Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF99 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:.9533,.6257,1.8068;.9686,-.3634,2.1111;1.7722,.7824,1.1679;-.6984,2.2521,-.7099;1.2214,-2.7028,-.0905;.6536,-2.0701,-.5496;-1.2111,.8772,.3985;.1111,.7385,1.2574;.7459,-3.5381,-.1535;-1.8695,1.2731,.9822;-.3396,2.8931,-1.3522;-.9666,2.8694,-2.0824;.9758,-1.8151,2.435;.0785,-2.0388,2.7072;1.0753,-2.214,1.535;2.8824,.9766,.2733;2.4915,1.1049,-.6351;3.3031,1.8164,.4905;1.7368,1.297,-2.0903;1.295,.451,-2.2219;1.003,1.9175,-1.8749;-1.7431,-.2863,-.3219;-2.9043,.0493,-1.0254;-.7533,-.7052,-1.2354;-2.0283,-1.344,.5476; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071880/Gau-22079.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071880/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF99 #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/ CONF99 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 4 5 5 5 7 7 7 11 11 13 13 16 16 17 19 19 22 22 22 2 3 8 13 16 7 11 6 9 15 8 10 22 12 21 14 15 17 18 19 20 21 23 24 25 1.0349 1.0504 1.0119 1.4874 1.439 1.8389 0.9758 0.9661 0.9633 1.7037 1.5828 0.9649 1.4683 0.9628 1.74 0.9639 0.9895 0.9972 0.9641 1.6505 0.9634 0.9849 1.3986 1.4105 1.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 4 4 4 8 8 10 4 4 12 2 2 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 15 8 10 22 10 22 22 12 21 21 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.0511 106.1712 107.5781 104.2845 102.4212 105.5954 99.1881 104.3693 113.4377 106.1243 119.9634 112.0093 104.0995 96.4904 105.1177 106.4634 101.2955 104.8859 106.3351 108.3104 105.3223 103.1774 102.7797 103.9743 110.9436 107.3895 111.6008 109.1595 108.9552 108.7314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 7 1 5 16 11 1 1 7 1 5 16 11 2 3 4 8 15 17 21 2 3 4 8 15 17 21 13 16 11 7 13 19 19 13 16 11 7 13 19 19 6 4 16 5 3 5 1 6 4 16 5 3 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.4397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.585 174.4421 178.8267 173.307 177.9295 174.2358 180.0827 181.1559 174.2994 179.2698 177.331 176.3774 177.379 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 10 10 22 22 4 4 4 8 8 8 10 10 10 4 4 12 12 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 16 16 16 16 13 13 13 13 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 4 10 22 4 10 22 14 15 14 15 17 18 17 18 2 14 2 14 12 21 12 21 12 21 23 24 25 23 24 25 23 24 25 17 20 17 20 20 21 20 21 -152.5042 99.3284 -28.5182 -37.3159 -145.4834 86.6701 -157.8039 -49.032 -43.9696 64.8023 109.9711 -137.2048 -3.8935 108.9306 -38.3687 70.936 -147.0285 -37.7238 163.352 57.3313 -86.909 167.0702 36.3075 -69.7133 -62.6844 56.532 175.6056 -179.4799 -60.2634 58.8101 55.1544 174.3708 -66.5556 -59.2454 46.6521 -165.2361 -59.3386 -62.4882 44.8565 -176.6982 -69.3535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 803.8928688012 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= 1.90D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 37 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00152 0.00246 0.00396 0.00533 0.00589 0.00646 0.00907 0.01116 0.01380 0.01536 0.02028 0.02217 0.02385 0.02977 0.03163 0.03472 0.03625 0.04063 0.04644 0.04772 0.05434 0.05541 0.05613 0.05754 0.06073 0.06682 0.06972 0.07278 0.07573 0.07882 0.08306 0.08789 0.09094 0.09270 0.09480 0.09605 0.09815 0.10211 0.10841 0.10884 0.11861 0.13895 0.14406 0.17506 0.19154 0.22969 0.24854 0.25458 0.28229 0.36266 0.37414 0.40682 0.42070 0.45309 0.46463 0.46836 0.48654 0.49756 0.52323 0.53343 0.54458 0.54648 0.54745 0.54894 0.55373 0.56678 0.73410 1.47647 -7.03547089e-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 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1.94141 1.94638 1.92033 2.89409 2.87264 3.45876 1.85189 1.83828 1.82477 3.28578 2.97107 1.82582 2.75561 1.82398 3.43301 1.82605 1.86871 1.87379 1.82555 3.26627 1.83382 1.85615 2.66241 2.71917 2.66740 1.89170 1.87277 1.88318 1.83328 1.75145 1.93780 1.75085 1.83616 2.01483 1.89943 1.99879 1.94739 1.83333 1.61271 1.94375 1.90460 1.81396 1.84073 1.81188 1.93644 1.84745 1.75910 1.73565 1.79269 1.95153 1.86854 1.95355 1.89337 1.90777 1.88668 3.09954 3.11939 2.99640 3.11648 2.99496 3.04604 2.90725 3.12846 3.18788 3.10480 3.15220 3.12773 3.02839 3.02093 -2.64245 1.71576 -0.47822 -0.61615 -2.54113 1.54808 -2.95386 -1.00160 -0.93823 1.01403 1.79958 -2.50784 -0.20699 1.76878 -0.60766 1.37522 -2.53629 -0.55342 3.08988 1.13878 -1.22528 3.10681 0.96189 -0.98921 -1.00103 1.07043 3.13488 -3.02185 -0.95039 1.11406 1.09386 -3.11786 -1.05340 -1.33524 0.43351 3.11131 -1.40313 -0.71660 1.10313 -2.73638 -0.91665 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -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 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00005 0.00022 -0.00011 -0.00008 0.00001 0.00001 0.00001 0.00033 0.00020 -0.00000 -0.00005 0.00000 -0.00008 0.00000 -0.00003 0.00000 0.00000 0.00010 0.00000 0.00001 -0.00003 0.00011 0.00001 -0.00009 0.00006 0.00003 -0.00005 -0.00021 -0.00019 -0.00032 0.00029 0.00029 -0.00033 -0.00005 0.00010 0.00000 0.00005 -0.00013 -0.00027 -0.00004 0.00003 0.00008 0.00001 -0.00000 -0.00012 -0.00019 0.00001 0.00007 -0.00006 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00005 -0.00007 -0.00006 -0.00023 -0.00008 0.00016 -0.00030 0.00001 0.00009 -0.00011 0.00003 -0.00012 0.00003 -0.00014 -0.00022 -0.00001 -0.00021 -0.00029 -0.00008 -0.00009 -0.00015 -0.00009 -0.00014 0.00023 0.00029 