Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF167 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:-.1811,2.389,-.5357;-.1736,2.6395,.4491;.8274,2.3013,-.8491;-1.0321,2.838,2.3099;2.6442,-.3645,-.669;2.2469,-.4478,.2045;-1.2103,.0284,-.6048;-.6069,1.4686,-.5937;1.9857,-.7923,-1.2708;-2.0676,.0544,-1.0461;-.1341,2.9527,1.9765;.3595,2.2227,2.3708;.1724,-3.7824,-.9105;.9452,-3.898,-.3479;-.4636,-3.3264,-.3439;2.1744,2.1553,-1.2587;2.7218,2.7046,-.6856;2.4141,1.2106,-1.035;.7135,-1.3844,-2.2416;.0082,-.8571,-1.8306;.5741,-2.276,-1.8652;-1.275,-.6237,.7055;-2.241,-.0277,1.5215;-1.6005,-1.9949,.5744;-.0146,-.5121,1.2996; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071897/Gau-25994.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071897/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF16 #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/ CONF167 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 1 1 1 2 3 4 5 5 5 7 7 7 9 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 12 14 15 21 24 17 18 20 21 23 24 25 1.0162 1.0597 1.0158 1.5597 1.4154 0.9647 0.9632 0.9894 1.6334 1.5615 0.9646 1.465 1.7063 0.9653 0.9629 0.9661 1.8281 1.977 0.9643 1.0 0.9717 0.9778 1.3979 1.4154 1.3979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 9 9 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 107.4505 106.3681 107.8871 103.8636 103.2116 100.7696 108.7701 114.914 112.4568 106.916 105.1336 104.1784 104.0313 103.1616 93.556 108.0344 105.1222 105.6083 96.4446 101.7547 103.2057 111.2767 111.0098 107.7437 107.9508 109.9304 108.9087 124.2814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 5 13 5 13 1 1 1 5 13 5 13 2 3 8 9 15 18 21 2 3 8 9 15 18 21 11 16 7 19 24 16 19 11 16 7 19 24 16 19 6 13 4 1 5 4 6 6 13 4 1 5 4 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.2743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.84 177.9311 173.0655 168.0127 176.3376 174.1367 180.9428 180.3919 183.0963 181.3989 172.0588 184.6681 188.9251 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 8 8 8 10 10 10 14 14 15 15 14 21 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 19 19 19 19 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 23 24 25 23 24 25 9 20 9 20 22 22 15 15 15 113.074 -14.0724 -132.938 99.9155 -167.4762 -57.5406 -52.9985 56.9372 -26.0357 86.2097 -140.0369 -27.7915 -43.8904 69.7443 62.5718 176.2065 48.3389 -56.1663 -56.9141 -161.4192 70.4204 -169.324 -50.1561 -54.7411 65.5144 -175.3176 -14.8391 -112.6801 89.5974 -8.2435 72.2939 -29.7364 63.5976 -174.1921 -54.8689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 798.4558905577 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= 1.88D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 80 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00176 0.00288 0.00290 0.00532 0.00604 0.00645 0.00848 0.01053 0.01262 0.01318 0.01818 0.01901 0.02319 0.02392 0.02508 0.02851 0.02972 0.03304 0.03342 0.03949 0.04598 0.04935 0.04997 0.05519 0.06227 0.06438 0.07040 0.07336 0.07583 0.07974 0.08273 0.08656 0.08861 0.09402 0.09638 0.09937 0.10135 0.10492 0.11115 0.11712 0.12414 0.13021 0.14863 0.15855 0.16966 0.20760 0.22369 0.24298 0.32296 0.37192 0.37874 0.40369 0.40696 0.43229 0.45429 0.47872 0.48732 0.49960 0.51535 0.53309 0.54515 0.54678 0.55045 0.55621 0.56003 0.58223 0.58664 0.62945 -2.94694189e-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 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 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 1.91581 1.95624 1.92521 3.01637 2.84308 1.82613 1.83433 1.85828 3.24874 2.95855 1.82554 2.74812 3.44795 1.83990 1.82443 1.83710 3.52524 3.55173 1.82572 1.87610 1.84583 1.84975 2.69562 2.68760 2.67521 1.91096 1.81769 1.88281 1.78585 1.74437 1.81100 1.91571 1.97773 1.95637 1.94921 1.74121 1.83800 1.82711 1.90730 1.64161 1.93298 1.81042 1.85033 1.59311 1.74986 1.79201 1.95180 1.94632 1.89040 1.88102 1.88866 1.90446 2.06942 3.03763 3.08065 3.04273 2.95314 3.06101 3.03486 2.99429 3.33422 3.09588 3.21668 3.34489 3.00041 3.25236 3.35398 1.71925 -0.46448 -2.56303 1.53643 2.38487 -1.99474 -1.93228 -0.02871 -0.37663 1.60415 -2.34126 -0.36049 -0.65067 1.36912 1.17283 -3.09057 0.70600 -1.07836 -1.05302 -2.83738 1.09367 -3.08190 -0.98602 -1.08641 1.02120 3.11708 -0.42435 -2.02650 1.41411 -0.18804 1.44563 -0.47034 1.12351 -3.01115 -0.96407 -0.00000 0.00001 0.00000 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 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -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 0.00001 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 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00005 0.00007 0.00001 0.00017 -0.00023 -0.00000 0.00000 0.00000 -0.00013 -0.00005 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00037 -0.00001 0.00000 0.00002 -0.00000 0.00002 0.00003 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00006 -0.00008 -0.00002 0.00001 -0.00001 0.00005 0.00002 0.00002 -0.00001 0.00051 0.00027 -0.00009 0.00002 0.00001 -0.00000 -0.00032 -0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00000 0.00001 -0.00016 -0.00005 -0.00000 0.00005 0.00005 -0.00024 0.00007 0.00011 0.00003 -0.00006 -0.00008 0.00002 0.00004 -0.00009 0.00006 -0.00029 -0.00027 -0.00026 -0.00024 0.00004 0.00008 0.00000 0.00004 0.00031 0.00031 0.00031 0.00031 -0.00011 -0.00019 -0.00013 -0.00021 -0.00002 -0.00001 0.00004 0.00006 0.00001 -0.00002 -0.00000 0.00003 -0.00000 0.00002 0.00011 0.00013 0.00025 0.00027 0.00048 -0.00012 0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00010 -0.00000 -0.00000 -0.00001 0.00009 0.00010 0.00000 -0.00002 0.00005 -0.00001 -0.00000 -0.00001 -0.00005 0.00009 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00006 -0.00001 -0.00005 -0.00001 -0.00001 0.00005 0.00002 -0.00008 0.00008 0.00002 -0.00001 0.00004 0.00007 0.00001 0.00007 -0.00002 -0.00005 0.00016 0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00006 -0.00010 -0.00001 -0.00001 0.00000 -0.00006 0.00011 -0.00001 -0.00009 -0.00003 0.00001 0.00002 -0.00005 0.00008 -0.00001 0.00001 -0.00005 -0.00002 -0.00008 -0.00002 0.00003 -0.00010 -0.00005 -0.00004 -0.00001 -0.00003 -0.00000 -0.00000 0.00006 -0.00002 0.00004 0.00009 0.00009 0.00015 0.00016 -0.00007 -0.00007 -0.00007 -0.00012 -0.00011 -0.00012 -0.00015 -0.00011 -0.00013 -0.00009 0.00022 0.00017 -0.00009 -0.00006 -0.00007 -0.00006 0.00009 -0.00000 0.00019 -0.00033 -0.00001 -0.00000 -0.00001 -0.00004 0.00005 -0.00000 -0.00003 0.00007 -0.00002 -0.00001 -0.00001 -0.00042 0.00008 -0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00008 -0.00001 -0.00011 -0.00009 -0.00003 0.00007 0.00001 -0.00003 0.00010 0.00003 -0.00001 0.00055 0.00034 -0.00008 0.00009 -0.00001 -0.00005 -0.00015 -0.00002 0.00005 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00010 -0.00015 -0.00001 0.00004 0.00005 -0.00030 0.00018 0.00010 -0.00005 -0.00009 -0.00007 0.00004 -0.00001 -0.00002 0.00005 -0.00028 -0.00032 -0.00027 -0.00032 0.00002 0.00011 -0.00010 -0.00001 0.00027 0.00029 0.00028 0.00030 -0.00011 -0.00012 -0.00016 -0.00017 0.00007 0.00009 0.00020 0.00021 -0.00006 -0.00009 -0.00007 -0.00009 -0.00012 -0.00010 -0.00004 0.00001 0.00012 0.00018 0.00070 0.00005 -0.00006 -0.00003 -0.00006 1.91575 1.95633 1.92521 3.01656 2.84275 1.82612 1.83433 1.85827 3.24870 2.95859 1.82554 2.74809 3.44802 1.83987 1.82442 1.83708 3.52481 3.55182 1.82572 1.87610 1.84581 1.84977 2.69563 2.68758 2.67523 1.91097 1.81769 1.88273 1.78583 1.74425 1.81091 1.91568 1.97779 1.95638 1.94918 1.74131 1.83803 1.82710 1.90785 1.64195 1.93290 1.81050 1.85032 1.59307 1.74971 1.79200 1.95185 1.94631 1.89039 1.88098 1.88865 1.90448 2.06932 3.03748 3.08064 3.04277 2.95319 3.06071 3.03504 2.99439 3.33416 3.09579 3.21660 3.34493 3.00040 3.25235 3.35403 1.71898 -0.46480 -2.56330 1.53611 2.38489 -1.99463 -1.93238 -0.02872 -0.37635 1.60444 -2.34098 -0.36019 -0.65079 1.36899 1.17267 -3.09074 0.70607 -1.07827 -1.05283 -2.83716 1.09361 -3.08199 -0.98609 -1.08650 1.02109 3.11698 -0.42439 -2.02649 1.41423 -0.18786 1.44632 -0.47029 1.12345 -3.01118 -0.96413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000007 0.000823 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.465182e-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 1 1 1 2 3 4 5 5 5 7 7 7 9 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 12 14 15 21 24 17 18 20 21 23 24 25 1.0138 1.0352 1.0188 1.5962 1.5045 0.9663 0.9707 0.9834 1.7192 1.5656 0.966 1.4542 1.8246 0.9736 0.9654 0.9721 1.8655 1.8795 0.9661 0.9928 0.9768 0.9788 1.4265 1.4222 1.4157 -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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 9 9 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 109.4901 104.146 107.8769 102.3216 