Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF22 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:.6993,1.483,1.3304;1.499,.7566,1.4173;.7876,1.9671,.4333;2.7769,-.426,.6461;.9928,.1909,-2.2099;.8767,.1408,-3.1647;-1.3861,-.0718,1.1414;-.1438,.9361,1.2642;.2456,-.2968,-1.8294;-2.0021,.1788,1.8394;2.4099,-.2571,1.5529;1.8189,-1.0222,1.7514;.4688,-2.1173,2.0174;.5055,-2.7071,1.2573;-.2449,-1.4945,1.7947;.8376,2.5917,-.9637;.876,1.7808,-1.52;-.0417,2.9555,-1.1171;3.3177,-.6338,-.9392;2.5274,-.3871,-1.4589;3.9393,.0861,-1.0869;-2.0676,-.3469,-.1224;-1.1843,-1.1022,-.9329;-3.2273,-1.0929,.0938;-2.3929,.8288,-.8084; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071847/Gau-20784.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071847/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF22 #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/ CONF22 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 5 7 7 7 9 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 20 8 10 22 23 12 13 14 15 17 18 20 21 23 24 25 1.0839 1.0232 1.0071 1.3696 1.5311 0.9927 1.6878 0.9631 0.9699 1.737 1.8036 1.6044 0.9641 1.4619 1.87 0.987 1.7586 0.9628 0.9731 0.9841 0.9639 0.9775 0.9625 1.417 1.3958 1.3995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 17 8 8 10 2 2 4 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 9 1 1 1 5 5 5 5 5 5 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 17 20 17 20 20 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 108.8899 105.0078 105.7588 105.6605 115.666 119.9128 104.6326 109.3288 100.6676 106.021 123.0463 112.1403 106.3379 101.2644 105.8623 103.4589 97.4602 103.8487 100.4262 105.6291 104.8782 102.0781 105.0083 104.583 107.7058 110.7358 111.9653 108.7583 108.1992 109.3794 121.4188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 11 5 5 1 1 11 1 5 11 5 5 2 3 4 8 9 12 17 20 2 3 4 8 9 12 17 20 11 16 19 7 23 13 16 19 11 16 19 7 23 13 16 19 5 4 3 5 1 5 2 1 5 4 3 5 1 5 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.8739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1726 175.882 177.3472 173.623 172.7121 168.9242 171.958 185.9009 174.4321 180.684 174.5017 178.8051 191.5388 180.7074 180.4135 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 20 20 6 6 9 9 17 17 6 17 20 2 2 4 4 2 2 12 12 8 8 8 10 10 10 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 7 7 7 7 7 7 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 13 13 13 13 19 19 19 19 22 22 22 22 22 22 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 3 18 4 21 4 21 4 21 22 22 22 14 15 14 15 20 21 20 21 23 24 25 23 24 25 9 9 9 124.4175 -102.6557 -121.7029 11.2238 -16.1864 -125.8595 95.9222 -13.7509 51.2833 159.3412 -59.7269 48.331 168.4357 60.7305 51.8435 -55.8617 -60.1879 -167.8931 -174.4315 78.002 -50.9521 -158.5186 57.6245 -49.942 -115.7533 6.4994 111.7506 113.7119 8.6302 5.6027 -99.479 -30.6693 77.695 75.6564 -175.9793 70.2457 -170.9505 -48.5884 -161.4265 -42.6226 79.7394 -77.0875 162.8505 44.1295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 804.6104899602 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= 1.39D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 30 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00219 0.00265 0.00283 0.00379 0.00474 0.00656 0.00771 0.00957 0.01064 0.01284 0.01640 0.02249 0.02412 0.02830 0.03231 0.03546 0.03632 0.03836 0.03932 0.04244 0.04632 0.04797 0.05503 0.05592 0.05672 0.06123 0.06339 0.06604 0.07002 0.07200 0.07383 0.07438 0.07686 0.08060 0.08370 0.08757 0.08950 0.09638 0.10111 0.10792 0.11315 0.11828 0.12758 0.14997 0.16592 0.17943 0.18524 0.19328 0.20413 0.31692 0.33498 0.37797 0.41323 0.41953 0.45860 0.46122 0.47649 0.49265 0.50358 0.50827 0.52216 0.54652 0.54758 0.54799 0.54911 0.54956 0.56813 1.63488 -7.41246377e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 1.97240 1.93223 1.91751 2.80762 2.93441 1.86501 3.31998 1.82493 1.84263 3.32652 3.40675 2.99542 1.82492 2.75716 3.39407 1.86021 3.40683 1.82423 1.85029 1.86193 1.82603 1.85364 1.82426 2.70376 2.66613 2.67480 1.89205 1.83837 1.87101 1.85194 2.07554 2.09473 1.80215 1.89410 1.72099 1.91788 2.00270 1.96037 1.84520 1.74045 1.84983 1.91622 1.71190 1.82949 1.78480 1.89940 1.84070 1.80706 1.91265 1.83514 1.86942 1.94741 1.95181 1.90229 1.88766 1.90354 2.12776 3.12905 3.09732 3.06311 3.08875 2.95445 3.05697 2.92832 3.02202 3.25551 3.11317 3.14178 3.04249 3.21958 3.39890 3.14671 3.07558 2.28874 -1.73605 -2.00670 0.25170 -0.27345 -2.17563 1.70546 -0.19673 0.94004 2.87690 -1.02106 0.91581 2.86397 0.90886 0.80704 -1.14808 -1.11640 -3.07152 -2.97894 1.31500 -0.84903 -2.83828 1.00604 -0.98321 -1.87508 0.34410 2.10958 2.10298 0.22600 0.23925 -1.63773 -0.47386 1.46390 1.34947 -2.99595 1.20968 -2.99298 -0.85553 -2.86653 -0.78601 1.35144 -1.67581 2.49800 0.43065 -0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00007 0.00001 0.00005 -0.00023 0.00000 0.00004 -0.00039 0.00000 -0.00001 -0.00003 -0.00003 -0.00017 -0.00001 -0.00011 0.00018 -0.00001 0.00003 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00005 0.00004 -0.00000 -0.00007 0.00001 0.00000 -0.00005 0.00015 -0.00026 -0.00040 0.00045 0.00004 -0.00020 0.00011 0.00019 0.00016 0.00008 -0.00046 -0.00021 -0.00002 0.00005 0.00002 0.00000 -0.00006 -0.00038 -0.00002 -0.00003 0.00006 0.00003 -0.00001 0.00002 -0.00006 0.00024 0.00020 0.00014 -0.00013 -0.00001 -0.00024 -0.00003 -0.00015 0.00001 -0.00002 0.00003 -0.00026 -0.00002 0.00020 0.00022 -0.00003 0.00007 0.00054 0.00056 0.00050 0.00052 -0.00003 -0.00023 0.00000 -0.00021 -0.00047 -0.00043 -0.00043 -0.00039 -0.00010 -0.00012 0.00012 0.00010 0.00049 0.00048 0.00026 0.00073 0.00001 0.00048 -0.00020 0.00027 0.00065 0.00049 0.00077 -0.00001 0.00021 -0.00026 -0.00003 0.00017 -0.00005 0.00048 0.00026 -0.00060 -0.00060 -0.00062 -0.00062 -0.00062 -0.00064 -0.00059 -0.00063 -0.00056 0.00002 -0.00006 -0.00006 -0.00014 0.00020 -0.00001 0.00016 0.00000 -0.00001 -0.00018 0.00007 0.00019 -0.00000 0.00001 0.00009 0.00001 -0.00012 0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00008 0.00001 0.00004 -0.00002 -0.00004 -0.00004 0.00001 -0.00010 -0.00011 -0.00005 0.00017 0.00012 0.00007 0.00024 -0.00001 0.00006 -0.00006 0.00006 -0.00007 -0.00003 -0.00001 0.00024 0.00001 0.00002 -0.00004 -0.00002 0.00002 0.00006 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00014 -0.00015 -0.00001 -0.00009 0.00012 0.00004 -0.00025 -0.00004 -0.00008 -0.00001 0.00018 0.00006 0.00022 -0.00001 0.00003 0.00006 0.00001 0.00025 -0.00007 0.00017 0.00013 0.00006 0.00009 0.00002 -0.00008 0.00005 0.00003 0.00016 0.00003 -0.00004 0.00010 0.00003 -0.00007 -0.00014 -0.00012 -0.00008 -0.00002 0.00003 0.00000 0.00005 -0.00008 -0.00014 0.00003 -0.00021 -0.00017 -0.00026 -0.00022 0.00003 0.00004 -0.00003 -0.00003 -0.00025 -0.00020 -0.00025 0.00005 0.00010 0.00005 0.00028 0.00025 0.00026 0.00009 -0.00005 -0.00001 -0.00037 0.00020 0.00003 -0.00023 0.00000 -0.00001 -0.00022 0.00004 0.00002 -0.00001 -0.00010 0.00026 0.00001 -0.00009 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00011 0.00006 0.00008 -0.00003 -0.00011 -0.00003 0.00001 -0.00015 0.00004 -0.00030 -0.00024 0.00057 0.00011 0.00005 0.00010 0.00025 0.00010 0.00014 -0.00053 -0.00023 -0.00004 0.00029 0.00002 0.00002 -0.00010 -0.00040 0.00001 0.00003 0.00004 -0.00000 0.00001 0.00001 -0.00007 0.00026 0.00033 -0.00000 -0.00014 -0.00010 -0.00012 0.00001 -0.00040 -0.00003 -0.00011 0.00002 -0.00008 0.00004 0.00042 0.00021 -0.00000 0.00013 0.00054 0.00081 0.00044 0.00070 0.00010 -0.00018 0.00009 -0.00019 -0.00055 -0.00038 -0.00040 -0.00023 -0.00007 -0.00016 0.00022 0.00013 0.00042 0.00033 0.00014 0.00065 -0.00000 0.00051 -0.00019 0.00032 0.00057 0.00035 0.00079 -0.00022 0.00005 -0.00052 -0.00025 0.00020 -0.00001 0.00044 0.00023 -0.00085 -0.00080 -0.00088 -0.00057 -0.00052 -0.00059 -0.00031 -0.00038 -0.00030 1.97248 1.93218 1.91751 2.80725 2.93461 1.86504 3.31975 1.82493 1.84262 3.32630 3.40678 2.99544 1.82490 2.75706 3.39433 1.86022 3.40674 1.82424 1.85028 1.86195 1.82603 1.85363 1.82426 2.70365 2.66619 2.67488 1.89202 1.83826 1.87098 1.85196 2.07539 2.09477 1.80184 1.89387 1.72156 1.91799 2.00275 1.96047 1.84545 1.74055 1.84996 1.91569 1.71167 1.82945 1.78510 1.89943 1.84072 1.80695 1.91226 1.83515 1.86945 1.94745 1.95181 1.90230 1.88767 1.90346 2.12802 3.12938 3.09731 3.06297 3.08865 2.95433 3.05698 2.92792 3.02199 3.25541 3.11319 3.14170 3.04253 3.22000 3.39911 3.14670 3.07572 2.28928 -1.73524 -2.00626 0.25240 -0.27334 -2.17581 1.70555 -0.19691 0.93949 2.87652 -1.02146 0.91557 2.86390 0.90870 0.80726 -1.14794 -1.11598 -3.07118 -2.97880 1.31565 -0.84903 -2.83777 1.00585 -0.98289 -1.87450 0.34445 2.11038 2.10276 0.22605 0.23873 -1.63798 -0.47366 1.46389 1.34991 -2.99573 1.20883 -2.99379 -0.85640 -2.86710 -0.78653 1.35085 -1.67612 2.49763 0.43035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001717 0.000450 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.587636e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 7 7 7 9 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 20 8 10 22 23 12 13 14 15 17 18 20 21 23 24 25 1.0437 1.0225 1.0147 1.4857 1.5528 0.9869 1.7569 0.9657 0.9751 1.7603 1.8028 1.5851 0.9657 1.459 1.7961 0.9844 1.8028 0.9653 0.9791 0.9853 0.9663 0.9809 0.9654 1.4308 1.4109 1.4154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 9 9 17 8 8 10 2 2 4 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 9 1 1 1 5 5 5 5 5 5 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 17 20 17 20 20 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 