0.00020 0.00025 0.00053 0.00019 0.00076 0.00043 0.00008 0.00019 -0.00035 -0.00024 0.00023 0.00034 -0.00036 -0.00039 -0.00044 -0.00011 -0.00013 -0.00019 0.00031 0.00028 0.00023 -0.00025 -0.00038 -0.00029 -0.00042 -0.00022 -0.00028 -0.00025 -0.00030 0.00005 0.00001 -0.00001 -0.00012 -0.00002 -0.00038 0.00003 -0.00001 -0.00000 0.00009 0.00015 -0.00001 0.00003 -0.00000 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00000 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00022 -0.00001 -0.00010 -0.00001 -0.00007 0.00007 0.00005 0.00005 0.00002 -0.00011 0.00006 0.00000 0.00001 -0.00001 0.00002 -0.00011 -0.00000 0.00007 -0.00011 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00005 0.00009 0.00012 -0.00012 -0.00011 -0.00013 -0.00000 0.00008 0.00003 0.00023 0.00002 0.00005 0.00005 0.00005 0.00013 0.00014 -0.00001 0.00006 0.00007 -0.00008 0.00007 0.00007 0.00004 0.00004 0.00003 0.00001 0.00004 0.00002 -0.00014 -0.00014 -0.00028 -0.00029 0.00024 0.00015 0.00025 0.00017 0.00024 0.00015 -0.00023 -0.00023 -0.00022 -0.00008 -0.00008 -0.00007 -0.00026 -0.00026 -0.00025 -0.00016 -0.00011 -0.00015 -0.00009 -0.00008 -0.00011 0.00001 -0.00002 0.00000 0.00005 -0.00006 0.00010 -0.00012 -0.00046 0.00003 0.00000 0.00001 0.00041 0.00035 -0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00005 0.00001 0.00001 0.00004 -0.00000 0.00001 -0.00008 0.00012 0.00000 -0.00011 0.00007 -0.00002 -0.00003 0.00001 -0.00020 -0.00043 0.00027 0.00022 -0.00026 -0.00001 0.00015 0.00002 -0.00007 -0.00006 -0.00027 -0.00004 0.00002 0.00011 -0.00011 -0.00001 -0.00006 -0.00030 -0.00000 0.00008 -0.00007 -0.00000 -0.00002 0.00002 -0.00000 0.00004 0.00014 0.00005 -0.00018 -0.00034 -0.00020 0.00016 -0.00022 0.00005 0.00032 -0.00009 0.00008 -0.00007 0.00007 -0.00001 -0.00008 -0.00002 -0.00015 -0.00022 -0.00016 -0.00001 -0.00008 -0.00005 -0.00011 0.00026 0.00030 0.00024 0.00028 0.00039 0.00005 0.00048 0.00015 0.00032 0.00034 -0.00009 -0.00007 0.00048 0.00049 -0.00059 -0.00062 -0.00066 -0.00018 -0.00021 -0.00026 0.00005 0.00002 -0.00002 -0.00042 -0.00049 -0.00044 -0.00051 -0.00030 -0.00039 -0.00024 -0.00032 1.94141 1.94644 1.92027 2.89419 2.87252 3.45830 1.85192 1.83829 1.82478 3.28619 2.97142 1.82581 2.75559 1.82399 3.43298 1.82605 1.86867 1.87380 1.82556 3.26631 1.83382 1.85616 2.66233 2.71930 2.66741 1.89159 1.87284 1.88316 1.83324 1.75145 1.93759 1.75042 1.83643 2.01505 1.89917 1.99878 1.94753 1.83335 1.61264 1.94368 1.90434 1.81392 1.84076 1.81199 1.93633 1.84744 1.75905 1.73536 1.79268 1.95161 1.86848 1.95355 1.89335 1.90779 1.88668 3.09958 3.11953 2.99645 3.11630 2.99462 3.04584 2.90741 3.12824 3.18793 3.10512 3.15211 3.12781 3.02833 3.02100 -2.64246 1.71568 -0.47824 -0.61631 -2.54135 1.54791 -2.95387 -1.00168 -0.93828 1.01392 1.79984 -2.50754 -0.20675 1.76905 -0.60727 1.37527 -2.53581 -0.55327 3.09020 1.13912 -1.22538 3.10673 0.96236 -0.98872 -1.00162 1.06981 3.13422 -3.02204 -0.95060 1.11380 1.09391 -3.11783 -1.05343 -1.33566 0.43302 3.11087 -1.40364 -0.71691 1.10275 -2.73662 -0.91697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001312 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.490037e-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 4 5 5 5 7 7 7 11 11 13 13 16 16 17 19 19 22 22 22 2 3 8 13 16 7 11 6 9 15 8 10 22 12 21 14 15 17 18 19 20 21 23 24 25 1.0274 1.03 1.0162 1.5315 1.5201 1.8303 0.98 0.9728 0.9656 1.7388 1.5722 0.9662 1.4582 0.9652 1.8167 0.9663 0.9889 0.9916 0.966 1.7284 0.9704 0.9822 1.4089 1.4389 1.4115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 4 4 4 8 8 10 4 4 12 2 2 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 15 8 10 22 10 22 22 12 21 21 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.3862 107.3017 107.8984 105.039 100.3504 111.0276 100.3161 105.204 115.4413 108.8294 114.5222 111.577 105.042 92.4014 111.3684 109.1258 103.932 105.4663 103.8129 110.9496 105.8511 100.7892 99.4457 102.7134 111.8146 107.0597 111.9303 108.4824 109.3073 108.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 7 1 5 16 11 1 1 7 1 5 16 2 3 4 8 15 17 21 2 3 4 8 15 17 13 16 11 7 13 19 19 13 16 11 7 13 19 6 4 16 5 3 5 1 6 4 16 5 3 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.5905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7279 171.6813 178.5611 171.5988 174.5254 166.5732 179.2476 182.6521 177.892 180.6077 179.2058 173.5142 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 10 10 22 22 4 4 4 8 8 8 10 10 10 4 4 12 12 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 7 7 13 13 13 13 16 16 16 16 13 13 13 13 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 4 10 22 4 10 22 14 15 14 15 17 18 17 18 2 14 2 14 12 21 12 21 12 21 23 24 25 23 24 25 23 24 25 17 20 17 20 20 21 20 -151.4011 98.3057 -27.3997 -35.303 -145.5962 88.6984 -169.2436 -57.3874 -53.7568 58.0994 103.1083 -143.6886 -11.8597 101.3434 -34.8161 78.7941 -145.3187 -31.7085 177.0371 65.2475 -70.2036 178.0068 55.112 -56.6776 -57.3549 61.3312 179.6157 -173.1395 -54.4534 63.831 62.6738 -178.6401 -60.3557 -76.5037 24.8381 178.2648 -80.3934 -41.0583 63.2048 -156.7833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0253997134 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:.9533,.6257,1.8068;.9686,-.3634,2.1111;1.7722,.7824,1.1679;-.6984,2.2521,-.7099;1.2214,-2.7028,-.0905;.6536,-2.0701,-.5496;-1.2111,.8773,.3985;.1111,.7385,1.2574;.7459,-3.5381,-.1535;-1.8695,1.2731,.9822;-.3396,2.8932,-1.3522;-.9666,2.8694,-2.0824;.9758,-1.8151,2.435;.0785,-2.0388,2.7072;1.0753,-2.214,1.535;2.8824,.9766,.2733;2.4915,1.1049,-.6351;3.3031,1.8164,.4905;1.7368,1.297,-2.0903;1.295,.451,-2.2219;1.003,1.9175,-1.8749;-1.7431,-.2863,-.3219;-2.9043,.0493,-1.0254;-.7533,-.7052,-1.2354;-2.0283,-1.344,.5476; 