99.9448 103.7627 109.7619 113.3154 112.0917 111.6814 99.7643 105.3096 104.6857 109.28 94.0572 110.7518 103.7293 106.0162 91.2787 100.2596 102.6747 111.83 111.5157 108.3119 107.7745 108.2123 109.1176 118.5691 -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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 1 5 13 5 13 1 1 1 5 13 5 2 3 8 9 15 18 21 2 3 8 9 15 18 11 16 7 19 24 16 19 11 16 7 19 24 16 6 13 4 1 5 4 6 6 13 4 1 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.0432 -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 = 0.0 176.5085 174.3358 169.2022 175.3831 173.8845 171.5604 191.0366 177.381 184.3021 191.6479 171.911 186.3467 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 8 8 8 10 10 10 14 14 15 15 14 21 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 19 19 19 19 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 23 24 25 23 24 25 9 20 9 20 22 22 15 15 98.5059 -26.6125 -146.8508 88.0307 136.6433 -114.2902 -110.7116 -1.645 -21.5791 91.9108 -134.1445 -20.6547 -37.2808 78.4446 67.1979 -177.0767 40.4506 -61.7853 -60.3339 -162.5698 62.6627 -176.5799 -56.4947 -62.2468 58.5106 178.5957 -24.3136 -116.1101 81.0225 -10.7741 82.8282 -26.9485 64.3723 -172.5263 -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) -0.0253248534 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:-.1811,2.389,-.5357;-.1736,2.6395,.4491;.8274,2.3013,-.8491;-1.0321,2.838,2.3099;2.6442,-.3645,-.669;2.2469,-.4478,.2045;-1.2103,.0284,-.6048;-.607,1.4686,-.5937;1.9857,-.7923,-1.2708;-2.0676,.0544,-1.0461;-.1341,2.9527,1.9765;.3595,2.2227,2.3708;.1724,-3.7824,-.9105;.9452,-3.898,-.3479;-.4636,-3.3264,-.344;2.1744,2.1553,-1.2587;2.7218,2.7046,-.6856;2.4141,1.2106,-1.035;.7135,-1.3844,-2.2416;.0082,-.8572,-1.8306;.5741,-2.276,-1.8652;-1.275,-.6237,.7055;-2.241,-.0277,1.5215;-1.6005,-1.9949,.5744;-.0146,-.5121,1.2996; 0.000000 1.016236 0.000000 1.059684 1.673782 0.000000 3.003888 2.058874 3.704681 0.000000 3.947374 4.267797 3.231063 5.713553 0.000000 3.806638 3.930672 3.268434 5.097160 0.963182 0.000000 2.576122 3.000585 3.062372 4.052257 3.875037 3.582443 0.000000 1.015775 1.626756 1.678078 3.238335 3.733080 3.529035 1.561529 0.000000 3.918609 4.404261 3.330118 5.925104 0.989390 1.537302 3.366203 3.505927 0.000000 3.044606 3.536376 3.669950 4.481450 4.745448 4.520104 0.964610 2.082832 4.146870 0.000000 2.575160 1.559700 3.054951 0.964715 5.071614 4.513609 4.046329 3.005359 5.391019 4.612472 0.000000 2.961023 2.037321 3.254602 1.522746 4.599315 3.922625 4.016621 3.207931 4.999565 4.718866 0.965332 0.000000 6.192810 6.573346 6.119161 7.459928 4.224991 4.082419 4.065349 5.317918 3.515500 4.444862 7.334137 6.845649 0.000000 6.389855 6.680307 6.220686 7.506494 3.933939 3.728755 4.486516 5.591969 3.402959 5.018594 7.314375 6.722953 0.962865 0.000000 5.725596 6.025416 5.795983 6.735419 4.305536 3.991761 3.446784 4.803658 3.644198 3.807354 6.702258 6.232203 0.966090 1.520363 0.000000 2.474973 2.943423 1.415428 4.845822 2.630190 2.987034 4.050618 2.940996 2.953645 4.738515 4.053553 4.058464 6.275794 6.243677 6.151864 0.000000 2.923926 3.110519 1.943809 4.804467 3.070080 3.309893 4.757160 3.552053 3.621098 5.485675 3.912159 3.892855 6.973606 6.845811 6.829145 0.964290 0.000000 2.893611 3.307640 1.934394 5.070802 1.633367 2.077191 3.836572 3.064000 2.061730 4.628498 4.312487 4.104293 5.474588 5.359879 5.417006 0.999976 1.564831 0.000000 4.236564 4.921229 3.941628 6.449134 2.690898 3.035054 2.894161 3.549444 1.706279 3.351714 6.109086 5.866033 2.795541 3.155632 2.959439 3.953445 4.813957 3.328951 0.000000 3.499984 4.178147 3.407399 5.646246 2.922440 3.053001 1.942096 2.705081 2.056183 2.399073 5.387897 5.221186 3.070924 3.510453 2.920664 3.754235 4.621778 3.270626 0.971746 0.000000 4.909129 5.484253 4.695562 6.794371 3.061077 3.228597 3.175341 4.127140 2.132428 3.616662 6.526789 6.182847 1.828118 2.251828 2.120006 4.750288 5.550707 4.028810 0.977797 1.527909 0.000000 3.437056 3.453611 3.923307 3.823121 4.161342 3.561713 1.464964 2.551825 3.816561 2.038669 3.963279 3.680610 3.831904 4.093930 3.010720 4.845514 5.384001 4.472552 3.635665 2.851852 3.571760 0.000000 3.783610 3.540948 4.523148 3.208577 5.364401 4.695956 2.363594 3.063198 5.123092 2.574827 3.678108 3.542310 5.082943 5.350309 4.185746 5.655995 6.080002 5.453364 4.972985 4.121150 4.944596 1.397927 0.000000 4.739777 4.850755 5.135992 5.166426 4.714014 4.163265 2.374100 3.787800 4.208517 2.654050 5.347426 4.985692 2.922801 3.309523 1.977037 5.902045 6.508116 5.383565 3.695537 3.109110 3.280115 1.415415 2.275355 0.000000 3.436904 3.268208 3.638794 3.644015 3.311529 2.513485 2.312711 2.803322 3.269010 3.168373 3.532264 2.960805 3.951507 3.885907 3.289928 4.295480 4.666455 3.783729 3.719020 3.149299 3.670661 1.397946 2.289270 2.289121 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:2.2494,.2198,1.0798;2.7007,-.3561,.3745;2.2217,1.2123,.7095;3.1801,-2.1511,-.5127;-.1037,2.4824,-1.1396;-.0492,1.6392,-1.6021;-.1805,-.6313,1.1658;1.2924,-.1131,1.1517;-.7259,2.3027,-.3916;-.3531,-1.053,2.016;3.3309,-1.2292,-.7538;2.7663,-1.0909,-1.5245;-3.7719,.5485,-.3299;-3.6711,.8275,-1.246;-3.2881,-.2865,-.2848;2.1586,2.5318,.2011;2.879,2.6432,-.4302;1.3188,2.5626,-.3408;-1.6602,1.8476,.9617;-1.1485,1.0522,1.185;-2.4627,1.485,.5368;-.545,-1.4859,.0331;.0868,-2.7304,.1127;-1.9423,-1.7077,-.0062;-.1574,-.8287,-1.1383; 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0.7713179 0.5872064 0.3986035 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= 335 335 335 335 335 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= 1.74D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 2.97505400e+00 -1.98985573e-01 -9.08240660e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000330079 0.001763978 -0.000469198 -0.000127777 -0.000661531 -0.002260158 -0.003012696 0.000399319 0.001062434 -0.002879997 0.000430347 0.001226338 0.002407703 -0.000722179 -0.000983522 -0.001365492 -0.000639830 0.003778499 0.001792425 -0.000037233 -0.002914256 -0.000500871 -0.001509127 0.000314774 -0.000504113 -0.000520544 -0.000980736 -0.000979548 -0.000760821 0.000446405 0.000594748 0.001007479 0.000459552 0.001740280 -0.001421199 0.001123127 0.000542243 -0.001230682 -0.002953878 0.002739131 -0.001334933 0.001400282 -0.004049822 0.003374518 0.002979229 0.001908478 0.000138848 -0.002070914 0.001955027 0.001783665 0.000833333 0.000191083 0.000492613 -0.000363460 0.001560854 -0.000123487 -0.002809958 -0.003366223 0.002580324 0.002649263 -0.000339494 -0.002383289 0.000031826 0.000448534 0.002581463 -0.008441548 -0.007370387 0.005230434 0.006912225 -0.001284289 -0.009755180 -0.002288817 0.009570123 0.001317046 0.003319158 0.009755180 0.002847844 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.073364103977 -860.073364940374 -0.000000836398 -860.073364927250 0.000000013125 -860.073364957681 -0.000000030431 -860.073364957803 -0.000000000122 -860.073364957829 -0.000000000026 -860.073364958 6 8.572745313475e+02 -3.655737006848e+03 1.129924552946e+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) PT37175.300S Tue Apr 25 13:54:39 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 -0.744447 0.506632 0.548048 0.316331 -0.673876 0.292991 -0.836650 0.497951 0.402138 0.326215 -0.589419 0.315209 -0.640271 0.310603 0.322577 -0.754894 0.330764 0.456890 -0.808448 0.383489 0.415943 0.996901 -0.444103 -0.471942 -0.458632 -0.00000 -24.64915 -24.64913 -24.64787 -19.17859 -19.14453 -19.13690 -19.13405 -19.13000 -19.12178 -19.11502 -6.86210 -1.20349 -1.16079 -1.15843 -1.08358 -1.03181 -1.02655 -1.02192 -1.01790 -1.00913 -0.99643 -0.58343 -0.58066 -0.57258 -0.55303 -0.54253 -0.54119 -0.53121 -0.52661 -0.51725 -0.50639 -0.49845 -0.45062 -0.43287 -0.42343 -0.42121 -0.42045 -0.41174 -0.41042 -0.40457 -0.39842 -0.38919 -0.38298 -0.37474 -0.36795 -0.34448 -0.33833 -0.33189 -0.32596 -0.32283 -0.31510 -0.00591 0.01747 0.02617 0.03055 0.06046 0.07241 0.08429 0.09526 0.10453 0.10881 0.12033 0.13578 0.13771 0.14486 0.14542 0.14798 0.15831 0.16121 0.16877 0.17404 0.17886 0.18738 0.18935 0.19350 0.19894 0.21596 0.22257 0.22568 0.23322 0.23656 0.23964 0.24273 0.24727 0.25660 0.26401 0.26831 0.26966 0.27827 0.28298 0.28463 0.28769 0.29317 0.29658 0.30786 0.31346 0.33002 0.33592 0.34106 0.35380 0.36147 0.37425 0.38513 0.39621 0.41203 0.42032 0.43875 0.47385 0.48252 0.48428 0.50068 0.50575 0.51545 0.52458 0.53209 0.54083 0.54689 0.55718 0.56106 0.56496 0.58454 0.58570 0.60167 0.61766 0.64250 0.64679 0.66214 0.66814 0.67821 0.69831 0.76501 0.90879 0.94293 0.95229 0.96180 0.96987 0.97070 0.98031 0.99014 0.99535 1.02185 1.02379 1.03204 1.04592 1.05355 1.06602 1.07828 1.08065 1.09978 1.10197 1.12580 1.12935 1.16762 1.19335 1.21283 1.21702 1.23548 1.25827 1.26602 1.28704 