867/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF13 #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/ CONF139 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 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 20 23 8 10 15 22 12 14 15 21 17 18 20 21 23 24 25 1.0684 1.0154 1.0136 1.3943 1.5667 1.0065 1.597 0.9663 0.9636 1.8195 1.9618 1.5718 0.9649 1.8691 1.468 0.9643 0.9625 0.9736 1.7846 0.9648 0.9643 0.9784 0.9813 1.4107 1.3966 1.4003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 8 10 10 15 2 2 4 14 14 15 3 3 17 4 4 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 20 20 10 15 22 15 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 108.2503 107.7811 104.9816 103.5801 97.4169 98.0186 108.2628 94.1462 115.499 99.4683 112.2376 124.6824 108.3022 108.4818 105.5224 104.0672 101.6529 98.3869 104.3221 105.7625 104.1213 106.287 103.5619 102.5741 107.1429 111.7341 111.0031 108.9998 109.2747 108.6376 116.478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 11 5 1 7 5 13 1 1 11 5 1 7 5 13 2 3 4 6 8 15 20 21 2 3 4 6 8 15 20 21 11 16 19 23 7 13 19 19 11 16 19 23 7 13 19 19 5 6 7 4 4 4 3 1 5 6 7 4 4 4 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.3051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.324 178.1273 175.3253 179.9574 177.4029 173.3831 176.9986 179.6534 175.8823 181.0539 191.2703 185.555 178.0138 168.0596 190.9518 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 20 8 8 10 10 22 22 2 2 12 12 8 8 8 10 10 10 15 15 15 14 14 15 15 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 22 22 22 7 7 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 23 23 13 13 13 13 13 13 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 23 23 23 10 15 22 10 15 22 4 12 4 12 17 18 17 18 4 21 4 21 22 22 14 21 14 21 14 21 20 21 20 21 23 24 25 23 24 25 23 24 25 4 20 4 20 6 6 6 151.7791 49.6767 -82.0308 -94.3944 163.5032 31.7957 -132.1041 113.7448 -19.2762 -133.4273 134.5659 25.8724 20.7553 -87.9381 -27.1229 78.3367 -131.2344 -25.7747 4.5977 -93.9214 -158.0496 -53.7044 92.8232 -162.8316 -33.5908 70.7544 84.2336 -23.1827 -160.2342 92.3495 43.6893 163.0127 -75.5498 168.4465 -72.2301 49.2074 -71.6169 47.7066 169.1441 150.9095 42.6345 45.5798 -62.6952 80.2594 -40.8086 -159.3945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 800.2852719736 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= 1.84D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 78 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00013 0.00060 0.00113 0.00201 0.00336 0.00364 0.00525 0.00671 0.00741 0.00802 0.00943 0.01100 0.01331 0.01402 0.01785 0.02178 0.02258 0.02473 0.02951 0.03046 0.03653 0.03882 0.04309 0.04530 0.04603 0.05051 0.05073 0.05589 0.05771 0.06072 0.06336 0.06800 0.07135 0.07439 0.07547 0.07655 0.07968 0.08094 0.08644 0.09319 0.09886 0.09974 0.10544 0.11883 0.12827 0.13425 0.14877 0.18755 0.20597 0.29341 0.33853 0.35124 0.38854 0.40515 0.44201 0.45488 0.46461 0.48582 0.49842 0.50597 0.53603 0.54125 0.54428 0.54645 0.54723 0.54878 0.55209 0.85679 -4.08923258e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.96689 1.91567 1.91807 2.80060 3.02037 1.88463 3.17441 1.83624 1.82443 3.43976 3.46876 2.99402 1.82577 3.42176 2.75356 1.82532 1.82384 1.85253 3.38607 1.84088 1.82632 1.85336 1.85735 2.68484 2.65838 2.70471 1.90773 1.90448 1.82390 1.83139 1.68304 1.92043 1.92125 1.66432 1.96033 1.86108 1.95408 2.08032 1.88426 1.92927 1.84916 1.83426 1.90745 1.78246 1.72962 1.93384 1.83747 1.85838 1.79697 1.81888 1.87363 1.95824 1.94159 1.91594 1.88146 1.89152 2.49888 3.14010 3.06342 3.08015 2.92274 3.19517 3.05651 3.02767 3.05660 3.13082 2.95344 3.13088 3.08522 3.27916 3.06806 3.07235 3.17676 2.59074 0.64951 -1.53055 -1.68355 2.65841 0.47835 -2.05808 2.20746 -0.07508 -2.09273 1.98044 0.07963 -0.02415 -1.92496 -1.04951 0.80844 -2.92610 -1.06816 0.65377 -1.29403 -2.92829 -0.92546 1.39788 -2.88247 -0.86338 1.13945 1.41991 -0.47838 -2.80147 1.58342 0.92771 3.03408 -1.12681 3.09978 -1.07703 1.04526 -0.99534 1.11104 -3.04986 2.83837 0.92229 0.91039 -1.00569 1.39911 -0.73380 -2.79081 0.00001 -0.00013 -0.00014 0.00005 -0.00011 0.00005 0.00004 0.00004 -0.00005 0.00011 -0.00001 -0.00008 -0.00008 0.00003 -0.00005 0.00002 0.00003 -0.00006 -0.00002 0.00004 -0.00002 -0.00012 -0.00004 -0.00013 -0.00007 0.00014 0.00013 0.00004 -0.00030 0.00003 -0.00001 0.00001 -0.00001 0.00008 -0.00008 -0.00004 0.00009 -0.00005 0.00011 -0.00008 0.00008 -0.00001 0.00001 0.00003 0.00006 -0.00006 0.00000 -0.00000 -0.00003 0.00002 0.00015 -0.00003 0.00009 -0.00002 -0.00013 -0.00006 -0.00015 -0.00010 -0.00043 -0.00006 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00012 -0.00033 -0.00025 -0.00002 0.00024 0.00001 0.00004 0.00006 0.00001 -0.00002 0.00004 -0.00005 -0.00007 -0.00002 0.00027 0.00018 -0.00001 -0.00010 -0.00022 -0.00014 0.00002 0.00010 0.00007 0.00004 0.00003 0.00000 0.00007 0.00005 0.00001 0.00002 -0.00001 0.00001 -0.00007 -0.00005 0.00000 0.00001 0.00007 0.00008 -0.00005 0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00005 0.00000 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00008 0.00008 0.00002 -0.00000 -0.00001 -0.00003 0.00009 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00008 -0.00001 -0.00001 -0.00005 0.00006 0.00002 0.00013 -0.00003 0.00002 0.00000 -0.00013 0.00006 -0.00003 0.00001 -0.00001 0.00006 -0.00004 0.00001 -0.00002 -0.00002 0.00014 -0.00003 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00030 0.00001 0.00013 0.00012 -0.00002 -0.00008 -0.00001 -0.00012 -0.00002 0.00009 0.00005 0.00001 0.00007 0.00011 0.00002 -0.00002 0.00001 0.00012 0.00002 0.00012 0.00005 -0.00005 0.00005 0.00017 0.00016 0.00012 0.00011 -0.00019 -0.00020 -0.00013 -0.00014 0.00033 0.00030 0.00036 0.00033 -0.00042 -0.00045 -0.00009 -0.00006 -0.00017 -0.00014 -0.00009 -0.00005 -0.00001 -0.00005 0.00001 -0.00004 -0.00010 -0.00009 -0.00011 -0.00009 -0.00008 -0.00009 -0.00018 -0.00016 -0.00018 -0.00011 -0.00025 -0.00010 -0.00024 0.00042 0.00042 0.00043 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00003 0.00009 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00008 -0.00001 -0.00001 -0.00005 0.00006 0.00002 0.00013 -0.00003 0.00002 0.00000 -0.00013 0.00006 -0.00003 0.00001 -0.00001 0.00006 -0.00004 0.00001 -0.00002 -0.00002 0.00014 -0.00003 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00030 0.00001 0.00013 0.00012 -0.00002 -0.00008 -0.00001 -0.00012 -0.00002 0.00009 0.00005 0.00001 0.00007 0.00011 0.00002 -0.00001 0.00000 0.00012 0.00002 0.00012 0.00005 -0.00005 0.00005 0.00017 0.00016 0.00013 0.00011 -0.00019 -0.00020 -0.00013 -0.00014 0.00033 0.00030 0.00036 0.00033 -0.00042 -0.00045 -0.00010 -0.00006 -0.00017 -0.00014 -0.00009 -0.00005 -0.00001 -0.00005 0.00001 -0.00004 -0.00010 -0.00009 -0.00011 -0.00009 -0.00008 -0.00009 -0.00018 -0.00016 -0.00018 -0.00011 -0.00025 -0.00010 -0.00024 0.00042 0.00042 0.00043 1.96690 1.91567 1.91806 2.80057 3.02046 1.88463 3.17444 1.83626 1.82443 3.43977 3.46874 2.99404 1.82577 3.42180 2.75357 1.82532 1.82384 1.85253 3.38606 1.84089 1.82632 1.85336 1.85735 2.68486 2.65838 2.70473 1.90773 1.90440 1.82389 1.83138 1.68300 1.92049 1.92128 1.66446 1.96031 1.86109 1.95408 2.08019 1.88432 1.92924 1.84918 1.83425 1.90751 1.78242 1.72963 1.93382 1.83745 1.85853 1.79694 1.81887 1.87369 1.95821 1.94157 1.91593 1.88143 1.89152 2.49858 3.14011 3.06354 3.08027 2.92273 3.19509 3.05650 3.02755 3.05658 3.13091 2.95349 3.13089 3.08529 3.27927 3.06808 3.07234 3.17676 2.59086 0.64953 -1.53042 -1.68350 2.65836 0.47840 -2.05791 2.20761 -0.07496 -2.09262 1.98024 0.07943 -0.02428 -1.92510 -1.04918 0.80874 -2.92574 -1.06782 0.65335 -1.29448 -2.92839 -0.92552 1.39771 -2.88260 -0.86347 1.13940 1.41991 -0.47843 -2.80147 1.58338 0.92761 3.03399 -1.12692 3.09969 -1.07711 1.04516 -0.99551 1.11087 -3.05004 2.83826 0.92204 0.91029 -1.00593 1.39953 -0.73338 -2.79038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000430 0.000096 0.000853 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.825549e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 20 23 8 10 15 22 12 14 15 21 17 18 20 21 23 24 25 1.0408 1.0137 1.015 1.482 1.5983 0.9973 1.6798 0.9717 0.9654 1.8202 1.8356 1.5844 0.9662 1.8107 1.4571 0.9659 0.9651 0.9803 1.7918 0.9742 0.9664 0.9808 0.9829 1.4208 1.4068 1.4313 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 2 2 3 6 6 9 8 8 8 10 10 15 2 2 4 14 14 15 3 3 17 4 4 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 20 20 10 15 22 15 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 109.3049 109.1186 104.5018 104.9308 96.4313 110.0325 110.0796 95.3587 112.3188 106.6318 111.9605 119.1936 107.9601 110.539 105.9491 105.0955 109.289 102.1273 99.0998 110.8006 105.2791 106.4774 102.9591 104.2139 107.3513 112.1989 111.2447 109.7752 107.7994 108.3759 143.1752 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 11 5 1 7 5 13 1 1 11 5 1 7 5 2 3 4 6 8 15 20 21 2 3 4 6 8 15 20 11 16 19 23 7 13 19 19 11 16 19 23 7 13 19 5 6 7 4 4 4 3 1 5 6 7 4 4 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.9144 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 175.5208 176.4798 167.4609 183.0698 175.1251 173.4728 175.1302 179.3828 169.2195 179.386 176.7701 187.8817 175.7868 176.033 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 20 8 8 10 10 22 22 2 2 12 12 8 8 8 10 10 10 15 15 15 14 14 15 15 7 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 22 22 7 7 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 23 23 13 13 13 13 13 13 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 23 23 10 15 22 10 15 22 4 12 4 12 17 18 17 18 4 21 4 21 22 22 14 21 14 21 14 21 20 21 20 21 23 24 25 23 24 25 23 24 25 4 20 4 20 6 6 148.4384 37.2143 -87.6938 -96.4602 152.3157 27.4076 -117.9193 126.4779 -4.302 -119.9047 113.4706 4.5624 -1.3838 -110.292 -60.1323 46.3202 -167.6535 -61.201 37.4585 -74.1426 -167.7789 -53.025 80.0929 -165.1532 -49.4681 65.2859 81.3551 -27.4091 -160.5126 90.7232 53.1539 173.8402 -64.5616 177.6043 -61.7094 59.8888 -57.0286 63.6576 -174.7441 162.6268 52.8432 52.1616 -57.622 80.1631 -42.0437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 Grimme-D3(BJ) -0.0253325049 PCM SMD-Coulomb. 