0.000000 1.034942 0.000000 1.050390 1.687640 0.000000 3.421537 4.192548 3.433665 0.000000 3.840639 3.222427 3.746095 5.349722 0.000000 3.593035 3.176731 3.512509 4.531567 0.966065 0.000000 2.594482 3.036997 3.082411 1.838902 4.355772 3.614311 0.000000 1.011903 1.636580 1.664111 2.610779 3.859037 3.383496 1.582758 0.000000 4.606872 3.906046 4.633150 5.993483 0.963274 1.523286 4.861075 4.547888 0.000000 3.011233 3.465183 3.679354 2.278861 5.149019 4.459852 0.964872 2.069867 5.592712 0.000000 4.097857 4.930629 3.907224 0.975844 5.944990 5.124939 2.808623 3.414014 6.631486 3.227187 0.000000 4.883274 5.637517 4.735143 1.528693 6.309017 5.419736 3.191147 4.105638 6.907202 3.571486 0.962754 0.000000 2.520442 1.487434 2.997741 5.406957 2.688232 3.012736 4.022292 2.942041 3.118011 4.443403 6.183934 6.791508 0.000000 2.945368 1.988555 3.632689 5.539969 3.094214 3.307293 3.936548 3.133103 3.298004 4.211791 6.401354 6.937047 0.963949 0.000000 2.855266 1.941161 3.098118 5.303855 1.703664 2.131616 4.009364 3.118345 2.170890 4.597564 6.034942 6.564707 0.989487 1.548659 0.000000 2.489237 2.972521 1.438983 3.926255 4.053250 3.863525 4.096639 2.950484 5.012916 4.813678 4.086185 4.893549 4.012668 4.783060 3.877748 0.000000 2.925470 3.466493 1.967782 3.390700 4.050662 3.669562 3.850885 3.062982 4.983633 4.654292 3.424523 4.143260 4.499865 5.184137 4.210615 0.997168 0.000000 2.944855 3.581611 1.967714 4.200356 5.009400 4.817332 4.611838 3.455309 5.968682 5.224328 4.221946 5.095052 4.731292 5.493063 4.722059 0.964114 1.559471 0.000000 4.031342 4.582425 3.298777 2.957672 4.501376 3.858012 3.880771 3.763185 5.301988 4.737778 2.721054 3.127448 5.544550 6.073904 5.089835 2.646003 1.650469 3.063273 0.000000 4.046968 4.420972 3.439272 3.082820 3.807128 3.092568 3.650882 3.686440 4.526894 4.577862 3.064748 3.314057 5.188813 5.654595 4.611313 3.003668 2.092192 3.640640 0.963444 0.000000 3.902076 4.592603 3.337520 2.088972 4.957686 4.216614 3.339569 3.463612 5.726549 4.102410 1.740018 2.197353 5.701607 6.123894 5.357375 3.005354 2.100751 3.300920 0.984873 1.535082 0.000000 3.554390 3.644001 3.964702 2.772239 3.831546 2.996336 1.468286 2.642414 4.098470 2.036831 3.624940 3.696041 4.162956 3.945232 3.886793 4.831570 4.468209 5.526815 4.212282 3.658336 3.848300 0.000000 4.820245 5.000729 5.217079 3.133379 5.046698 4.168623 2.362174 3.844299 5.191685 2.568853 3.843466 3.581233 5.523188 5.214342 5.245485 6.002713 5.511936 6.629731 4.922493 4.384922 4.413525 1.398562 0.000000 3.733443 3.778987 3.790354 3.004097 3.033191 2.076727 2.320186 3.007532 3.382811 3.174511 3.623939 3.679758 4.206343 4.244293 3.646214 4.280487 3.763684 5.078556 3.307580 2.550591 3.220584 1.410494 2.289174 0.000000 3.788848 3.519598 4.398884 4.035105 3.579639 2.987283 2.371532 3.068841 3.605771 2.657759 4.941139 5.079110 3.578948 3.095992 3.371061 5.438333 5.274883 6.198054 5.301828 4.683667 5.069029 1.398662 2.276628 2.283158 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:-1.0742,.9734,-1.6122;-1.932,.4728,-1.321;-.962,1.8144,-.993;2.2304,.5611,-.8272;-2.3636,-.273,1.7841;-1.4129,-.4132,1.6852;.8788,-.6557,-1.0992;-.3032,.3469,-1.4195;-2.6848,-1.0911,2.1782;1.1039,-1.0806,-1.9357;2.8801,1.2429,-.5715;3.5668,.751,-.1095;-3.113,-.2645,-.7976;-3.0234,-1.1749,-1.1013;-2.9076,-.2978,.1698;-.8058,2.948,-.1205;-.0174,2.7507,.4572;-.5466,3.7077,-.6545;1.2937,2.3168,1.3609;.9901,1.5285,1.8241;1.9192,1.969,.6844;.7401,-1.6282,-.0079;1.8945,-2.4078,.1167;.5428,-.8995,1.1836;-.3582,-2.4712,-.2059; 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0.6681344 0.6345761 0.4498485 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.77D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -8.00975692e-01 6.35300944e-01 -1.08403006e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000594168 0.000397760 0.000268826 0.000250249 0.002613906 -0.000970348 -0.002565347 -0.000702099 0.002176569 -0.001267973 -0.003866706 0.003309196 0.002380686 -0.000036946 0.000749162 -0.003287228 0.004080922 -0.002400087 0.000925457 0.002445826 -0.000177845 -0.000916993 -0.000602553 -0.000680681 -0.000841688 -0.003129196 -0.000670699 -0.001435091 -0.000494423 0.000172299 0.001844539 0.002326267 -0.000214954 -0.001799620 0.001099290 -0.002619229 0.001561697 -0.001371396 0.001537743 -0.002290763 -0.001013118 0.001643387 0.000250691 -0.000588794 -0.000820595 0.002289508 -0.000437933 -0.000795751 0.000137357 -0.000185365 -0.000266126 0.001980780 0.001872860 0.000710448 0.002148104 0.000367175 -0.001250149 -0.001569536 -0.003287288 -0.000801040 -0.001308966 0.001362408 0.000051918 0.004538162 0.007110220 0.003063204 -0.008621818 0.002933173 -0.005183518 0.008975238 -0.002773907 -0.004610445 -0.001971613 -0.008120083 0.007778713 0.008975238 0.002861290 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074165150706 -860.074165971156 -0.000000820449 -860.074165971336 -0.000000000181 -860.074165980849 -0.000000009513 -860.074165980994 -0.000000000144 -860.074165981028 -0.000000000034 -860.074165981 6 8.572746709930e+02 -3.657383547327e+03 1.130932230301e+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) PT17265.300S Tue Apr 25 10:34:41 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 -0.784094 