1.29252 1.29855 1.33229 1.34266 1.34698 1.35366 1.35781 1.36808 1.37781 1.38583 1.38731 1.40245 1.40926 1.42179 1.43261 1.44931 1.46035 1.46921 1.47959 1.48756 1.50110 1.51536 1.55743 1.56184 1.57758 1.59755 1.61156 1.62263 1.63453 1.66317 1.66988 1.69409 1.70466 1.71700 1.74070 1.77906 1.78685 1.82247 1.85400 1.88528 1.92038 2.00058 2.00669 2.01422 2.03231 2.07362 2.11013 2.12497 2.20337 2.21190 2.22098 2.24657 2.28371 2.28527 2.30591 2.34471 2.37856 2.38891 2.41772 2.44734 2.47584 2.57488 2.59408 2.62864 2.66672 2.69039 2.70630 2.72094 2.72418 2.74279 2.76419 2.79232 2.80396 2.84108 2.86682 3.08236 3.08929 3.09983 3.10023 3.11140 3.13886 3.14033 3.14897 3.15098 3.15885 3.17110 3.18573 3.22143 3.27674 3.29181 3.30717 3.31550 3.33034 3.34788 3.39167 3.49271 3.51486 3.65902 3.69187 3.69501 3.71216 3.76532 3.77760 3.79910 3.80746 3.81879 3.84151 3.85315 3.85547 3.87160 3.88122 3.89454 3.90097 3.90446 3.92877 3.93450 3.94508 3.95866 3.96777 4.09281 4.21336 4.23897 4.36173 4.64341 4.66300 4.96634 4.97239 5.01156 5.02496 5.05150 5.10938 5.18026 5.30386 5.36559 5.36882 5.38955 5.43571 5.47646 5.55336 5.61708 5.63238 5.65139 5.68345 5.69100 5.73498 5.76221 6.31471 6.33302 6.39373 6.41099 6.43374 6.45837 6.47840 6.63866 6.67511 14.54636 49.85401 49.88200 49.89020 49.90475 49.92103 49.94977 49.97299 66.82306 66.84493 66.85848 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 -0.701289 0.488318 0.558292 0.335464 -0.656048 0.296459 -0.802115 0.494965 0.357044 0.334387 -0.660535 0.336885 -0.653235 0.313423 0.314030 -0.748964 0.331075 0.427780 -0.789610 0.385219 0.398051 0.997004 -0.451435 -0.428665 -0.476500 -0.00000 3.21319422e+00 -6.39595273e-01 3.57979680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1671 -1.6257 0.9099 8.3769 -59.8819 -83.0866 -68.6295 -1.4611 8.1984 -10.9214 10.6508 -12.5540 1.9032 -1.4611 8.1984 -10.9214 110.3177 -31.3820 5.4193 46.1201 -14.9295 -34.0189 -2.7550 -18.2927 -5.2464 -12.3595 -1602.5938 -1332.9660 -316.4270 -102.7127 160.4837 -6.9340 -37.4926 13.1448 -25.5126 -397.4651 -336.3743 -270.1483 -81.5633 -23.7536 36.3788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.073365 6.515E-9 1.046E-5 3.0413179,8.9662908,-12.0076087,-6.1680417,4.7742831,1.5566088 C01 [X(B1F3H14O7)] -0.6017298 3.0768989 1.0161019 -0.000019894 0.000008484 0.000005002 -0.000006111 0.000005310 -0.000007890 0.000010321 -0.000006082 -0.000011087 0.000007810 0.000003097 -0.000004771 -0.000003979 -0.000006067 -0.000013314 0.000003057 0.000005456 -0.000010924 0.000003276 -0.000013714 0.000023155 0.000003967 0.000001466 -0.000005630 -0.000000457 0.000009399 0.000000557 -0.000000889 -0.000006054 0.000007474 -0.000003837 -0.000009800 -0.000000462 0.000013999 0.000013025 0.000007691 0.000015454 0.000013104 0.000007430 -0.000000400 -0.000005161 0.000010782 0.000010205 -0.000011335 0.000006820 -0.000022376 -0.000005246 -0.000008654 -0.000006873 0.000002452 -0.000019024 -0.000006601 0.000016841 -0.000012251 -0.000008457 -0.000008556 0.000012880 0.000001149 -0.000006532 0.000000011 -0.000014088 -0.000004392 -0.000004660 -0.000022577 -0.000009277 -0.000011992 0.000012786 -0.000008763 0.000012773 0.000009404 0.000016434 0.000013766 0.000025111 0.000005912 0.000002322 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:-.0934,2.4125,-.5288;-.1963,2.6567,.4498;.9125,2.3596,-.7676;-1.19,3.3955,2.2071;2.5847,-.4681,-.7755;2.0387,-.5323,.0244;-1.0498,.0165,-.5056;-.4799,1.4721,-.5927;1.9876,-.832,-1.4669;-1.9699,.0079,-.7998;-.5059,2.741,2.0134;-.9334,1.876,2.1439;-.0003,-3.7471,-.9011;.8026,-4.0523,-.4604;-.4528,-3.1994,-.2375;2.3488,2.1955,-1.1844;2.9364,2.6696,-.5816;2.5277,1.2299,-1.0383;.5309,-1.4132,-2.3993;-.0639,-.8586,-1.8583;.4144,-2.3014,-2.0047;-.89,-.5865,.8081;-1.6081,.1295,1.8113;-1.3486,-1.9327,.8233;.4848,-.5612,1.1449; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF167 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:-.0934,2.4125,-.5288;-.1963,2.6567,.4498;.9125,2.3596,-.7676;-1.19,3.3955,2.2071;2.5847,-.4681,-.7755;2.0387,-.5323,.0244;-1.0498,.0165,-.5056;-.4799,1.4721,-.5927;1.9876,-.832,-1.4669;-1.9699,.0079,-.7998;-.5059,2.741,2.0134;-.9334,1.876,2.1439;-.0003,-3.7471,-.9011;.8026,-4.0523,-.4604;-.4528,-3.1994,-.2375;2.3488,2.1955,-1.1844;2.9364,2.6696,-.5816;2.5277,1.2299,-1.0383;.5309,-1.4132,-2.3993;-.0639,-.8586,-1.8583;.4144,-2.3014,-2.0047;-.89,-.5865,.8081;-1.6081,.1295,1.8113;-1.3486,-1.9327,.8233;.4848,-.5612,1.1449; Optimization 7H2O-BF3/ CONF167 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/CONF167/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 1 1 1 2 3 4 5 5 5 7 7 7 9 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 12 14 15 21 24 17 18 20 21 23 24 25 1.0138 1.0352 1.0188 1.5962 1.5045 0.9663 0.9707 0.9834 1.7192 1.5656 0.966 1.4542 1.8246 0.9736 0.9654 0.9721 1.8655 1.8795 0.9661 0.9928 0.9768 0.9788 1.4265 1.4222 1.4157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 9 9 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 109.4901 104.146 107.8769 102.3216 99.9448 103.7627 109.7619 113.3154 112.0917 111.6814 99.7643 105.3096 104.6857 109.28 94.0572 110.7518 103.7293 106.0162 91.2787 100.2596 102.6747 111.83 111.5157 108.3119 107.7745 108.2123 109.1176 118.5691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 5 13 5 13 1 1 1 5 13 5 13 2 3 8 9 15 18 21 2 3 8 9 15 18 21 11 16 7 19 24 16 19 11 16 7 19 24 16 19 6 13 4 1 5 4 6 6 13 4 1 5 4 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.0432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.5085 174.3358 169.2022 175.3831 173.8845 171.5604 191.0366 177.381 184.3021 191.6479 171.911 186.3467 192.1686 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 8 8 8 10 10 10 14 14 15 15 14 21 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 19 19 19 19 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 23 24 25 23 24 25 9 20 9 20 22 22 15 15 15 98.5059 -26.6125 -146.8508 88.0307 136.6433 -114.2902 -110.7116 -1.645 -21.5791 91.9108 -134.1445 -20.6547 -37.2808 78.4446 67.1979 -177.0767 40.4506 -61.7853 -60.3339 -162.5698 62.6627 -176.5799 -56.4947 -62.2468 58.5106 178.5957 -24.3136 -116.1101 81.0225 -10.7741 82.8282 -26.9485 64.3723 -172.5263 -55.2372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00121 0.00230 0.00250 0.00284 0.00392 0.00474 0.00537 0.00651 0.00704 0.00798 0.00964 0.01075 0.01182 0.01217 0.01315 0.01347 0.01374 0.01571 0.01766 0.01841 0.01907 0.02078 0.02201 0.02323 0.02564 0.02779 0.02994 0.03106 0.03310 0.03674 0.03812 0.04106 0.04517 0.05110 0.05255 0.05916 0.06419 0.06790 0.07092 0.07318 0.07991 0.08391 0.08834 0.10180 0.12351 0.14207 0.14686 0.17706 0.23782 0.24267 0.25883 0.28756 0.33684 0.35450 0.38031 0.38035 0.42887 0.45658 0.46174 0.47472 0.47773 0.50046 0.51099 0.51947 0.52040 0.52369 0.52596 0.53128 Angle between quadratic step and forces= 68.49 degrees. 1 2 0.00075641 0.00000066 0.00000073 0.00000015 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 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 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 1.91581 1.95624 1.92521 3.01637 2.84308 1.82613 1.83433 1.85828 3.24874 2.95855 1.82554 2.74812 3.44795 1.83990 1.82443 1.83710 3.52524 3.55173 1.82572 1.87610 1.84583 1.84975 2.69562 2.68760 2.67521 1.91096 1.81769 1.88281 1.78585 1.74437 1.81100 1.91571 1.97773 1.95637 1.94921 1.74121 1.83800 1.82711 1.90730 1.64161 1.93298 1.81042 1.85033 1.59311 1.74986 1.79201 1.95180 1.94632 1.89040 1.88102 1.88866 1.90446 2.06942 3.03763 3.08065 3.04273 2.95314 3.06101 3.03486 2.99429 3.33422 3.09588 3.21668 3.34489 3.00041 3.25236 3.35398 1.71925 -0.46448 -2.56303 1.53643 2.38487 -1.99474 -1.93228 -0.02871 -0.37663 1.60415 -2.34126 -0.36049 -0.65067 1.36912 1.17283 -3.09057 0.70600 -1.07836 -1.05302 -2.83738 1.09367 -3.08190 -0.98602 -1.08641 1.02120 3.11708 -0.42435 -2.02650 1.41411 -0.18804 1.44563 -0.47034 1.12351 -3.01115 -0.96407 -0.00000 0.00001 0.00000 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 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -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 0.00001 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 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00020 -0.00008 0.00002 -0.00075 -0.00001 -0.00000 -0.00002 0.00015 0.00040 -0.00000 -0.00009 0.00011 -0.00003 -0.00001 -0.00002 -0.00051 0.00040 -0.00000 -0.00003 -0.00002 -0.00000 0.00001 -0.00006 0.00012 -0.00001 -0.00001 -0.00021 -0.00004 -0.00012 0.00004 -0.00005 0.00027 0.00005 -0.00029 0.00015 0.00003 -0.00002 0.00230 0.00042 0.00016 0.00034 0.00001 -0.00017 0.00060 0.00003 0.00012 0.00001 -0.00005 -0.00005 -0.00007 0.00004 0.00004 -0.00013 -0.00006 0.00002 0.00002 -0.00065 0.00010 0.00008 -0.00017 -0.00011 0.00004 