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0.000000 1.040831 0.000000 1.013731 1.675893 0.000000 2.986777 2.025458 3.558938 0.000000 5.140080 4.649263 5.270918 3.598026 0.000000 4.519329 4.194089 4.582419 3.567516 0.971699 0.000000 2.593386 3.120822 2.938536 4.049512 4.513201 3.698008 0.000000 1.015000 1.674985 1.604116 3.168056 4.749929 4.044190 1.584369 0.000000 5.866196 5.435065 6.042775 4.352560 0.965448 1.536134 4.874274 5.359542 0.000000 3.070395 3.767284 3.414069 4.864681 5.434562 4.612569 0.966158 2.120088 5.729964 0.000000 2.522813 1.482013 3.009101 0.997302 4.300480 4.155998 4.218486 3.014078 5.131714 4.975493 0.000000 3.003019 2.033183 3.600430 1.567486 5.118529 5.041712 4.855486 3.581902 5.908197 5.518715 0.965918 0.000000 3.994374 3.861557 4.784114 3.489593 4.244857 3.937873 2.787035 3.280367 4.363099 3.207360 4.153231 4.500114 0.000000 4.836676 4.735067 5.553476 4.245444 4.281686 4.022072 3.236308 4.042218 4.183494 3.589569 4.986869 5.379046 0.965133 0.000000 3.363626 3.426354 4.059890 3.501629 4.124069 3.607725 1.810718 2.514911 4.328308 2.283333 4.018637 4.497968 0.980315 1.544441 0.000000 2.599382 3.166466 1.598311 4.821450 5.762740 4.994421 3.759845 2.913149 6.527967 4.160411 4.283763 4.961106 6.036088 6.684452 5.211702 0.000000 2.850699 3.492921 1.999018 5.018997 5.445451 4.587074 3.240031 2.815167 6.115043 3.613708 4.655747 5.412383 5.731918 6.273745 4.839821 0.974154 0.000000 3.111760 3.404560 2.141427 4.777034 5.485936 4.797456 4.326399 3.483520 6.303054 4.864819 4.237419 4.972031 6.406824 7.033349 5.637636 0.966448 1.542462 0.000000 4.150616 3.393560 4.760744 1.679827 2.795362 3.019122 4.208255 3.939307 3.264717 5.034632 2.675912 3.106090 2.772021 3.236304 3.101276 5.934759 5.890728 5.902845 0.000000 4.393064 3.705778 4.834052 2.172163 1.820243 2.157249 4.190639 4.105981 2.334383 5.086856 3.092565 3.720977 3.142970 3.431097 3.302021 5.791604 5.656045 5.665326 0.980756 0.000000 3.928703 3.362255 4.637500 2.127994 3.130029 3.134928 3.571284 3.528022 3.453356 4.313044 3.036221 3.441919 1.791829 2.298838 2.215788 5.879968 5.740022 5.997727 0.982868 1.549612 0.000000 3.371724 3.825776 3.317441 4.606136 4.038307 3.092423 1.457121 2.527225 4.356407 2.027218 4.798075 5.604408 3.745027 3.964645 2.824140 3.559872 2.787165 3.945017 4.660968 4.329063 4.199419 0.000000 3.391742 3.482544 3.282924 3.821872 2.791088 1.835587 2.318740 2.786806 3.280838 3.177627 4.090223 4.999813 3.840353 4.097558 3.105538 3.528244 2.941929 3.574626 3.848136 3.324715 3.659092 1.420759 0.000000 4.707678 5.124014 4.717470 5.636162 4.363193 3.482801 2.377202 3.788183 4.375685 2.629696 5.985669 6.780050 4.060651 3.943548 3.258118 4.877086 4.021273 5.229795 5.320323 4.898056 4.764753 1.406754 2.312990 0.000000 3.589619 4.256689 3.173238 5.453571 5.083947 4.117836 2.383934 2.981812 5.494116 2.616287 5.410604 6.212949 5.040369 5.338100 4.080617 2.819733 1.877903 3.300683 5.823293 5.493416 5.449930 1.431273 2.304413 2.301516 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:-.3462,2.0745,.8911;.5897,2.2139,.4576;-1.0661,2.2766,.2065;2.3965,1.543,-.1652;1.8734,-1.3674,-2.2149;.9854,-1.2788,-1.8304;-.8185,-.4445,1.2881;-.4695,1.0903,1.1066;2.0739,-2.3104,-2.1631;-1.374,-.5682,2.0688;1.9158,2.4168,-.1723;2.4536,3.0199,.3568;1.7873,-1.1077,2.0211;1.8869,-2.0676,2.0091;.8568,-.9443,1.7594;-2.3234,2.3117,-.7796;-2.5884,1.3759,-.7248;-2.0389,2.4428,-1.6939;3.1147,.0248,-.1329;2.7554,-.4693,-.9001;2.6945,-.4013,.6468;-1.4221,-1.0198,.0931;-.5573,-.7349,-.9975;-1.6036,-2.4102,.2061;-2.6913,-.4203,-.1868; 0.7043414 0.5458589 0.4343098 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= 1.94D-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 -2.65637404e-01 1.78627964e+00 1.20514386e+00 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 0.000231566 0.001307155 0.000174543 -0.002894975 0.000698109 0.001288433 0.000597128 -0.001997856 0.001377852 0.000345123 0.000682684 0.000262853 0.002790612 -0.000862279 -0.001433605 -0.003020218 0.004751422 0.000845552 0.001548021 -0.002215730 0.001840070 -0.000412211 -0.000773900 -0.000928784 -0.001530686 -0.002828190 0.000212650 -0.001318911 -0.000052090 -0.000601715 0.002123649 0.000020430 -0.001435061 0.001999767 0.000803608 0.001150472 0.002116495 -0.000772143 0.002339617 -0.000768822 -0.003310982 -0.001251762 -0.002981627 0.004722311 -0.001532669 0.000552709 0.001639063 0.001228746 -0.003778316 -0.000599879 -0.000308767 0.002020242 0.000825382 -0.002910974 0.002422187 -0.000956718 0.000267410 -0.000348908 -0.000248058 -0.002061199 -0.000935370 -0.000917904 0.001128201 0.003504308 -0.000484512 0.008576610 0.007891871 0.001307092 -0.004606379 -0.004134167 -0.009899162 -0.004147564 -0.006019469 0.009162148 0.000525470 0.009899162 0.002892639 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.072704051256 -860.072704635592 -0.000000584337 -860.072704637267 -0.000000001675 -860.072704641010 -0.000000003743 -860.072704641109 -0.000000000099 -860.072704641 5 8.572745532922e+02 -3.636141298936e+03 1.120393393852e+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) PT30179S Tue Apr 25 09:30:26 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 -0.777521 0.570547 0.516929 0.488935 -0.604335 0.309924 -0.850604 0.502781 0.297195 0.325878 -0.794712 0.342918 -0.695700 0.306118 0.396121 -0.584078 0.314560 0.310799 -0.786582 0.382347 0.395584 0.969535 -0.447386 -0.452025 -0.437227 -0.00000 -24.64836 -24.64607 -24.64084 -19.17726 -19.14351 -19.13553 -19.13316 -19.13079 -19.12550 -19.11408 -6.85903 -1.20024 -1.15822 -1.15399 -1.08194 -1.03081 -1.02530 -1.02211 -1.01888 -1.00948 -0.99517 -0.58326 -0.58063 -0.57210 -0.55041 -0.54160 -0.53969 -0.53538 -0.52558 -0.52400 -0.50302 -0.49563 -0.44747 -0.43395 -0.42677 -0.42149 -0.41392 -0.40840 -0.40487 -0.39983 -0.39362 -0.38873 -0.38429 -0.37205 -0.36530 -0.34371 -0.33822 -0.33060 -0.32635 -0.32280 -0.31854 -0.00670 0.01962 0.02370 0.02845 0.05801 0.06944 0.07873 0.09290 0.10251 0.11786 0.12147 0.12873 0.13126 0.13590 0.14103 0.15091 0.15863 0.16451 0.16697 0.17563 0.17744 0.18454 0.19526 0.19813 0.20222 0.21042 0.21123 0.22638 0.23076 0.23402 0.23854 0.24784 0.25621 0.25891 0.26313 0.26990 0.27295 0.28239 0.28508 0.28860 0.29177 0.29552 0.29957 0.30712 0.31125 0.31930 0.33002 0.33631 0.34165 0.36575 0.36803 0.37544 0.39002 0.39833 0.41286 0.42741 0.44300 0.46013 0.47751 0.49288 0.49944 0.50049 0.52108 0.52913 0.53644 0.53656 0.54402 0.55634 0.57344 0.57690 0.58984 0.60112 0.61331 0.63928 0.64138 0.65442 0.66165 0.68307 0.69485 0.77111 0.93361 0.94989 0.95592 0.96006 0.97627 0.98064 0.99131 0.99960 1.00746 1.01449 1.03211 1.03671 1.04749 1.05643 1.06720 1.07783 1.08907 1.09274 1.10539 1.12575 1.14709 1.15707 1.19294 1.21204 1.21840 1.23989 1.25179 1.27596 1.29294 1.30406 1.31352 1.31987 1.32798 1.33677 1.35455 1.36041 1.36758 1.37905 1.38741 1.39200 1.40228 1.40667 1.41080 1.42328 1.43806 1.45299 1.47427 1.47974 1.49665 1.50008 1.51154 1.52157 1.56212 1.57726 1.59015 1.60701 1.62989 1.63770 1.65290 1.65826 1.70839 1.71683 1.72821 1.74189 1.76903 1.77504 1.80756 1.88243 1.88583 1.93805 1.99521 2.01237 2.01496 2.02722 2.03973 2.05323 2.09268 2.15304 2.20831 2.22266 2.25092 2.26762 2.29664 2.30475 2.33768 2.37383 2.38865 2.42412 2.46099 2.50931 2.58216 2.59272 2.61998 2.63903 2.68733 2.69509 2.71080 2.72140 2.76101 2.77818 2.79903 2.80855 2.83916 2.87321 3.08515 3.08735 3.09790 3.10226 3.11283 3.11587 3.12269 3.14293 3.15651 3.15983 3.18279 3.20858 3.22047 3.26942 3.28861 3.30401 3.31899 3.32187 3.33127 3.35310 3.49706 3.51574 3.67320 3.67816 3.71612 3.72568 3.75461 3.78449 3.80377 3.81024 3.81225 3.83558 3.84847 3.86455 3.86584 3.88295 3.89431 3.89960 3.91037 3.91628 3.93546 3.94073 3.96554 3.96660 4.09396 4.21995 4.24291 4.36701 4.64056 4.68163 4.97158 4.98126 5.00685 5.01833 5.03308 5.09786 