108.4063 105.331 107.2011 106.1085 118.9198 120.0192 103.2553 108.5242 98.6055 109.8862 114.7463 112.3209 105.7223 99.7205 105.9872 109.7913 98.0849 104.8221 102.2618 108.8278 105.4642 103.5367 109.587 105.1459 107.1099 111.5784 111.8306 108.9932 108.155 109.0646 121.9116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 11 1 5 11 5 5 1 1 11 1 5 11 5 2 3 4 8 9 12 17 20 2 3 4 8 9 12 17 11 16 19 7 23 13 16 19 11 16 19 7 23 13 16 5 4 3 5 1 5 2 1 5 4 3 5 1 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.2813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.4631 175.5033 176.9723 169.2775 175.1514 167.7802 173.1489 186.5272 178.3717 180.0108 174.3218 184.4684 194.7424 180.2929 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 20 20 6 6 9 9 17 17 6 17 20 2 2 4 4 2 2 12 12 8 8 8 10 10 10 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 7 7 7 7 7 7 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 13 13 13 13 19 19 19 19 22 22 22 22 22 22 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 3 18 4 21 4 21 4 21 22 22 22 14 15 14 15 20 21 20 21 23 24 25 23 24 25 9 9 131.135 -99.4682 -114.9753 14.4216 -15.6673 -124.6544 97.7156 -11.2716 53.8601 164.8342 -58.5023 52.4718 164.0936 52.0736 46.2398 -65.7801 -63.965 -175.9849 -170.6805 75.344 -48.6457 -162.6212 57.6418 -56.3337 -107.434 19.7152 120.8702 120.4918 12.949 13.708 -93.8348 -27.1504 83.8753 77.3188 -171.6555 69.3098 -171.4853 -49.0181 -164.2402 -45.0352 77.4319 -96.0168 143.1251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0259942191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.6993,1.483,1.3304;1.499,.7566,1.4173;.7876,1.9671,.4333;2.7769,-.426,.6461;.9928,.1909,-2.2099;.8767,.1408,-3.1647;-1.3861,-.0718,1.1414;-.1438,.936,1.2642;.2456,-.2968,-1.8294;-2.0021,.1788,1.8394;2.4099,-.2571,1.5529;1.8189,-1.0222,1.7514;.4688,-2.1173,2.0174;.5055,-2.7071,1.2573;-.2449,-1.4945,1.7946;.8376,2.5916,-.9637;.876,1.7808,-1.52;-.0417,2.9555,-1.1171;3.3177,-.6338,-.9392;2.5274,-.387,-1.4589;3.9393,.0861,-1.0869;-2.0676,-.3469,-.1224;-1.1843,-1.1022,-.9329;-3.2273,-1.0929,.0938;-2.3929,.8288,-.8084; 0.000000 1.083865 0.000000 1.023183 1.714568 0.000000 2.903251 1.904258 3.119243 0.000000 3.780069 3.705718 3.191179 3.423430 0.000000 4.694471 4.664811 4.035921 4.295781 0.963133 0.000000 2.608036 3.014303 3.063243 4.207249 4.118102 4.869018 0.000000 1.007116 1.659631 1.618922 3.281379 3.730414 4.613923 1.604419 0.000000 3.654765 3.636089 3.246343 3.542835 0.969933 1.540366 3.396838 3.352843 0.000000 3.042557 3.573433 3.599592 4.962671 5.036413 5.773123 0.964085 2.087443 4.328749 0.000000 2.450296 1.369622 2.972030 0.992681 4.045628 4.976370 3.822737 2.833466 4.015620 4.442737 0.000000 2.776108 1.837965 3.425962 1.579603 4.224420 5.138900 3.398067 2.814976 3.977854 4.006195 0.986985 0.000000 3.672550 3.111447 4.392499 3.173123 4.844802 5.667413 2.896888 3.204025 4.261674 3.377743 2.728425 1.758634 0.000000 4.195242 3.606938 4.754718 3.276632 4.544978 5.272790 3.245986 3.700597 3.924888 3.867259 3.117141 2.192704 0.962796 0.000000 3.157956 2.872485 3.860362 3.404730 4.517563 5.341072 1.937293 2.489846 3.848204 2.426892 2.939001 2.117544 0.973053 1.523908 0.000000 2.551692 3.077995 1.531090 3.931719 2.709373 3.294241 4.058360 2.944095 3.072907 4.662903 4.113536 4.625469 5.585503 5.755022 5.047502 0.000000 2.871347 3.172486 1.964201 3.629716 1.737026 2.322522 3.953775 3.083077 2.193001 4.704804 3.993558 4.409978 5.279627 5.290733 4.792809 0.984119 0.000000 2.950880 3.692191 2.017043 4.742138 3.147637 3.599756 4.009157 3.124016 3.341777 4.504908 4.843624 5.245261 5.984993 6.164679 5.321932 0.963873 1.544234 0.000000 4.060503 3.285378 3.879433 1.687838 2.774828 3.392791 5.173967 4.393286 3.216097 6.056445 2.678864 3.104351 4.365656 4.126946 4.572402 4.068748 3.482640 4.919349 0.000000 3.823499 3.261583 3.485648 2.120077 1.803595 2.431686 4.709154 4.037449 2.313388 5.631597 3.016861 3.348396 4.395068 4.104683 4.415621 3.460248 2.725817 4.229644 0.977490 0.000000 4.276910 3.560237 3.972722 2.148618 3.154960 3.701276 5.774892 4.787611 3.786906 6.623520 3.070019 3.712233 5.151338 5.008786 5.320611 3.989145 3.527423 4.907383 0.962492 1.534810 0.000000 3.621413 4.038442 3.716929 4.905728 3.743376 4.261735 1.461942 2.696218 2.875347 2.032019 4.781541 4.367149 3.761195 3.754402 2.883483 4.216994 3.891713 3.999998 5.454462 4.785631 6.099231 0.000000 3.918374 4.022267 3.895614 4.317568 2.835879 3.282294 2.324915 3.172454 1.870039 3.161571 4.451033 4.028763 3.530925 3.198153 2.911348 4.211132 3.591826 4.219602 4.526270 3.816369 5.261801 1.417003 0.000000 4.856192 5.245031 5.059490 6.066310 4.976314 5.383497 2.351666 3.872302 4.048894 2.483104 5.882685 5.311921 4.290778 4.230072 3.456741 5.587274 5.263050 5.291934 6.641878 6.002123 7.358236 1.395756 2.286494 0.000000 3.816256 4.483937 3.599031 5.515136 3.719415 4.088478 2.372013 3.060321 3.044897 2.754227 5.460962 5.264768 4.985380 5.017050 4.097262 3.683461 3.478325 3.185389 5.896362 5.109889 6.381664 1.399497 2.281494 2.281021 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:-.8385,.1049,1.9472;-1.5411,.7182,1.3949;-1.0077,-.8784,1.7207;-2.6841,1.0227,-.0974;-1.061,-1.715,-1.3584;-.9637,-2.4177,-2.0099;1.4156,.7592,.8102;.0631,.3245,1.5558;-.2506,-1.1858,-1.4211;2.0138,1.0657,1.5015;-2.3178,1.5647,.6492;-1.6329,2.1505,.2467;-.153,2.9254,-.3029;-.1366,2.7335,-1.2462;.4735,2.2845,.0761;-1.1687,-2.3349,1.2769;-1.1219,-2.2295,.2995;-.3446,-2.7725,1.5184;-3.2351,.0089,-1.3292;-2.4942,-.622,-1.4217;-3.9435,-.5061,-.9299;2.0937,-.0881,-.1693;1.2891,-.1279,-1.335;3.3408,.4426,-.5027;2.2557,-1.3984,.2949; 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0.000000 1.043749 0.000000 1.022493 1.675966 0.000000 2.958800 1.994003 3.168241 0.000000 3.866223 3.789627 3.249516 3.501711 0.000000 4.789334 4.753487 4.113934 4.375700 0.965712 0.000000 2.595947 2.985157 3.069713 4.244853 4.294810 5.046313 0.000000 1.014704 1.636788 1.639746 3.342256 3.867276 4.752466 1.585109 0.000000 3.687570 3.664396 3.245757 3.568249 0.975079 1.551100 3.550715 3.440689 0.000000 3.089203 3.615414 3.631903 5.067577 5.186843 5.913248 0.965704 2.118143 4.450022 0.000000 2.525463 1.485726 3.035383 0.986920 4.140489 5.069657 3.856547 2.903270 4.061811 4.565796 0.000000 2.820571 1.915791 3.455757 1.574219 4.316645 5.222699 3.408986 2.854809 4.025630 4.114957 0.984380 0.000000 3.657508 3.139694 4.384793 3.240036 5.011114 5.823817 2.821079 3.164355 4.389377 3.376748 2.765205 1.802818 0.000000 4.308490 3.771085 4.895860 3.489870 4.888775 5.600940 3.245181 3.777314 4.218882 3.884039 3.266513 2.315292 0.965342 0.000000 3.130671 2.876919 3.827623 3.450373 4.637824 5.449069 1.849577 2.437680 3.935103 2.431593 2.982719 2.169186 0.979131 1.540837 0.000000 2.574491 3.048212 1.552822 3.946608 2.731252 3.359817 4.165428 3.026098 3.071880 4.763250 4.147856 4.648967 5.626970 5.965863 5.066271 0.000000 2.928721 3.196746 2.007967 3.679951 1.760317 2.382323 4.100037 3.199287 2.199233 4.831421 4.063368 4.471160 5.377880 5.563971 4.858547 0.985293 0.000000 3.037002 3.720069 2.076891 4.810737 3.196112 3.673891 4.237219 3.295761 3.406630 4.708359 4.944651 5.350891 6.117857 6.455642 5.439560 0.966296 1.553142 0.000000 4.137854 3.396499 3.934413 1.756860 2.777804 3.396769 5.267036 4.490615 3.192253 6.188111 2.741834 3.170006 4.524660 4.455776 4.679024 4.052087 3.480974 4.931079 0.000000 3.894618 3.360376 3.523339 2.203514 1.802772 2.434041 4.843410 4.149380 2.306018 5.781217 3.099951 3.444073 4.591710 4.491415 4.555130 3.421277 2.701553 4.222239 0.980903 0.000000 4.463045 3.762115 4.150796 2.270592 3.212215 3.751685 5.949801 4.985086 3.820458 6.840276 3.194526 3.823192 5.338222 5.352568 5.475499 4.077759 3.617434 5.000396 0.965354 1.545606 0.000000 3.467438 3.859423 3.548553 4.763866 3.702976 4.242549 1.459024 2.564669 2.826610 2.032629 4.659158 4.239967 3.649045 3.713900 2.754645 4.148149 3.837053 4.074408 5.331619 4.699261 6.051934 0.000000 3.693467 3.748914 3.670073 4.026983 2.758215 3.267271 2.324687 3.003424 1.796062 3.172874 4.176974 3.753314 3.358988 3.143620 2.731960 4.094758 3.497093 4.263289 4.272544 3.627232 5.074520 1.430767 0.000000 4.776099 5.148791 4.933314 5.972648 4.863926 5.251337 2.373473 3.808728 3.926844 2.521966 5.833778 5.264241 4.249311 4.166793 3.409900 5.509196 5.174716 5.337307 6.521766 5.902539 7.305824 1.410857 2.313341 0.000000 3.586458 4.227886 3.326260 5.314174 3.560716 3.971320 2.380788 2.886952 2.892404 2.747043 5.290268 5.104451 4.870855 5.006074 3.969725 3.495300 3.289375 3.132905 5.685029 4.914119 6.248146 1.415442 2.304909 2.301860 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:-.6902,.2198,1.9626;-1.3585,.8213,1.4326;-.9088,-.759,1.7632;-2.57,1.1831,-.1094;-1.1539,-1.7859,-1.31;-1.0945,-2.4967,-1.9611;1.5583,.792,.7981;.2211,.4118,1.5597;-.3249,-1.2785,-1.3871;2.2525,.999,1.4366;-2.1739,1.7431,.6002;-1.4543,2.2582,.1691;.1344,2.9548,-.3216;.2323,2.9021,-1.2805;.7102,2.2444,.0284;-1.2537,-2.2247,1.3839;-1.2159,-2.2006,.3996;-.5242,-2.7971,1.6558;-3.2138,.0777,-1.3136;-2.5383,-.6321,-1.3581;-4.0072,-.3505,-.9685;1.993,-.183,-.1965;1.0534,-.1324,-1.2743;3.2783,.1202,-.6931;1.997,-1.4994,.3236; 0.7819338 0.5319570 0.4446813 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.48D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -2.18606766e+00 -1.72115927e+00 -4.08460110e-02 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 0.001276829 0.001208547 0.000477197 -0.002232594 0.002244378 -0.000058952 -0.000461384 -0.000870731 0.002173047 -0.000047072 -0.000276630 0.000720690 0.002297129 0.000481755 0.001185372 0.000068800 -0.000227156 -0.002950764 0.002551240 -0.000999313 0.002646743 -0.001164350 -0.001095916 -0.000847006 -0.003956038 -0.001874687 0.001798888 -0.001709078 -0.000114825 -0.000178873 0.002708412 -0.001573646 0.001164166 0.000176297 -0.000281665 0.000168545 0.001452158 -0.000494511 0.002257635 0.000254526 -0.003055258 -0.001994411 -0.003554320 0.003931983 -0.001540090 0.001678780 0.001548118 -0.000624612 0.000597395 -0.001537162 -0.001345713 -0.002267893 0.001988971 -0.000776613 0.000643116 -0.002616448 0.000821027 -0.002566901 0.001032914 -0.001926686 0.002909513 0.001982104 -0.000774499 0.005831485 0.000217182 0.007457047 0.007801710 -0.003509169 -0.004644102 -0.010253062 -0.005639909 0.001544677 -0.002034697 0.009531073 -0.004752712 0.010253062 0.002908602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.076092513830 -860.076093349873 -0.000000836043 -860.076093346915 0.000000002958 -860.076093360003 -0.000000013088 -860.076093360061 -0.000000000058 -860.076093360089 -0.000000000029 -860.076093360 6 8.572730778851e+02 -3.653106234326e+03 1.128816122237e+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) PT13811.100S Tue Apr 25 05:45:15 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 -0.717967 0.499773 0.504699 0.457849 -0.643798 0.349892 -0.864996 0.481937 0.305890 0.331922 -0.802561 0.420490 -0.659607 0.299760 0.377290 -0.712114 0.414371 0.318927 -0.708207 0.398317 0.311002 1.003490 -0.474781 -0.437597 -0.453982 -0.00000 -24.64683 -24.63821 -24.63605 -19.17265 -19.14172 -19.13733 -19.12993 -19.12684 -19.12671 -19.12548 -6.85444 -1.19569 -1.15423 -1.14794 -1.07757 -1.03454 -1.02459 -1.01841 -1.01680 -1.01014 -1.00183 -0.57891 -0.57450 -0.56637 -0.55245 -0.54176 -0.53868 -0.53433 -0.53275 -0.52355 -0.49754 -0.49513 -0.44346 -0.43487 -0.42400 -0.41822 -0.41310 -0.41147 -0.40515 -0.40086 -0.38737 -0.38467 -0.38337 -0.36755 -0.36090 -0.34089 -0.33640 -0.33367 -0.32770 -0.32472 -0.32285 -0.00623 0.01912 0.02520 0.03077 0.05623 0.07102 0.07768 0.09271 0.10043 0.11333 0.12319 0.12687 0.13187 0.14169 0.14774 0.15265 0.15700 0.16484 0.16958 0.17308 0.17899 0.18802 0.19925 0.20355 0.20840 0.21082 0.22486 0.23045 0.23632 0.23925 0.24250 0.25289 0.25853 0.26312 0.26465 0.26612 0.27612 0.27918 0.28777 0.28811 0.29550 0.29798 0.30122 0.31306 0.31499 0.32090 0.32642 0.33817 0.34935 0.35939 0.36770 0.38618 0.39127 0.40360 0.41306 0.43488 0.45524 0.46651 0.47662 0.48799 0.49879 0.50414 0.52384 0.52593 0.53700 0.55125 0.56194 0.56846 0.58258 0.59151 0.59373 0.59876 0.61759 0.62494 0.63185 0.66106 0.67709 0.68368 0.70377 0.77190 0.93669 0.93809 0.95760 0.96525 0.96633 0.98198 1.00109 1.01243 1.02199 1.02678 1.03140 1.04647 1.05331 1.06866 1.07855 1.09194 1.10206 1.10581 1.10614 1.11502 1.13714 1.16629 1.18748 1.19825 1.23499 1.24559 1.25401 1.27937 1.29113 1.30437 1.31559 1.31981 1.34027 1.35233 1.35697 1.36468 1.37758 1.37979 1.39087 1.40573 1.41082 1.42116 1.43474 1.44289 1.46397 1.47126 1.47838 1.48159 1.49782 1.50765 1.53799 1.54478 1.55995 1.58180 1.59223 1.59721 1.61898 1.63245 1.66676 1.66845 1.67441 1.71248 1.72375 1.73769 1.78280 1.81071 1.81657 1.84140 1.88156 1.98319 1.98711 2.00973 2.02878 2.03859 2.04721 2.08693 2.09899 2.12212 2.21417 2.22964 2.26554 2.27521 2.29757 2.30904 2.35408 2.39220 2.40250 2.43943 2.45175 2.50803 2.57940 2.60499 2.62565 2.64056 2.69849 2.70747 2.72240 2.74602 2.75523 2.76129 2.81438 2.84333 2.85638 2.92787 3.08710 3.09399 3.09754 3.10322 3.10778 3.11676 3.12809 3.14309 3.16144 3.17483 3.18438 3.18953 3.20624 3.27773 3.29292 3.29566 3.31787 3.32372 3.32934 3.34796 3.50323 3.51502 3.66577 3.69370 3.71164 3.72655 3.73664 3.78570 3.80778 3.80856 3.82648 3.83656 3.84544 3.86625 3.87928 3.89609 3.90058 3.90662 3.91666 3.92932 3.93167 3.94630 3.96684 3.97030 4.09854 4.22335 4.24519 4.36530 4.65168 4.65519 4.97569 4.99714 5.01154 5.02815 5.03818 5.08855 5.17721 5.32351 5.37121 5.38033 5.40925 5.42437 5.46993 5.55418 5.63678 5.64777 5.67582 5.68722 5.70625 5.74056 5.75749 6.31190 6.32150 6.34583 6.39441 6.41617 6.44644 6.48504 6.57256 6.64598 14.54807 49.87152 49.88550 49.90340 49.91586 49.93754 49.95072 49.98037 66.83006 66.84279 66.85952 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 -0.674823 0.483024 0.509066 0.439026 -0.651055 0.351565 -0.831934 0.484342 0.302390 0.349916 -0.795884 0.408841 -0.692791 0.307511 0.384797 -0.708404 0.404092 0.319493 -0.722003 0.399759 0.313975 0.950472 -0.458968 -0.428189 -0.444217 -0.00000 -1.70483064e+00 -1.77478372e+00 2.05137788e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3332 -4.5111 0.5214 6.2768 -83.0396 -67.8356 -65.2686 13.8685 11.6984 2.5186 -10.9916 4.2123 6.7793 13.8685 11.6984 2.5186 -68.8644 -73.1316 -8.7355 5.3531 -12.3357 16.8869 20.3626 -13.3161 -27.7850 -5.1018 -1556.4720 -1026.8454 -556.9763 114.5718 85.0778 35.0811 -17.4135 15.6728 14.4576 -473.8658 -392.5416 -177.6009 43.1913 44.7053 27.5736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0760934 3.454E-9 1.251E-5 -10.1161381,2.1203474,7.9957907,-2.0141027,-12.1147854,-0.5059469 C01 [X(B1F3H14O7)] 1.3770683 1.5057194 -1.390999 -0.000004479 -0.000000150 -0.000020232 -0.000008461 0.000002250 -0.000007894 -0.000003404 -0.000005754 0.000032540 0.000000578 0.000003145 0.000015868 0.000001984 -0.000010680 0.000013182 0.000002870 -0.000009954 -0.000003206 -0.000005038 0.000024423 0.000013342 0.000033579 0.000019451 -0.000000093 -0.000005281 0.000002469 0.000000673 -0.000004573 0.000004106 0.000000580 0.000000743 0.000011209 -0.000009167 -0.000006575 0.000003942 0.000005502 0.000015497 -0.000004845 0.000022439 0.000003099 0.000003931 0.000004594 -0.000011161 0.000020760 0.000003875 -0.000003032 -0.000012073 -0.000007242 -0.000005971 -0.000010713 -0.000033409 0.000002092 -0.000002074 -0.000011509 -0.000000451 -0.000006868 -0.000014978 0.000003761 -0.000012542 -0.000003387 0.000002667 -0.000004707 0.000000293 0.000009885 -0.000040664 -0.000023229 -0.000017010 0.000016233 0.000014382 -0.000000137 0.000000750 0.000009911 -0.000001181 0.000008355 -0.000002836 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:.6359,1.4673,1.3536;1.4246,.7874,1.4248;.704,1.9475,.4534;2.7712,-.4472,.6257;.9667,.2362,-2.2965;.8324,.1601,-3.2498;-1.4135,-.1234,1.2603;-.2054,.9006,1.3285;.2378,-.2599,-1.8801;-2.1026,.1396,1.8836;2.4288,-.3016,1.5398;1.8306,-1.06,1.7294;.4097,-2.1065,2.0982;.3637,-2.8312,1.4622;-.2945,-1.4851,1.8213;.8281,2.6067,-.947;.8553,1.8241,-1.5451;-.0002,3.0598,-1.153;3.299,-.6034,-1.0427;2.5209,-.3028,-1.5588;3.9893,.046,-1.2259;-1.9393,-.3592,-.0801;-.9397,-1.084,-.8029;-3.1251,-1.1229,-.0453;-2.1896,.8523,-.7679; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF22 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:.6359,1.4673,1.3536;1.4246,.7874,1.4248;.704,1.9475,.4534;2.7712,-.4472,.6257;.9667,.2362,-2.2965;.8324,.1601,-3.2498;-1.4135,-.1234,1.2603;-.2054,.9006,1.3285;.2378,-.2599,-1.8801;-2.1026,.1396,1.8836;2.4288,-.3016,1.5398;1.8306,-1.06,1.7294;.4097,-2.1065,2.0982;.3637,-2.8312,1.4622;-.2945,-1.4851,1.8213;.8281,2.6067,-.947;.8553,1.8241,-1.5451;-.0002,3.0598,-1.153;3.299,-.6034,-1.0427;2.5209,-.3028,-1.5588;3.9893,.046,-1.2259;-1.9393,-.3592,-.0801;-.9397,-1.084,-.8029;-3.1251,-1.1229,-.0453;-2.1896,.8523,-.7679; Optimization 7H2O-BF3/ CONF22 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/CONF22/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 5 7 7 7 9 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 20 8 10 22 23 12 13 14 15 17 18 20 21 23 24 25 1.0437 1.0225 1.0147 1.4857 1.5528 0.9869 1.7569 0.9657 0.9751 1.7603 1.8028 1.5851 0.9657 1.459 1.7961 0.9844 1.8028 0.9653 0.9791 0.9853 0.9663 0.9809 0.9654 1.4308 1.4109 1.4154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 9 9 17 8 8 10 2 2 4 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 9 1 1 1 5 5 5 5 5 5 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 17 20 17 20 20 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 108.4063 105.331 107.2011 106.1085 118.9198 120.0192 103.2553 108.5242 98.6055 109.8862 114.7463 112.3209 105.7223 99.7205 105.9872 109.7913 98.0849 104.8221 102.2618 108.8278 105.4642 103.5367 109.587 105.1459 107.1099 111.5784 111.8306 108.9932 108.155 109.0646 121.9116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 5 11 5 5 1 1 11 1 5 11 5 5 2 3 4 8 9 12 17 20 2 3 4 8 9 12 17 20 11 16 19 7 23 13 16 19 11 16 19 7 23 13 16 19 5 4 3 5 1 5 2 1 5 4 3 5 1 5 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.2813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.4631 175.5033 176.9723 169.2775 175.1514 167.7802 173.1489 186.5272 178.3717 180.0108 174.3218 184.4684 194.7424 180.2929 176.218 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 20 20 6 6 9 9 17 17 6 17 20 2 2 4 4 2 2 12 12 8 8 8 10 10 10 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 7 7 7 7 7 7 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 13 13 13 13 19 19 19 19 22 22 22 22 22 22 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 3 18 4 21 4 21 4 21 22 22 22 14 15 14 15 20 21 20 21 23 24 25 23 24 25 9 9 9 131.135 -99.4682 -114.9753 14.4216 -15.6673 -124.6544 97.7156 -11.2716 53.8601 164.8342 -58.5023 52.4718 164.0936 52.0736 46.2398 -65.7801 -63.965 -175.9849 -170.6805 75.344 -48.6457 -162.6212 57.6418 -56.3337 -107.434 19.7152 120.8702 120.4918 12.949 13.708 -93.8348 -27.1504 83.8753 77.3188 -171.6555 69.3098 -171.4853 -49.0181 -164.2402 -45.0352 77.4319 -96.0168 143.1251 24.6743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00110 0.00128 0.00218 0.00240 0.00306 0.00334 0.00395 0.00510 0.00540 0.00620 0.00662 0.00821 0.00848 0.00931 0.01002 0.01086 0.01186 0.01220 0.01279 0.01299 0.01398 0.01497 0.01620 0.01717 0.01728 0.01906 0.02097 0.02253 0.02457 0.02635 0.02825 0.02983 0.03350 0.03378 0.04431 0.04794 0.05294 0.05555 0.05800 0.06123 0.06580 0.06641 0.07719 0.08378 0.09716 0.11776 0.13368 0.14099 0.15202 0.23348 0.24977 0.27645 0.29516 0.34013 0.37112 0.37932 0.43058 0.43746 0.44488 0.45997 0.46247 0.48346 0.52336 0.52492 0.52576 0.52619 0.52678 0.73793 Angle between quadratic step and forces= 72.12 degrees. 