0.00015 -0.00006 -0.00001 0.00013 0.00024 -0.00000 0.00014 -0.00010 0.00041 0.00047 0.00015 0.00021 -0.00022 0.00006 -0.00011 0.00017 -0.00002 0.00036 -0.00007 0.00030 0.00029 0.00030 0.00044 0.00046 -0.00069 -0.00066 -0.00064 -0.00087 -0.00084 -0.00082 -0.00029 -0.00016 0.00004 0.00017 0.00267 0.00019 0.00006 0.00018 0.00009 -0.00002 0.00020 -0.00008 0.00002 -0.00075 -0.00001 -0.00000 -0.00002 0.00015 0.00040 -0.00000 -0.00009 0.00011 -0.00003 -0.00001 -0.00002 -0.00051 0.00040 -0.00000 -0.00003 -0.00002 -0.00000 0.00001 -0.00006 0.00012 -0.00001 -0.00001 -0.00021 -0.00004 -0.00012 0.00004 -0.00005 0.00027 0.00005 -0.00029 0.00015 0.00003 -0.00002 0.00230 0.00042 0.00016 0.00034 0.00001 -0.00017 0.00060 0.00003 0.00012 0.00001 -0.00005 -0.00005 -0.00007 0.00004 0.00004 -0.00013 -0.00006 0.00002 0.00002 -0.00065 0.00010 0.00008 -0.00017 -0.00011 0.00004 0.00015 -0.00006 -0.00001 0.00013 0.00024 -0.00000 0.00014 -0.00010 0.00041 0.00047 0.00015 0.00021 -0.00022 0.00006 -0.00011 0.00017 -0.00002 0.00036 -0.00007 0.00030 0.00029 0.00030 0.00044 0.00046 -0.00069 -0.00066 -0.00064 -0.00087 -0.00084 -0.00082 -0.00029 -0.00016 0.00004 0.00017 0.00267 0.00019 0.00006 0.00018 0.00009 1.91579 1.95644 1.92513 3.01639 2.84233 1.82612 1.83433 1.85826 3.24889 2.95895 1.82553 2.74802 3.44806 1.83987 1.82442 1.83707 3.52473 3.55213 1.82572 1.87607 1.84581 1.84975 2.69563 2.68754 2.67533 1.91095 1.81768 1.88260 1.78580 1.74424 1.81104 1.91565 1.97799 1.95642 1.94892 1.74137 1.83803 1.82709 1.90960 1.64203 1.93314 1.81076 1.85034 1.59294 1.75046 1.79204 1.95192 1.94633 1.89035 1.88097 1.88859 1.90450 2.06946 3.03750 3.08060 3.04276 2.95315 3.06036 3.03496 2.99437 3.33405 3.09577 3.21672 3.34504 3.00035 3.25235 3.35411 1.71949 -0.46448 -2.56289 1.53632 2.38529 -1.99427 -1.93213 -0.02851 -0.37685 1.60421 -2.34137 -0.36032 -0.65069 1.36947 1.17275 -3.09027 0.70629 -1.07805 -1.05258 -2.83692 1.09298 -3.08256 -0.98666 -1.08728 1.02036 3.11626 -0.42464 -2.02666 1.41415 -0.18787 1.44830 -0.47015 1.12357 -3.01097 -0.96398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.004337 0.000756 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.426227e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 808.4803517569 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) -0.0263303148 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.013801 0.000000 1.035199 1.673242 0.000000 3.107055 2.149740 3.787141 0.000000 3.940926 4.358874 3.285133 6.170220 0.000000 3.677509 3.917435 3.202971 5.533197 0.970687 0.000000 2.579959 2.934608 3.067479 4.335392 3.676608 3.181368 0.000000 1.018778 1.603290 1.660432 3.470232 3.631715 3.277476 1.565596 0.000000 3.967070 4.540319 3.439667 6.439513 0.983360 1.522045 3.296985 3.487355 0.000000 3.062237 3.424004 3.720219 4.596304 4.579460 4.127966 0.966032 2.099295 4.100260 0.000000 2.596276 1.596194 3.145049 0.966346 5.256260 4.598449 3.750150 2.898682 5.576435 4.186575 0.000000 2.852491 2.005724 3.481115 1.542278 5.137615 4.373300 3.238969 2.803162 5.376228 3.637292 0.973631 0.000000 6.171575 6.547705 6.176002 7.879902 4.177358 3.917800 3.927168 5.250236 3.573491 4.241339 7.130587 6.462367 0.000000 6.526983 6.843781 6.420212 8.158146 4.015234 3.762088 4.470868 5.672837 3.576000 4.928142 7.347145 6.703796 0.965445 0.000000 5.631013 5.901947 5.748756 7.071954 4.120250 3.659204 3.281871 4.685092 3.615513 3.592278 6.352792 5.626920 0.972150 1.533962 0.000000 2.537915 3.059499 1.504493 5.046278 2.705063 2.999734 4.093788 2.979045 3.062033 4.856392 4.321174 4.685318 6.396327 6.476874 6.152303 0.000000 3.041144 3.298156 2.055951 5.033009 3.163247 3.380151 4.789006 3.620118 3.734319 5.586086 4.311489 4.799355 7.064024 7.053490 6.786070 0.966128 0.000000 2.920255 3.416145 1.989502 5.389184 1.719159 2.115214 3.815009 3.049981 2.174138 4.666696 4.560580 4.745836 5.583929 5.586756 5.398494 0.992790 1.564710 0.000000 4.304044 5.020997 4.128210 6.877778 2.783515 2.987294 2.851133 3.551115 1.824574 3.291140 6.148499 5.796875 2.823790 3.286038 2.971829 4.219407 5.075391 3.581232 0.000000 3.531145 4.207431 3.535550 5.991063 2.887937 2.841169 1.888826 2.684587 2.088706 2.346004 5.304940 4.924600 3.043577 3.592275 2.873594 3.950072 4.804202 3.427916 0.976770 0.000000 4.965625 5.566029 4.848054 7.264166 3.095541 3.144148 3.124757 4.127081 2.218876 3.531165 6.512907 6.039746 1.865476 2.366732 2.163722 4.963564 5.752968 4.227295 0.978848 1.527021 0.000000 3.378766 3.335907 3.796250 4.231253 3.820433 3.032249 1.454241 2.523519 3.676509 2.026014 3.559847 2.801839 3.701658 4.060252 2.848123 4.711605 5.212971 4.288253 3.604123 2.804623 3.543202 0.000000 3.603116 3.199015 4.239981 3.316308 4.962705 4.114611 2.385868 2.975650 4.959878 2.638907 2.841700 1.901573 4.997040 5.334752 4.076063 5.375779 5.729784 5.141549 4.968349 4.102040 4.956010 1.426460 0.000000 4.720659 4.746584 5.105628 5.507198 4.491381 3.751417 2.377939 3.788427 4.193702 2.605048 4.895857 4.052451 2.843192 3.281517 1.879497 5.894345 6.443299 5.337897 3.766664 3.161480 3.352925 1.422214 2.301327 0.000000 3.460973 3.361845 3.517331 4.425871 2.847195 1.915982 2.326493 2.843206 3.025468 3.182918 3.555295 2.991518 3.817264 3.855617 3.122557 4.061926 4.407866 3.485384 3.645436 3.067320 3.599083 1.415662 2.302424 2.312053 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:2.2372,.561,1.055;2.7313,-.1075,.4748;2.1581,1.4625,.5524;3.8788,-1.8709,.0328;-.5063,2.2975,-1.1785;-.3729,1.3639,-1.4081;-.0972,-.535,1.1295;1.3009,.1693,1.144;-1.0636,2.2374,-.3706;-.2174,-1.0392,1.9447;3.2212,-1.3312,-.4255;2.4083,-1.867,-.4323;-3.7888,-.0609,-.1234;-3.9356,.2138,-1.0372;-3.0996,-.7442,-.1791;1.9395,2.785,-.1308;2.5787,2.9116,-.8441;1.0556,2.6799,-.5705;-1.9255,1.6528,1.1276;-1.2676,.9421,1.2553;-2.6787,1.1777,.7213;-.3193,-1.3492,-.0549;.6137,-2.4247,-.1418;-1.6274,-1.9071,-.0665;-.1553,-.5279,-1.1963; 0.7713179 0.5872064 0.3986035 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= 1.74D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073364957839 -860.073364958 1 8.572745276678e+02 -3.655737005439e+03 1.129924555216e+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= 3.54D+01 8.87D-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= 1.94D+00 1.33D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.13D-02 2.19D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.24D-05 9.22D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.73D-07 5.70D-05. 49 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.05D-10 1.68D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D-13 4.81D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.19D-16 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 431 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.134 0.215 94.487 -0.287 -1.351 88.042 91.175 -0.216 88.916 -0.354 -1.745 83.845 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4314.900S Tue Apr 25 14:03:48 2023 -24.64915 -24.64913 -24.64787 -19.17859 -19.14453 -19.13690 -19.13405 -19.13000 -19.12178 -19.11502 -6.86210 -1.20349 -1.16079 -1.15843 -1.08358 -1.03181 -1.02655 -1.02192 -1.01790 -1.00913 -0.99643 -0.58343 -0.58066 -0.57258 -0.55303 -0.54253 -0.54119 -0.53121 -0.52661 -0.51725 -0.50639 -0.49845 -0.45062 -0.43287 -0.42343 -0.42121 -0.42045 -0.41174 -0.41042 -0.40457 -0.39842 -0.38919 -0.38298 -0.37474 -0.36795 -0.34448 -0.33833 -0.33189 -0.32596 -0.32283 -0.31510 -0.00591 0.01747 0.02617 0.03055 0.06046 0.07241 0.08429 0.09526 0.10453 0.10881 0.12033 0.13578 0.13771 0.14486 0.14542 0.14798 0.15831 0.16121 0.16877 0.17404 0.17886 0.18738 0.18935 0.19350 0.19894 0.21596 0.22257 0.22568 0.23322 0.23656 0.23964 0.24273 0.24727 0.25660 0.26401 0.26831 0.26966 0.27827 0.28298 0.28463 0.28769 0.29317 0.29658 0.30786 0.31346 0.33002 0.33592 0.34106 0.35380 0.36147 0.37425 0.38513 0.39621 0.41203 0.42032 0.43875 0.47385 0.48252 0.48428 0.50068 0.50575 0.51545 0.52458 0.53209 0.54083 0.54689 0.55718 0.56106 0.56496 0.58454 0.58570 0.60167 0.61766 0.64250 0.64679 0.66214 0.66814 0.67821 0.69831 0.76501 0.90879 0.94293 0.95229 0.96180 0.96987 0.97070 0.98031 0.99014 0.99535 1.02185 1.02379 1.03204 1.04592 1.05355 1.06602 1.07828 1.08065 1.09978 1.10197 1.12580 1.12935 1.16762 1.19335 1.21283 1.21702 1.23548 1.25827 1.26602 1.28704 1.29252 1.29855 1.33229 1.34266 1.34698 1.35366 1.35781 1.36808 1.37781 1.38583 1.38731 1.40245 1.40926 1.42179 1.43261 1.44931 1.46035 1.46921 1.47959 1.48756 1.50110 1.51536 1.55743 1.56184 1.57758 1.59755 1.61156 1.62263 1.63453 1.66317 1.66988 1.69409 1.70466 1.71700 1.74070 1.77906 1.78685 1.82247 1.85400 1.88528 1.92038 2.00058 2.00669 2.01422 2.03231 2.07362 2.11013 2.12497 2.20337 2.21190 2.22098 2.24657 2.28371 2.28527 2.30591 2.34471 2.37856 2.38891 2.41772 2.44734 2.47584 