5.16727 5.32617 5.36883 5.37692 5.39110 5.40076 5.45237 5.54838 5.61632 5.64300 5.65492 5.67575 5.70128 5.73591 5.78227 6.31879 6.33121 6.34985 6.39418 6.42473 6.45969 6.50954 6.61276 6.68038 14.55494 49.86138 49.87728 49.89236 49.90644 49.91041 49.95785 49.97111 66.82708 66.84267 66.85126 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 -0.740314 0.574836 0.505140 0.459107 -0.675956 0.332352 -0.800974 0.504661 0.318138 0.335177 -0.786242 0.340850 -0.727471 0.316313 0.399616 -0.628590 0.318680 0.318208 -0.798543 0.402042 0.407015 0.990971 -0.466669 -0.434958 -0.463388 -0.00000 3.21820707e-01 1.06298751e+00 9.78506777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8180 2.7018 2.4871 3.7623 -86.4054 -58.6303 -67.5990 -7.3500 2.0274 -1.8047 -15.5272 12.2480 3.2792 -7.3500 2.0274 -1.8047 -18.0537 5.5854 6.6083 63.7988 5.3642 7.9041 -36.4810 -2.7534 -4.8939 21.2889 -1815.1207 -989.1707 -646.1194 32.7420 13.6163 -8.5868 22.6304 3.9174 -37.6352 -384.9068 -350.1242 -216.8009 16.3149 40.7284 -25.9099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0727046 7.772E-9 1.069E-4 -9.7097901,7.2994922,2.4102979,8.0678483,-0.3095305,1.7681875 C01 [X(B1F3H14O7)] 0.5701502 0.3216462 1.3275764 0.000058451 0.000160539 0.000174485 -0.000036653 0.000013896 -0.000023166 0.000044603 0.000027975 -0.000003277 0.000028508 -0.000020793 -0.000004484 -0.000050108 -0.000110134 -0.000072182 -0.000023922 0.000046233 0.000059150 -0.000225338 0.000081010 0.000019877 0.000018938 0.000085725 -0.000043737 -0.000010469 0.000061426 -0.000030167 0.000127189 -0.000003660 0.000017226 -0.000081170 -0.000113328 -0.000006021 0.000035736 0.000010041 -0.000012153 0.000073639 0.000059721 -0.000088658 -0.000070170 -0.000003328 -0.000001579 -0.000014722 -0.000104265 0.000036778 -0.000121954 -0.000199937 0.000058972 0.000020130 -0.000030038 -0.000104025 0.000025172 -0.000007485 0.000040343 -0.000086766 0.000013198 -0.000167507 0.000110802 -0.000078676 0.000181561 0.000021882 0.000013598 -0.000002847 0.000465450 -0.000291065 0.000156534 -0.000214378 0.000188334 -0.000124025 0.000004120 0.000089025 0.000021927 -0.000098972 0.000111990 -0.000083026 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:.5592,1.5279,1.6159;1.5005,1.2075,1.3082;.2642,2.306,1.0368;2.7624,-.1805,.5444;1.3263,-1.4574,-2.4975;.5576,-.9795,-2.1441;-1.2636,-.2035,.9794;-.1193,.7975,1.4251;.9733,-2.2999,-2.8101;-1.9801,-.198,1.6275;2.8411,.7623,.86;3.4577,.7428,1.6032;.2941,-2.4559,1.497;-.1327,-3.2328,1.1153;-.3012,-1.7068,1.2836;-.4745,3.3644,.0941;-1.1998,2.8012,-.2311;.0621,3.5636,-.6846;2.526,-1.7553,.0097;2.1731,-1.6892,-.903;1.7581,-2.0566,.5441;-1.7455,.0714,-.368;-.6134,.0954,-1.2261;-2.6602,-.9,-.8139;-2.3773,1.3535,-.4413; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF139 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:.5592,1.5279,1.6159;1.5005,1.2075,1.3082;.2642,2.306,1.0368;2.7624,-.1805,.5444;1.3263,-1.4574,-2.4975;.5576,-.9795,-2.1441;-1.2636,-.2035,.9794;-.1193,.7975,1.4251;.9733,-2.2999,-2.8101;-1.9801,-.198,1.6275;2.8411,.7623,.86;3.4577,.7428,1.6032;.2941,-2.4559,1.497;-.1327,-3.2328,1.1153;-.3012,-1.7068,1.2836;-.4745,3.3644,.0941;-1.1998,2.8012,-.2311;.0621,3.5636,-.6846;2.526,-1.7553,.0097;2.1731,-1.6892,-.903;1.7581,-2.0566,.5441;-1.7455,.0714,-.368;-.6134,.0954,-1.2261;-2.6602,-.9,-.8139;-2.3773,1.3535,-.4413; Optimization 7H2O-BF3/ CONF139 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/CONF139/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 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 20 23 8 10 15 22 12 14 15 21 17 18 20 21 23 24 25 1.0408 1.0137 1.015 1.482 1.5983 0.9973 1.6798 0.9717 0.9654 1.8202 1.8356 1.5844 0.9662 1.8107 1.4571 0.9659 0.9651 0.9803 1.7918 0.9742 0.9664 0.9808 0.9829 1.4208 1.4068 1.4313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 8 10 10 15 2 2 4 14 14 15 3 3 17 4 4 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 20 20 10 15 22 15 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 109.3049 109.1186 104.5018 104.9308 96.4313 110.0325 110.0796 95.3587 112.3188 106.6318 111.9605 119.1936 107.9601 110.539 105.9491 105.0955 109.289 102.1273 99.0998 110.8006 105.2791 106.4774 102.9591 104.2139 107.3513 112.1989 111.2447 109.7752 107.7994 108.3759 143.1752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 11 5 1 7 5 13 1 1 11 5 1 7 5 13 2 3 4 6 8 15 20 21 2 3 4 6 8 15 20 21 11 16 19 23 7 13 19 19 11 16 19 23 7 13 19 19 5 6 7 4 4 4 3 1 5 6 7 4 4 4 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.9144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.5208 176.4798 167.4609 183.0698 175.1251 173.4728 175.1302 179.3828 169.2195 179.386 176.7701 187.8817 175.7868 176.033 182.0148 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 20 8 8 10 10 22 22 2 2 12 12 8 8 8 10 10 10 15 15 15 14 14 15 15 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 22 22 22 7 7 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 23 23 13 13 13 13 13 13 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 23 23 23 10 15 22 10 15 22 4 12 4 12 17 18 17 18 4 21 4 21 22 22 14 21 14 21 14 21 20 21 20 21 23 24 25 23 24 25 23 24 25 4 20 4 20 6 6 6 148.4384 37.2143 -87.6938 -96.4602 152.3157 27.4076 -117.9193 126.4779 -4.302 -119.9047 113.4706 4.5624 -1.3838 -110.292 -60.1323 46.3202 -167.6535 -61.201 37.4585 -74.1426 -167.7789 -53.025 80.0929 -165.1532 -49.4681 65.2859 81.3551 -27.4091 -160.5126 90.7232 53.1539 173.8402 -64.5616 177.6043 -61.7094 59.8888 -57.0286 63.6576 -174.7441 162.6268 52.8432 52.1616 -57.622 80.1631 -42.0437 -159.9014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00000 0.00077 0.00098 0.00109 0.00157 0.00278 0.00286 0.00352 0.00394 0.00486 0.00545 0.00601 0.00685 0.00818 0.00892 0.00964 0.01088 0.01128 0.01176 0.01259 0.01354 0.01411 0.01489 0.01563 0.01685 0.01731 0.01758 0.01813 0.02011 0.02153 0.02493 0.02538 0.02811 0.03146 0.03467 0.03556 0.03723 0.04396 0.05516 0.05864 0.06129 0.06183 0.06320 0.06659 0.06783 0.07134 0.08736 0.10897 0.13238 0.14707 0.22039 0.24244 0.27846 0.29141 0.31636 0.37754 0.38144 0.41129 0.44199 0.45638 0.45904 0.46227 0.49202 0.50189 0.52138 0.52390 0.52441 0.52623 0.52685 Angle between NR and scaled steps= 20.22 degrees. Angle between quadratic step and forces= 82.07 degrees. 1 2 3 4 0.02998747 0.00141068 0.00000676 0.00000001 0.00172808 0.00038912 0.00038910 0.00038910 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.96689 1.91567 1.91807 2.80060 3.02037 1.88463 3.17441 1.83624 1.82443 3.43976 3.46876 2.99402 1.82577 3.42176 2.75356 1.82532 1.82384 1.85253 3.38607 1.84088 1.82632 1.85336 1.85735 2.68484 2.65838 2.70471 1.90773 1.90448 1.82390 1.83139 1.68304 1.92043 1.92125 1.66432 1.96033 1.86108 1.95408 2.08032 1.88426 1.92927 1.84916 1.83426 1.90745 1.78246 1.72962 1.93384 1.83747 1.85838 1.79697 1.81888 1.87363 1.95824 1.94159 1.91594 1.88146 1.89152 2.49888 3.14010 3.06342 3.08015 2.92274 3.19517 3.05651 3.02767 3.05660 3.13082 2.95344 3.13088 3.08522 3.27916 3.06806 3.07235 3.17676 2.59074 0.64951 -1.53055 -1.68355 2.65841 0.47835 -2.05808 2.20746 -0.07508 -2.09273 1.98044 0.07963 -0.02415 -1.92496 -1.04951 0.80844 -2.92610 -1.06816 0.65377 -1.29403 -2.92829 -0.92546 1.39788 -2.88247 -0.86338 1.13945 1.41991 -0.47838 -2.80147 1.58342 0.92771 3.03408 -1.12681 3.09978 -1.07703 1.04526 -0.99534 1.11104 -3.04986 2.83837 0.92229 0.91039 -1.00569 1.39911 -0.73380 -2.79081 0.00001 -0.00013 -0.00014 0.00005 -0.00011 0.00005 0.00004 0.00004 -0.00005 0.00011 -0.00001 -0.00008 -0.00009 0.00003 -0.00005 0.00002 0.00003 -0.00006 -0.00002 0.00004 -0.00002 -0.00012 -0.00004 -0.00013 -0.00007 0.00014 0.00013 0.00004 -0.00030 0.00003 -0.00001 0.00001 -0.00001 0.00008 -0.00008 -0.00004 0.00009 -0.00005 0.00011 -0.00008 0.00008 -0.00001 0.00001 0.00003 0.00006 -0.00006 0.00000 -0.00000 -0.00003 0.00002 0.00015 -0.00003 0.00009 -0.00002 -0.00013 -0.00006 -0.00015 -0.00010 -0.00043 -0.00006 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00012 -0.00033 -0.00025 -0.00002 0.00024 0.00001 0.00004 0.00006 0.00001 -0.00002 0.00004 -0.00005 -0.00007 -0.00002 0.00027 0.00018 -0.00001 -0.00010 -0.00022 -0.00014 0.00002 0.00010 0.00007 0.00004 0.00003 0.00000 0.00007 0.00005 0.00001 0.00002 -0.00001 0.00001 -0.00007 -0.00005 0.00000 0.00001 0.00007 0.00008 -0.00005 0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00005 0.00000 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 0.00088 -0.00039 0.00220 -0.00207 -0.00031 0.00307 0.00022 -0.00019 0.01073 0.00142 0.00332 -0.00019 0.00029 -0.00092 -0.00003 0.00008 -0.00002 -0.00224 0.00022 -0.00003 -0.00100 -0.00001 -0.00066 -0.00015 0.00097 -0.00152 -0.00940 -0.00473 0.00038 -0.01338 0.00861 0.00812 0.02072 -0.00455 -0.00088 0.00163 -0.02129 0.01203 0.00393 0.00008 -0.00015 0.00445 -0.00350 0.00669 -0.00166 0.00042 0.00586 0.00056 0.00069 0.00124 0.00114 -0.00046 -0.00071 -0.00149 0.00015 -0.05526 -0.00550 -0.00513 0.00791 -0.01283 -0.01591 -0.00481 -0.00872 -0.00071 0.00313 -0.00365 