0.532142 0.549676 0.400431 -0.646511 0.333375 -0.829207 0.512469 0.318440 0.319966 -0.724176 0.315027 -0.727266 0.320005 0.441026 -0.777714 0.463822 0.340089 -0.683341 0.296300 0.411558 0.995177 -0.448908 -0.481999 -0.446288 -0.00000 -24.65380 -24.63948 -24.63924 -19.17429 -19.13668 -19.13584 -19.13399 -19.13302 -19.12594 -19.12220 -6.85812 -1.19981 -1.15879 -1.15084 -1.07902 -1.03036 -1.02604 -1.02225 -1.01528 -1.01082 -1.00271 -0.58249 -0.57513 -0.57276 -0.54592 -0.54151 -0.53879 -0.53601 -0.53387 -0.52156 -0.50003 -0.49771 -0.44563 -0.43257 -0.42622 -0.41809 -0.41566 -0.41092 -0.40574 -0.40049 -0.39639 -0.38801 -0.38303 -0.37072 -0.36416 -0.34296 -0.33549 -0.33060 -0.32973 -0.32359 -0.32232 -0.00686 0.01739 0.02570 0.02916 0.05859 0.07391 0.08194 0.08497 0.09495 0.11821 0.12527 0.12749 0.13441 0.13821 0.14570 0.14698 0.15184 0.16073 0.17022 0.17813 0.17986 0.18912 0.19011 0.19511 0.20691 0.20957 0.22126 0.22984 0.23680 0.23866 0.24042 0.24930 0.25572 0.26252 0.26859 0.26919 0.27061 0.27755 0.28259 0.28452 0.29616 0.30102 0.30473 0.30882 0.31318 0.32313 0.33029 0.33529 0.34421 0.35732 0.37907 0.38723 0.39556 0.40484 0.41783 0.42170 0.44272 0.46111 0.47570 0.49087 0.49617 0.51026 0.52693 0.53177 0.54160 0.54566 0.55495 0.56833 0.57879 0.58712 0.58869 0.60254 0.61373 0.63162 0.64763 0.65021 0.66983 0.68009 0.70191 0.77744 0.91625 0.94743 0.95261 0.96658 0.97738 0.98108 0.99537 1.01083 1.01491 1.02035 1.03115 1.03169 1.05368 1.06216 1.08248 1.09051 1.09567 1.10826 1.11049 1.11885 1.12623 1.18514 1.18951 1.20580 1.20682 1.24668 1.26422 1.28150 1.29224 1.31116 1.32377 1.33078 1.33554 1.33940 1.35840 1.36412 1.37555 1.38079 1.38388 1.40271 1.40871 1.42671 1.43407 1.43663 1.44671 1.45924 1.48129 1.49131 1.49738 1.51030 1.52959 1.53467 1.55893 1.58781 1.59407 1.62078 1.62863 1.63164 1.64423 1.67130 1.69360 1.69768 1.71182 1.71502 1.75623 1.79398 1.81205 1.87459 1.89334 1.97502 1.98759 2.01516 2.01885 2.03489 2.04897 2.08659 2.09664 2.14142 2.17438 2.22409 2.24795 2.27091 2.29606 2.30254 2.33920 2.38322 2.40130 2.43649 2.45405 2.49318 2.60286 2.60376 2.62720 2.64044 2.68848 2.69866 2.71991 2.73706 2.74573 2.76661 2.79140 2.81585 2.85915 2.86675 3.07689 3.09183 3.09388 3.10502 3.11458 3.13064 3.13563 3.14869 3.15680 3.17495 3.18328 3.20344 3.21610 3.27920 3.29037 3.29910 3.30546 3.32523 3.32844 3.36134 3.50518 3.51249 3.68205 3.69023 3.71014 3.72288 3.74393 3.78207 3.80840 3.81278 3.82478 3.83654 3.84033 3.85402 3.88252 3.89195 3.90549 3.90653 3.91368 3.92433 3.92643 3.94229 3.96333 3.97288 4.09676 4.21948 4.24417 4.36753 4.64974 4.65749 4.96600 4.99221 5.00029 5.01764 5.02813 5.10076 5.17872 5.31782 5.37020 5.38728 5.39971 5.41050 5.46065 5.55621 5.63501 5.65521 5.66220 5.67570 5.69042 5.74479 5.76124 6.31932 6.34155 6.35492 6.41132 6.41458 6.45653 6.51546 6.61551 6.65230 14.55343 49.86595 49.87989 49.89328 49.91262 49.92944 49.94487 49.97429 66.83071 66.84233 66.85885 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 -0.730222 0.529387 0.524796 0.406048 -0.673945 0.331669 -0.793656 0.509945 0.322919 0.327548 -0.735937 0.323776 -0.730867 0.319941 0.436155 -0.756395 0.435107 0.334362 -0.669224 0.304374 0.369612 1.001066 -0.439669 -0.498969 -0.447825 -0.00000 3.60814040e-01 -4.56116666e-01 -1.85320882e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9171 -1.1593 -4.7104 4.9369 -61.2228 -80.9066 -67.8275 7.4793 5.1845 3.8219 8.7628 -10.9210 2.1582 7.4793 5.1845 3.8219 10.1800 -60.9191 -20.7193 -15.7691 49.8980 4.3209 19.4445 31.7168 -23.0207 6.9278 -1159.1449 -1169.3445 -534.6172 31.7204 5.1160 104.1399 60.3562 35.8404 12.0619 -458.4071 -303.6252 -290.5153 11.8485 40.3111 4.6834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.074166 4.442E-9 1.241E-5 -9.8305243,10.6871709,-0.8566466,0.1765944,-1.8378991,-0.3494439 C01 [X(B1F3H14O7)] -0.0595672 0.7388232 1.7953284 -0.000013445 0.000016716 0.000012401 0.000012279 -0.000021054 0.000008625 0.000000248 0.000012609 -0.000007902 -0.000007459 -0.000044017 0.000013919 0.000007022 0.000018528 0.000001940 0.000015909 -0.000005632 -0.000004197 -0.000023675 0.000011620 -0.000014935 0.000003837 0.000016235 -0.000001078 0.000018094 -0.000002490 0.000005072 -0.000001849 -0.000006499 -0.000005105 -0.000013794 0.000017307 -0.000011341 -0.000014784 -0.000003942 -0.000005238 0.000013825 0.000001922 -0.000010526 0.000002904 0.000005618 0.000003722 0.000011884 0.000006248 0.000027234 -0.000002468 -0.000000064 0.000001636 -0.000003657 0.000022002 -0.000005490 -0.000014248 0.000017182 0.000003376 -0.000006393 -0.000008828 -0.000011498 -0.000000591 -0.000001346 -0.000002228 0.000000280 -0.000004788 0.000011439 -0.000014188 -0.000014673 -0.000015704 0.000011231 -0.000020761 0.000007602 0.000014174 0.000001853 -0.000011369 0.000004864 -0.000013746 0.000009644 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:.923,.6471,1.7961;.97,-.3416,2.0714;1.7349,.8567,1.198;-.6906,2.3186,-.7238;1.1137,-2.8349,-.1112;.5303,-2.182,-.5349;-1.1998,.9197,.3408;.0836,.7652,1.2358;.656,-3.6797,-.2075;-1.9199,1.2644,.885;-.2843,3.0073,-1.2905;-.953,3.2103,-1.9563;1.0481,-1.8315,2.417;.22,-2.1036,2.8341;1.0594,-2.2801,1.5358;2.9021,1.121,.2606;2.4845,1.1376,-.6386;3.2636,2.0059,.4001;1.5469,1.0787,-2.0894;.9639,.3268,-1.8985;.9608,1.8515,-1.934;-1.5948,-.2935,-.3653;-2.6518,-.0546,-1.2657;-.4493,-.738,-1.1142;-1.964,-1.325,.5247; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF99 