2.57488 2.59408 2.62864 2.66672 2.69039 2.70630 2.72094 2.72418 2.74279 2.76419 2.79232 2.80396 2.84108 2.86682 3.08236 3.08929 3.09983 3.10023 3.11140 3.13886 3.14033 3.14897 3.15098 3.15885 3.17110 3.18573 3.22143 3.27674 3.29181 3.30717 3.31550 3.33034 3.34788 3.39167 3.49271 3.51486 3.65902 3.69187 3.69501 3.71216 3.76532 3.77760 3.79910 3.80746 3.81879 3.84151 3.85315 3.85547 3.87160 3.88122 3.89454 3.90097 3.90446 3.92877 3.93450 3.94508 3.95866 3.96777 4.09281 4.21336 4.23897 4.36173 4.64341 4.66300 4.96634 4.97239 5.01156 5.02496 5.05150 5.10938 5.18026 5.30386 5.36559 5.36882 5.38955 5.43571 5.47646 5.55336 5.61708 5.63238 5.65139 5.68345 5.69100 5.73498 5.76221 6.31471 6.33302 6.39373 6.41099 6.43374 6.45837 6.47840 6.63866 6.67511 14.54636 49.85401 49.88200 49.89020 49.90475 49.92103 49.94977 49.97299 66.82306 66.84493 66.85848 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 -0.701289 0.488318 0.558292 0.335464 -0.656048 0.296459 -0.802116 0.494965 0.357044 0.334387 -0.660535 0.336885 -0.653235 0.313423 0.314030 -0.748963 0.331075 0.427780 -0.789610 0.385219 0.398051 0.997005 -0.451435 -0.428665 -0.476500 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 0.840286 -0.002545 -0.467728 0.011814 -0.025782 0.009892 -0.006340 0.997005 -0.451435 -0.428665 -0.476500 0.00000 3.21319441e+00 -6.39595146e-01 3.57979944e-01 9.71336483e+01 2.14955988e-01 9.44867326e+01 -2.87293051e-01 -1.35076565e+00 8.80416446e+01 -3.5977 -0.0014 -0.0008 -0.0003 12.4109 18.5820 35.0955 43.0405 45.3646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1074 42.8717 45.1719 56.1700 74.6113 80.0360 89.0488 105.3293 133.1141 145.6916 157.7797 163.7294 189.4310 206.8841 228.8872 243.7634 246.0217 253.5275 270.3739 301.3481 311.3090 328.5720 362.4164 366.6468 400.5352 412.3752 436.5965 447.1192 488.8735 504.1989 508.8922 519.1572 551.8148 590.9625 601.2533 624.8220 722.5164 743.1057 820.2761 829.5088 873.3985 889.8500 930.7655 947.4995 992.7034 1007.1914 1131.9949 1351.4380 1603.9875 1606.9087 1627.8912 1659.3101 1667.7740 1720.0074 1756.1620 2436.5315 2754.8069 2915.6970 3240.8759 3439.0241 3533.1197 3584.4719 3657.8629 3684.2243 3726.6745 3802.8884 3816.5924 3821.5710 3831.7326 6.2692 5.7106 10.7508 7.3236 6.4728 5.9857 7.5227 6.7015 5.9297 7.0781 7.2137 7.9650 6.7102 6.3988 6.0814 3.5494 1.2744 1.2296 3.1088 1.1188 4.5535 2.2993 1.1058 5.8826 1.2488 1.2982 1.1739 1.1973 5.7207 3.4281 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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:-.0934,2.4125,-.5288;-.1963,2.6567,.4498;.9125,2.3596,-.7676;-1.19,3.3955,2.2071;2.5847,-.4681,-.7755;2.0387,-.5323,.0244;-1.0498,.0165,-.5056;-.4799,1.4721,-.5927;1.9876,-.832,-1.4669;-1.9699,.0079,-.7998;-.5059,2.741,2.0134;-.9334,1.876,2.1439;-.0003,-3.7471,-.9011;.8026,-4.0523,-.4604;-.4528,-3.1994,-.2375;2.3488,2.1955,-1.1844;2.9364,2.6696,-.5816;2.5277,1.2299,-1.0383;.5309,-1.4132,-2.3993;-.0639,-.8586,-1.8583;.4144,-2.3014,-2.0047;-.89,-.5865,.8081;-1.6081,.1295,1.8113;-1.3486,-1.9327,.8233;.4848,-.5612,1.1449; 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:-.0934,2.4125,-.5288;-.1963,2.6567,.4498;.9125,2.3596,-.7676;-1.19,3.3955,2.2071;2.5847,-.4681,-.7755;2.0387,-.5323,.0244;-1.0498,.0165,-.5056;-.4799,1.4721,-.5927;1.9876,-.832,-1.4669;-1.9699,.0079,-.7998;-.5059,2.741,2.0134;-.9334,1.876,2.1439;-.0003,-3.7471,-.9011;.8026,-4.0523,-.4604;-.4528,-3.1994,-.2375;2.3488,2.1955,-1.1844;2.9364,2.6696,-.5816;2.5277,1.2299,-1.0383;.5309,-1.4132,-2.3993;-.0639,-.8586,-1.8583;.4144,-2.3014,-2.0047;-.89,-.5865,.8081;-1.6081,.1295,1.8113;-1.3486,-1.9327,.8233;.4848,-.5612,1.1449; 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/ CONF167 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 51 808.4803517569 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) -0.0263303148 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.013801 0.000000 1.035199 1.673242 0.000000 3.107055 2.149740 3.787141 0.000000 3.940926 4.358874 3.285133 6.170220 0.000000 3.677509 3.917435 3.202971 5.533197 0.970687 0.000000 2.579959 2.934608 3.067479 4.335392 3.676608 3.181368 0.000000 1.018778 1.603290 1.660432 3.470232 3.631715 3.277476 1.565596 0.000000 3.967070 4.540319 3.439667 6.439513 0.983360 1.522045 3.296985 3.487355 0.000000 3.062237 3.424004 3.720219 4.596304 4.579460 4.127966 0.966032 2.099295 4.100260 0.000000 2.596276 1.596194 3.145049 0.966346 5.256260 4.598449 3.750150 2.898682 5.576435 4.186575 0.000000 2.852491 2.005724 3.481115 1.542278 5.137615 4.373300 3.238969 2.803162 5.376228 3.637292 0.973631 0.000000 6.171575 6.547705 6.176002 7.879902 4.177358 3.917800 3.927168 5.250236 3.573491 4.241339 7.130587 6.462367 0.000000 6.526983 6.843781 6.420212 8.158146 4.015234 3.762088 4.470868 5.672837 3.576000 4.928142 7.347145 6.703796 0.965445 0.000000 5.631013 5.901947 5.748756 7.071954 4.120250 3.659204 3.281871 4.685092 3.615513 3.592278 6.352792 5.626920 0.972150 1.533962 0.000000 2.537915 3.059499 1.504493 5.046278 2.705063 2.999734 4.093788 2.979045 3.062033 4.856392 4.321174 4.685318 6.396327 6.476874 6.152303 0.000000 3.041144 3.298156 2.055951 5.033009 3.163247 3.380151 4.789006 3.620118 3.734319 5.586086 4.311489 4.799355 7.064024 7.053490 6.786070 0.966128 0.000000 2.920255 3.416145 1.989502 5.389184 1.719159 2.115214 3.815009 3.049981 2.174138 4.666696 4.560580 4.745836 5.583929 5.586756 5.398494 0.992790 1.564710 0.000000 4.304044 5.020997 4.128210 6.877778 2.783515 2.987294 2.851133 3.551115 1.824574 3.291140 6.148499 5.796875 2.823790 3.286038 2.971829 4.219407 5.075391 3.581232 0.000000 3.531145 4.207431 3.535550 5.991063 2.887937 2.841169 1.888826 2.684587 2.088706 2.346004 5.304940 4.924600 3.043577 3.592275 2.873594 3.950072 4.804202 3.427916 0.976770 0.000000 4.965625 5.566029 4.848054 7.264166 3.095541 3.144148 3.124757 4.127081 2.218876 3.531165 6.512907 6.039746 1.865476 2.366732 2.163722 4.963564 5.752968 4.227295 0.978848 1.527021 0.000000 3.378766 3.335907 3.796250 4.231253 3.820433 3.032249 1.454241 2.523519 3.676509 2.026014 3.559847 2.801839 3.701658 4.060252 2.848123 4.711605 5.212971 4.288253 3.604123 2.804623 3.543202 0.000000 3.603116 3.199015 4.239981 3.316308 4.962705 4.114611 2.385868 2.975650 4.959878 2.638907 2.841700 1.901573 4.997040 5.334752 4.076063 5.375779 5.729784 5.141549 4.968349 4.102040 4.956010 1.426460 0.000000 4.720659 4.746584 5.105628 5.507198 4.491381 3.751417 2.377939 3.788427 4.193702 2.605048 4.895857 4.052451 2.843192 3.281517 1.879497 5.894345 6.443299 5.337897 3.766664 3.161480 3.352925 1.422214 2.301327 0.000000 3.460973 3.361845 3.517331 4.425871 2.847195 1.915982 2.326493 2.843206 3.025468 3.182918 3.555295 2.991518 3.817264 3.855617 3.122557 4.061926 4.407866 3.485384 3.645436 3.067320 3.599083 1.415662 2.302424 2.312053 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:2.2372,.561,1.055;2.7313,-.1075,.4748;2.1581,1.4625,.5524;3.8788,-1.8709,.0328;-.5063,2.2975,-1.1785;-.3729,1.3639,-1.4081;-.0972,-.535,1.1295;1.3009,.1693,1.144;-1.0636,2.2374,-.3706;-.2174,-1.0392,1.9447;3.2212,-1.3312,-.4255;2.4083,-1.867,-.4323;-3.7888,-.0609,-.1234;-3.9356,.2138,-1.0372;-3.0996,-.7442,-.1791;1.9395,2.785,-.1308;2.5787,2.9116,-.8441;1.0556,2.6799,-.5705;-1.9255,1.6528,1.1276;-1.2676,.9421,1.2553;-2.6787,1.1777,.7213;-.3193,-1.3492,-.0549;.6137,-2.4247,-.1418;-1.6274,-1.9071,-.0665;-.1553,-.5279,-1.1963; 0.7713179 0.5872064 0.3986035 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= 1.74D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073364957833 -860.073364958 1 8.572745322840e+02 -3.655737005837e+03 1.129924550998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT66.400S Tue Apr 25 14:03:57 2023 -24.64915 -24.64913 -24.64787 -19.17859 -19.14453 -19.13690 -19.13405 -19.13000 -19.12178 -19.11502 -6.86210 -1.20349 -1.16079 -1.15843 -1.08358 -1.03181 -1.02655 -1.02192 -1.01790 -1.00913 -0.99643 -0.58343 -0.58066 -0.57258 -0.55303 -0.54253 -0.54119 -0.53121 -0.52661 -0.51725 -0.50639 -0.49845 -0.45062 -0.43287 -0.42343 -0.42121 -0.42045 -0.41174 -0.41042 -0.40457 -0.39842 -0.38919 -0.38298 -0.37474 -0.36795 -0.34448 -0.33833 -0.33189 -0.32596 -0.32283 -0.31510 -0.00591 0.01747 0.02617 0.03055 0.06046 0.07241 0.08429 0.09526 0.10453 0.10881 0.12033 0.13578 0.13771 0.14486 0.14542 0.14798 0.15831 0.16121 0.16877 0.17404 0.17886 0.18738 0.18935 0.19350 0.19894 0.21596 0.22257 0.22568 0.23322 0.23656 0.23964 0.24273 0.24727 0.25660 0.26401 0.26831 0.26966 0.27827 0.28298 0.28463 0.28769 0.29317 0.29658 0.30786 0.31346 0.33002 0.33592 0.34106 0.35380 0.36147 0.37425 0.38513 0.39621 0.41203 0.42032 0.43875 0.47385 0.48252 0.48428 0.50068 0.50575 0.51545 0.52458 0.53209 0.54083 0.54689 0.55718 0.56106 0.56496 0.58454 