0.00174 0.01242 0.01175 0.00683 0.00179 -0.00191 0.01978 0.00780 0.02585 0.00755 -0.00444 0.01361 0.01501 0.00652 0.00231 -0.00618 -0.03780 -0.04040 -0.02119 -0.02379 0.03809 0.03891 0.04237 0.04320 -0.10002 -0.09852 -0.01178 -0.01100 -0.02821 -0.02743 -0.01225 -0.01148 0.01317 0.00908 0.02479 0.02069 -0.03445 -0.03381 -0.03314 -0.02591 -0.02528 -0.02460 -0.04458 -0.04394 -0.04327 -0.01752 -0.02436 -0.01739 -0.02422 0.11077 0.10902 0.11010 -0.00029 0.00088 -0.00034 0.00226 -0.00207 -0.00034 0.00303 -0.00005 -0.00019 0.01098 0.00123 0.00334 -0.00019 0.00028 -0.00122 -0.00003 0.00008 -0.00003 -0.00197 0.00022 -0.00003 -0.00072 0.00026 -0.00104 -0.00015 0.00097 -0.00188 -0.00942 -0.00460 0.00085 -0.01437 0.00824 0.00800 0.02089 -0.00462 -0.00097 0.00202 -0.02187 0.01198 0.00390 0.00008 -0.00012 0.00444 -0.00356 0.00669 -0.00166 0.00041 0.00592 0.00049 0.00069 -0.00113 0.00167 0.00007 -0.00005 -0.00057 -0.00008 -0.05661 -0.00573 -0.00515 0.00770 -0.01357 -0.01590 -0.00513 -0.00863 -0.00054 0.00264 -0.00365 0.00151 0.01285 0.01170 0.00718 0.00108 -0.00179 0.02008 0.00761 0.02635 0.00780 -0.00467 0.01406 0.01530 0.00657 0.00252 -0.00621 -0.03778 -0.04038 -0.02121 -0.02381 0.03818 0.03891 0.04266 0.04338 -0.09960 -0.09719 -0.01154 -0.01090 -0.02815 -0.02752 -0.01256 -0.01193 0.01314 0.00905 0.02480 0.02071 -0.03429 -0.03409 -0.03296 -0.02567 -0.02547 -0.02434 -0.04422 -0.04401 -0.04288 -0.01750 -0.02441 -0.01734 -0.02425 0.11069 0.10939 0.10984 1.96659 1.91655 1.91773 2.80286 3.01830 1.88429 3.17744 1.83619 1.82425 3.45074 3.46999 2.99737 1.82559 3.42204 2.75234 1.82529 1.82391 1.85250 3.38409 1.84110 1.82629 1.85264 1.85761 2.68381 2.65823 2.70569 1.90585 1.89506 1.81930 1.83223 1.66867 1.92867 1.92925 1.68522 1.95571 1.86011 1.95610 2.05845 1.89624 1.93317 1.84925 1.83414 1.91190 1.77890 1.73631 1.93218 1.83788 1.86430 1.79747 1.81957 1.87250 1.95991 1.94166 1.91589 1.88088 1.89143 2.44227 3.13437 3.05827 3.08786 2.90917 3.17927 3.05138 3.01904 3.05606 3.13346 2.94978 3.13238 3.09807 3.29085 3.07524 3.07344 3.17497 2.61082 0.65712 -1.50420 -1.67575 2.65374 0.49242 -2.04278 2.21402 -0.07256 -2.09894 1.94266 0.03925 -0.04536 -1.94877 -1.01132 0.84735 -2.88345 -1.02477 0.55417 -1.39123 -2.93983 -0.93636 1.36973 -2.90998 -0.87594 1.12753 1.43305 -0.46933 -2.77667 1.60413 0.89342 2.99999 -1.15977 3.07411 -1.10250 1.02092 -1.03955 1.06702 -3.09274 2.82088 0.89788 0.89305 -1.02995 1.50980 -0.62441 -2.68096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000430 0.000096 0.173494 0.030633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.485361e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 798.4139518611 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) -0.0248163285 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.040831 0.000000 1.013731 1.675893 0.000000 2.986777 2.025458 3.558938 0.000000 5.140080 4.649263 5.270918 3.598026 0.000000 4.519329 4.194089 4.582419 3.567516 0.971699 0.000000 2.593386 3.120822 2.938536 4.049512 4.513201 3.698008 0.000000 1.015000 1.674985 1.604116 3.168056 4.749929 4.044190 1.584369 0.000000 5.866196 5.435065 6.042775 4.352560 0.965448 1.536134 4.874274 5.359542 0.000000 3.070395 3.767284 3.414069 4.864681 5.434562 4.612569 0.966158 2.120088 5.729964 0.000000 2.522813 1.482013 3.009101 0.997302 4.300480 4.155998 4.218486 3.014078 5.131714 4.975493 0.000000 3.003019 2.033183 3.600430 1.567486 5.118529 5.041712 4.855486 3.581902 5.908197 5.518715 0.965918 0.000000 3.994374 3.861557 4.784114 3.489593 4.244857 3.937873 2.787035 3.280367 4.363099 3.207360 4.153231 4.500114 0.000000 4.836676 4.735067 5.553476 4.245444 4.281686 4.022072 3.236308 4.042218 4.183494 3.589569 4.986869 5.379046 0.965133 0.000000 3.363626 3.426354 4.059890 3.501629 4.124069 3.607725 1.810718 2.514911 4.328308 2.283333 4.018637 4.497968 0.980315 1.544441 0.000000 2.599382 3.166466 1.598311 4.821450 5.762740 4.994421 3.759845 2.913149 6.527967 4.160411 4.283763 4.961106 6.036088 6.684452 5.211702 0.000000 2.850699 3.492921 1.999018 5.018997 5.445451 4.587074 3.240031 2.815167 6.115043 3.613708 4.655747 5.412383 5.731918 6.273745 4.839821 0.974154 0.000000 3.111760 3.404560 2.141427 4.777034 5.485936 4.797456 4.326399 3.483520 6.303054 4.864819 4.237419 4.972031 6.406824 7.033349 5.637636 0.966448 1.542462 0.000000 4.150616 3.393560 4.760744 1.679827 2.795362 3.019122 4.208255 3.939307 3.264717 5.034632 2.675912 3.106090 2.772021 3.236304 3.101276 5.934759 5.890728 5.902845 0.000000 4.393064 3.705778 4.834052 2.172163 1.820243 2.157249 4.190639 4.105981 2.334383 5.086856 3.092565 3.720977 3.142970 3.431097 3.302021 5.791604 5.656045 5.665326 0.980756 0.000000 3.928703 3.362255 4.637500 2.127994 3.130029 3.134928 3.571284 3.528022 3.453356 4.313044 3.036221 3.441919 1.791829 2.298838 2.215788 5.879968 5.740022 5.997727 0.982868 1.549612 0.000000 3.371724 3.825776 3.317441 4.606136 4.038307 3.092423 1.457121 2.527225 4.356407 2.027218 4.798075 5.604408 3.745027 3.964645 2.824140 3.559872 2.787165 3.945017 4.660968 4.329063 4.199419 0.000000 3.391742 3.482544 3.282924 3.821872 2.791088 1.835587 2.318740 2.786806 3.280838 3.177627 4.090223 4.999813 3.840353 4.097558 3.105538 3.528244 2.941929 3.574626 3.848136 3.324715 3.659092 1.420759 0.000000 4.707678 5.124014 4.717470 5.636162 4.363193 3.482801 2.377202 3.788183 4.375685 2.629696 5.985669 6.780050 4.060651 3.943548 3.258118 4.877086 4.021273 5.229795 5.320323 4.898056 4.764753 1.406754 2.312990 0.000000 3.589619 4.256689 3.173238 5.453571 5.083947 4.117836 2.383934 2.981812 5.494116 2.616287 5.410604 6.212949 5.040369 5.338100 4.080617 2.819733 1.877903 3.300683 5.823293 5.493416 5.449930 1.431273 2.304413 2.301516 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:-.3462,2.0745,.8911;.5897,2.2139,.4576;-1.0661,2.2766,.2065;2.3965,1.543,-.1652;1.8734,-1.3674,-2.2149;.9854,-1.2788,-1.8304;-.8185,-.4445,1.2881;-.4695,1.0903,1.1066;2.0739,-2.3104,-2.1631;-1.374,-.5682,2.0688;1.9158,2.4168,-.1723;2.4536,3.0199,.3568;1.7873,-1.1077,2.0211;1.8869,-2.0676,2.0091;.8568,-.9443,1.7594;-2.3234,2.3117,-.7796;-2.5884,1.3759,-.7248;-2.0389,2.4428,-1.6939;3.1147,.0248,-.1329;2.7554,-.4693,-.9001;2.6945,-.4013,.6468;-1.4221,-1.0198,.0931;-.5573,-.7349,-.9975;-1.6036,-2.4102,.2061;-2.6913,-.4203,-.1868; 0.7043414 0.5458589 0.4343098 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= 1.94D-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 -860.072704641078 -860.072704641 1 8.572745609583e+02 -3.636141301010e+03 1.120393388260e+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= 3.48D+01 9.93D-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= 1.67D+00 1.27D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.90D-02 1.78D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.13D-04 9.87D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.11D-07 4.16D-05. 49 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.61D-10 1.53D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.17D-13 4.01D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.56D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.370 -0.095 94.531 -0.307 -1.733 90.303 89.023 0.172 89.778 -0.847 -1.635 84.982 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3910.700S Tue Apr 25 09:38:38 2023 -24.64836 -24.64607 -24.64084 -19.17726 -19.14351 -19.13553 -19.13316 -19.13079 -19.12551 -19.11408 -6.85903 -1.20024 -1.15822 -1.15399 -1.08194 -1.03081 -1.02530 -1.02211 -1.01888 -1.00948 -0.99517 -0.58326 -0.58063 -0.57210 -0.55041 -0.54160 -0.53969 -0.53538 -0.52558 -0.52400 -0.50302 -0.49563 -0.44747 -0.43395 -0.42677 -0.42149 -0.41392 -0.40840 -0.40487 -0.39983 -0.39362 -0.38873 -0.38429 -0.37205 -0.36530 -0.34371 -0.33822 -0.33060 -0.32635 -0.32280 -0.31854 -0.00670 0.01962 0.02370 0.02845 0.05801 0.06944 0.07873 0.09290 0.10251 0.11786 0.12147 0.12873 0.13126 0.13590 0.14103 0.15091 0.15863 0.16451 0.16697 0.17563 0.17744 0.18454 0.19526 0.19813 0.20222 0.21042 0.21123 0.22638 0.23076 0.23402 0.23854 0.24784 0.25621 0.25891 0.26313 0.26990 0.27295 0.28239 0.28508 0.28860 0.29177 0.29552 0.29957 0.30712 0.31125 0.31930 0.33002 0.33631 0.34165 0.36575 0.36803 0.37544 0.39002 0.39833 0.41286 0.42741 0.44300 0.46013 0.47751 0.49288 0.49944 0.50049 0.52108 0.52913 0.53644 0.53656 0.54402 0.55634 0.57344 0.57690 0.58984 0.60112 0.61331 0.63928 0.64138 0.65442 0.66165 0.68307 0.69485 0.77111 0.93361 0.94989 0.95592 0.96006 0.97627 0.98064 0.99131 0.99960 1.00746 1.01449 1.03211 1.03671 1.04749 1.05643 1.06720 1.07783 1.08907 1.09274 1.10539 1.12575 1.14709 1.15707 1.19294 1.21204 1.21840 1.23989 1.25179 1.27596 1.29294 1.30406 1.31352 1.31987 1.32798 1.33677 1.35455 1.36041 1.36758 1.37905 1.38741 1.39200 1.40228 1.40667 1.41080 1.42328 1.43806 1.45299 1.47427 1.47974 1.49665 1.50008 1.51154 1.52157 1.56212 1.57727 1.59015 1.60701 1.62989 1.63770 1.65290 1.65826 1.70839 1.71683 1.72821 1.74189 1.76903 1.77504 1.80756 1.88243 1.88583 1.93805 1.99521 2.01237 2.01496 2.02722 2.03973 