1 2 3 0.00171775 0.00000176 0.00000000 0.00000120 0.00000028 0.00000028 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 1.97240 1.93223 1.91751 2.80762 2.93441 1.86501 3.31998 1.82493 1.84263 3.32652 3.40675 2.99542 1.82492 2.75716 3.39407 1.86021 3.40683 1.82423 1.85029 1.86193 1.82603 1.85364 1.82426 2.70376 2.66613 2.67480 1.89205 1.83837 1.87101 1.85194 2.07554 2.09473 1.80215 1.89410 1.72099 1.91788 2.00270 1.96037 1.84520 1.74045 1.84983 1.91622 1.71190 1.82949 1.78480 1.89940 1.84070 1.80706 1.91265 1.83514 1.86942 1.94741 1.95181 1.90229 1.88766 1.90354 2.12776 3.12905 3.09732 3.06311 3.08875 2.95445 3.05697 2.92832 3.02202 3.25551 3.11317 3.14178 3.04249 3.21958 3.39890 3.14671 3.07558 2.28874 -1.73605 -2.00670 0.25170 -0.27345 -2.17563 1.70546 -0.19673 0.94004 2.87690 -1.02106 0.91581 2.86397 0.90886 0.80704 -1.14808 -1.11640 -3.07152 -2.97894 1.31500 -0.84903 -2.83828 1.00604 -0.98321 -1.87508 0.34410 2.10958 2.10298 0.22600 0.23925 -1.63773 -0.47386 1.46390 1.34947 -2.99595 1.20968 -2.99298 -0.85553 -2.86653 -0.78601 1.35144 -1.67581 2.49800 0.43065 -0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00019 -0.00013 -0.00047 0.00059 -0.00007 0.00104 0.00001 -0.00000 -0.00040 0.00017 0.00038 -0.00001 0.00006 -0.00013 0.00004 -0.00024 0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00016 0.00003 0.00008 0.00012 0.00001 -0.00020 -0.00001 -0.00053 -0.00100 -0.00123 -0.00047 0.00314 0.00061 0.00036 -0.00001 0.00099 -0.00008 0.00011 -0.00100 -0.00005 -0.00006 0.00046 0.00020 0.00009 -0.00074 -0.00042 -0.00001 0.00001 -0.00000 -0.00004 0.00002 0.00004 -0.00003 0.00128 0.00085 -0.00009 0.00006 -0.00038 -0.00019 -0.00008 -0.00087 -0.00059 0.00011 -0.00030 -0.00009 0.00025 0.00084 0.00002 -0.00023 0.00012 0.00134 0.00210 0.00136 0.00212 -0.00033 -0.00069 -0.00033 -0.00070 -0.00172 -0.00140 -0.00162 -0.00130 0.00036 0.00003 0.00154 0.00121 0.00156 0.00123 -0.00029 0.00063 -0.00139 -0.00047 -0.00180 -0.00088 0.00099 -0.00009 0.00278 -0.00020 0.00009 -0.00126 -0.00097 0.00160 0.00110 0.00194 0.00144 -0.00264 -0.00261 -0.00268 -0.00149 -0.00146 -0.00152 -0.00001 -0.00002 -0.00002 0.00010 -0.00019 -0.00013 -0.00047 0.00059 -0.00007 0.00104 0.00001 -0.00000 -0.00040 0.00017 0.00038 -0.00001 0.00006 -0.00013 0.00004 -0.00024 0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00016 0.00003 0.00008 0.00012 0.00001 -0.00020 -0.00001 -0.00053 -0.00100 -0.00123 -0.00047 0.00314 0.00061 0.00036 -0.00001 0.00099 -0.00008 0.00011 -0.00100 -0.00005 -0.00006 0.00046 0.00020 0.00009 -0.00074 -0.00042 -0.00001 0.00001 -0.00000 -0.00004 0.00002 0.00004 -0.00003 0.00128 0.00085 -0.00009 0.00006 -0.00038 -0.00019 -0.00008 -0.00087 -0.00059 0.00011 -0.00030 -0.00009 0.00025 0.00084 0.00002 -0.00023 0.00012 0.00134 0.00210 0.00136 0.00212 -0.00033 -0.00069 -0.00033 -0.00070 -0.00172 -0.00140 -0.00162 -0.00130 0.00036 0.00003 0.00154 0.00121 0.00156 0.00123 -0.00029 0.00063 -0.00139 -0.00047 -0.00180 -0.00088 0.00099 -0.00009 0.00278 -0.00020 0.00009 -0.00126 -0.00097 0.00160 0.00110 0.00194 0.00144 -0.00264 -0.00261 -0.00268 -0.00149 -0.00146 -0.00152 -0.00001 -0.00002 -0.00002 1.97250 1.93205 1.91738 2.80714 2.93500 1.86494 3.32102 1.82494 1.84263 3.32612 3.40692 2.99580 1.82491 2.75722 3.39394 1.86025 3.40659 1.82425 1.85033 1.86197 1.82603 1.85363 1.82426 2.70360 2.66616 2.67487 1.89217 1.83838 1.87082 1.85193 2.07502 2.09373 1.80092 1.89364 1.72413 1.91849 2.00306 1.96036 1.84619 1.74037 1.84993 1.91522 1.71185 1.82943 1.78527 1.89961 1.84078 1.80632 1.91223 1.83513 1.86943 1.94741 1.95177 1.90231 1.88770 1.90351 2.12904 3.12990 3.09723 3.06317 3.08837 2.95426 3.05689 2.92744 3.02143 3.25563 3.11287 3.14170 3.04274 3.22042 3.39892 3.14647 3.07570 2.29008 -1.73395 -2.00534 0.25382 -0.27377 -2.17632 1.70513 -0.19742 0.93832 2.87549 -1.02267 0.91451 2.86434 0.90889 0.80858 -1.14687 -1.11484 -3.07029 -2.97923 1.31563 -0.85042 -2.83874 1.00424 -0.98409 -1.87408 0.34400 2.11236 2.10278 0.22609 0.23799 -1.63869 -0.47227 1.46500 1.35141 -2.99451 1.20704 -2.99560 -0.85820 -2.86802 -0.78747 1.34992 -1.67582 2.49798 0.43062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.007302 0.001718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.245754e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 806.9555902291 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) -0.0260248912 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.043749 0.000000 1.022493 1.675966 0.000000 2.958800 1.994003 3.168241 0.000000 3.866223 3.789627 3.249516 3.501711 0.000000 4.789334 4.753487 4.113934 4.375700 0.965712 0.000000 2.595947 2.985157 3.069713 4.244853 4.294810 5.046313 0.000000 1.014704 1.636788 1.639746 3.342256 3.867276 4.752466 1.585109 0.000000 3.687570 3.664396 3.245757 3.568249 0.975079 1.551100 3.550715 3.440689 0.000000 3.089203 3.615414 3.631903 5.067577 5.186843 5.913248 0.965704 2.118143 4.450022 0.000000 2.525463 1.485726 3.035383 0.986920 4.140489 5.069657 3.856547 2.903270 4.061811 4.565796 0.000000 2.820571 1.915791 3.455757 1.574219 4.316645 5.222699 3.408986 2.854809 4.025630 4.114957 0.984380 0.000000 3.657508 3.139694 4.384793 3.240036 5.011114 5.823817 2.821079 3.164355 4.389377 3.376748 2.765205 1.802818 0.000000 4.308490 3.771085 4.895860 3.489870 4.888775 5.600940 3.245181 3.777314 4.218882 3.884039 3.266513 2.315292 0.965342 0.000000 3.130671 2.876919 3.827623 3.450373 4.637824 5.449069 1.849577 2.437680 3.935103 2.431593 2.982719 2.169186 0.979131 1.540837 0.000000 2.574491 3.048212 1.552822 3.946608 2.731252 3.359817 4.165428 3.026098 3.071880 4.763250 4.147856 4.648967 5.626970 5.965863 5.066271 0.000000 2.928721 3.196746 2.007967 3.679951 1.760317 2.382323 4.100037 3.199287 2.199233 4.831421 4.063368 4.471160 5.377880 5.563971 4.858547 0.985293 0.000000 3.037002 3.720069 2.076891 4.810737 3.196112 3.673891 4.237219 3.295761 3.406630 4.708359 4.944651 5.350891 6.117857 6.455642 5.439560 0.966296 1.553142 0.000000 4.137854 3.396499 3.934413 1.756860 2.777804 3.396769 5.267036 4.490615 3.192253 6.188111 2.741834 3.170006 4.524660 4.455776 4.679024 4.052087 3.480974 4.931079 0.000000 3.894618 3.360376 3.523339 2.203514 1.802772 2.434041 4.843410 4.149380 2.306018 5.781217 3.099951 3.444073 4.591710 4.491415 4.555130 3.421277 2.701553 4.222239 0.980903 0.000000 4.463045 3.762115 4.150796 2.270592 3.212215 3.751685 5.949801 4.985086 3.820458 6.840276 3.194526 3.823192 5.338222 5.352568 5.475499 4.077759 3.617434 5.000396 0.965354 1.545606 0.000000 3.467438 3.859423 3.548553 4.763866 3.702976 4.242549 1.459024 2.564669 2.826610 2.032629 4.659158 4.239967 3.649045 3.713900 2.754645 4.148149 3.837053 4.074408 5.331619 4.699261 6.051934 0.000000 3.693467 3.748914 3.670073 4.026983 2.758215 3.267271 2.324687 3.003424 1.796062 3.172874 4.176974 3.753314 3.358988 3.143620 2.731960 4.094758 3.497093 4.263289 4.272544 3.627232 5.074520 1.430767 0.000000 4.776099 5.148791 4.933314 5.972648 4.863926 5.251337 2.373473 3.808728 3.926844 2.521966 5.833778 5.264241 4.249311 4.166793 3.409900 5.509196 5.174716 5.337307 6.521766 5.902539 7.305824 1.410857 2.313341 0.000000 3.586458 4.227886 3.326260 5.314174 3.560716 3.971320 2.380788 2.886952 2.892404 2.747043 5.290268 5.104451 4.870855 5.006074 3.969725 3.495300 3.289375 3.132905 5.685029 4.914119 6.248146 1.415442 2.304909 2.301860 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:-.6902,.2198,1.9626;-1.3585,.8213,1.4326;-.9088,-.759,1.7632;-2.57,1.1831,-.1094;-1.1539,-1.7859,-1.31;-1.0945,-2.4967,-1.9611;1.5583,.792,.7981;.2211,.4118,1.5597;-.3249,-1.2785,-1.3871;2.2525,.999,1.4366;-2.1739,1.7431,.6002;-1.4543,2.2582,.1691;.1344,2.9548,-.3216;.2323,2.9021,-1.2805;.7102,2.2444,.0284;-1.2537,-2.2247,1.3839;-1.2159,-2.2006,.3996;-.5242,-2.7971,1.6558;-3.2138,.0777,-1.3136;-2.5383,-.6321,-1.3581;-4.0072,-.3505,-.9685;1.993,-.183,-.1965;1.0534,-.1324,-1.2743;3.2783,.1202,-.6931;1.997,-1.4994,.3236; 0.7819338 0.5319570 0.4446813 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.48D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076093360071 -860.076093360 1 8.572730761658e+02 -3.653106232149e+03 1.128816121780e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.50D+01 9.47D-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= 1.57D+00 1.33D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.89D-02 2.22D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.12D-05 8.39D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.59D-07 3.30D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.12D-10 1.05D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.15D-13 3.82D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.58D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.854 0.773 94.984 1.663 -1.165 90.661 90.328 0.766 88.767 1.478 -1.180 85.988 