0.58570 0.60167 0.61766 0.64250 0.64679 0.66214 0.66814 0.67821 0.69831 0.76501 0.90879 0.94293 0.95229 0.96180 0.96987 0.97070 0.98031 0.99014 0.99535 1.02185 1.02379 1.03204 1.04592 1.05355 1.06602 1.07828 1.08065 1.09978 1.10197 1.12580 1.12935 1.16762 1.19335 1.21283 1.21702 1.23548 1.25827 1.26602 1.28704 1.29252 1.29855 1.33229 1.34266 1.34698 1.35366 1.35781 1.36808 1.37781 1.38583 1.38731 1.40245 1.40926 1.42179 1.43261 1.44931 1.46035 1.46921 1.47959 1.48756 1.50110 1.51536 1.55743 1.56184 1.57758 1.59755 1.61156 1.62263 1.63453 1.66317 1.66988 1.69409 1.70466 1.71700 1.74070 1.77906 1.78685 1.82247 1.85400 1.88528 1.92038 2.00058 2.00669 2.01422 2.03231 2.07362 2.11013 2.12497 2.20337 2.21190 2.22098 2.24657 2.28371 2.28527 2.30591 2.34471 2.37856 2.38891 2.41772 2.44734 2.47584 2.57488 2.59408 2.62864 2.66672 2.69039 2.70630 2.72094 2.72418 2.74279 2.76419 2.79232 2.80396 2.84108 2.86682 3.08236 3.08929 3.09983 3.10023 3.11140 3.13886 3.14033 3.14897 3.15098 3.15885 3.17110 3.18573 3.22143 3.27674 3.29181 3.30717 3.31550 3.33034 3.34788 3.39167 3.49271 3.51486 3.65902 3.69187 3.69501 3.71216 3.76532 3.77760 3.79910 3.80746 3.81879 3.84151 3.85315 3.85547 3.87160 3.88122 3.89454 3.90097 3.90446 3.92877 3.93450 3.94508 3.95866 3.96777 4.09281 4.21336 4.23897 4.36173 4.64341 4.66300 4.96634 4.97239 5.01156 5.02496 5.05150 5.10938 5.18026 5.30386 5.36559 5.36882 5.38955 5.43571 5.47646 5.55336 5.61708 5.63238 5.65139 5.68345 5.69100 5.73498 5.76221 6.31471 6.33302 6.39373 6.41099 6.43374 6.45837 6.47840 6.63866 6.67511 14.54636 49.85401 49.88200 49.89019 49.90475 49.92103 49.94977 49.97299 66.82306 66.84493 66.85848 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 -0.701289 0.488318 0.558292 0.335464 -0.656048 0.296459 -0.802115 0.494965 0.357044 0.334387 -0.660535 0.336885 -0.653235 0.313423 0.314030 -0.748964 0.331075 0.427780 -0.789610 0.385219 0.398051 0.997004 -0.451435 -0.428665 -0.476500 -0.00000 8.1671 -1.6257 0.9099 8.3769 -59.8819 -83.0866 -68.6295 -1.4611 8.1984 -10.9214 10.6508 -12.5540 1.9032 -1.4611 8.1984 -10.9214 110.3177 -31.3820 5.4193 46.1201 -14.9295 -34.0189 -2.7550 -18.2927 -5.2464 -12.3595 -1602.5938 -1332.9660 -316.4270 -102.7127 160.4837 -6.9340 -37.4926 13.1448 -25.5126 -397.4651 -336.3743 -270.1483 -81.5633 -23.7536 36.3788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF167 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.073365 RMSD=1.826e-09 Dipole=-0.6017297,3.0768987,1.016102 Quadrupole=3.0413194,8.9662895,-12.0076089,-6.1680416,4.7742827,1.5566091 PG=C01 [X(B1F3H14O7)] 0 -0.0933536065 2.4125384314 -0.5287878867 0 -0.1962710675 2.6567449054 0.4497640191 0 0.9125268198 2.3596135352 -0.7676183217 0 -1.189977302 3.3954997857 2.2070834013 0 2.5847253765 -0.4680692597 -0.775544738 0 2.0387234959 -0.5323306843 0.0244457817 0 -1.0497937691 0.0165264564 -0.5055745779 0 -0.4798608597 1.4720938443 -0.5926935623 0 1.987622556 -0.8320067874 -1.4669305896 0 -1.9698724624 0.0078563869 -0.7998496261 0 -0.5059234127 2.7410015225 2.0133664503 0 -0.9334048122 1.8760267508 2.1438838719 0 -0.0003385873 -3.7470920662 -0.9011310501 0 0.8025753208 -4.0523003006 -0.4603793391 0 -0.4528056074 -3.1994353945 -0.2374890836 0 2.3487997157 2.1954930705 -1.1843705799 0 2.9364484158 2.6695753097 -0.5816116463 0 2.5276508345 1.2299252028 -1.038349089 0 0.5309211265 -1.4132000908 -2.3992968227 0 -0.0639204881 -0.8586344381 -1.8582794219 0 0.4143896483 -2.3013958185 -2.0047445693 0 -0.8900201955 -0.5864948499 0.8080676624 0 -1.6080677987 0.1295450597 1.8113035209 0 -1.3486056917 -1.9326596762 0.8233264427 0 0.4847604703 -0.5611769842 1.1448719838 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:-.0934,2.4125,-.5288;-.1963,2.6567,.4498;.9125,2.3596,-.7676;-1.19,3.3955,2.2071;2.5847,-.4681,-.7755;2.0387,-.5323,.0244;-1.0498,.0165,-.5056;-.4799,1.4721,-.5927;1.9876,-.832,-1.4669;-1.9699,.0079,-.7998;-.5059,2.741,2.0134;-.9334,1.876,2.1439;-.0003,-3.7471,-.9011;.8026,-4.0523,-.4604;-.4528,-3.1994,-.2375;2.3488,2.1955,-1.1844;2.9364,2.6696,-.5816;2.5277,1.2299,-1.0383;.5309,-1.4132,-2.3993;-.0639,-.8586,-1.8583;.4144,-2.3014,-2.0047;-.89,-.5865,.8081;-1.6081,.1295,1.8113;-1.3486,-1.9327,.8233;.4848,-.5612,1.1449; 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/ CONF167 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 51 808.4803517569 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) -0.0263303148 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.013801 0.000000 1.035199 1.673242 0.000000 3.107055 2.149740 3.787141 0.000000 3.940926 4.358874 3.285133 6.170220 0.000000 3.677509 3.917435 3.202971 5.533197 0.970687 0.000000 2.579959 2.934608 3.067479 4.335392 3.676608 3.181368 0.000000 1.018778 1.603290 1.660432 3.470232 3.631715 3.277476 1.565596 0.000000 3.967070 4.540319 3.439667 6.439513 0.983360 1.522045 3.296985 3.487355 0.000000 3.062237 3.424004 3.720219 4.596304 4.579460 4.127966 0.966032 2.099295 4.100260 0.000000 2.596276 1.596194 3.145049 0.966346 5.256260 4.598449 3.750150 2.898682 5.576435 4.186575 0.000000 2.852491 2.005724 3.481115 1.542278 5.137615 4.373300 3.238969 2.803162 5.376228 3.637292 0.973631 0.000000 6.171575 6.547705 6.176002 7.879902 4.177358 3.917800 3.927168 5.250236 3.573491 4.241339 7.130587 6.462367 0.000000 6.526983 6.843781 6.420212 8.158146 4.015234 3.762088 4.470868 5.672837 3.576000 4.928142 7.347145 6.703796 0.965445 0.000000 5.631013 5.901947 5.748756 7.071954 4.120250 3.659204 3.281871 4.685092 3.615513 3.592278 6.352792 5.626920 0.972150 1.533962 0.000000 2.537915 3.059499 1.504493 5.046278 2.705063 2.999734 4.093788 2.979045 3.062033 4.856392 4.321174 4.685318 6.396327 6.476874 6.152303 0.000000 3.041144 3.298156 2.055951 5.033009 3.163247 3.380151 4.789006 3.620118 3.734319 5.586086 4.311489 4.799355 7.064024 7.053490 6.786070 0.966128 0.000000 2.920255 3.416145 1.989502 5.389184 1.719159 2.115214 3.815009 3.049981 2.174138 4.666696 4.560580 4.745836 5.583929 5.586756 5.398494 0.992790 1.564710 0.000000 4.304044 5.020997 4.128210 6.877778 2.783515 2.987294 2.851133 3.551115 1.824574 3.291140 6.148499 5.796875 2.823790 3.286038 2.971829 4.219407 5.075391 3.581232 0.000000 3.531145 4.207431 3.535550 5.991063 2.887937 2.841169 1.888826 2.684587 2.088706 2.346004 5.304940 4.924600 3.043577 3.592275 2.873594 3.950072 4.804202 3.427916 0.976770 0.000000 4.965625 5.566029 4.848054 7.264166 3.095541 3.144148 3.124757 4.127081 2.218876 3.531165 6.512907 6.039746 1.865476 2.366732 2.163722 4.963564 5.752968 4.227295 0.978848 1.527021 0.000000 3.378766 3.335907 3.796250 4.231253 3.820433 3.032249 1.454241 2.523519 3.676509 2.026014 3.559847 2.801839 3.701658 4.060252 2.848123 4.711605 5.212971 4.288253 3.604123 2.804623 3.543202 0.000000 3.603116 3.199015 4.239981 3.316308 4.962705 4.114611 2.385868 2.975650 4.959878 2.638907 2.841700 1.901573 4.997040 5.334752 4.076063 5.375779 5.729784 5.141549 4.968349 4.102040 4.956010 1.426460 0.000000 4.720659 4.746584 5.105628 5.507198 4.491381 3.751417 2.377939 3.788427 4.193702 2.605048 4.895857 4.052451 2.843192 3.281517 1.879497 5.894345 6.443299 5.337897 3.766664 3.161480 3.352925 1.422214 2.301327 0.000000 3.460973 3.361845 3.517331 4.425871 2.847195 1.915982 2.326493 2.843206 3.025468 3.182918 3.555295 2.991518 3.817264 3.855617 3.122557 4.061926 4.407866 3.485384 3.645436 3.067320 3.599083 1.415662 2.302424 2.312053 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:2.2372,.561,1.055;2.7313,-.1075,.4748;2.1581,1.4625,.5524;3.8788,-1.8709,.0328;-.5063,2.2975,-1.1785;-.3729,1.3639,-1.4081;-.0972,-.535,1.1295;1.3009,.1693,1.144;-1.0636,2.2374,-.3706;-.2174,-1.0392,1.9447;3.2212,-1.3312,-.4255;2.4083,-1.867,-.4323;-3.7888,-.0609,-.1234;-3.9356,.2138,-1.0372;-3.0996,-.7442,-.1791;1.9395,2.785,-.1308;2.5787,2.9116,-.8441;1.0556,2.6799,-.5705;-1.9255,1.6528,1.1276;-1.2676,.9421,1.2553;-2.6787,1.1777,.7213;-.3193,-1.3492,-.0549;.6137,-2.4247,-.1418;-1.6274,-1.9071,-.0665;-.1553,-.5279,-1.1963; 0.7713179 0.5872064 0.3986035 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= 1.74D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073364957833 -860.073364958 1 8.572745322840e+02 -3.655737005837e+03 1.129924550998e+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 7.6124 162.87 0.0380 0.000 51 52 0.67793 51 53 -0.15776 -859.793615276 2 Singlet-A 7.8468 158.01 0.0552 0.000 49 52 0.11553 50 52 0.66675 50 54 0.16737 3 Singlet-A 7.8627 157.69 0.0538 0.000 49 52 0.62904 49 53 -0.26171 50 52 -0.12281 4 Singlet-A 7.9665 155.63 0.0517 0.000 47 52 -0.10259 48 52 0.67831 5 Singlet-A 8.2466 150.35 0.0780 0.000 46 52 0.20319 46 53 0.14727 47 52 0.61251 47 53 0.15032 47 54 0.10425 6 Singlet-A 8.3809 147.94 0.0359 0.000 46 52 0.60168 46 53 