2.05323 2.09268 2.15304 2.20831 2.22266 2.25092 2.26762 2.29664 2.30475 2.33768 2.37383 2.38865 2.42412 2.46099 2.50931 2.58216 2.59272 2.61998 2.63903 2.68733 2.69509 2.71080 2.72140 2.76101 2.77818 2.79903 2.80855 2.83916 2.87321 3.08515 3.08735 3.09789 3.10226 3.11283 3.11587 3.12269 3.14293 3.15651 3.15983 3.18279 3.20858 3.22047 3.26942 3.28861 3.30401 3.31899 3.32187 3.33127 3.35310 3.49706 3.51574 3.67320 3.67816 3.71612 3.72568 3.75461 3.78449 3.80377 3.81024 3.81225 3.83558 3.84847 3.86455 3.86584 3.88295 3.89431 3.89960 3.91037 3.91628 3.93546 3.94073 3.96554 3.96660 4.09396 4.21995 4.24291 4.36701 4.64056 4.68163 4.97158 4.98126 5.00685 5.01833 5.03308 5.09786 5.16727 5.32617 5.36883 5.37692 5.39110 5.40076 5.45237 5.54839 5.61632 5.64300 5.65492 5.67575 5.70128 5.73591 5.78227 6.31879 6.33121 6.34985 6.39418 6.42473 6.45969 6.50954 6.61276 6.68038 14.55494 49.86138 49.87728 49.89236 49.90644 49.91041 49.95785 49.97111 66.82708 66.84267 66.85126 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 -0.740314 0.574836 0.505140 0.459107 -0.675957 0.332352 -0.800973 0.504660 0.318139 0.335177 -0.786242 0.340850 -0.727472 0.316314 0.399617 -0.628589 0.318679 0.318207 -0.798543 0.402042 0.407015 0.990971 -0.466669 -0.434958 -0.463389 -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 0.844322 -0.025466 -0.465796 0.013715 -0.011541 0.008298 0.010514 0.990971 -0.466669 -0.434958 -0.463389 -0.00000 3.21819990e-01 1.06298703e+00 9.78507325e-01 9.53699329e+01 -9.53062349e-02 9.45314964e+01 -3.06682347e-01 -1.73320311e+00 9.03030120e+01 -16.2579 -0.0013 -0.0011 0.0011 7.9562 8.9441 15.9584 31.1003 38.6391 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 5.7459 31.0327 38.6331 44.5901 49.1251 68.9173 75.0002 87.5860 107.6283 138.1168 155.3999 176.0499 193.8489 218.4820 224.7639 228.8383 249.0900 254.5694 266.2117 273.9075 300.0251 326.9127 331.0449 361.0047 365.7289 400.0232 410.8240 435.8114 464.5787 490.1286 498.3473 512.6964 529.6243 564.7432 591.1216 671.5571 741.1311 746.3264 780.3464 848.5085 867.0924 905.2154 952.8633 960.2146 1012.7393 1021.9575 1135.5547 1345.7581 1597.6775 1601.5564 1609.6253 1627.8730 1656.8537 1715.2360 1766.1178 2338.8522 2801.6961 2929.7833 3144.5643 3429.9396 3482.8616 3505.2472 3642.6656 3687.2133 3807.4308 3817.6521 3819.4174 3830.3078 3833.6337 8.8367 6.7789 7.8747 5.8796 4.9113 5.7172 7.1306 6.4476 7.0109 5.7969 7.0586 7.4021 5.8011 5.7546 2.0148 1.8466 1.4180 2.3286 1.2706 3.4355 1.1201 3.2884 3.1690 5.1105 1.2080 1.2129 1.0706 1.6899 1.0497 5.5614 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0727046 5.769E-9 1.069E-4 0.1847722 0.205964 -859.8667406 -859.8657964 -859.940204 -9.7097979,7.2995036,2.4102943,8.0678529,-0.3095313,1.7681977 C01 [X(B1F3H14O7)] 0.5701492 0.3216461 1.3275767 -1.5578326 0.088814 -0.0605495 0.0949898 -1.2158406 0.1124835 -0.0376227 0.1114368 -0.77721 1.6078567 -0.4451641 -0.2620763 -0.4289324 0.4973795 0.0980379 -0.3006348 0.1154442 0.4493569 0.5053938 -0.313515 0.2394414 -0.3310668 0.9981298 -0.4374469 0.2622212 -0.4403678 0.7490391 0.3867293 0.1675917 0.0260579 0.1472012 1.1440751 0.3194948 0.0112114 0.3377391 0.5163458 -0.740834 0.1468306 -0.0725467 0.1390697 -0.7829412 0.0236465 -0.0494201 0.025908 -1.1024226 0.4770762 -0.1356754 -0.1045747 -0.1915103 0.5030012 0.0866743 -0.1282187 0.0691436 0.5221168 -1.0763809 -0.0727702 -0.3207376 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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:.5592,1.5279,1.6159;1.5005,1.2075,1.3082;.2642,2.306,1.0368;2.7624,-.1805,.5444;1.3263,-1.4574,-2.4975;.5576,-.9795,-2.1441;-1.2636,-.2035,.9794;-.1193,.7975,1.4251;.9733,-2.2999,-2.8101;-1.9801,-.198,1.6275;2.8411,.7623,.86;3.4577,.7428,1.6032;.2941,-2.4559,1.497;-.1327,-3.2328,1.1153;-.3012,-1.7068,1.2836;-.4745,3.3644,.0941;-1.1998,2.8012,-.2311;.0621,3.5636,-.6846;2.526,-1.7553,.0097;2.1731,-1.6892,-.903;1.7581,-2.0566,.5441;-1.7455,.0714,-.368;-.6134,.0954,-1.2261;-2.6602,-.9,-.8139;-2.3773,1.3535,-.4413; 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:.5592,1.5279,1.6159;1.5005,1.2075,1.3082;.2642,2.306,1.0368;2.7624,-.1805,.5444;1.3263,-1.4574,-2.4975;.5576,-.9795,-2.1441;-1.2636,-.2035,.9794;-.1193,.7975,1.4251;.9733,-2.2999,-2.8101;-1.9801,-.198,1.6275;2.8411,.7623,.86;3.4577,.7428,1.6032;.2941,-2.4559,1.497;-.1327,-3.2328,1.1153;-.3012,-1.7068,1.2836;-.4745,3.3644,.0941;-1.1998,2.8012,-.2311;.0621,3.5636,-.6846;2.526,-1.7553,.0097;2.1731,-1.6892,-.903;1.7581,-2.0566,.5441;-1.7455,.0714,-.368;-.6134,.0954,-1.2261;-2.6602,-.9,-.8139;-2.3773,1.3535,-.4413; 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/ CONF139 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 51 798.4139518611 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) -0.0248163285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.040831 0.000000 1.013731 1.675893 0.000000 2.986777 2.025458 3.558938 0.000000 5.140080 4.649263 5.270918 3.598026 0.000000 4.519329 4.194089 4.582419 3.567516 0.971699 0.000000 2.593386 3.120822 2.938536 4.049512 4.513201 3.698008 0.000000 1.015000 1.674985 1.604116 3.168056 4.749929 4.044190 1.584369 0.000000 5.866196 5.435065 6.042775 4.352560 0.965448 1.536134 4.874274 5.359542 0.000000 3.070395 3.767284 3.414069 4.864681 5.434562 4.612569 0.966158 2.120088 5.729964 0.000000 2.522813 1.482013 3.009101 0.997302 4.300480 4.155998 4.218486 3.014078 5.131714 4.975493 0.000000 3.003019 2.033183 3.600430 1.567486 5.118529 5.041712 4.855486 3.581902 5.908197 5.518715 0.965918 0.000000 3.994374 3.861557 4.784114 3.489593 4.244857 3.937873 2.787035 3.280367 4.363099 3.207360 4.153231 4.500114 0.000000 4.836676 4.735067 5.553476 4.245444 4.281686 4.022072 3.236308 4.042218 4.183494 3.589569 4.986869 5.379046 0.965133 0.000000 3.363626 3.426354 4.059890 3.501629 4.124069 3.607725 1.810718 2.514911 4.328308 2.283333 4.018637 4.497968 0.980315 1.544441 0.000000 2.599382 3.166466 1.598311 4.821450 5.762740 4.994421 3.759845 2.913149 6.527967 4.160411 4.283763 4.961106 6.036088 6.684452 5.211702 0.000000 2.850699 3.492921 1.999018 5.018997 5.445451 4.587074 3.240031 2.815167 6.115043 3.613708 4.655747 5.412383 5.731918 6.273745 4.839821 0.974154 0.000000 3.111760 3.404560 2.141427 4.777034 5.485936 4.797456 4.326399 3.483520 6.303054 4.864819 4.237419 4.972031 6.406824 7.033349 5.637636 0.966448 1.542462 0.000000 4.150616 3.393560 4.760744 1.679827 2.795362 3.019122 4.208255 3.939307 3.264717 5.034632 2.675912 3.106090 2.772021 3.236304 3.101276 5.934759 5.890728 5.902845 0.000000 4.393064 3.705778 4.834052 2.172163 1.820243 2.157249 4.190639 4.105981 2.334383 5.086856 3.092565 3.720977 3.142970 3.431097 3.302021 5.791604 5.656045 5.665326 0.980756 0.000000 3.928703 3.362255 4.637500 2.127994 3.130029 3.134928 3.571284 3.528022 3.453356 4.313044 3.036221 3.441919 1.791829 2.298838 2.215788 5.879968 5.740022 5.997727 0.982868 1.549612 0.000000 3.371724 3.825776 3.317441 4.606136 4.038307 3.092423 1.457121 2.527225 4.356407 2.027218 4.798075 5.604408 3.745027 3.964645 2.824140 3.559872 2.787165 3.945017 4.660968 4.329063 4.199419 0.000000 3.391742 3.482544 3.282924 3.821872 2.791088 1.835587 2.318740 2.786806 3.280838 3.177627 4.090223 4.999813 3.840353 4.097558 3.105538 3.528244 2.941929 3.574626 3.848136 3.324715 3.659092 1.420759 0.000000 4.707678 5.124014 4.717470 5.636162 4.363193 3.482801 2.377202 3.788183 4.375685 2.629696 5.985669 6.780050 4.060651 3.943548 3.258118 4.877086 4.021273 5.229795 5.320323 4.898056 4.764753 1.406754 2.312990 0.000000 3.589619 4.256689 3.173238 5.453571 5.083947 4.117836 2.383934 2.981812 5.494116 2.616287 5.410604 6.212949 5.040369 5.338100 4.080617 2.819733 1.877903 3.300683 5.823293 5.493416 5.449930 1.431273 2.304413 2.301516 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:-.3462,2.0745,.8911;.5897,2.2139,.4576;-1.0661,2.2766,.2065;2.3965,1.543,-.1652;1.8734,-1.3674,-2.2149;.9854,-1.2788,-1.8304;-.8185,-.4445,1.2881;-.4695,1.0903,1.1066;2.0739,-2.3104,-2.1631;-1.374,-.5682,2.0688;1.9158,2.4168,-.1723;2.4536,3.0199,.3568;1.7873,-1.1077,2.0211;1.8869,-2.0676,2.0091;.8568,-.9443,1.7594;-2.3234,2.3117,-.7796;-2.5884,1.3759,-.7248;-2.0389,2.4428,-1.6939;3.1147,.0248,-.1329;2.7554,-.4693,-.9001;2.6945,-.4013,.6468;-1.4221,-1.0198,.0931;-.5573,-.7349,-.9975;-1.6036,-2.4102,.2061;-2.6913,-.4203,-.1868; 0.7043414 0.5458589 0.4343098 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= 1.94D-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 -860.072704641091 -860.072704641 1 8.572745479032e+02 -3.636141294046e+03 1.120393394351e+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. PT66.100S Tue Apr 25 09:38:47 2023 -24.64836 -24.64607 -24.64084 -19.17726 -19.14351 -19.13553 -19.13316 -19.13079 -19.12550 -19.11408 -6.85903 -1.20024 -1.15822 -1.15399 -1.08194 -1.03081 -1.02530 -1.02211 -1.01888 -1.00948 -0.99517 -0.58326 -0.58063 -0.57210 -0.55041 -0.54160 -0.53969 -0.53538 -0.52558 -0.52400 -0.50302 -0.49563 -0.44747 -0.43395 -0.42677 -0.42149 -0.41392 -0.40840 -0.40487 -0.39983 -0.39362 -0.38873 -0.38429 -0.37205 -0.36530 -0.34371 -0.33822 -0.33060 -0.32635 -0.32280 -0.31854 -0.00670 0.01962 0.02370 0.02845 0.05801 0.06944 0.07873 0.09290 0.10251 0.11786 0.12147 0.12873 0.13126 0.13590 0.14103 0.15091 0.15863 0.16451 0.16697 0.17563 0.17744 0.18454 0.19526 0.19813 0.20222 0.21042 0.21123 0.22638 0.23076 0.23402 0.23854 0.24784 0.25621 0.25891 0.26313 0.26990 0.27295 0.28239 0.28508 0.28860 0.29177 0.29552 0.29957 0.30712 0.31125 0.31930 0.33002 0.33631 0.34165 0.36575 0.36803 0.37544 0.39002 0.39833 0.41286 0.42741 0.44300 0.46013 0.47751 0.49288 0.49944 0.50049 0.52108 0.52913 0.53644 0.53656 0.54402 0.55634 0.57344 0.57690 0.58984 0.60112 0.61331 0.63928 0.64138 0.65442 0.66165 0.68307 0.69485 0.77111 0.93361 0.94989 0.95592 0.96006 0.97627 0.98064 0.99131 0.99960 1.00746 1.01449 1.03211 1.03671 1.04749 1.05643 1.06720 1.07783 1.08907 1.09274 1.10539 1.12575 1.14709 1.15707 1.19294 1.21204 1.21840 1.23989 1.25179 1.27596 1.29294 1.30406 1.31352 1.31987 1.32798 1.33677 1.35455 1.36041 1.36758 1.37905 1.38741 1.39200 1.40228 1.40667 1.41080 1.42328 1.43806 1.45299 1.47427 1.47974 1.49665 1.50008 1.51154 1.52157 1.56212 1.57726 1.59015 1.60701 1.62989 1.63770 1.65290 1.65826 1.70839 1.71683 1.72821 1.74189 1.76903 1.77504 1.80756 1.88243 1.88583 1.93805 1.99521 2.01237 2.01496 2.02722 2.03973 2.05323 2.09268 2.15304 2.20831 2.22266 2.25092 2.26762 2.29664 2.30475 2.33768 2.37383 2.38865 2.42412 2.46099 2.50931 2.58216 2.59272 2.61998 2.63903 2.68733 2.69509 2.71080 2.72140 2.76101 2.77818 2.79903 2.80855 2.83916 2.87321 3.08515 3.08735 3.09790 3.10226 3.11283 3.11587 3.12269 3.14293 3.15651 3.15983 3.18279 3.20858 3.22047 3.26942 3.28861 3.30401 3.31899 3.32187 3.33127 3.35310 3.49706 3.51574 3.67320 3.67816 3.71612 3.72568 3.75461 3.78449 3.80377 3.81024 3.81225 3.83558 3.84847 3.86455 3.86584 3.88295 3.89431 3.89960 3.91037 3.91628 3.93546 3.94073 3.96554 3.96660 4.09396 4.21995 4.24291 4.36701 4.64056 4.68163 4.97158 4.98126 5.00685 5.01833 5.03308 5.09786 5.16727 5.32617 5.36883 5.37692 5.39110 5.40076 5.45237 5.54838 5.61632 5.64300 5.65492 5.67575 5.70128 5.73591 5.78227 6.31879 6.33121 6.34985 6.39418 6.42473 6.45969 6.50954 6.61276 6.68038 14.55494 49.86138 49.87728 49.89236 49.90644 49.91041 49.95785 49.97111 66.82708 66.84267 66.85126 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 -0.740314 0.574836 0.505140 0.459107 -0.675955 0.332351 -0.800975 0.504661 0.318138 0.335178 -0.786242 0.340850 -0.727470 0.316313 0.399616 -0.628591 0.318680 0.318208 -0.798543 0.402042 0.407015 0.990972 -0.466669 -0.434958 -0.463388 -0.00000 0.8180 2.7018 2.4871 3.7623 -86.4054 -58.6303 -67.5990 -7.3500 2.0274 -1.8047 -15.5272 12.2479 3.2792 -7.3500 2.0274 -1.8047 -18.0538 5.5855 6.6083 63.7988 5.3642 7.9041 -36.4811 -2.7534 -4.8939 21.2889 -1815.1207 -989.1708 -646.1195 32.7420 13.6164 -8.5868 22.6304 3.9174 -37.6352 -384.9069 -350.1242 -216.8009 16.3149 40.7284 -25.9099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF139water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0727046 RMSD=9.076e-09 Dipole=0.5701506,0.321646,1.3275764 Quadrupole=-9.7097872,7.2994877,2.4102995,8.0678443,-0.3095288,1.7681839 PG=C01 [X(B1F3H14O7)] 0 0.5591907153 1.5279185417 1.6158521213 0 1.5004834228 1.2075443817 1.3081879765 0 0.2641693143 2.3059547413 1.0368244874 0 2.7623880524 -0.1804926496 0.5443618608 0 1.3263281375 -1.4573951332 -2.4975196643 0 0.5576242579 -0.9795038484 -2.1440895162 0 -1.2636214652 -0.2035374824 0.9794024614 0 -0.1193282093 0.7975334194 1.4251320572 0 0.9733067076 -2.2998815211 -2.810061452 0 -1.980146574 -0.1980465686 1.6274934694 0 2.8410790166 0.7622756718 0.8599671327 0 3.4577273163 0.7427763293 1.6031777259 0 0.2941282695 -2.4558792141 1.4970273185 0 -0.1326927891 -3.2327674378 1.1152556165 0 -0.301151958 -1.706801457 1.2836243588 0 -0.4745156854 3.3643797243 0.0941259117 0 -1.1997547675 2.8011736908 -0.2311492737 0 0.0621082989 3.5636060106 -0.6845681463 0 2.5259789831 -1.7553141627 0.0096963493 0 2.173077118 -1.6892047954 -0.9029772201 0 1.758097016 -2.0565948036 0.5441275219 0 -1.7454569392 0.0713800939 -0.3679868343 0 -0.6133966338 0.0954145127 -1.2261343127 0 -2.6601505482 -0.8999516731 -0.813863228 0 -2.3773323399 1.3535280267 -0.4412786574 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:.5592,1.5279,1.6159;1.5005,1.2075,1.3082;.2642,2.306,1.0368;2.7624,-.1805,.5444;1.3263,-1.4574,-2.4975;.5576,-.9795,-2.1441;-1.2636,-.2035,.9794;-.1193,.7975,1.4251;.9733,-2.2999,-2.8101;-1.9801,-.198,1.6275;2.8411,.7623,.86;3.4577,.7428,1.6032;.2941,-2.4559,1.497;-.1327,-3.2328,1.1153;-.3012,-1.7068,1.2836;-.4745,3.3644,.0941;-1.1998,2.8012,-.2311;.0621,3.5636,-.6846;2.526,-1.7553,.0097;2.1731,-1.6892,-.903;1.7581,-2.0566,.5441;-1.7455,.0714,-.368;-.6134,.0954,-1.2261;-2.6602,-.9,-.8139;-2.3773,1.3535,-.4413; 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/ CONF139 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 51 798.4139518611 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) -0.0248163285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.040831 0.000000 1.013731 1.675893 0.000000 2.986777 2.025458 3.558938 0.000000 5.140080 4.649263 5.270918 3.598026 0.000000 4.519329 4.194089 4.582419 3.567516 0.971699 0.000000 2.593386 3.120822 2.938536 4.049512 4.513201 3.698008 0.000000 1.015000 1.674985 1.604116 3.168056 4.749929 4.044190 1.584369 0.000000 5.866196 5.435065 6.042775 4.352560 0.965448 1.536134 4.874274 5.359542 0.000000 3.070395 3.767284 3.414069 4.864681 5.434562 4.612569 0.966158 2.120088 5.729964 0.000000 2.522813 1.482013 3.009101 0.997302 4.300480 4.155998 4.218486 3.014078 5.131714 4.975493 0.000000 3.003019 2.033183 3.600430 1.567486 5.118529 5.041712 4.855486 3.581902 5.908197 5.518715 0.965918 0.000000 3.994374 3.861557 4.784114 3.489593 4.244857 3.937873 2.787035 3.280367 4.363099 3.207360 4.153231 4.500114 0.000000 4.836676 4.735067 5.553476 4.245444 4.281686 4.022072 3.236308 4.042218 4.183494 3.589569 4.986869 5.379046 0.965133 0.000000 3.363626 3.426354 4.059890 3.501629 4.124069 3.607725 1.810718 2.514911 4.328308 2.283333 4.018637 4.497968 0.980315 1.544441 0.000000 2.599382 3.166466 1.598311 4.821450 5.762740 4.994421 3.759845 2.913149 6.527967 4.160411 4.283763 4.961106 6.036088 6.684452 5.211702 0.000000 2.850699 3.492921 1.999018 5.018997 5.445451 4.587074 3.240031 2.815167 6.115043 3.613708 4.655747 5.412383 5.731918 6.273745 4.839821 0.974154 0.000000 3.111760 3.404560 2.141427 4.777034 5.485936 4.797456 4.326399 3.483520 6.303054 4.864819 4.237419 4.972031 6.406824 7.033349 5.637636 0.966448 1.542462 0.000000 4.150616 3.393560 4.760744 1.679827 2.795362 3.019122 4.208255 3.939307 3.264717 5.034632 2.675912 3.106090 2.772021 3.236304 3.101276 5.934759 5.890728 5.902845 0.000000 4.393064 3.705778 4.834052 2.172163 1.820243 2.157249 4.190639 4.105981 2.334383 5.086856 3.092565 3.720977 3.142970 3.431097 3.302021 5.791604 5.656045 5.665326 0.980756 0.000000 3.928703 3.362255 4.637500 2.127994 3.130029 3.134928 3.571284 3.528022 3.453356 4.313044 3.036221 3.441919 1.791829 2.298838 2.215788 5.879968 5.740022 5.997727 0.982868 1.549612 0.000000 3.371724 3.825776 3.317441 4.606136 4.038307 3.092423 1.457121 2.527225 4.356407 2.027218 4.798075 5.604408 3.745027 3.964645 2.824140 3.559872 2.787165 3.945017 4.660968 4.329063 4.199419 0.000000 3.391742 3.482544 3.282924 3.821872 2.791088 1.835587 2.318740 2.786806 3.280838 3.177627 4.090223 4.999813 3.840353 4.097558 3.105538 3.528244 2.941929 3.574626 3.848136 3.324715 3.659092 1.420759 0.000000 4.707678 5.124014 4.717470 5.636162 4.363193 3.482801 2.377202 3.788183 4.375685 2.629696 5.985669 6.780050 4.060651 3.943548 3.258118 4.877086 4.021273 5.229795 5.320323 4.898056 4.764753 1.406754 2.312990 0.000000 3.589619 4.256689 3.173238 5.453571 5.083947 4.117836 2.383934 2.981812 5.494116 2.616287 5.410604 6.212949 5.040369 5.338100 4.080617 2.819733 1.877903 3.300683 5.823293 5.493416 5.449930 1.431273 2.304413 2.301516 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:-.3462,2.0745,.8911;.5897,2.2139,.4576;-1.0661,2.2766,.2065;2.3965,1.543,-.1652;1.8734,-1.3674,-2.2149;.9854,-1.2788,-1.8304;-.8185,-.4445,1.2881;-.4695,1.0903,1.1066;2.0739,-2.3104,-2.1631;-1.374,-.5682,2.0688;1.9158,2.4168,-.1723;2.4536,3.0199,.3568;1.7873,-1.1077,2.0211;1.8869,-2.0676,2.0091;.8568,-.9443,1.7594;-2.3234,2.3117,-.7796;-2.5884,1.3759,-.7248;-2.0389,2.4428,-1.6939;3.1147,.0248,-.1329;2.7554,-.4693,-.9001;2.6945,-.4013,.6468;-1.4221,-1.0198,.0931;-.5573,-.7349,-.9975;-1.6036,-2.4102,.2061;-2.6913,-.4203,-.1868; 0.7043414 0.5458589 0.4343098 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= 1.94D-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 -860.072704641090 -860.072704641 1 8.572745479033e+02 -3.636141294046e+03 1.120393394351e+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 7.7289 160.42 0.0441 0.000 50 52 -0.33037 51 52 