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4706.400S Tue Apr 25 05:55:05 2023 -24.64683 -24.63821 -24.63605 -19.17265 -19.14172 -19.13733 -19.12993 -19.12684 -19.12671 -19.12548 -6.85444 -1.19569 -1.15423 -1.14794 -1.07757 -1.03454 -1.02459 -1.01841 -1.01680 -1.01014 -1.00183 -0.57891 -0.57450 -0.56637 -0.55245 -0.54176 -0.53868 -0.53433 -0.53275 -0.52355 -0.49754 -0.49513 -0.44346 -0.43487 -0.42400 -0.41822 -0.41310 -0.41147 -0.40515 -0.40086 -0.38737 -0.38467 -0.38337 -0.36755 -0.36090 -0.34089 -0.33640 -0.33367 -0.32770 -0.32472 -0.32285 -0.00623 0.01912 0.02520 0.03077 0.05623 0.07102 0.07768 0.09271 0.10043 0.11333 0.12319 0.12687 0.13187 0.14169 0.14774 0.15265 0.15700 0.16484 0.16958 0.17308 0.17899 0.18802 0.19925 0.20355 0.20840 0.21082 0.22486 0.23045 0.23632 0.23925 0.24250 0.25289 0.25853 0.26312 0.26465 0.26612 0.27612 0.27918 0.28777 0.28811 0.29550 0.29798 0.30122 0.31306 0.31499 0.32090 0.32642 0.33817 0.34935 0.35939 0.36770 0.38618 0.39127 0.40360 0.41306 0.43488 0.45524 0.46651 0.47662 0.48799 0.49879 0.50414 0.52384 0.52593 0.53700 0.55125 0.56194 0.56846 0.58258 0.59151 0.59373 0.59876 0.61759 0.62494 0.63185 0.66106 0.67709 0.68368 0.70377 0.77190 0.93669 0.93809 0.95760 0.96525 0.96633 0.98198 1.00109 1.01243 1.02199 1.02678 1.03140 1.04647 1.05331 1.06866 1.07855 1.09194 1.10206 1.10581 1.10614 1.11502 1.13714 1.16629 1.18748 1.19825 1.23499 1.24559 1.25401 1.27937 1.29113 1.30437 1.31559 1.31981 1.34027 1.35233 1.35697 1.36468 1.37758 1.37979 1.39087 1.40573 1.41082 1.42116 1.43474 1.44289 1.46397 1.47126 1.47838 1.48159 1.49782 1.50765 1.53799 1.54478 1.55995 1.58180 1.59223 1.59721 1.61898 1.63245 1.66676 1.66845 1.67441 1.71248 1.72375 1.73769 1.78280 1.81071 1.81657 1.84140 1.88156 1.98319 1.98711 2.00973 2.02878 2.03859 2.04721 2.08693 2.09899 2.12212 2.21417 2.22964 2.26554 2.27521 2.29757 2.30904 2.35408 2.39220 2.40250 2.43943 2.45175 2.50803 2.57940 2.60499 2.62565 2.64056 2.69849 2.70747 2.72240 2.74602 2.75523 2.76129 2.81438 2.84333 2.85638 2.92787 3.08710 3.09399 3.09754 3.10322 3.10778 3.11676 3.12809 3.14309 3.16144 3.17483 3.18438 3.18953 3.20624 3.27773 3.29292 3.29566 3.31787 3.32372 3.32934 3.34796 3.50323 3.51502 3.66577 3.69370 3.71164 3.72655 3.73664 3.78570 3.80778 3.80856 3.82648 3.83656 3.84544 3.86625 3.87928 3.89609 3.90058 3.90662 3.91666 3.92932 3.93167 3.94630 3.96684 3.97030 4.09854 4.22335 4.24519 4.36530 4.65168 4.65519 4.97569 4.99714 5.01154 5.02815 5.03818 5.08855 5.17721 5.32351 5.37121 5.38033 5.40925 5.42437 5.46993 5.55418 5.63678 5.64777 5.67582 5.68722 5.70625 5.74056 5.75749 6.31190 6.32150 6.34583 6.39441 6.41617 6.44644 6.48504 6.57256 6.64598 14.54807 49.87152 49.88550 49.90340 49.91586 49.93754 49.95072 49.98037 66.83006 66.84279 66.85952 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 -0.674823 0.483024 0.509066 0.439026 -0.651055 0.351565 -0.831934 0.484342 0.302390 0.349916 -0.795884 0.408841 -0.692791 0.307511 0.384797 -0.708404 0.404092 0.319493 -0.722003 0.399759 0.313975 0.950472 -0.458968 -0.428189 -0.444217 -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 0.801608 0.002899 -0.482018 0.051983 -0.000483 0.015181 -0.008268 0.950472 -0.458968 -0.428189 -0.444217 0.00000 -1.70483085e+00 -1.77478365e+00 2.05137954e-01 9.58539659e+01 7.72851681e-01 9.49841476e+01 1.66311914e+00 -1.16490348e+00 9.06613889e+01 -9.1662 0.0008 0.0011 0.0014 8.3179 11.6992 28.5175 45.1046 48.5170 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 27.4410 44.8274 48.2772 59.2650 62.8690 69.1417 84.7222 89.1544 120.5644 161.1047 166.0756 186.7724 209.7336 222.8688 225.5115 239.4088 261.2936 284.6625 290.0697 307.0056 319.3109 334.6436 356.5766 365.7489 368.6087 381.8595 429.2620 431.8274 466.0891 491.7636 505.3358 511.8246 597.4117 609.8715 646.3120 673.3231 740.2325 756.1600 780.3242 811.3732 882.5664 924.3889 961.7276 980.9025 998.0717 1037.1989 1143.6313 1356.3899 1583.6274 1616.0388 1619.9143 1621.8644 1644.7658 1721.0126 1769.0991 2279.3070 2680.3172 2890.8806 3351.0818 3394.8201 3411.5574 3489.4619 3529.3250 3626.2568 3815.8738 3819.6771 3825.9059 3828.2946 3833.3720 6.9660 8.8859 5.6806 7.1105 6.6780 6.9523 6.0639 6.6237 6.7660 5.7876 6.3752 5.5529 4.2210 5.1668 5.1010 4.7718 1.1343 1.5168 2.2052 1.3901 4.2684 2.3532 3.7747 1.2128 1.1877 1.3184 1.3046 1.1496 1.1288 5.9849 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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 -860.0760934 1.017E-9 1.252E-5 0.1853881 0.2059463 -859.8701471 -859.8692029 -859.9398288 -10.1161388,2.1203476,7.9957912,-2.0141028,-12.1147846,-0.505946 C01 [X(B1F3H14O7)] 1.3770685 1.5057196 -1.3909989 -1.3742056 0.1019709 -0.0350597 0.0787029 -1.2519714 0.3296239 -0.0159091 0.3308367 -1.0404953 1.1087126 -0.7195415 0.1279917 -0.7101156 1.0474475 -0.0766579 0.1212378 -0.0690027 0.3871741 0.3449258 0.0334603 -0.0531405 0.0322775 0.6995243 -0.5211442 -0.0545146 -0.5297662 1.3251095 0.5081847 -0.0343933 -0.2551715 -0.0240573 0.3574383 -0.0079612 -0.2473899 0.029105 0.9967185 -0.9740673 0.0991969 0.0586968 0.0908689 -1.0190944 -0.0106492 0.0452335 -0.0136407 -0.8572532 0.3636645 -0.0348973 -0.0642051 -0.0376453 0.3998779 -0.0431504 -0.0207535 -0.0095949 0.3710673 -1.1719176 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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:.6359,1.4673,1.3536;1.4246,.7874,1.4248;.704,1.9475,.4534;2.7712,-.4472,.6257;.9667,.2362,-2.2965;.8324,.1601,-3.2498;-1.4135,-.1234,1.2603;-.2054,.9006,1.3285;.2378,-.2599,-1.8801;-2.1026,.1396,1.8836;2.4288,-.3016,1.5398;1.8306,-1.06,1.7294;.4097,-2.1065,2.0982;.3637,-2.8312,1.4622;-.2945,-1.4851,1.8213;.8281,2.6067,-.947;.8553,1.8241,-1.5451;-.0002,3.0598,-1.153;3.299,-.6034,-1.0427;2.5209,-.3028,-1.5588;3.9893,.046,-1.2259;-1.9393,-.3592,-.0801;-.9397,-1.084,-.8029;-3.1251,-1.1229,-.0453;-2.1896,.8523,-.7679; 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:.6359,1.4673,1.3536;1.4246,.7874,1.4248;.704,1.9475,.4534;2.7712,-.4472,.6257;.9667,.2362,-2.2965;.8324,.1601,-3.2498;-1.4135,-.1234,1.2603;-.2054,.9006,1.3285;.2378,-.2599,-1.8801;-2.1026,.1396,1.8836;2.4288,-.3016,1.5398;1.8306,-1.06,1.7294;.4097,-2.1065,2.0982;.3637,-2.8312,1.4622;-.2945,-1.4851,1.8213;.8281,2.6067,-.947;.8553,1.8241,-1.5451;-.0002,3.0598,-1.153;3.299,-.6034,-1.0427;2.5209,-.3028,-1.5588;3.9893,.046,-1.2259;-1.9393,-.3592,-.0801;-.9397,-1.084,-.8029;-3.1251,-1.1229,-.0453;-2.1896,.8523,-.7679; 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/ CONF22 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 51 806.9555902290 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) -0.0260248912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.043749 0.000000 1.022493 1.675966 0.000000 2.958800 1.994003 3.168241 0.000000 3.866223 3.789627 3.249516 3.501711 0.000000 4.789334 4.753487 4.113934 4.375700 0.965712 0.000000 2.595947 2.985157 3.069713 4.244853 4.294810 5.046313 0.000000 1.014704 1.636788 1.639746 3.342256 3.867276 4.752466 1.585109 0.000000 3.687570 3.664396 3.245757 3.568249 0.975079 1.551100 3.550715 3.440689 0.000000 3.089203 3.615414 3.631903 5.067577 5.186843 5.913248 0.965704 2.118143 4.450022 0.000000 2.525463 1.485726 3.035383 0.986920 4.140489 5.069657 3.856547 2.903270 4.061811 4.565796 0.000000 2.820571 1.915791 3.455757 1.574219 4.316645 5.222699 3.408986 2.854809 4.025630 4.114957 0.984380 0.000000 3.657508 3.139694 4.384793 3.240036 5.011114 5.823817 2.821079 3.164355 4.389377 3.376748 2.765205 1.802818 0.000000 4.308490 3.771085 4.895860 3.489870 4.888775 5.600940 3.245181 3.777314 4.218882 3.884039 3.266513 2.315292 0.965342 0.000000 3.130671 2.876919 3.827623 3.450373 4.637824 5.449069 1.849577 2.437680 3.935103 2.431593 2.982719 2.169186 0.979131 1.540837 0.000000 2.574491 3.048212 1.552822 3.946608 2.731252 3.359817 4.165428 3.026098 3.071880 4.763250 4.147856 4.648967 5.626970 5.965863 5.066271 0.000000 2.928721 3.196746 2.007967 3.679951 1.760317 2.382323 4.100037 3.199287 2.199233 4.831421 4.063368 4.471160 5.377880 5.563971 4.858547 0.985293 0.000000 3.037002 3.720069 2.076891 4.810737 3.196112 3.673891 4.237219 3.295761 3.406630 4.708359 4.944651 5.350891 6.117857 6.455642 5.439560 0.966296 1.553142 0.000000 4.137854 3.396499 3.934413 1.756860 2.777804 3.396769 5.267036 4.490615 3.192253 6.188111 2.741834 3.170006 4.524660 4.455776 4.679024 4.052087 3.480974 4.931079 0.000000 3.894618 3.360376 3.523339 2.203514 1.802772 2.434041 4.843410 4.149380 2.306018 5.781217 3.099951 3.444073 4.591710 4.491415 4.555130 3.421277 2.701553 4.222239 0.980903 0.000000 4.463045 3.762115 4.150796 2.270592 3.212215 3.751685 5.949801 4.985086 3.820458 6.840276 3.194526 3.823192 5.338222 5.352568 5.475499 4.077759 3.617434 5.000396 0.965354 1.545606 0.000000 3.467438 3.859423 3.548553 4.763866 3.702976 4.242549 1.459024 2.564669 2.826610 2.032629 4.659158 4.239967 3.649045 3.713900 2.754645 4.148149 3.837053 4.074408 5.331619 4.699261 6.051934 0.000000 3.693467 3.748914 3.670073 4.026983 2.758215 3.267271 2.324687 3.003424 1.796062 3.172874 4.176974 3.753314 3.358988 3.143620 2.731960 4.094758 3.497093 4.263289 4.272544 3.627232 5.074520 1.430767 0.000000 4.776099 5.148791 4.933314 5.972648 4.863926 5.251337 2.373473 3.808728 3.926844 2.521966 5.833778 5.264241 4.249311 4.166793 3.409900 5.509196 5.174716 5.337307 6.521766 5.902539 7.305824 1.410857 2.313341 0.000000 3.586458 4.227886 3.326260 5.314174 3.560716 3.971320 2.380788 2.886952 2.892404 2.747043 5.290268 5.104451 4.870855 