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:.923,.6471,1.7961;.97,-.3416,2.0714;1.7349,.8567,1.198;-.6906,2.3186,-.7238;1.1137,-2.8349,-.1112;.5303,-2.182,-.5349;-1.1998,.9197,.3408;.0836,.7652,1.2358;.656,-3.6797,-.2075;-1.9199,1.2644,.885;-.2843,3.0073,-1.2905;-.953,3.2103,-1.9563;1.0481,-1.8315,2.417;.22,-2.1036,2.8341;1.0594,-2.2801,1.5358;2.9021,1.121,.2606;2.4845,1.1376,-.6386;3.2636,2.0059,.4001;1.5469,1.0787,-2.0894;.9639,.3268,-1.8985;.9608,1.8515,-1.934;-1.5948,-.2935,-.3653;-2.6518,-.0546,-1.2657;-.4493,-.738,-1.1142;-1.964,-1.325,.5247; Optimization 7H2O-BF3/ CONF99 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/CONF99/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 4 5 5 5 7 7 7 11 11 13 13 16 16 17 19 19 22 22 22 2 3 8 13 16 7 11 6 9 15 8 10 22 12 21 14 15 17 18 19 20 21 23 24 25 1.0274 1.03 1.0162 1.5315 1.5201 1.8303 0.98 0.9728 0.9656 1.7388 1.5722 0.9662 1.4582 0.9652 1.8167 0.9663 0.9889 0.9916 0.966 1.7284 0.9704 0.9822 1.4089 1.4389 1.4115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 4 4 4 8 8 10 4 4 12 2 2 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 15 8 10 22 10 22 22 12 21 21 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.3862 107.3017 107.8984 105.039 100.3504 111.0276 100.3161 105.204 115.4413 108.8294 114.5222 111.577 105.042 92.4014 111.3684 109.1258 103.932 105.4663 103.8129 110.9496 105.8511 100.7892 99.4457 102.7134 111.8146 107.0597 111.9303 108.4824 109.3073 108.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 7 1 5 16 11 1 1 7 1 5 16 11 2 3 4 8 15 17 21 2 3 4 8 15 17 21 13 16 11 7 13 19 19 13 16 11 7 13 19 19 6 4 16 5 3 5 1 6 4 16 5 3 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.5905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7279 171.6813 178.5611 171.5988 174.5254 166.5732 179.2476 182.6521 177.892 180.6077 179.2058 173.5142 173.0863 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 10 10 22 22 4 4 4 8 8 8 10 10 10 4 4 12 12 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 16 16 16 16 13 13 13 13 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 4 10 22 4 10 22 14 15 14 15 17 18 17 18 2 14 2 14 12 21 12 21 12 21 23 24 25 23 24 25 23 24 25 17 20 17 20 20 21 20 21 -151.4011 98.3057 -27.3997 -35.303 -145.5962 88.6984 -169.2436 -57.3874 -53.7568 58.0994 103.1083 -143.6886 -11.8597 101.3434 -34.8161 78.7941 -145.3187 -31.7085 177.0371 65.2475 -70.2036 178.0068 55.112 -56.6776 -57.3549 61.3312 179.6157 -173.1395 -54.4534 63.831 62.6738 -178.6401 -60.3557 -76.5037 24.8381 178.2648 -80.3934 -41.0583 63.2048 -156.7833 -52.5201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00094 0.00112 0.00130 0.00199 0.00320 0.00392 0.00404 0.00469 0.00521 0.00774 0.00828 0.00960 0.01075 0.01130 0.01192 0.01217 0.01304 0.01365 0.01442 0.01521 0.01596 0.01768 0.01877 0.02005 0.02349 0.02382 0.02453 0.02572 0.02683 0.02880 0.03116 0.03346 0.03528 0.03742 0.04344 0.05247 0.05491 0.06298 0.06437 0.06744 0.07053 0.07467 0.07537 0.07888 0.09816 0.11087 0.15550 0.16112 0.17701 0.21995 0.26526 0.27276 0.33895 0.35093 0.36310 0.38278 0.38591 0.42639 0.44827 0.45352 0.47224 0.48494 0.50399 0.52265 0.52299 0.52431 0.52621 0.52627 1.14814 Angle between quadratic step and forces= 68.01 degrees. 1 2 3 0.00207687 0.00000222 0.00000000 0.00000146 0.00000029 0.00000029 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 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1.94141 1.94638 1.92033 2.89409 2.87264 3.45876 1.85189 1.83828 1.82477 3.28578 2.97107 1.82582 2.75561 1.82398 3.43301 1.82605 1.86871 1.87379 1.82555 3.26627 1.83382 1.85615 2.66241 2.71917 2.66740 1.89170 1.87277 1.88318 1.83328 1.75145 1.93780 1.75085 1.83616 2.01483 1.89943 1.99879 1.94739 1.83333 1.61271 1.94375 1.90460 1.81396 1.84073 1.81188 1.93644 1.84745 1.75910 1.73565 1.79269 1.95153 1.86854 1.95355 1.89337 1.90777 1.88668 3.09954 3.11939 2.99640 3.11648 2.99496 3.04604 2.90725 3.12846 3.18788 3.10480 3.15220 3.12773 3.02839 3.02093 -2.64245 1.71576 -0.47822 -0.61615 -2.54113 1.54808 -2.95386 -1.00160 -0.93823 1.01403 1.79958 -2.50784 -0.20699 1.76878 -0.60766 1.37522 -2.53629 -0.55342 3.08988 1.13878 -1.22528 3.10681 0.96189 -0.98921 -1.00103 1.07043 3.13488 -3.02185 -0.95039 1.11406 1.09386 -3.11786 -1.05340 -1.33524 0.43351 3.11131 -1.40313 -0.71660 1.10313 -2.73638 -0.91665 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -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 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00011 -0.00017 -0.00040 -0.00028 -0.00216 0.00014 -0.00002 0.00001 0.00033 0.00122 -0.00001 0.00003 -0.00000 0.00020 0.00002 -0.00005 -0.00001 0.00001 0.00034 -0.00002 -0.00000 -0.00008 0.00002 0.00005 -0.00025 0.00012 -0.00010 -0.00003 0.00081 0.00010 -0.00203 0.00045 0.00165 -0.00005 -0.00024 0.00007 0.00004 -0.00030 0.00028 -0.00033 -0.00055 -0.00001 0.00029 -0.00053 -0.00002 0.00049 -0.00164 -0.00001 0.00005 -0.00002 -0.00007 0.00004 -0.00000 0.00000 -0.00018 0.00041 0.00091 -0.00034 -0.00057 0.00013 0.00007 -0.00024 -0.00000 0.00087 -0.00004 -0.00014 -0.00039 0.00028 -0.00003 0.00033 0.00048 -0.00040 -0.00005 0.00010 0.00165 0.00123 0.00141 0.00100 -0.00014 -0.00015 -0.00015 -0.00016 -0.00082 -0.00155 -0.00123 -0.00196 0.00234 0.00184 0.00155 0.00105 0.00299 0.00249 -0.00372 -0.00366 -0.00371 -0.00206 -0.00200 -0.00205 -0.00187 -0.00180 -0.00185 -0.00149 -0.00116 -0.00148 -0.00115 -0.00019 -0.00043 0.00037 0.00013 0.00018 0.00011 -0.00017 -0.00040 -0.00028 -0.00216 0.00014 -0.00002 0.00001 0.00033 