0.19564 47 52 -0.21808 47 54 -0.12120 7 Singlet-A 8.4018 147.57 0.0040 0.000 51 52 0.15973 51 53 0.66932 8 Singlet-A 8.6141 143.93 0.0199 0.000 49 52 0.28159 49 53 0.60117 49 55 0.11007 9 Singlet-A 8.6529 143.29 0.0117 0.000 51 54 0.68443 10 Singlet-A 8.6722 142.97 0.0021 0.000 50 53 0.68693 11 Singlet-A 8.7516 141.67 0.0089 0.000 50 54 -0.15919 51 55 0.66986 12 Singlet-A 8.7622 141.50 0.0410 0.000 50 52 -0.16825 50 54 0.64679 50 56 0.10115 51 55 0.16487 13 Singlet-A 8.8277 140.45 0.0021 0.000 48 53 0.68723 14 Singlet-A 8.9176 139.03 0.0047 0.000 48 54 0.47887 48 55 -0.27077 49 54 -0.36935 49 55 0.14647 15 Singlet-A 8.9630 138.33 0.0630 0.000 45 52 0.65532 46 53 0.12720 47 53 0.10397 16 Singlet-A 9.0019 137.73 0.0015 0.000 48 54 0.22035 48 55 -0.31260 49 54 0.55852 17 Singlet-A 9.0089 137.62 0.0094 0.000 46 52 -0.11010 46 53 0.18900 47 52 -0.16449 47 53 0.39416 47 54 0.14924 48 55 0.12776 49 55 -0.14898 50 55 0.39803 18 Singlet-A 9.0214 137.43 0.0016 0.000 45 52 0.14463 46 53 -0.11401 47 53 -0.25562 48 54 -0.11260 49 55 0.16581 50 55 0.55818 19 Singlet-A 9.0358 137.21 0.0050 0.000 45 52 -0.11194 46 52 -0.15321 46 53 0.17808 47 53 0.22259 48 54 -0.32854 48 55 -0.25664 49 55 0.42321 20 Singlet-A 9.0951 136.32 0.0164 0.000 46 52 0.12263 46 53 -0.16022 47 54 0.28295 47 56 0.10277 48 54 0.15684 48 55 0.30736 49 54 0.13173 49 55 0.43680 PT3145.800S Tue Apr 25 14:10:32 2023 -24.64915 -24.64913 -24.64787 -19.17859 -19.14453 -19.13690 -19.13405 -19.13000 -19.12178 -19.11502 -6.86210 -1.20349 -1.16079 -1.15843 -1.08358 -1.03181 -1.02655 -1.02192 -1.01790 -1.00913 -0.99643 -0.58343 -0.58066 -0.57258 -0.55303 -0.54253 -0.54119 -0.53121 -0.52661 -0.51725 -0.50639 -0.49845 -0.45062 -0.43287 -0.42343 -0.42121 -0.42045 -0.41174 -0.41042 -0.40457 -0.39842 -0.38919 -0.38298 -0.37474 -0.36795 -0.34448 -0.33833 -0.33189 -0.32596 -0.32283 -0.31510 -0.00591 0.01747 0.02617 0.03055 0.06046 0.07241 0.08429 0.09526 0.10453 0.10881 0.12033 0.13578 0.13771 0.14486 0.14542 0.14798 0.15831 0.16121 0.16877 0.17404 0.17886 0.18738 0.18935 0.19350 0.19894 0.21596 0.22257 0.22568 0.23322 0.23656 0.23964 0.24273 0.24727 0.25660 0.26401 0.26831 0.26966 0.27827 0.28298 0.28463 0.28769 0.29317 0.29658 0.30786 0.31346 0.33002 0.33592 0.34106 0.35380 0.36147 0.37425 0.38513 0.39621 0.41203 0.42032 0.43875 0.47385 0.48252 0.48428 0.50068 0.50575 0.51545 0.52458 0.53209 0.54083 0.54689 0.55718 0.56106 0.56496 0.58454 0.58570 0.60167 0.61766 0.64250 0.64679 0.66214 0.66814 0.67821 0.69831 0.76501 0.90879 0.94293 0.95229 0.96180 0.96987 0.97070 0.98031 0.99014 0.99535 1.02185 1.02379 1.03204 1.04592 1.05355 1.06602 1.07828 1.08065 1.09978 1.10197 1.12580 1.12935 1.16762 1.19335 1.21283 1.21702 1.23548 1.25827 1.26602 1.28704 1.29252 1.29855 1.33229 1.34266 1.34698 1.35366 1.35781 1.36808 1.37781 1.38583 1.38731 1.40245 1.40926 1.42179 1.43261 1.44931 1.46035 1.46921 1.47959 1.48756 1.50110 1.51536 1.55743 1.56184 1.57758 1.59755 1.61156 1.62263 1.63453 1.66317 1.66988 1.69409 1.70466 1.71700 1.74070 1.77906 1.78685 1.82247 1.85400 1.88528 1.92038 2.00058 2.00669 2.01422 2.03231 2.07362 2.11013 2.12497 2.20337 2.21190 2.22098 2.24657 2.28371 2.28527 2.30591 2.34471 2.37856 2.38891 2.41772 2.44734 2.47584 2.57488 2.59408 2.62864 2.66672 2.69039 2.70630 2.72094 2.72418 2.74279 2.76419 2.79232 2.80396 2.84108 2.86682 3.08236 3.08929 3.09983 3.10023 3.11140 3.13886 3.14033 3.14897 3.15098 3.15885 3.17110 3.18573 3.22143 3.27674 3.29181 3.30717 3.31550 3.33034 3.34788 3.39167 3.49271 3.51486 3.65902 3.69187 3.69501 3.71216 3.76532 3.77760 3.79910 3.80746 3.81879 3.84151 3.85315 3.85547 3.87160 3.88122 3.89454 3.90097 3.90446 3.92877 3.93450 3.94508 3.95866 3.96777 4.09281 4.21336 4.23897 4.36173 4.64341 4.66300 4.96634 4.97239 5.01156 5.02496 5.05150 5.10938 5.18026 5.30386 5.36559 5.36882 5.38955 5.43571 5.47646 5.55336 5.61708 5.63238 5.65139 5.68345 5.69100 5.73498 5.76221 6.31471 6.33302 6.39373 6.41099 6.43374 6.45837 6.47840 6.63866 6.67511 14.54636 49.85401 49.88200 49.89019 49.90475 49.92103 49.94977 49.97299 66.82306 66.84493 66.85848 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 -0.701289 0.488318 0.558292 0.335464 -0.656048 0.296459 -0.802115 0.494965 0.357044 0.334387 -0.660535 0.336885 -0.653235 0.313423 0.314030 -0.748964 0.331075 0.427780 -0.789610 0.385219 0.398051 0.997004 -0.451435 -0.428665 -0.476500 0.00000 8.1671 -1.6257 0.9099 8.3769 -59.8819 -83.0866 -68.6295 -1.4611 8.1984 -10.9214 10.6508 -12.5540 1.9032 -1.4611 8.1984 -10.9214 110.3177 -31.3820 5.4193 46.1201 -14.9295 -34.0189 -2.7550 -18.2927 -5.2464 -12.3595 -1602.5938 -1332.9660 -316.4270 -102.7127 160.4837 -6.9340 -37.4926 13.1448 -25.5126 -397.4651 -336.3743 -270.1483 -81.5633 -23.7536 36.3788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF167 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.073365 RMSD=1.826e-09 PG=C01 [X(B1F3H14O7)] 0 -0.0933536065 2.4125384314 -0.5287878867 0 -0.1962710675 2.6567449054 0.4497640191 0 0.9125268198 2.3596135352 -0.7676183217 0 -1.189977302 3.3954997857 2.2070834013 0 2.5847253765 -0.4680692597 -0.775544738 0 2.0387234959 -0.5323306843 0.0244457817 0 -1.0497937691 0.0165264564 -0.5055745779 0 -0.4798608597 1.4720938443 -0.5926935623 0 1.987622556 -0.8320067874 -1.4669305896 0 -1.9698724624 0.0078563869 -0.7998496261 0 -0.5059234127 2.7410015225 2.0133664503 0 -0.9334048122 1.8760267508 2.1438838719 0 -0.0003385873 -3.7470920662 -0.9011310501 0 0.8025753208 -4.0523003006 -0.4603793391 0 -0.4528056074 -3.1994353945 -0.2374890836 0 2.3487997157 2.1954930705 -1.1843705799 0 2.9364484158 2.6695753097 -0.5816116463 0 2.5276508345 1.2299252028 -1.038349089 0 0.5309211265 -1.4132000908 -2.3992968227 0 -0.0639204881 -0.8586344381 -1.8582794219 0 0.4143896483 -2.3013958185 -2.0047445693 0 -0.8900201955 -0.5864948499 0.8080676624 0 -1.6080677987 0.1295450597 1.8113035209 0 -1.3486056917 -1.9326596762 0.8233264427 0 0.4847604703 -0.5611769842 1.1448719838 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:-.0934,2.4125,-.5288;-.1963,2.6567,.4498;.9125,2.3596,-.7676;-1.19,3.3955,2.2071;2.5847,-.4681,-.7755;2.0387,-.5323,.0244;-1.0498,.0165,-.5056;-.4799,1.4721,-.5927;1.9876,-.832,-1.4669;-1.9699,.0079,-.7998;-.5059,2.741,2.0134;-.9334,1.876,2.1439;-.0003,-3.7471,-.9011;.8026,-4.0523,-.4604;-.4528,-3.1994,-.2375;2.3488,2.1955,-1.1844;2.9364,2.6696,-.5816;2.5277,1.2299,-1.0383;.5309,-1.4132,-2.3993;-.0639,-.8586,-1.8583;.4144,-2.3014,-2.0047;-.89,-.5865,.8081;-1.6081,.1295,1.8113;-1.3486,-1.9327,.8233;.4848,-.5612,1.1449; 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/ CONF167 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 51 808.4803517569 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) -0.0263303148 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.013801 0.000000 1.035199 1.673242 0.000000 3.107055 2.149740 3.787141 0.000000 3.940926 4.358874 3.285133 6.170220 0.000000 3.677509 3.917435 3.202971 5.533197 0.970687 0.000000 2.579959 2.934608 3.067479 4.335392 3.676608 3.181368 0.000000 1.018778 1.603290 1.660432 3.470232 3.631715 3.277476 1.565596 0.000000 3.967070 4.540319 3.439667 6.439513 0.983360 1.522045 3.296985 3.487355 0.000000 3.062237 3.424004 3.720219 4.596304 4.579460 4.127966 0.966032 2.099295 4.100260 0.000000 2.596276 1.596194 3.145049 0.966346 5.256260 4.598449 3.750150 2.898682 5.576435 4.186575 0.000000 2.852491 2.005724 3.481115 1.542278 5.137615 4.373300 3.238969 2.803162 5.376228 3.637292 0.973631 0.000000 6.171575 6.547705 6.176002 7.879902 4.177358 3.917800 3.927168 5.250236 3.573491 4.241339 7.130587 6.462367 0.000000 6.526983 6.843781 6.420212 8.158146 4.015234 3.762088 4.470868 5.672837 3.576000 4.928142 7.347145 6.703796 0.965445 0.000000 5.631013 5.901947 5.748756 7.071954 4.120250 3.659204 3.281871 4.685092 3.615513 3.592278 6.352792 5.626920 0.972150 1.533962 0.000000 2.537915 3.059499 1.504493 5.046278 2.705063 2.999734 4.093788 2.979045 3.062033 4.856392 4.321174 4.685318 6.396327 6.476874 6.152303 0.000000 3.041144 3.298156 2.055951 5.033009 3.163247 3.380151 4.789006 3.620118 3.734319 5.586086 4.311489 4.799355 7.064024 7.053490 6.786070 0.966128 0.000000 2.920255 3.416145 1.989502 5.389184 1.719159 2.115214 3.815009 3.049981 2.174138 4.666696 4.560580 4.745836 5.583929 5.586756 5.398494 0.992790 1.564710 0.000000 4.304044 5.020997 4.128210 6.877778 2.783515 2.987294 2.851133 3.551115 1.824574 3.291140 6.148499 5.796875 2.823790 3.286038 2.971829 4.219407 5.075391 3.581232 0.000000 3.531145 4.207431 3.535550 5.991063 2.887937 2.841169 1.888826 2.684587 2.088706 2.346004 5.304940 4.924600 3.043577 3.592275 2.873594 3.950072 4.804202 3.427916 0.976770 0.000000 4.965625 5.566029 4.848054 7.264166 3.095541 3.144148 3.124757 