0.58079 51 53 -0.11970 -859.788671911 2 Singlet-A 7.7512 159.96 0.0286 0.000 50 52 0.57316 50 53 -0.14255 51 52 0.34547 3 Singlet-A 7.8599 157.74 0.0604 0.000 49 52 0.64325 49 53 -0.15853 49 54 -0.17196 50 52 -0.10526 4 Singlet-A 7.9230 156.49 0.0470 0.000 48 52 0.67916 48 54 0.10531 5 Singlet-A 8.2145 150.93 0.0801 0.000 46 52 0.18017 46 53 0.14911 47 52 0.62241 47 53 0.15930 6 Singlet-A 8.3752 148.04 0.0327 0.000 46 52 0.62047 46 53 0.12084 47 52 -0.20143 47 53 0.10135 7 Singlet-A 8.5883 144.36 0.0067 0.000 50 53 -0.19556 51 52 0.15743 51 53 0.61943 51 54 0.17146 8 Singlet-A 8.6326 143.62 0.0104 0.000 50 52 0.18889 50 53 0.59819 51 53 0.15330 51 54 0.21301 9 Singlet-A 8.6836 142.78 0.0264 0.000 49 52 0.25700 49 53 0.50889 49 54 0.30309 49 55 0.16013 49 57 0.10225 50 54 -0.14175 10 Singlet-A 8.6976 142.55 0.0192 0.000 50 53 -0.16815 51 53 -0.24466 51 54 0.60978 51 56 -0.10087 11 Singlet-A 8.7806 141.20 0.0062 0.000 48 53 0.18610 48 54 0.27530 49 54 0.10119 50 54 0.57433 12 Singlet-A 8.8011 140.87 0.0141 0.000 48 54 0.14499 51 54 0.11221 51 55 0.64426 51 56 0.14929 13 Singlet-A 8.8313 140.39 0.0016 0.000 48 53 0.60772 48 54 0.16948 50 54 -0.26931 14 Singlet-A 8.8446 140.18 0.0073 0.000 48 53 -0.26289 48 54 0.55355 48 55 0.11936 50 54 -0.18659 51 55 -0.16697 15 Singlet-A 8.8803 139.62 0.0245 0.000 45 52 0.52022 49 53 -0.28056 49 54 0.33282 50 54 -0.12158 16 Singlet-A 8.8842 139.56 0.0374 0.000 45 52 -0.42887 49 53 -0.29794 49 54 0.43308 17 Singlet-A 8.9194 139.01 0.0045 0.000 48 55 0.10129 50 55 0.67072 18 Singlet-A 8.9954 137.83 0.0172 0.000 46 52 -0.19008 46 53 0.26307 47 52 -0.18885 47 53 0.51230 47 54 -0.21140 48 55 0.12219 19 Singlet-A 9.0343 137.24 0.0168 0.000 44 52 -0.12896 47 53 -0.10759 48 55 0.48330 49 54 -0.12790 49 55 0.40236 20 Singlet-A 9.0404 137.14 0.0101 0.000 48 55 -0.41665 49 54 -0.15941 49 55 0.49615 PT3206.900S Tue Apr 25 09:45:30 2023 -24.64836 -24.64607 -24.64084 -19.17726 -19.14351 -19.13553 -19.13316 -19.13079 -19.12550 -19.11408 -6.85903 -1.20024 -1.15822 -1.15399 -1.08194 -1.03081 -1.02530 -1.02211 -1.01888 -1.00948 -0.99517 -0.58326 -0.58063 -0.57210 -0.55041 -0.54160 -0.53969 -0.53538 -0.52558 -0.52400 -0.50302 -0.49563 -0.44747 -0.43395 -0.42677 -0.42149 -0.41392 -0.40840 -0.40487 -0.39983 -0.39362 -0.38873 -0.38429 -0.37205 -0.36530 -0.34371 -0.33822 -0.33060 -0.32635 -0.32280 -0.31854 -0.00670 0.01962 0.02370 0.02845 0.05801 0.06944 0.07873 0.09290 0.10251 0.11786 0.12147 0.12873 0.13126 0.13590 0.14103 0.15091 0.15863 0.16451 0.16697 0.17563 0.17744 0.18454 0.19526 0.19813 0.20222 0.21042 0.21123 0.22638 0.23076 0.23402 0.23854 0.24784 0.25621 0.25891 0.26313 0.26990 0.27295 0.28239 0.28508 0.28860 0.29177 0.29552 0.29957 0.30712 0.31125 0.31930 0.33002 0.33631 0.34165 0.36575 0.36803 0.37544 0.39002 0.39833 0.41286 0.42741 0.44300 0.46013 0.47751 0.49288 0.49944 0.50049 0.52108 0.52913 0.53644 0.53656 0.54402 0.55634 0.57344 0.57690 0.58984 0.60112 0.61331 0.63928 0.64138 0.65442 0.66165 0.68307 0.69485 0.77111 0.93361 0.94989 0.95592 0.96006 0.97627 0.98064 0.99131 0.99960 1.00746 1.01449 1.03211 1.03671 1.04749 1.05643 1.06720 1.07783 1.08907 1.09274 1.10539 1.12575 1.14709 1.15707 1.19294 1.21204 1.21840 1.23989 1.25179 1.27596 1.29294 1.30406 1.31352 1.31987 1.32798 1.33677 1.35455 1.36041 1.36758 1.37905 1.38741 1.39200 1.40228 1.40667 1.41080 1.42328 1.43806 1.45299 1.47427 1.47974 1.49665 1.50008 1.51154 1.52157 1.56212 1.57726 1.59015 1.60701 1.62989 1.63770 1.65290 1.65826 1.70839 1.71683 1.72821 1.74189 1.76903 1.77504 1.80756 1.88243 1.88583 1.93805 1.99521 2.01237 2.01496 2.02722 2.03973 2.05323 2.09268 2.15304 2.20831 2.22266 2.25092 2.26762 2.29664 2.30475 2.33768 2.37383 2.38865 2.42412 2.46099 2.50931 2.58216 2.59272 2.61998 2.63903 2.68733 2.69509 2.71080 2.72140 2.76101 2.77818 2.79903 2.80855 2.83916 2.87321 3.08515 3.08735 3.09790 3.10226 3.11283 3.11587 3.12269 3.14293 3.15651 3.15983 3.18279 3.20858 3.22047 3.26942 3.28861 3.30401 3.31899 3.32187 3.33127 3.35310 3.49706 3.51574 3.67320 3.67816 3.71612 3.72568 3.75461 3.78449 3.80377 3.81024 3.81225 3.83558 3.84847 3.86455 3.86584 3.88295 3.89431 3.89960 3.91037 3.91628 3.93546 3.94073 3.96554 3.96660 4.09396 4.21995 4.24291 4.36701 4.64056 4.68163 4.97158 4.98126 5.00685 5.01833 5.03308 5.09786 5.16727 5.32617 5.36883 5.37692 5.39110 5.40076 5.45237 5.54838 5.61632 5.64300 5.65492 5.67575 5.70128 5.73591 5.78227 6.31879 6.33121 6.34985 6.39418 6.42473 6.45969 6.50954 6.61276 6.68038 14.55494 49.86138 49.87728 49.89236 49.90644 49.91041 49.95785 49.97111 66.82708 66.84267 66.85126 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 -0.740314 0.574836 0.505140 0.459107 -0.675955 0.332351 -0.800975 0.504661 0.318138 0.335178 -0.786242 0.340850 -0.727470 0.316313 0.399616 -0.628591 0.318680 0.318208 -0.798543 0.402042 0.407015 0.990972 -0.466669 -0.434958 -0.463388 0.00000 0.8180 2.7018 2.4871 3.7623 -86.4054 -58.6303 -67.5990 -7.3500 2.0274 -1.8047 -15.5272 12.2479 3.2792 -7.3500 2.0274 -1.8047 -18.0538 5.5855 6.6083 63.7988 5.3642 7.9041 -36.4811 -2.7534 -4.8939 21.2889 -1815.1207 -989.1708 -646.1195 32.7420 13.6164 -8.5868 22.6304 3.9174 -37.6352 -384.9069 -350.1242 -216.8009 16.3149 40.7284 -25.9099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF139 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0727046 RMSD=9.076e-09 PG=C01 [X(B1F3H14O7)] 0 0.5591907153 1.5279185417 1.6158521213 0 1.5004834228 1.2075443817 1.3081879765 0 0.2641693143 2.3059547413 1.0368244874 0 2.7623880524 -0.1804926496 0.5443618608 0 1.3263281375 -1.4573951332 -2.4975196643 0 0.5576242579 -0.9795038484 -2.1440895162 0 -1.2636214652 -0.2035374824 0.9794024614 0 -0.1193282093 0.7975334194 1.4251320572 0 0.9733067076 -2.2998815211 -2.810061452 0 -1.980146574 -0.1980465686 1.6274934694 0 2.8410790166 0.7622756718 0.8599671327 0 3.4577273163 0.7427763293 1.6031777259 0 0.2941282695 -2.4558792141 1.4970273185 0 -0.1326927891 -3.2327674378 1.1152556165 0 -0.301151958 -1.706801457 1.2836243588 0 -0.4745156854 3.3643797243 0.0941259117 0 -1.1997547675 2.8011736908 -0.2311492737 0 0.0621082989 3.5636060106 -0.6845681463 0 2.5259789831 -1.7553141627 0.0096963493 0 2.173077118 -1.6892047954 -0.9029772201 0 1.758097016 -2.0565948036 0.5441275219 0 -1.7454569392 0.0713800939 -0.3679868343 0 -0.6133966338 0.0954145127 -1.2261343127 0 -2.6601505482 -0.8999516731 -0.813863228 0 -2.3773323399 1.3535280267 -0.4412786574 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:.5592,1.5279,1.6159;1.5005,1.2075,1.3082;.2642,2.306,1.0368;2.7624,-.1805,.5444;1.3263,-1.4574,-2.4975;.5576,-.9795,-2.1441;-1.2636,-.2035,.9794;-.1193,.7975,1.4251;.9733,-2.2999,-2.8101;-1.9801,-.198,1.6275;2.8411,.7623,.86;3.4577,.7428,1.6032;.2941,-2.4559,1.497;-.1327,-3.2328,1.1153;-.3012,-1.7068,1.2836;-.4745,3.3644,.0941;-1.1998,2.8012,-.2311;.0621,3.5636,-.6846;2.526,-1.7553,.0097;2.1731,-1.6892,-.903;1.7581,-2.0566,.5441;-1.7455,.0714,-.368;-.6134,.0954,-1.2261;-2.6602,-.9,-.8139;-2.3773,1.3535,-.4413; 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/ CONF139 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 51 798.4139518611 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) -0.0248163285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.040831 0.000000 1.013731 1.675893 0.000000 2.986777 2.025458 3.558938 0.000000 5.140080 4.649263 5.270918 3.598026 0.000000 4.519329 4.194089 4.582419 3.567516 0.971699 0.000000 2.593386 3.120822 2.938536 4.049512 4.513201 3.698008 0.000000 1.015000 1.674985 1.604116 3.168056 4.749929 4.044190 1.584369 0.000000 5.866196 5.435065 6.042775 4.352560 0.965448 1.536134 4.874274 5.359542 0.000000 3.070395 3.767284 3.414069 4.864681 5.434562 4.612569 0.966158 2.120088 5.729964 0.000000 2.522813 1.482013 3.009101 0.997302 4.300480 4.155998 4.218486 3.014078 5.131714 4.975493 0.000000 3.003019 2.033183 3.600430 1.567486 5.118529 5.041712 4.855486 3.581902 5.908197 5.518715 0.965918 0.000000 3.994374 3.861557 4.784114 3.489593 4.244857 3.937873 2.787035 3.280367 4.363099 3.207360 4.153231 4.500114 0.000000 4.836676 4.735067 5.553476 4.245444 4.281686 4.022072 3.236308 4.042218 4.183494 3.589569 4.986869 5.379046 0.965133 0.000000 3.363626 3.426354 4.059890 3.501629 4.124069 3.607725 1.810718 2.514911 4.328308 2.283333 4.018637 4.497968 0.980315 1.544441 0.000000 2.599382 3.166466 1.598311 4.821450 5.762740 4.994421 3.759845 2.913149 6.527967 4.160411 4.283763 4.961106 6.036088 6.684452 5.211702 0.000000 2.850699 3.492921 1.999018 5.018997 5.445451 4.587074 3.240031 2.815167 6.115043 3.613708 4.655747 5.412383 5.731918 6.273745 4.839821 0.974154 0.000000 3.111760 3.404560 2.141427 4.777034 5.485936 4.797456 4.326399 3.483520 6.303054 4.864819 4.237419 4.972031 6.406824 7.033349 5.637636 0.966448 1.542462 0.000000 4.150616 3.393560 4.760744 1.679827 2.795362 3.019122 4.208255 3.939307 3.264717 5.034632 2.675912 3.106090 2.772021 3.236304 3.101276 5.934759 5.890728 5.902845 0.000000 4.393064 3.705778 4.834052 2.172163 