5.006074 3.969725 3.495300 3.289375 3.132905 5.685029 4.914119 6.248146 1.415442 2.304909 2.301860 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:-.6902,.2198,1.9626;-1.3585,.8213,1.4326;-.9088,-.759,1.7632;-2.57,1.1831,-.1094;-1.1539,-1.7859,-1.31;-1.0945,-2.4967,-1.9611;1.5583,.792,.7981;.2211,.4118,1.5597;-.3249,-1.2785,-1.3871;2.2525,.999,1.4366;-2.1739,1.7431,.6002;-1.4543,2.2582,.1691;.1344,2.9548,-.3216;.2323,2.9021,-1.2805;.7102,2.2444,.0284;-1.2537,-2.2247,1.3839;-1.2159,-2.2006,.3996;-.5242,-2.7971,1.6558;-3.2138,.0777,-1.3136;-2.5383,-.6321,-1.3581;-4.0072,-.3505,-.9685;1.993,-.183,-.1965;1.0534,-.1324,-1.2743;3.2783,.1202,-.6931;1.997,-1.4994,.3236; 0.7819338 0.5319570 0.4446813 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.48D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076093360070 -860.076093360 1 8.572730786075e+02 -3.653106233439e+03 1.128816120628e+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. PT78.100S Tue Apr 25 05:55:15 2023 -24.64683 -24.63821 -24.63605 -19.17265 -19.14172 -19.13733 -19.12993 -19.12684 -19.12671 -19.12548 -6.85444 -1.19569 -1.15423 -1.14794 -1.07757 -1.03454 -1.02459 -1.01841 -1.01680 -1.01014 -1.00183 -0.57891 -0.57450 -0.56637 -0.55245 -0.54176 -0.53868 -0.53433 -0.53275 -0.52355 -0.49754 -0.49513 -0.44346 -0.43487 -0.42400 -0.41822 -0.41310 -0.41147 -0.40515 -0.40086 -0.38737 -0.38467 -0.38337 -0.36755 -0.36090 -0.34089 -0.33640 -0.33367 -0.32770 -0.32472 -0.32285 -0.00623 0.01912 0.02520 0.03077 0.05623 0.07102 0.07768 0.09271 0.10043 0.11333 0.12319 0.12687 0.13187 0.14169 0.14774 0.15265 0.15700 0.16484 0.16958 0.17308 0.17899 0.18802 0.19925 0.20355 0.20840 0.21082 0.22486 0.23045 0.23632 0.23925 0.24250 0.25289 0.25853 0.26312 0.26465 0.26612 0.27612 0.27918 0.28777 0.28811 0.29550 0.29798 0.30122 0.31306 0.31499 0.32090 0.32642 0.33817 0.34935 0.35939 0.36770 0.38618 0.39127 0.40360 0.41306 0.43488 0.45524 0.46651 0.47662 0.48799 0.49879 0.50414 0.52384 0.52593 0.53700 0.55125 0.56194 0.56846 0.58258 0.59151 0.59373 0.59876 0.61759 0.62494 0.63185 0.66106 0.67709 0.68368 0.70377 0.77190 0.93669 0.93809 0.95760 0.96525 0.96633 0.98198 1.00109 1.01243 1.02199 1.02678 1.03140 1.04647 1.05331 1.06866 1.07855 1.09194 1.10206 1.10581 1.10614 1.11502 1.13714 1.16629 1.18748 1.19825 1.23499 1.24559 1.25401 1.27937 1.29113 1.30437 1.31559 1.31981 1.34027 1.35233 1.35697 1.36468 1.37758 1.37979 1.39087 1.40573 1.41082 1.42116 1.43474 1.44289 1.46397 1.47126 1.47838 1.48159 1.49782 1.50765 1.53799 1.54478 1.55995 1.58180 1.59223 1.59721 1.61898 1.63245 1.66676 1.66845 1.67441 1.71248 1.72375 1.73769 1.78280 1.81071 1.81657 1.84140 1.88156 1.98319 1.98711 2.00973 2.02878 2.03859 2.04721 2.08693 2.09899 2.12212 2.21417 2.22964 2.26554 2.27521 2.29757 2.30904 2.35408 2.39220 2.40250 2.43943 2.45175 2.50803 2.57940 2.60499 2.62565 2.64056 2.69849 2.70747 2.72240 2.74602 2.75523 2.76129 2.81438 2.84333 2.85638 2.92787 3.08710 3.09399 3.09754 3.10322 3.10778 3.11676 3.12809 3.14309 3.16144 3.17483 3.18438 3.18953 3.20624 3.27773 3.29292 3.29566 3.31787 3.32372 3.32934 3.34796 3.50323 3.51502 3.66577 3.69370 3.71164 3.72655 3.73664 3.78570 3.80778 3.80856 3.82648 3.83656 3.84544 3.86625 3.87928 3.89609 3.90058 3.90662 3.91666 3.92932 3.93167 3.94630 3.96684 3.97030 4.09854 4.22335 4.24519 4.36530 4.65168 4.65519 4.97569 4.99714 5.01154 5.02815 5.03818 5.08855 5.17721 5.32351 5.37121 5.38033 5.40925 5.42437 5.46993 5.55418 5.63678 5.64777 5.67582 5.68722 5.70625 5.74056 5.75749 6.31190 6.32150 6.34583 6.39441 6.41617 6.44644 6.48504 6.57256 6.64598 14.54807 49.87152 49.88550 49.90340 49.91586 49.93754 49.95072 49.98037 66.83006 66.84279 66.85952 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 -0.674824 0.483024 0.509066 0.439026 -0.651055 0.351565 -0.831934 0.484342 0.302390 0.349916 -0.795884 0.408841 -0.692791 0.307511 0.384797 -0.708404 0.404092 0.319493 -0.722003 0.399759 0.313975 0.950472 -0.458968 -0.428189 -0.444217 -0.00000 -4.3332 -4.5110 0.5214 6.2768 -83.0396 -67.8356 -65.2686 13.8685 11.6984 2.5186 -10.9916 4.2123 6.7793 13.8685 11.6984 2.5186 -68.8644 -73.1316 -8.7355 5.3531 -12.3357 16.8869 20.3626 -13.3161 -27.7850 -5.1018 -1556.4720 -1026.8454 -556.9763 114.5718 85.0778 35.0811 -17.4135 15.6728 14.4576 -473.8658 -392.5416 -177.6009 43.1913 44.7053 27.5736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0760934 RMSD=1.483e-09 Dipole=1.3770682,1.5057193,-1.390999 Quadrupole=-10.1161376,2.1203471,7.9957906,-2.0141031,-12.1147863,-0.5059477 PG=C01 [X(B1F3H14O7)] 0 0.6359288973 1.4672924247 1.3535503633 0 1.4246136872 0.7873586321 1.4248085301 0 0.7039666704 1.9474807618 0.4533934557 0 2.7711730207 -0.447247375 0.6256990873 0 0.966747241 0.2361570724 -2.296455827 0 0.832431431 0.1601218004 -3.249754089 0 -1.4134576064 -0.1233884521 1.2603321312 0 -0.2054104347 0.9005955653 1.3285114865 0 0.2377633673 -0.2598518101 -1.8801177881 0 -2.1025837631 0.1396160073 1.8836436111 0 2.4288214082 -0.3015516567 1.5397994366 0 1.8306122316 -1.0599824389 1.7293591028 0 0.4096975772 -2.1064529074 2.0982153551 0 0.3636562358 -2.8312122794 1.4622202685 0 -0.2945223138 -1.4850911764 1.8213007522 0 0.8281324048 2.6067297915 -0.9470461997 0 0.8552846244 1.8241423031 -1.5450614895 0 -0.0001627926 3.0597602164 -1.1530039218 0 3.2990007837 -0.603421229 -1.0427027212 0 2.5208789075 -0.3028268563 -1.5587844751 0 3.9893365145 0.046033964 -1.2258787096 0 -1.9393030736 -0.3592036176 -0.0800519879 0 -0.9396562611 -1.0839602733 -0.8029139561 0 -3.1250758874 -1.1229142355 -0.0453042777 0 -2.1896276359 0.8522613633 -0.7679224951 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:.6359,1.4673,1.3536;1.4246,.7874,1.4248;.704,1.9475,.4534;2.7712,-.4472,.6257;.9667,.2362,-2.2965;.8324,.1601,-3.2498;-1.4135,-.1234,1.2603;-.2054,.9006,1.3285;.2378,-.2599,-1.8801;-2.1026,.1396,1.8836;2.4288,-.3016,1.5398;1.8306,-1.06,1.7294;.4097,-2.1065,2.0982;.3637,-2.8312,1.4622;-.2945,-1.4851,1.8213;.8281,2.6067,-.947;.8553,1.8241,-1.5451;-.0002,3.0598,-1.153;3.299,-.6034,-1.0427;2.5209,-.3028,-1.5588;3.9893,.046,-1.2259;-1.9393,-.3592,-.0801;-.9397,-1.084,-.8029;-3.1251,-1.1229,-.0453;-2.1896,.8523,-.7679; 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/ CONF22 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 51 806.9555902290 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) -0.0260248912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.043749 0.000000 1.022493 1.675966 0.000000 2.958800 1.994003 3.168241 0.000000 3.866223 3.789627 3.249516 3.501711 0.000000 4.789334 4.753487 4.113934 4.375700 0.965712 0.000000 2.595947 2.985157 3.069713 4.244853 4.294810 5.046313 0.000000 1.014704 1.636788 1.639746 3.342256 3.867276 4.752466 1.585109 0.000000 3.687570 3.664396 3.245757 3.568249 0.975079 1.551100 3.550715 3.440689 0.000000 3.089203 3.615414 3.631903 5.067577 5.186843 5.913248 0.965704 2.118143 4.450022 0.000000 2.525463 1.485726 3.035383 0.986920 4.140489 5.069657 3.856547 2.903270 4.061811 4.565796 0.000000 2.820571 1.915791 3.455757 1.574219 4.316645 5.222699 3.408986 2.854809 4.025630 4.114957 0.984380 0.000000 3.657508 3.139694 4.384793 3.240036 5.011114 5.823817 2.821079 3.164355 4.389377 3.376748 2.765205 1.802818 0.000000 4.308490 3.771085 4.895860 3.489870 4.888775 5.600940 3.245181 3.777314 4.218882 3.884039 3.266513 2.315292 0.965342 0.000000 3.130671 2.876919 3.827623 3.450373 4.637824 5.449069 1.849577 2.437680 3.935103 2.431593 2.982719 2.169186 0.979131 1.540837 0.000000 2.574491 3.048212 1.552822 3.946608 2.731252 3.359817 4.165428 3.026098 3.071880 4.763250 4.147856 4.648967 5.626970 5.965863 5.066271 0.000000 2.928721 3.196746 2.007967 3.679951 1.760317 2.382323 4.100037 3.199287 2.199233 4.831421 4.063368 4.471160 5.377880 5.563971 4.858547 0.985293 0.000000 3.037002 3.720069 2.076891 4.810737 3.196112 3.673891 4.237219 3.295761 3.406630 4.708359 4.944651 5.350891 6.117857 6.455642 5.439560 0.966296 1.553142 0.000000 4.137854 3.396499 3.934413 1.756860 2.777804 3.396769 5.267036 4.490615 3.192253 6.188111 2.741834 3.170006 4.524660 4.455776 4.679024 4.052087 3.480974 4.931079 0.000000 3.894618 3.360376 3.523339 2.203514 1.802772 2.434041 4.843410 4.149380 2.306018 5.781217 3.099951 3.444073 4.591710 4.491415 4.555130 3.421277 2.701553 4.222239 0.980903 0.000000 4.463045 3.762115 4.150796 2.270592 3.212215 3.751685 5.949801 4.985086 3.820458 6.840276 3.194526 3.823192 5.338222 5.352568 5.475499 4.077759 3.617434 5.000396 0.965354 1.545606 0.000000 3.467438 3.859423 3.548553 4.763866 3.702976 4.242549 1.459024 2.564669 2.826610 2.032629 4.659158 4.239967 3.649045 3.713900 2.754645 4.148149 3.837053 4.074408 5.331619 4.699261 6.051934 0.000000 3.693467 3.748914 3.670073 4.026983 2.758215 3.267271 2.324687 3.003424 1.796062 3.172874 4.176974 3.753314 3.358988 3.143620 2.731960 4.094758 3.497093 4.263289 4.272544 3.627232 5.074520 1.430767 0.000000 4.776099 5.148791 4.933314 5.972648 4.863926 5.251337 2.373473 3.808728 3.926844 2.521966 5.833778 5.264241 4.249311 4.166793 3.409900 5.509196 5.174716 5.337307 6.521766 5.902539 7.305824 1.410857 2.313341 0.000000 3.586458 4.227886 3.326260 5.314174 3.560716 3.971320 2.380788 2.886952 2.892404 2.747043 5.290268 5.104451 4.870855 5.006074 3.969725 3.495300 3.289375 3.132905 5.685029 4.914119 6.248146 1.415442 2.304909 2.301860 