0.00122 -0.00001 0.00003 -0.00000 0.00020 0.00002 -0.00005 -0.00001 0.00001 0.00034 -0.00002 -0.00000 -0.00008 0.00002 0.00005 -0.00025 0.00012 -0.00010 -0.00004 0.00081 0.00010 -0.00203 0.00045 0.00165 -0.00005 -0.00024 0.00007 0.00004 -0.00030 0.00028 -0.00033 -0.00055 -0.00001 0.00029 -0.00053 -0.00002 0.00049 -0.00164 -0.00001 0.00005 -0.00002 -0.00007 0.00004 -0.00000 0.00000 -0.00018 0.00041 0.00091 -0.00034 -0.00057 0.00013 0.00007 -0.00024 -0.00001 0.00087 -0.00003 -0.00014 -0.00039 0.00028 -0.00003 0.00033 0.00048 -0.00040 -0.00005 0.00010 0.00165 0.00124 0.00141 0.00100 -0.00013 -0.00015 -0.00015 -0.00016 -0.00082 -0.00155 -0.00123 -0.00196 0.00234 0.00184 0.00155 0.00105 0.00299 0.00249 -0.00373 -0.00366 -0.00371 -0.00206 -0.00200 -0.00205 -0.00187 -0.00180 -0.00185 -0.00149 -0.00116 -0.00148 -0.00115 -0.00019 -0.00043 0.00037 0.00013 1.94159 1.94649 1.92016 2.89369 2.87236 3.45660 1.85202 1.83826 1.82478 3.28611 2.97230 1.82581 2.75564 1.82398 3.43321 1.82606 1.86867 1.87378 1.82557 3.26661 1.83381 1.85615 2.66233 2.71920 2.66745 1.89145 1.87289 1.88308 1.83324 1.75226 1.93789 1.74882 1.83661 2.01648 1.89939 1.99855 1.94745 1.83336 1.61241 1.94403 1.90428 1.81340 1.84072 1.81217 1.93591 1.84743 1.75959 1.73401 1.79268 1.95158 1.86852 1.95349 1.89342 1.90777 1.88668 3.09936 3.11980 2.99731 3.11614 2.99439 3.04617 2.90732 3.12822 3.18787 3.10567 3.15216 3.12759 3.02800 3.02121 -2.64248 1.71608 -0.47774 -0.61656 -2.54118 1.54818 -2.95221 -1.00036 -0.93682 1.01502 1.79944 -2.50799 -0.20714 1.76861 -0.60847 1.37367 -2.53752 -0.55538 3.09222 1.14063 -1.22373 3.10785 0.96487 -0.98672 -1.00476 1.06677 3.13118 -3.02392 -0.95239 1.11202 1.09200 -3.11966 -1.05525 -1.33674 0.43234 3.10983 -1.40428 -0.71679 1.10270 -2.73601 -0.91652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.006107 0.002077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.553777e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 809.1170942224 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) -0.0258626139 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.027351 0.000000 1.029982 1.668484 0.000000 3.427550 4.200903 3.422553 0.000000 3.974734 3.316740 3.965893 5.494552 0.000000 3.686672 3.220712 3.699741 4.667094 0.972777 0.000000 2.588189 3.048558 3.058033 1.830295 4.433246 3.657909 0.000000 1.016193 1.645925 1.654343 2.617731 3.979549 3.467147 1.572225 0.000000 4.775654 4.053974 4.870209 6.169288 0.965629 1.538249 4.989881 4.708334 0.000000 3.048498 3.512565 3.690777 2.282770 5.196130 4.460623 0.966184 2.094268 5.680948 0.000000 4.068874 4.908226 3.859440 0.979976 6.121829 5.306876 2.803118 3.397700 6.839078 3.231949 0.000000 4.916364 5.704069 4.765970 1.543681 6.649898 5.770407 3.253430 4.152406 7.288349 3.576936 0.965211 0.000000 2.558245 1.531484 3.030581 5.487422 2.720810 3.017409 4.114936 3.011447 3.233804 4.554194 6.239809 6.967832 0.000000 3.022892 2.061292 3.706125 5.748410 3.163564 3.384162 4.168015 3.286857 3.453316 4.440879 6.586944 7.249943 0.966301 0.000000 2.941895 2.013106 3.226492 5.414488 1.738759 2.139479 4.095161 3.211906 2.271702 4.675788 6.144104 6.810973 0.988880 1.556041 0.000000 2.549322 3.025040 1.520137 3.912923 4.357267 4.143430 4.107647 3.003616 5.320785 4.864358 4.014697 4.913495 4.099340 4.920806 4.072971 0.000000 2.933679 3.438813 2.003440 3.388686 4.235376 3.853514 3.818496 3.068615 5.170689 4.662182 3.404005 4.224847 4.496176 5.262397 4.294148 0.991566 0.000000 3.045274 3.683015 2.072241 4.122718 5.321386 5.087614 4.594108 3.514327 6.284511 5.258679 4.055762 4.978320 4.868510 5.663576 4.951611 0.966042 1.561959 0.000000 3.958859 4.434165 3.300247 2.899681 4.406560 3.752623 3.670888 3.646409 5.194044 4.571636 2.776823 3.287999 5.387569 6.010689 4.966021 2.713109 1.728437 3.162957 0.000000 3.708700 4.025739 3.234780 2.843304 3.635056 2.888160 3.169792 3.284964 4.359656 4.116209 3.018700 3.463030 4.825880 5.371933 4.312715 3.008198 2.134753 3.659465 0.970417 0.000000 3.919966 4.566510 3.376183 2.099960 5.030816 4.290938 3.272867 3.463723 5.802461 4.073106 1.816670 2.347280 5.701229 6.239135 5.396274 3.019738 2.123561 3.282507 0.982234 1.525134 0.000000 3.449048 3.538061 3.854113 2.787369 3.722837 2.847997 1.458205 2.549773 4.069085 2.023887 3.669924 3.901267 4.134207 4.099516 3.821694 4.755492 4.331685 5.429310 3.837388 3.046688 3.686901 0.000000 4.758813 4.933108 5.113093 3.126052 4.821008 3.896832 2.374490 3.796264 5.020224 2.626983 3.870449 3.744652 5.514410 5.408653 5.154969 5.878550 5.310009 6.481715 4.426251 3.690394 4.138962 1.408886 0.000000 3.503079 3.509882 3.558136 3.090850 2.801142 1.838578 2.329803 2.840070 3.270742 3.188877 3.753002 4.068395 3.988415 4.231054 3.417121 4.071583 3.514447 4.858781 2.869870 1.935460 3.060406 1.438925 2.311021 0.000000 3.720279 3.459413 4.346882 4.056665 3.486624 2.842287 2.378285 3.011180 3.597940 2.614735 4.988462 5.267498 3.593053 3.272495 3.327942 5.452654 5.216014 6.199873 4.993751 4.144014 4.968927 1.411529 2.300527 2.307563 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:.6308,-1.321,-1.5775;1.5994,-1.1027,-1.3137;.2786,-2.0528,-.9441;-2.3992,.0729,-.7876;2.481,-.1216,1.7295;1.6109,.2904,1.5901;-.7641,.8151,-1.142;.079,-.4819,-1.4228;3.0392,.5841,2.0799;-.8792,1.2978,-1.971;-3.1994,-.4316,-.5317;-3.8477,.2378,-.2801;3.0227,-.7696,-.8569;3.3247,.0253,-1.316;2.9129,-.5023,.0888;-.2395,-3.0811,.0484;-.8171,-2.5527,.6569;-.8243,-3.7159,-.3855;-1.7261,-1.4261,1.6015;-1.1101,-.677,1.6332;-2.3797,-1.1401,.9265;-.2246,1.6723,-.0929;-1.0994,2.7317,.2191;-.0631,.8538,1.0795;1.0393,2.1971,-.4388; 