1.820243 2.157249 4.190639 4.105981 2.334383 5.086856 3.092565 3.720977 3.142970 3.431097 3.302021 5.791604 5.656045 5.665326 0.980756 0.000000 3.928703 3.362255 4.637500 2.127994 3.130029 3.134928 3.571284 3.528022 3.453356 4.313044 3.036221 3.441919 1.791829 2.298838 2.215788 5.879968 5.740022 5.997727 0.982868 1.549612 0.000000 3.371724 3.825776 3.317441 4.606136 4.038307 3.092423 1.457121 2.527225 4.356407 2.027218 4.798075 5.604408 3.745027 3.964645 2.824140 3.559872 2.787165 3.945017 4.660968 4.329063 4.199419 0.000000 3.391742 3.482544 3.282924 3.821872 2.791088 1.835587 2.318740 2.786806 3.280838 3.177627 4.090223 4.999813 3.840353 4.097558 3.105538 3.528244 2.941929 3.574626 3.848136 3.324715 3.659092 1.420759 0.000000 4.707678 5.124014 4.717470 5.636162 4.363193 3.482801 2.377202 3.788183 4.375685 2.629696 5.985669 6.780050 4.060651 3.943548 3.258118 4.877086 4.021273 5.229795 5.320323 4.898056 4.764753 1.406754 2.312990 0.000000 3.589619 4.256689 3.173238 5.453571 5.083947 4.117836 2.383934 2.981812 5.494116 2.616287 5.410604 6.212949 5.040369 5.338100 4.080617 2.819733 1.877903 3.300683 5.823293 5.493416 5.449930 1.431273 2.304413 2.301516 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:-.3462,2.0745,.8911;.5897,2.2139,.4576;-1.0661,2.2766,.2065;2.3965,1.543,-.1652;1.8734,-1.3674,-2.2149;.9854,-1.2788,-1.8304;-.8185,-.4445,1.2881;-.4695,1.0903,1.1066;2.0739,-2.3104,-2.1631;-1.374,-.5682,2.0688;1.9158,2.4168,-.1723;2.4536,3.0199,.3568;1.7873,-1.1077,2.0211;1.8869,-2.0676,2.0091;.8568,-.9443,1.7594;-2.3234,2.3117,-.7796;-2.5884,1.3759,-.7248;-2.0389,2.4428,-1.6939;3.1147,.0248,-.1329;2.7554,-.4693,-.9001;2.6945,-.4013,.6468;-1.4221,-1.0198,.0931;-.5573,-.7349,-.9975;-1.6036,-2.4102,.2061;-2.6913,-.4203,-.1868; 0.7043414 0.5458589 0.4343098 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= 4.83D-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= 614 611 611 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078094409660 -860.113162857248 -0.035068447588 -860.113320474350 -0.000157617101 -860.113472961664 -0.000152487315 -860.113481492562 -0.000008530898 -860.113482395425 -0.000000902863 -860.113482421324 -0.000000025898 -860.113482431961 -0.000000010637 -860.113482432027 -0.000000000066 -860.113482432011 0.000000000016 -860.113482432 10 8.571560396058e+02 -3.636410111851e+03 1.120739942663e+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. PT1395.100S Tue Apr 25 09:48:25 2023 -24.64661 -24.64421 -24.63899 -19.17672 -19.14314 -19.13531 -19.13118 -19.13052 -19.12530 -19.11380 -6.84881 -1.19654 -1.15531 -1.15097 -1.08088 -1.02957 -1.02414 -1.02039 -1.01758 -1.00779 -0.99402 -0.58002 -0.57946 -0.57090 -0.54874 -0.54040 -0.53798 -0.53405 -0.52299 -0.52281 -0.50015 -0.49281 -0.44661 -0.43339 -0.42590 -0.42068 -0.41345 -0.40783 -0.40475 -0.39972 -0.39319 -0.38811 -0.38411 -0.37126 -0.36430 -0.34387 -0.33828 -0.33008 -0.32655 -0.32289 -0.31872 -0.00711 0.01880 0.02306 0.02779 0.05628 0.06758 0.07645 0.09105 0.09994 0.11576 0.11926 0.12621 0.12812 0.13311 0.13870 0.14867 0.15594 0.16256 0.16468 0.17211 0.17408 0.18126 0.19131 0.19592 0.19784 0.20448 0.20678 0.21771 0.22243 0.22533 0.23341 0.24213 0.24978 0.25025 0.25583 0.26262 0.26308 0.27010 0.27664 0.28021 0.28384 0.28701 0.29071 0.29527 0.30066 0.30816 0.31878 0.32647 0.33270 0.35268 0.36199 0.36790 0.38103 0.38858 0.39759 0.40571 0.42649 0.43146 0.43592 0.44635 0.45968 0.47357 0.48264 0.49137 0.49999 0.50290 0.50647 0.51825 0.52252 0.54044 0.54832 0.55130 0.55259 0.56697 0.58084 0.59186 0.59763 0.60309 0.61313 0.62397 0.63430 0.64174 0.64596 0.65235 0.67086 0.68467 0.69115 0.70333 0.71278 0.72525 0.74275 0.76424 0.77616 0.78215 0.79396 0.79753 0.81569 0.82206 0.82830 0.83266 0.84238 0.86121 0.86801 0.87462 0.88170 0.89708 0.90612 0.91193 0.91903 0.92681 0.94001 0.94633 0.95460 0.96796 0.98287 0.98617 0.99880 1.00188 1.01124 1.02100 1.02344 1.03551 1.04071 1.05838 1.07026 1.08046 1.08301 1.08885 1.09361 1.09691 1.10641 1.11658 1.12368 1.12984 1.14865 1.15289 1.16152 1.16885 1.17278 1.19268 1.19606 1.20593 1.21614 1.22539 1.23709 1.24141 1.24792 1.25381 1.26230 1.27296 1.28546 1.30171 1.30602 1.32624 1.33161 1.33643 1.34496 1.35290 1.36050 1.37218 1.38588 1.39202 1.41044 1.41129 1.42452 1.42986 1.43848 1.45443 1.47462 1.47723 1.48276 1.49446 1.51142 1.52126 1.52871 1.54251 1.54594 1.56070 1.57993 1.58886 1.60028 1.60534 1.62485 1.63892 1.64283 1.64763 1.65936 1.66553 1.68216 1.69930 1.70121 1.73837 1.75106 1.77151 1.78635 1.80235 1.82131 1.84667 1.85470 1.86798 1.89091 1.91524 1.93916 1.94578 1.99324 2.00064 2.02769 2.06289 2.08036 2.12531 2.19026 2.21217 2.22241 2.22856 2.25079 2.26384 2.27820 2.29261 2.32539 2.38184 2.39559 2.45094 2.53863 2.59141 2.60687 2.67204 2.69405 2.72504 2.73142 2.74137 2.74929 2.78109 2.79943 2.80287 2.81074 2.83844 2.84278 2.86431 2.88695 2.92833 2.96524 2.97894 3.04476 3.09868 3.12230 3.14987 3.16009 3.17101 3.19791 3.21197 3.22321 3.22889 3.28020 3.29427 3.29916 3.31455 3.31774 3.32572 3.33471 3.35330 3.37872 3.39739 3.40683 3.42836 3.43704 3.45474 3.45652 3.46465 3.48766 3.48936 3.51993 3.53138 3.53843 3.56400 3.57570 3.59307 3.61875 3.63141 3.64682 3.71183 3.73946 3.80449 3.83052 3.85153 3.91995 3.94004 3.96804 4.01172 4.01884 4.03638 4.04871 4.06153 4.09490 4.11089 4.14168 4.16214 4.17633 4.19421 4.21393 4.22355 4.26752 4.29382 4.29626 4.31167 4.31745 4.33551 4.34738 4.40945 4.43246 4.61011 4.61659 4.63047 4.64955 4.65632 4.66557 4.67134 4.67919 4.68353 4.69139 4.72203 4.73292 4.75283 4.75957 4.76704 4.79046 4.84321 4.86726 4.87688 4.88580 4.89174 4.90430 4.91148 4.92470 4.95524 4.96260 4.99904 5.01337 5.01942 5.03146 5.04203 5.04976 5.07187 5.08122 5.10885 5.11755 5.14941 5.15409 5.16152 5.17240 5.17983 5.19044 5.19626 5.21853 5.25732 5.27933 5.28296 5.29473 5.30510 5.32702 5.32839 5.34952 5.36858 5.37737 5.38754 5.40110 5.41885 5.42010 5.44327 5.44862 5.46431 5.47392 5.48694 5.50165 5.52106 5.53323 5.56221 5.56779 5.57778 5.59867 5.60107 5.61260 5.63033 5.64323 5.65472 5.68294 5.69442 5.71185 5.74718 5.75944 5.76430 5.79462 5.82413 5.84494 5.88926 5.89384 5.93558 5.95664 5.97031 6.12863 6.40241 6.44888 6.49956 6.51247 6.55219 6.58517 6.64691 6.65229 6.65852 6.66269 6.67082 6.70645 6.71768 6.73609 6.76567 6.79065 6.81850 6.86261 6.87834 6.92359 6.93219 6.93327 6.96780 6.97332 6.98992 7.00676 7.01180 7.02460 7.03928 7.05835 7.07683 7.10512 7.11776 7.14331 7.16988 7.24798 7.34490 7.36784 7.38478 7.42477 7.44482 7.65770 8.04968 8.08661 14.36277 14.36977 14.37964 14.38478 14.39152 14.39275 14.39523 14.39847 14.41362 14.42242 14.42362 14.43516 14.44550 14.45205 14.45408 14.46251 14.47055 14.48212 14.51152 14.53440 14.59946 14.66530 14.67090 14.67348 14.67785 14.68227 14.69282 14.83184 14.91889 14.99313 15.02943 15.06086 15.07331 15.07717 15.08164 16.00924 19.32881 19.34328 19.36327 19.36534 19.38077 19.39739 19.40615 19.42244 19.44560 19.46739 19.52525 19.55568 19.58122 19.62078 19.69539 49.99170 50.01708 50.02013 50.03759 50.05101 50.06436 50.17110 66.99699 67.06235 67.07507 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 -0.930278 0.692224 0.593798 0.550724 -0.757764 0.440625 -1.087530 0.655861 0.297370 0.304552 -0.885577 0.316492 -0.811451 0.292362 0.527799 -0.692563 0.375832 0.286231 -0.884466 0.439205 0.459102 1.307565 -0.511249 -0.476159 -0.502703 -0.00000 0.9156 3.0253 2.4561 4.0029 -85.0296 -58.1257 -66.8998 -7.3540 1.7529 -1.7621 -15.0113 11.8927 3.1186 -7.3540 1.7529 -1.7621 -15.7545 8.6553 6.3022 61.7837 6.4038 7.7360 -34.3768 -2.2097 -4.7278 20.7283 -1792.6332 -980.5439 -639.3336 31.1225 11.9588 -11.1013 21.9929 2.2231 -36.4814 -381.1540 -345.5795 -216.9584 16.4785 39.6738 -25.8714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF139 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1134824 RMSD=2.575e-09 Dipole=0.6719343,0.3982295,1.3675199 Quadrupole=-9.4689792,7.1914451,2.2775341,7.775639,-0.4616224,1.8461178 PG=C01 [X(B1F3H14O7)] 0 0.5591907153 1.5279185417 1.6158521213 0 1.5004834228 1.2075443817 1.3081879765 0 0.2641693143 2.3059547413 1.0368244874 0 2.7623880524 -0.1804926496 0.5443618608 0 1.3263281375 -1.4573951332 -2.4975196643 0 0.5576242579 -0.9795038484 -2.1440895162 0 -1.2636214652 -0.2035374824 0.9794024614 0 -0.1193282093 0.7975334194 1.4251320572 0 0.9733067076 -2.2998815211 -2.810061452 0 -1.980146574 -0.1980465686 1.6274934694 0 2.8410790166 0.7622756718 0.8599671327 0 3.4577273163 0.7427763293 1.6031777259 0 0.2941282695 -2.4558792141 1.4970273185 0 -0.1326927891 -3.2327674378 1.1152556165 0 -0.301151958 -1.706801457 1.2836243588 0 -0.4745156854 3.3643797243 0.0941259117 0 -1.1997547675 2.8011736908 -0.2311492737 0 0.0621082989 3.5636060106 -0.6845681463 0 2.5259789831 -1.7553141627 0.0096963493 0 2.173077118 -1.6892047954 -0.9029772201 0 1.758097016 -2.0565948036 0.5441275219 0 -1.7454569392 0.0713800939 -0.3679868343 0 -0.6133966338 0.0954145127 -1.2261343127 0 -2.6601505482 -0.8999516731 -0.813863228 0 -2.3773323399 1.3535280267 -0.4412786574