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:-.6902,.2198,1.9626;-1.3585,.8213,1.4326;-.9088,-.759,1.7632;-2.57,1.1831,-.1094;-1.1539,-1.7859,-1.31;-1.0945,-2.4967,-1.9611;1.5583,.792,.7981;.2211,.4118,1.5597;-.3249,-1.2785,-1.3871;2.2525,.999,1.4366;-2.1739,1.7431,.6002;-1.4543,2.2582,.1691;.1344,2.9548,-.3216;.2323,2.9021,-1.2805;.7102,2.2444,.0284;-1.2537,-2.2247,1.3839;-1.2159,-2.2006,.3996;-.5242,-2.7971,1.6558;-3.2138,.0777,-1.3136;-2.5383,-.6321,-1.3581;-4.0072,-.3505,-.9685;1.993,-.183,-.1965;1.0534,-.1324,-1.2743;3.2783,.1202,-.6931;1.997,-1.4994,.3236; 0.7819338 0.5319570 0.4446813 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.48D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076093360070 -860.076093360 1 8.572730786075e+02 -3.653106233439e+03 1.128816120628e+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 7.7743 159.48 0.0300 0.000 49 52 -0.16154 50 52 0.22540 51 52 0.60920 51 54 0.15727 -859.790392478 2 Singlet-A 7.8670 157.60 0.0258 0.000 48 52 0.14418 49 52 0.48819 49 53 0.11301 50 52 -0.37719 51 52 0.25287 3 Singlet-A 7.9110 156.72 0.0401 0.000 49 52 0.42825 50 52 0.49204 50 53 -0.17104 50 54 0.10762 4 Singlet-A 8.0936 153.19 0.0219 0.000 46 52 0.14588 47 52 -0.22192 48 52 0.59949 5 Singlet-A 8.1334 152.44 0.0931 0.000 47 52 0.61374 47 53 -0.19300 48 52 0.23855 6 Singlet-A 8.2727 149.87 0.0788 0.000 46 52 0.64163 46 53 -0.14150 47 52 0.10836 48 52 -0.11283 7 Singlet-A 8.6301 143.67 0.0030 0.000 49 52 0.10571 49 53 -0.38360 50 53 0.27505 51 52 -0.13468 51 53 0.41880 51 54 0.18010 8 Singlet-A 8.6691 143.02 0.0175 0.000 48 53 -0.11360 49 52 0.11619 49 53 -0.23723 50 52 0.11609 50 53 0.36042 50 54 -0.12340 51 52 0.10045 51 53 -0.35472 51 54 -0.28809 9 Singlet-A 8.6968 142.56 0.0177 0.000 48 52 -0.12454 49 53 0.39150 50 52 0.17487 50 53 0.40078 50 56 -0.18885 51 54 0.24647 10 Singlet-A 8.7474 141.74 0.0185 0.000 45 52 0.24932 49 53 -0.22916 50 54 0.11827 51 53 -0.37626 51 54 0.44208 11 Singlet-A 8.7952 140.97 0.0386 0.000 45 52 0.63384 45 53 0.11472 51 53 0.15642 51 54 -0.18694 12 Singlet-A 8.8494 140.10 0.0033 0.000 49 54 0.50522 50 53 -0.12493 50 54 -0.41724 51 54 0.12742 13 Singlet-A 8.9152 139.07 0.0139 0.000 44 52 0.11620 48 53 0.21892 48 54 0.13192 49 54 0.39454 50 53 0.18016 50 54 0.41170 50 56 0.10083 14 Singlet-A 8.9494 138.54 0.0046 0.000 44 52 0.18263 46 52 0.11445 47 53 -0.12183 48 53 0.55235 49 53 -0.15665 49 54 -0.12432 49 55 0.11409 50 54 -0.18663 15 Singlet-A 8.9635 138.32 0.0049 0.000 44 52 0.53864 47 52 0.12397 47 53 0.36429 48 53 -0.12997 16 Singlet-A 8.9746 138.15 0.0152 0.000 44 52 -0.34094 47 52 0.18142 47 53 0.49787 48 53 0.20702 17 Singlet-A 8.9939 137.85 0.0013 0.000 44 52 0.12917 49 55 -0.40020 50 55 0.25212 51 55 0.46611 18 Singlet-A 9.0445 137.08 0.0148 0.000 48 54 -0.19291 49 55 0.39040 50 55 -0.15880 51 55 0.46809 19 Singlet-A 9.0741 136.64 0.0096 0.000 46 52 0.14454 46 53 0.31027 47 54 0.17290 47 55 -0.10399 48 53 -0.10917 48 54 0.43345 50 55 -0.23050 51 55 0.16559 20 Singlet-A 9.1132 136.05 0.0056 0.000 46 53 -0.41653 46 54 -0.11334 47 54 -0.18530 48 54 0.44032 49 54 -0.12833 PT3530.500S Tue Apr 25 06:02:38 2023 -24.64683 -24.63821 -24.63605 -19.17265 -19.14172 -19.13733 -19.12993 -19.12684 -19.12671 -19.12548 -6.85444 -1.19569 -1.15423 -1.14794 -1.07757 -1.03454 -1.02459 -1.01841 -1.01680 -1.01014 -1.00183 -0.57891 -0.57450 -0.56637 -0.55245 -0.54176 -0.53868 -0.53433 -0.53275 -0.52355 -0.49754 -0.49513 -0.44346 -0.43487 -0.42400 -0.41822 -0.41310 -0.41147 -0.40515 -0.40086 -0.38737 -0.38467 -0.38337 -0.36755 -0.36090 -0.34089 -0.33640 -0.33367 -0.32770 -0.32472 -0.32285 -0.00623 0.01912 0.02520 0.03077 0.05623 0.07102 0.07768 0.09271 0.10043 0.11333 0.12319 0.12687 0.13187 0.14169 0.14774 0.15265 0.15700 0.16484 0.16958 0.17308 0.17899 0.18802 0.19925 0.20355 0.20840 0.21082 0.22486 0.23045 0.23632 0.23925 0.24250 0.25289 0.25853 0.26312 0.26465 0.26612 0.27612 0.27918 0.28777 0.28811 0.29550 0.29798 0.30122 0.31306 0.31499 0.32090 0.32642 0.33817 0.34935 0.35939 0.36770 0.38618 0.39127 0.40360 0.41306 0.43488 0.45524 0.46651 0.47662 0.48799 0.49879 0.50414 0.52384 0.52593 0.53700 0.55125 0.56194 0.56846 0.58258 0.59151 0.59373 0.59876 0.61759 0.62494 0.63185 0.66106 0.67709 0.68368 0.70377 0.77190 0.93669 0.93809 0.95760 0.96525 0.96633 0.98198 1.00109 1.01243 1.02199 1.02678 1.03140 1.04647 1.05331 1.06866 1.07855 1.09194 1.10206 1.10581 1.10614 1.11502 1.13714 1.16629 1.18748 1.19825 1.23499 1.24559 1.25401 1.27937 1.29113 1.30437 1.31559 1.31981 1.34027 1.35233 1.35697 1.36468 1.37758 1.37979 1.39087 1.40573 1.41082 1.42116 1.43474 1.44289 1.46397 1.47126 1.47838 1.48159 1.49782 1.50765 1.53799 1.54478 1.55995 1.58180 1.59223 1.59721 1.61898 1.63245 1.66676 1.66845 1.67441 1.71248 1.72375 1.73769 1.78280 1.81071 1.81657 1.84140 1.88156 1.98319 1.98711 2.00973 2.02878 2.03859 2.04721 2.08693 2.09899 2.12212 2.21417 2.22964 2.26554 2.27521 2.29757 2.30904 2.35408 2.39220 2.40250 2.43943 2.45175 2.50803 2.57940 2.60499 2.62565 2.64056 2.69849 2.70747 2.72240 2.74602 2.75523 2.76129 2.81438 2.84333 2.85638 2.92787 3.08710 3.09399 3.09754 3.10322 3.10778 3.11676 3.12809 3.14309 3.16144 3.17483 3.18438 3.18953 3.20624 3.27773 3.29292 3.29566 3.31787 3.32372 3.32934 3.34796 3.50323 3.51502 3.66577 3.69370 3.71164 3.72655 3.73664 3.78570 3.80778 3.80856 3.82648 3.83656 3.84544 3.86625 3.87928 3.89609 3.90058 3.90662 3.91666 3.92932 3.93167 3.94630 3.96684 3.97030 4.09854 4.22335 4.24519 4.36530 4.65168 4.65519 4.97569 4.99714 5.01154 5.02815 5.03818 5.08855 5.17721 5.32351 5.37121 5.38033 5.40925 5.42437 5.46993 5.55418 5.63678 5.64777 5.67582 5.68722 5.70625 5.74056 5.75749 6.31190 6.32150 6.34583 6.39441 6.41617 6.44644 6.48504 6.57256 6.64598 14.54807 49.87152 49.88550 49.90340 49.91586 49.93754 49.95072 49.98037 66.83006 66.84279 66.85952 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 -0.674824 0.483024 0.509066 0.439026 -0.651055 0.351565 -0.831934 0.484342 0.302390 0.349916 -0.795884 0.408841 -0.692791 0.307511 0.384797 -0.708404 0.404092 0.319493 -0.722003 0.399759 0.313975 0.950472 -0.458968 -0.428189 -0.444217 -0.00000 -4.3332 -4.5110 0.5214 6.2768 -83.0396 -67.8356 -65.2686 13.8685 11.6984 2.5186 -10.9916 4.2123 6.7793 13.8685 11.6984 2.5186 -68.8644 -73.1316 -8.7355 5.3531 -12.3357 16.8869 20.3626 -13.3161 -27.7850 -5.1018 -1556.4720 -1026.8454 -556.9763 114.5718 85.0778 35.0811 -17.4135 15.6728 14.4576 -473.8658 -392.5416 -177.6009 43.1913 44.7053 27.5736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0760934 RMSD=1.482e-09 PG=C01 [X(B1F3H14O7)] 0 0.6359288973 1.4672924247 1.3535503633 0 1.4246136872 0.7873586321 1.4248085301 0 0.7039666704 1.9474807618 0.4533934557 0 2.7711730207 -0.447247375 0.6256990873 0 0.966747241 0.2361570724 -2.296455827 0 0.832431431 0.1601218004 -3.249754089 0 -1.4134576064 -0.1233884521 1.2603321312 0 -0.2054104347 0.9005955653 1.3285114865 0 0.2377633673 -0.2598518101 -1.8801177881 0 -2.1025837631 0.1396160073 1.8836436111 0 2.4288214082 -0.3015516567 1.5397994366 0 1.8306122316 -1.0599824389 1.7293591028 0 0.4096975772 -2.1064529074 2.0982153551 0 0.3636562358 -2.8312122794 1.4622202685 0 -0.2945223138 -1.4850911764 1.8213007522 0 0.8281324048 2.6067297915 -0.9470461997 0 0.8552846244 1.8241423031 -1.5450614895 0 -0.0001627926 3.0597602164 -1.1530039218 0 3.2990007837 -0.603421229 -1.0427027212 0 2.5208789075 -0.3028268563 -1.5587844751 0 3.9893365145 0.046033964 -1.2258787096 0 -1.9393030736 -0.3592036176 -0.0800519879 0 -0.9396562611 -1.0839602733 -0.8029139561 0 -3.1250758874 -1.1229142355 -0.0453042777 0 -2.1896276359 0.8522613633 -0.7679224951 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:.6359,1.4673,1.3536;1.4246,.7874,1.4248;.704,1.9475,.4534;2.7712,-.4472,.6257;.9667,.2362,-2.2965;.8324,.1601,-3.2498;-1.4135,-.1234,1.2603;-.2054,.9006,1.3285;.2378,-.2599,-1.8801;-2.1026,.1396,1.8836;2.4288,-.3016,1.5398;1.8306,-1.06,1.7294;.4097,-2.1065,2.0982;.3637,-2.8312,1.4622;-.2945,-1.4851,1.8213;.8281,2.6067,-.947;.8553,1.8241,-1.5451;-.0002,3.0598,-1.153;3.299,-.6034,-1.0427;2.5209,-.3028,-1.5588;3.9893,.046,-1.2259;-1.9393,-.3592,-.0801;-.9397,-1.084,-.8029;-3.1251,-1.1229,-.0453;-2.1896,.8523,-.7679; 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/ CONF22 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 51 806.9555902290 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) -0.0260248912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.043749 0.000000 1.022493 1.675966 0.000000 2.958800 1.994003 3.168241 0.000000 3.866223 3.789627 3.249516 3.501711 0.000000 4.789334 4.753487 4.113934 4.375700 0.965712 0.000000 2.595947 2.985157 3.069713 4.244853 4.294810 5.046313 0.000000 1.014704 1.636788 1.639746 3.342256 3.867276 4.752466 1.585109 0.000000 3.687570 3.664396 3.245757 3.568249 0.975079 1.551100 3.550715 3.440689 0.000000 3.089203 3.615414 3.631903 5.067577 5.186843 5.913248 0.965704 2.118143 4.450022 0.000000 2.525463 1.485726 3.035383 0.986920 4.140489 5.069657 3.856547 2.903270 4.061811 4.565796 0.000000 2.820571 1.915791 3.455757 1.574219 4.316645 5.222699 3.408986 2.854809 4.025630 4.114957 0.984380 0.000000 3.657508 3.139694 4.384793 3.240036 5.011114 5.823817 2.821079 3.164355 4.389377 3.376748 2.765205 1.802818 0.000000 4.308490 3.771085 4.895860 3.489870 4.888775 5.600940 3.245181 3.777314 4.218882 3.884039 3.266513 2.315292 0.965342 0.000000 3.130671 2.876919 3.827623 3.450373 4.637824 5.449069 1.849577 2.437680 3.935103 2.431593 2.982719 2.169186 0.979131 1.540837 0.000000 2.574491 3.048212 1.552822 3.946608 2.731252 3.359817 4.165428 3.026098 3.071880 4.763250 4.147856 4.648967 5.626970 5.965863 5.066271 0.000000 