4.127081 2.218876 3.531165 6.512907 6.039746 1.865476 2.366732 2.163722 4.963564 5.752968 4.227295 0.978848 1.527021 0.000000 3.378766 3.335907 3.796250 4.231253 3.820433 3.032249 1.454241 2.523519 3.676509 2.026014 3.559847 2.801839 3.701658 4.060252 2.848123 4.711605 5.212971 4.288253 3.604123 2.804623 3.543202 0.000000 3.603116 3.199015 4.239981 3.316308 4.962705 4.114611 2.385868 2.975650 4.959878 2.638907 2.841700 1.901573 4.997040 5.334752 4.076063 5.375779 5.729784 5.141549 4.968349 4.102040 4.956010 1.426460 0.000000 4.720659 4.746584 5.105628 5.507198 4.491381 3.751417 2.377939 3.788427 4.193702 2.605048 4.895857 4.052451 2.843192 3.281517 1.879497 5.894345 6.443299 5.337897 3.766664 3.161480 3.352925 1.422214 2.301327 0.000000 3.460973 3.361845 3.517331 4.425871 2.847195 1.915982 2.326493 2.843206 3.025468 3.182918 3.555295 2.991518 3.817264 3.855617 3.122557 4.061926 4.407866 3.485384 3.645436 3.067320 3.599083 1.415662 2.302424 2.312053 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:2.2372,.561,1.055;2.7313,-.1075,.4748;2.1581,1.4625,.5524;3.8788,-1.8709,.0328;-.5063,2.2975,-1.1785;-.3729,1.3639,-1.4081;-.0972,-.535,1.1295;1.3009,.1693,1.144;-1.0636,2.2374,-.3706;-.2174,-1.0392,1.9447;3.2212,-1.3312,-.4255;2.4083,-1.867,-.4323;-3.7888,-.0609,-.1234;-3.9356,.2138,-1.0372;-3.0996,-.7442,-.1791;1.9395,2.785,-.1308;2.5787,2.9116,-.8441;1.0556,2.6799,-.5705;-1.9255,1.6528,1.1276;-1.2676,.9421,1.2553;-2.6787,1.1777,.7213;-.3193,-1.3492,-.0549;.6137,-2.4247,-.1418;-1.6274,-1.9071,-.0665;-.1553,-.5279,-1.1963; 0.7713179 0.5872064 0.3986035 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.86D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078691474583 -860.113893612097 -0.035202137515 -860.114054239934 -0.000160627837 -860.114206324432 -0.000152084498 -860.114214977147 -0.000008652715 -860.114215870175 -0.000000893028 -860.114215892951 -0.000000022776 -860.114215902885 -0.000000009934 -860.114215902979 -0.000000000094 -860.114215903042 -0.000000000064 -860.114215903 10 8.571578714456e+02 -3.656052801305e+03 1.130316156360e+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. PT1530.200S Tue Apr 25 14:13:44 2023 -24.64734 -24.64715 -24.64604 -19.17802 -19.14416 -19.13662 -19.13197 -19.12967 -19.12141 -19.11481 -6.85200 -1.19978 -1.15779 -1.15554 -1.08246 -1.03057 -1.02531 -1.02019 -1.01602 -1.00771 -0.99508 -0.58016 -0.57943 -0.57126 -0.55121 -0.54109 -0.53964 -0.52928 -0.52502 -0.51544 -0.50364 -0.49569 -0.44967 -0.43217 -0.42245 -0.42086 -0.41959 -0.41133 -0.41021 -0.40440 -0.39833 -0.38860 -0.38245 -0.37393 -0.36694 -0.34463 -0.33837 -0.33131 -0.32608 -0.32292 -0.31525 -0.00638 0.01682 0.02559 0.02968 0.05896 0.07036 0.08233 0.09357 0.10220 0.10578 0.11851 0.13383 0.13487 0.14257 0.14275 0.14570 0.15589 0.15813 0.16550 0.17183 0.17234 0.18246 0.18486 0.19033 0.19401 0.21336 0.22053 0.22205 0.22636 0.22750 0.23133 0.23426 0.23973 0.24712 0.25622 0.26190 0.26500 0.26811 0.27311 0.27636 0.28323 0.28442 0.28795 0.29429 0.30274 0.31916 0.32104 0.32752 0.34329 0.35366 0.36550 0.37119 0.38185 0.39447 0.39702 0.40668 0.43759 0.45105 0.45400 0.46950 0.47607 0.48034 0.49399 0.49760 0.50482 0.50887 0.51606 0.52654 0.52973 0.53712 0.54218 0.54960 0.55557 0.57268 0.58052 0.59746 0.60412 0.60906 0.62229 0.63226 0.63601 0.64890 0.65367 0.66290 0.67731 0.68253 0.69097 0.69566 0.69838 0.71700 0.72334 0.73464 0.75555 0.76142 0.77536 0.79689 0.79972 0.81338 0.82385 0.83448 0.84613 0.85609 0.87285 0.88770 0.89294 0.89492 0.91280 0.91600 0.92387 0.93649 0.93933 0.95799 0.96402 0.97512 0.97822 0.98736 0.99209 1.00139 1.00984 1.01728 1.02460 1.02964 1.04325 1.04821 1.06333 1.06836 1.07322 1.08719 1.09697 1.10444 1.11944 1.12136 1.12856 1.14015 1.14800 1.15230 1.16552 1.17172 1.17765 1.18412 1.19293 1.21150 1.22000 1.22584 1.23384 1.23834 1.25975 1.26853 1.27929 1.29249 1.29495 1.30323 1.31181 1.31406 1.32613 1.33289 1.34775 1.35979 1.36810 1.37156 1.38229 1.40275 1.41024 1.42043 1.43571 1.45149 1.46234 1.46664 1.47094 1.48791 1.49203 1.51014 1.51268 1.52304 1.54056 1.54658 1.55708 1.56356 1.57507 1.58644 1.60951 1.62505 1.62891 1.64095 1.64578 1.65850 1.66755 1.68987 1.69936 1.71423 1.72593 1.74754 1.76346 1.77462 1.78260 1.80846 1.82850 1.86156 1.86554 1.89380 1.90847 1.94675 1.95738 1.97204 1.98803 2.01842 2.05360 2.06677 2.14312 2.15304 2.19611 2.21311 2.21790 2.23242 2.23876 2.26474 2.28774 2.30206 2.32624 2.34104 2.34885 2.41085 2.51764 2.57991 2.61641 2.67166 2.68351 2.72367 2.73796 2.75885 2.76945 2.78151 2.79244 2.80194 2.81774 2.82424 2.84286 2.87625 2.88927 2.90987 2.96734 2.97099 3.05540 3.09720 3.11629 3.13606 3.15186 3.16634 3.18429 3.21607 3.23415 3.25086 3.28846 3.29509 3.29763 3.31201 3.32494 3.35178 3.36990 3.37507 3.38752 3.39584 3.40840 3.43065 3.43427 3.45925 3.46304 3.47611 3.48799 3.49299 3.51196 3.53388 3.54626 3.56692 3.56989 3.60073 3.62120 3.64287 3.66262 3.71551 3.74936 3.83568 3.85164 3.89304 3.93447 3.95562 3.98781 4.01618 4.01913 4.04236 4.06685 4.08260 4.09941 4.11286 4.14299 4.15728 4.17041 4.17529 4.20437 4.22848 4.24688 4.28395 4.30603 4.31461 4.31912 4.32302 4.35013 4.39529 4.44700 4.61151 4.62407 4.62989 4.64948 4.67203 4.68130 4.69500 4.71398 4.71942 4.73938 4.75421 4.76068 4.76670 4.77913 4.80217 4.81573 4.85037 4.86087 4.88017 4.88569 4.89629 4.91078 4.92787 4.93638 4.94988 4.96561 4.99699 5.00893 5.01944 5.03320 5.04265 5.05252 5.06748 5.08260 5.09390 5.12365 5.14618 5.15453 5.16929 5.18124 5.19109 5.20098 5.22942 5.23995 5.26356 5.27731 5.28877 5.29352 5.30250 5.31529 5.32398 5.33654 5.34277 5.37539 5.37650 5.38514 5.40011 5.41975 5.42773 5.44494 5.45699 5.47239 5.49002 5.50325 5.51378 5.54000 5.56037 5.56458 5.58608 5.59185 5.60510 5.61984 5.62733 5.63366 5.64524 5.65919 5.68877 5.71651 5.73899 5.74359 5.76080 5.79914 5.82530 5.85104 5.86436 5.89269 5.91753 5.94948 5.97491 6.11534 6.41833 6.48698 6.49635 6.52621 6.55074 6.63024 6.65279 6.65355 6.65965 6.66822 6.68266 6.71212 6.72954 6.73270 6.75569 6.80648 6.81139 6.86399 6.87168 6.91719 6.93400 6.93957 6.96705 6.98943 7.00049 7.01545 7.02901 7.03450 7.05709 7.06867 7.08302 7.10594 7.11481 7.14742 7.16286 7.24515 7.33508 7.37018 7.40015 7.44264 7.44763 7.65965 8.05675 8.07733 14.35904 14.36398 14.37127 14.37995 14.38461 14.38639 14.39430 14.40298 14.40907 14.41373 14.42136 14.42988 14.43285 14.45101 14.45499 14.45920 14.47848 14.48005 14.50517 14.52430 14.60191 14.66703 14.67344 14.67487 14.68028 14.68612 14.70652 14.83945 14.91344 14.99076 15.03249 15.05993 15.08249 15.09164 15.09877 16.02866 19.33701 19.35458 19.36632 19.38220 19.39311 19.40483 19.40985 19.44282 19.45752 19.46588 19.53367 19.58046 19.59166 19.62800 19.64695 49.98329 50.00955 50.01637 50.05059 50.05569 50.06535 50.17287 66.99365 67.05714 67.07636 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 -0.888036 0.576573 0.654037 0.300909 -0.755686 0.335843 -1.019231 0.657678 0.393153 0.305557 -0.716526 0.389740 -0.692435 0.288003 0.382934 -0.832862 0.299379 0.519010 -0.839558 0.426630 0.410365 1.291051 -0.505104 -0.487350 -0.494073 -0.00000 8.1338 -1.3361 1.0043 8.3038 -58.8090 -81.8439 -68.0634 -1.4267 7.8212 -10.5357 10.7631 -12.2718 1.5087 -1.4267 7.8212 -10.5357 108.1803 -28.0186 5.3753 44.9618 -13.2269 -32.3169 -2.2654 -17.3243 -4.6348 -11.7856 -1576.3101 -1317.5772 -314.3059 -102.5410 152.4718 -5.2066 -35.7087 13.1988 -25.0596 -395.4639 -333.5430 -267.0290 -79.1150 -22.9167 35.1749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF167 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1142159 RMSD=2.434e-09 Dipole=-0.541013,3.0898383,0.9127785 Quadrupole=2.7635721,8.93919,-11.702762,-5.8838639,4.5628314,1.6948774 PG=C01 [X(B1F3H14O7)] 0 -0.0933536065 2.4125384314 -0.5287878867 0 -0.1962710675 2.6567449054 0.4497640191 0 0.9125268198 2.3596135352 -0.7676183217 0 -1.189977302 3.3954997857 2.2070834013 0 2.5847253765 -0.4680692597 -0.775544738 0 2.0387234959 -0.5323306843 0.0244457817 0 -1.0497937691 0.0165264564 -0.5055745779 0 -0.4798608597 1.4720938443 -0.5926935623 0 1.987622556 -0.8320067874 -1.4669305896 0 -1.9698724624 0.0078563869 -0.7998496261 0 -0.5059234127 2.7410015225 2.0133664503 0 -0.9334048122 1.8760267508 2.1438838719 0 -0.0003385873 -3.7470920662 -0.9011310501 0 0.8025753208 -4.0523003006 -0.4603793391 0 -0.4528056074 -3.1994353945 -0.2374890836 0 2.3487997157 2.1954930705 -1.1843705799 0 2.9364484158 2.6695753097 -0.5816116463 0 2.5276508345 1.2299252028 -1.038349089 0 0.5309211265 -1.4132000908 -2.3992968227 0 -0.0639204881 -0.8586344381 -1.8582794219 0 0.4143896483 -2.3013958185 -2.0047445693 0 -0.8900201955 -0.5864948499 0.8080676624 0 -1.6080677987 0.1295450597 1.8113035209 0 -1.3486056917 -1.9326596762 0.8233264427 0 0.4847604703 -0.5611769842 1.1448719838