2.928721 3.196746 2.007967 3.679951 1.760317 2.382323 4.100037 3.199287 2.199233 4.831421 4.063368 4.471160 5.377880 5.563971 4.858547 0.985293 0.000000 3.037002 3.720069 2.076891 4.810737 3.196112 3.673891 4.237219 3.295761 3.406630 4.708359 4.944651 5.350891 6.117857 6.455642 5.439560 0.966296 1.553142 0.000000 4.137854 3.396499 3.934413 1.756860 2.777804 3.396769 5.267036 4.490615 3.192253 6.188111 2.741834 3.170006 4.524660 4.455776 4.679024 4.052087 3.480974 4.931079 0.000000 3.894618 3.360376 3.523339 2.203514 1.802772 2.434041 4.843410 4.149380 2.306018 5.781217 3.099951 3.444073 4.591710 4.491415 4.555130 3.421277 2.701553 4.222239 0.980903 0.000000 4.463045 3.762115 4.150796 2.270592 3.212215 3.751685 5.949801 4.985086 3.820458 6.840276 3.194526 3.823192 5.338222 5.352568 5.475499 4.077759 3.617434 5.000396 0.965354 1.545606 0.000000 3.467438 3.859423 3.548553 4.763866 3.702976 4.242549 1.459024 2.564669 2.826610 2.032629 4.659158 4.239967 3.649045 3.713900 2.754645 4.148149 3.837053 4.074408 5.331619 4.699261 6.051934 0.000000 3.693467 3.748914 3.670073 4.026983 2.758215 3.267271 2.324687 3.003424 1.796062 3.172874 4.176974 3.753314 3.358988 3.143620 2.731960 4.094758 3.497093 4.263289 4.272544 3.627232 5.074520 1.430767 0.000000 4.776099 5.148791 4.933314 5.972648 4.863926 5.251337 2.373473 3.808728 3.926844 2.521966 5.833778 5.264241 4.249311 4.166793 3.409900 5.509196 5.174716 5.337307 6.521766 5.902539 7.305824 1.410857 2.313341 0.000000 3.586458 4.227886 3.326260 5.314174 3.560716 3.971320 2.380788 2.886952 2.892404 2.747043 5.290268 5.104451 4.870855 5.006074 3.969725 3.495300 3.289375 3.132905 5.685029 4.914119 6.248146 1.415442 2.304909 2.301860 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:-.6902,.2198,1.9626;-1.3585,.8213,1.4326;-.9088,-.759,1.7632;-2.57,1.1831,-.1094;-1.1539,-1.7859,-1.31;-1.0945,-2.4967,-1.9611;1.5583,.792,.7981;.2211,.4118,1.5597;-.3249,-1.2785,-1.3871;2.2525,.999,1.4366;-2.1739,1.7431,.6002;-1.4543,2.2582,.1691;.1344,2.9548,-.3216;.2323,2.9021,-1.2805;.7102,2.2444,.0284;-1.2537,-2.2247,1.3839;-1.2159,-2.2006,.3996;-.5242,-2.7971,1.6558;-3.2138,.0777,-1.3136;-2.5383,-.6321,-1.3581;-4.0072,-.3505,-.9685;1.993,-.183,-.1965;1.0534,-.1324,-1.2743;3.2783,.1202,-.6931;1.997,-1.4994,.3236; 0.7819338 0.5319570 0.4446813 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 5.26D-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= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081486121799 -860.098824267632 -0.017338145833 -860.116453300010 -0.017629032378 -860.116590806875 -0.000137506864 -860.116599434064 -0.000008627189 -860.116600305186 -0.000000871122 -860.116600333408 -0.000000028222 -860.116600343895 -0.000000010487 -860.116600343946 -0.000000000051 -860.116600343978 -0.000000000032 -860.116600344 10 8.571589947615e+02 -3.653377511113e+03 1.129160975164e+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. PT1670.900S Tue Apr 25 06:06:08 2023 -24.64498 -24.63638 -24.63408 -19.17206 -19.14130 -19.13707 -19.12800 -19.12669 -19.12650 -19.12526 -6.84421 -1.19192 -1.15126 -1.14484 -1.07646 -1.03353 -1.02350 -1.01711 -1.01525 -1.00862 -1.00050 -0.57595 -0.57308 -0.56521 -0.55115 -0.54050 -0.53744 -0.53323 -0.53127 -0.52082 -0.49459 -0.49219 -0.44253 -0.43464 -0.42327 -0.41738 -0.41223 -0.41122 -0.40507 -0.40050 -0.38668 -0.38412 -0.38312 -0.36674 -0.35984 -0.34097 -0.33659 -0.33364 -0.32733 -0.32490 -0.32305 -0.00668 0.01826 0.02475 0.03015 0.05493 0.06873 0.07597 0.09061 0.09761 0.11049 0.11964 0.12421 0.13043 0.13789 0.14570 0.14904 0.15466 0.16169 0.16692 0.17039 0.17494 0.18397 0.19431 0.19642 0.20520 0.20904 0.21875 0.22410 0.22949 0.23319 0.23606 0.24195 0.25095 0.25578 0.25732 0.26246 0.26608 0.27255 0.27540 0.28101 0.28587 0.28770 0.29645 0.29790 0.30670 0.31072 0.31194 0.32891 0.34174 0.35343 0.36029 0.37605 0.38204 0.38910 0.39877 0.41136 0.42533 0.43928 0.44330 0.45205 0.46525 0.46977 0.48275 0.48326 0.49821 0.50029 0.51111 0.51719 0.52787 0.53323 0.53807 0.54981 0.55912 0.57160 0.58065 0.58312 0.58868 0.60169 0.60384 0.61750 0.62055 0.63395 0.64008 0.64885 0.66594 0.68430 0.70258 0.70811 0.71606 0.72994 0.74397 0.75554 0.76392 0.77490 0.78155 0.79522 0.81178 0.81823 0.83737 0.84639 0.85885 0.87323 0.88842 0.89276 0.90476 0.91074 0.92068 0.92310 0.92854 0.93265 0.95127 0.95739 0.97070 0.98283 0.98400 1.00125 1.00782 1.01494 1.01683 1.02730 1.03577 1.04324 1.04849 1.06119 1.06635 1.07106 1.07649 1.08838 1.09555 1.10830 1.11471 1.12423 1.13403 1.14369 1.15683 1.16136 1.16691 1.16891 1.18527 1.20260 1.21376 1.22101 1.22674 1.23299 1.25736 1.26116 1.27575 1.28353 1.29128 1.30181 1.30663 1.32194 1.32739 1.33162 1.33591 1.35382 1.35738 1.36554 1.37551 1.38999 1.39365 1.40486 1.41182 1.42193 1.43355 1.43904 1.44465 1.45233 1.46295 1.47476 1.48320 1.49516 1.50245 1.50895 1.54825 1.55507 1.55904 1.56879 1.57387 1.59686 1.60232 1.61196 1.63084 1.64400 1.64875 1.65799 1.66792 1.68791 1.69958 1.72586 1.73458 1.74756 1.75556 1.78670 1.79896 1.80991 1.82017 1.83089 1.83699 1.86087 1.87659 1.91942 1.94233 1.96097 1.98738 2.00212 2.03787 2.06949 2.09472 2.12138 2.17416 2.19228 2.21065 2.21845 2.26044 2.26725 2.28792 2.31968 2.33667 2.35867 2.41049 2.46613 2.53132 2.57322 2.59438 2.67346 2.69825 2.70940 2.72797 2.74192 2.76525 2.77193 2.79240 2.79580 2.82327 2.85174 2.86623 2.87541 2.93480 2.95987 2.98646 2.99755 3.01523 3.08314 3.12342 3.13986 3.16941 3.19450 3.21213 3.23446 3.25180 3.25919 3.26166 3.28475 3.30300 3.32214 3.34084 3.36657 3.36829 3.39045 3.40172 3.41831 3.42556 3.43380 3.45078 3.45535 3.46779 3.47708 3.49300 3.50083 3.50767 3.51955 3.54541 3.55671 3.58309 3.59734 3.60620 3.62935 3.65420 3.74761 3.79866 3.81181 3.81902 3.86017 3.89331 3.93352 3.99163 4.01981 4.03168 4.03771 4.04600 4.07274 4.10195 4.13089 4.16324 4.18682 4.19545 4.20045 4.21535 4.22118 4.22900 4.25718 4.32546 4.32986 4.35215 4.36667 4.37736 4.40335 4.44312 4.62363 4.63120 4.63735 4.64376 4.64759 4.65430 4.66045 4.67747 4.68584 4.69289 4.69603 4.71932 4.73487 4.74456 4.77380 4.80288 4.81597 4.83047 4.85190 4.88294 4.88833 4.89101 4.90747 4.91081 4.92918 4.95109 4.97011 4.99337 5.02655 5.02849 5.03133 5.04003 5.06146 5.08168 5.12176 5.12766 5.14965 5.15797 5.16542 5.17514 5.18985 5.20729 5.23110 5.24924 5.27152 5.28539 5.30402 5.30556 5.31412 5.32634 5.34074 5.35293 5.37161 5.37736 5.37926 5.40601 5.41879 5.43343 5.43971 5.45725 5.46621 5.47609 5.47967 5.51400 5.54097 5.55548 5.57265 5.58135 5.58887 5.59142 5.60739 5.62241 5.63226 5.65161 5.66608 5.69209 5.69506 5.71477 5.75679 5.77434 5.77836 5.79164 5.80060 5.84008 5.86505 5.91811 5.94389 5.95690 5.96187 6.11430 6.37863 6.42938 6.48679 6.49562 6.52817 6.58191 6.65349 6.65576 6.65713 6.66162 6.69346 6.71541 6.72385 6.73325 6.74633 6.80104 6.82582 6.86776 6.88108 6.92322 6.93654 6.95102 6.97102 6.97968 6.99132 7.00422 7.01179 7.02814 7.03741 7.04381 7.09760 7.10680 7.12720 7.14705 7.16805 7.22873 7.34839 7.37164 7.38196 7.41900 7.44355 7.65839 8.04221 8.06497 14.36824 14.37730 14.38738 14.39199 14.39376 14.40124 14.40901 14.41733 14.42285 14.42969 14.43738 14.44349 14.44867 14.45597 14.46195 14.47692 14.48336 14.49213 14.51008 14.53163 14.58346 14.66483 14.66924 14.67290 14.68060 14.68504 14.70353 14.84304 14.89926 14.98778 15.03941 15.05229 15.06543 15.06950 15.07891 15.99264 19.33460 19.34800 19.36220 19.36762 19.36917 19.38815 19.40354 19.43295 19.45522 19.46820 19.48513 19.54951 19.57327 19.62459 19.63321 50.00433 50.01030 50.03202 50.04430 50.06584 50.08225 50.17657 66.99339 67.06328 67.07342 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 -0.920259 0.631911 0.618001 0.502072 -0.657757 0.309965 -1.019471 0.653844 0.338582 0.319985 -0.956714 0.474339 -0.757254 0.287343 0.455608 -0.776318 0.471253 0.286728 -0.786113 0.466295 0.295210 1.206967 -0.456689 -0.515753 -0.471774 -0.00000 -4.5619 -4.2638 0.6828 6.2815 -82.2374 -67.0220 -64.4945 13.4986 11.3275 2.4759 -10.9861 4.2293 6.7568 13.4986 11.3275 2.4759 -70.0808 -69.8186 -7.5754 4.0757 -11.4899 17.1249 18.9894 -12.9690 -26.5674 -4.7277 -1547.5309 -1014.6776 -551.3498 110.1240 83.1001 33.4917 -16.1257 14.2673 13.4636 -469.8727 -388.3127 -176.5086 41.9582 43.0008 26.8246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF22water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1166003 RMSD=2.452e-09 Dipole=1.4776169,1.508584,-1.2838944 Quadrupole=-10.0563492,2.1587619,7.8975873,-1.9712351,-11.7372003,-0.4728834 PG=C01 [X(B1F3H14O7)] 0 0.6359288973 1.4672924247 1.3535503633 0 1.4246136872 0.7873586321 1.4248085301 0 0.7039666704 1.9474807618 0.4533934557 0 2.7711730207 -0.447247375 0.6256990873 0 0.966747241 0.2361570724 -2.296455827 0 0.832431431 0.1601218004 -3.249754089 0 -1.4134576064 -0.1233884521 1.2603321312 0 -0.2054104347 0.9005955653 1.3285114865 0 0.2377633673 -0.2598518101 -1.8801177881 0 -2.1025837631 0.1396160073 1.8836436111 0 2.4288214082 -0.3015516567 1.5397994366 0 1.8306122316 -1.0599824389 1.7293591028 0 0.4096975772 -2.1064529074 2.0982153551 0 0.3636562358 -2.8312122794 1.4622202685 0 -0.2945223138 -1.4850911764 1.8213007522 0 0.8281324048 2.6067297915 -0.9470461997 0 0.8552846244 1.8241423031 -1.5450614895 0 -0.0001627926 3.0597602164 -1.1530039218 0 3.2990007837 -0.603421229 -1.0427027212 0 2.5208789075 -0.3028268563 -1.5587844751 0 3.9893365145 0.046033964 -1.2258787096 0 -1.9393030736 -0.3592036176 -0.0800519879 0 -0.9396562611 -1.0839602733 -0.8029139561 0 -3.1250758874 -1.1229142355 -0.0453042777 0 -2.1896276359 0.8522613633 -0.7679224951