0.6681344 0.6345761 0.4498485 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= 1.77D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074165981013 -860.074165981 1 8.572746675787e+02 -3.657383525840e+03 1.130932212229e+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= 3.49D+01 8.84D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.87D+00 1.30D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.05D-02 2.20D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.06D-05 6.48D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.56D-07 3.72D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.97D-10 1.15D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.57D-13 3.35D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.87D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.731 -0.002 92.946 -0.565 -0.921 91.308 90.326 0.448 87.927 -0.461 -0.803 85.668 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4220.500S Tue Apr 25 10:43:35 2023 -24.65380 -24.63948 -24.63924 -19.17429 -19.13668 -19.13584 -19.13399 -19.13302 -19.12594 -19.12220 -6.85812 -1.19981 -1.15879 -1.15084 -1.07902 -1.03036 -1.02604 -1.02225 -1.01528 -1.01082 -1.00271 -0.58249 -0.57513 -0.57276 -0.54592 -0.54151 -0.53879 -0.53601 -0.53387 -0.52156 -0.50003 -0.49771 -0.44563 -0.43257 -0.42622 -0.41809 -0.41566 -0.41092 -0.40574 -0.40049 -0.39639 -0.38801 -0.38303 -0.37072 -0.36416 -0.34296 -0.33549 -0.33060 -0.32973 -0.32359 -0.32232 -0.00686 0.01739 0.02570 0.02916 0.05859 0.07391 0.08194 0.08497 0.09495 0.11821 0.12527 0.12749 0.13441 0.13821 0.14570 0.14698 0.15184 0.16073 0.17022 0.17813 0.17986 0.18912 0.19011 0.19511 0.20691 0.20957 0.22126 0.22984 0.23680 0.23866 0.24042 0.24930 0.25572 0.26252 0.26859 0.26919 0.27061 0.27755 0.28259 0.28452 0.29616 0.30102 0.30473 0.30882 0.31318 0.32313 0.33029 0.33529 0.34421 0.35732 0.37907 0.38723 0.39556 0.40484 0.41783 0.42170 0.44272 0.46111 0.47570 0.49087 0.49617 0.51026 0.52693 0.53177 0.54160 0.54566 0.55495 0.56833 0.57879 0.58712 0.58869 0.60254 0.61373 0.63162 0.64763 0.65021 0.66983 0.68009 0.70191 0.77744 0.91625 0.94743 0.95261 0.96658 0.97738 0.98108 0.99537 1.01083 1.01491 1.02035 1.03115 1.03169 1.05368 1.06216 1.08248 1.09051 1.09567 1.10826 1.11049 1.11885 1.12623 1.18514 1.18951 1.20580 1.20682 1.24668 1.26422 1.28150 1.29224 1.31116 1.32377 1.33078 1.33554 1.33940 1.35840 1.36412 1.37555 1.38079 1.38388 1.40271 1.40871 1.42671 1.43407 1.43663 1.44671 1.45924 1.48129 1.49131 1.49738 1.51030 1.52959 1.53467 1.55893 1.58781 1.59407 1.62078 1.62863 1.63164 1.64423 1.67130 1.69360 1.69768 1.71182 1.71502 1.75623 1.79398 1.81205 1.87459 1.89334 1.97502 1.98759 2.01516 2.01885 2.03489 2.04897 2.08659 2.09664 2.14142 2.17438 2.22409 2.24795 2.27091 2.29606 2.30254 2.33920 2.38322 2.40130 2.43649 2.45405 2.49318 2.60286 2.60376 2.62720 2.64044 2.68848 2.69866 2.71991 2.73706 2.74573 2.76661 2.79140 2.81585 2.85915 2.86675 3.07689 3.09183 3.09388 3.10502 3.11458 3.13064 3.13563 3.14869 3.15680 3.17495 3.18328 3.20344 3.21610 3.27920 3.29037 3.29910 3.30546 3.32523 3.32844 3.36134 3.50518 3.51249 3.68205 3.69023 3.71014 3.72288 3.74393 3.78207 3.80840 3.81278 3.82478 3.83654 3.84033 3.85402 3.88252 3.89195 3.90549 3.90653 3.91368 3.92433 3.92643 3.94229 3.96333 3.97288 4.09676 4.21948 4.24417 4.36753 4.64974 4.65749 4.96600 4.99221 5.00029 5.01764 5.02813 5.10076 5.17872 5.31782 5.37020 5.38728 5.39971 5.41050 5.46065 5.55621 5.63501 5.65521 5.66220 5.67570 5.69042 5.74479 5.76124 6.31932 6.34155 6.35492 6.41132 6.41458 6.45653 6.51546 6.61551 6.65230 14.55343 49.86595 49.87989 49.89328 49.91262 49.92944 49.94487 49.97429 66.83071 66.84233 66.85885 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 -0.730222 0.529387 0.524796 0.406048 -0.673945 0.331669 -0.793656 0.509945 0.322919 0.327548 -0.735937 0.323776 -0.730867 0.319941 0.436155 -0.756395 0.435107 0.334362 -0.669224 0.304374 0.369612 1.001067 -0.439669 -0.498969 -0.447825 -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 0.833906 -0.019356 -0.466108 -0.006112 0.025230 0.013074 0.004763 1.001067 -0.439669 -0.498969 -0.447825 -0.00000 3.60814017e-01 -4.56116509e-01 -1.85320873e+00 9.57310973e+01 -1.58914156e-03 9.29456557e+01 -5.64557044e-01 -9.20714828e-01 9.13079737e+01 -3.3280 -0.0012 -0.0008 -0.0004 8.3191 15.8851 29.8397 34.8482 47.7724 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 28.7849 34.1457 47.7162 54.2143 67.0666 76.3710 78.6065 86.5290 118.6643 140.0588 154.0943 171.5791 202.2755 225.7972 237.6244 241.4413 269.2994 285.8525 300.1489 308.2599 324.9305 332.8917 359.1508 373.5401 381.9143 390.9246 421.0824 458.2514 473.5046 489.6856 506.2930 515.9198 517.9519 571.3308 604.9247 680.2135 731.7987 741.8765 800.0129 816.6524 871.7077 896.7703 967.2572 996.5519 999.8316 1024.4136 1130.2501 1350.9455 1600.7319 1610.4191 1629.8875 1636.0573 1652.1034 1712.6442 1737.4058 2491.9623 2616.2245 2870.7865 3261.7099 3324.7272 3454.9528 3513.7903 3664.0240 3739.0077 3811.0287 3814.0582 3818.8914 3828.3246 3831.7835 6.8994 6.0528 6.6284 8.2901 7.0492 6.8567 5.5746 6.5619 6.9919 6.5047 7.2949 6.6106 6.4561 5.6158 6.9294 5.7149 1.0696 1.1114 4.4228 4.3482 1.1478 2.9539 2.5827 1.2418 1.3487 1.1373 1.1675 1.3790 1.1496 4.1390 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0.000001944 0.000015903 -0.000005622 -0.000004202 -0.000023717 0.000011566 -0.000014955 0.000003831 0.000016240 -0.000001076 0.000018091 -0.000002496 0.000005072 -0.000001824 -0.000006519 -0.000005132 -0.000013764 0.000017342 -0.000011341 -0.000014800 -0.000003935 -0.000005261 0.000013823 0.000001913 -0.000010530 0.000002905 0.000005617 0.000003721 0.000011884 0.000006250 0.000027241 -0.000002461 -0.000000062 0.000001633 -0.000003658 0.000022003 -0.000005492 -0.000014248 0.000017180 0.000003375 -0.000006418 -0.000008821 -0.000011480 -0.000000583 -0.000001335 -0.000002237 0.000000295 -0.000004809 0.000011430 -0.000014190 -0.000014637 -0.000015680 0.000011274 -0.000020772 0.000007635 0.000014144 0.000001863 -0.000011349 0.000004878 -0.000013706 0.000009610 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:.923,.6471,1.7961;.97,-.3416,2.0714;1.7349,.8567,1.198;-.6906,2.3186,-.7238;1.1137,-2.8349,-.1112;.5303,-2.182,-.5349;-1.1998,.9197,.3408;.0836,.7652,1.2358;.656,-3.6797,-.2075;-1.9199,1.2644,.885;-.2843,3.0073,-1.2905;-.953,3.2103,-1.9563;1.0481,-1.8315,2.417;.22,-2.1036,2.8341;1.0594,-2.2801,1.5358;2.9021,1.121,.2606;2.4845,1.1376,-.6386;3.2636,2.0059,.4001;1.5469,1.0787,-2.0894;.9639,.3268,-1.8985;.9608,1.8515,-1.934;-1.5948,-.2935,-.3653;-2.6518,-.0546,-1.2657;-.4493,-.738,-1.1142;-1.964,-1.325,.5247; 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:.923,.6471,1.7961;.97,-.3416,2.0714;1.7349,.8567,1.198;-.6906,2.3186,-.7238;1.1137,-2.8349,-.1112;.5303,-2.182,-.5349;-1.1998,.9197,.3408;.0836,.7652,1.2358;.656,-3.6797,-.2075;-1.9199,1.2644,.885;-.2843,3.0073,-1.2905;-.953,3.2103,-1.9563;1.0481,-1.8315,2.417;.22,-2.1036,2.8341;1.0594,-2.2801,1.5358;2.9021,1.121,.2606;2.4845,1.1376,-.6386;3.2636,2.0059,.4001;1.5469,1.0787,-2.0894;.9639,.3268,-1.8985;.9608,1.8515,-1.934;-1.5948,-.2935,-.3653;-2.6518,-.0546,-1.2657;-.4493,-.738,-1.1142;-1.964,-1.325,.5247; 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/ CONF99 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 51 809.1170942224 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) -0.0258626139 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027351 0.000000 1.029982 1.668484 0.000000 3.427550 4.200903 3.422553 0.000000 3.974734 3.316740 3.965893 5.494552 0.000000 3.686672 3.220712 3.699741 4.667094 0.972777 0.000000 2.588189 3.048558 3.058033 1.830295 4.433246 3.657909 0.000000 1.016193 1.645925 1.654343 2.617731 3.979549 3.467147 1.572225 0.000000 4.775654 4.053974 4.870209 6.169288 0.965629 1.538249 4.989881 4.708334 0.000000 3.048498 3.512565 3.690777 2.282770 5.196130 4.460623 0.966184 2.094268 5.680948 0.000000 4.068874 4.908226 3.859440 0.979976 6.121829 5.306876 2.803118 3.397700 6.839078 3.231949 0.000000 4.916364 5.704069 4.765970 1.543681 6.649898 5.770407 3.253430 4.152406 7.288349 3.576936 0.965211 0.000000 2.558245 1.531484 3.030581 5.487422 2.720810 3.017409 4.114936 3.011447 3.233804 4.554194 6.239809 6.967832 0.000000 3.022892 2.061292 3.706125 5.748410 3.163564 3.384162 4.168015 3.286857 3.453316 4.440879 6.586944 7.249943 0.966301 0.000000 2.941895 2.013106 3.226492 5.414488 1.738759 2.139479 4.095161 3.211906 2.271702 4.675788 6.144104 6.810973 0.988880 1.556041 0.000000 2.549322 3.025040 1.520137 3.912923 4.357267 4.143430 4.107647 3.003616 5.320785 4.864358 4.014697 4.913495 4.099340 4.920806 4.072971 0.000000 2.933679 3.438813 2.003440 3.388686 4.235376 3.853514 3.818496 3.068615 5.170689 4.662182 3.404005 4.224847 4.496176 5.262397 4.294148 0.991566 0.000000 3.045274 3.683015 2.072241 4.122718 5.321386 5.087614 4.594108 3.514327 6.284511 5.258679 4.055762 4.978320 4.868510 5.663576 4.951611 0.966042 1.561959 0.000000 3.958859 4.434165 3.300247 2.899681 4.406560 3.752623 3.670888 3.646409 5.194044 4.571636 2.776823 3.287999 5.387569 6.010689 4.966021 2.713109 1.728437 3.162957 0.000000 3.708700 4.025739 3.234780 2.843304 3.635056 2.888160 3.169792 3.284964 4.359656 4.116209 3.018700 3.463030 4.825880 5.371933 4.312715 3.008198 2.134753 3.659465 0.970417 0.000000 3.919966 4.566510 3.376183 2.099960 5.030816 4.290938 3.272867 3.463723 5.802461 4.073106 1.816670 2.347280 5.701229 6.239135 5.396274 3.019738 2.123561 3.282507 0.982234 1.525134 0.000000 3.449048 3.538061 3.854113 2.787369 3.722837 2.847997 1.458205 2.549773 4.069085 2.023887 3.669924 3.901267 4.134207 4.099516 3.821694 4.755492 4.331685 5.429310 3.837388 3.046688 3.686901 0.000000 4.758813 4.933108 5.113093 3.126052 4.821008 3.896832 2.374490 3.796264 5.020224 2.626983 3.870449 3.744652 5.514410 5.408653 5.154969 5.878550 5.310009 6.481715 4.426251 3.690394 4.138962 1.408886 0.000000 3.503079 3.509882 3.558136 3.090850 2.801142 1.838578 2.329803 2.840070 3.270742 3.188877 3.753002 4.068395 3.988415 4.231054 3.417121 4.071583 3.514447 4.858781 2.869870 1.935460 3.060406 1.438925 2.311021 0.000000 3.720279 3.459413 4.346882 4.056665 3.486624 2.842287 2.378285 3.011180 3.597940 2.614735 4.988462 5.267498 3.593053 3.272495 3.327942 5.452654 5.216014 6.199873 4.993751 4.144014 4.968927 1.411529 2.300527 2.307563 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:.6308,-1.321,-1.5775;1.5994,-1.1027,-1.3137;.2786,-2.0528,-.9441;-2.3992,.0729,-.7876;2.481,-.1216,1.7295;1.6109,.2904,1.5901;-.7641,.8151,-1.142;.079,-.4819,-1.4228;3.0392,.5841,2.0799;-.8792,1.2978,-1.971;-3.1994,-.4316,-.5317;-3.8477,.2378,-.2801;3.0227,-.7696,-.8569;3.3247,.0253,-1.316;2.9129,-.5023,.0888;-.2395,-3.0811,.0484;-.8171,-2.5527,.6569;-.8243,-3.7159,-.3855;-1.7261,-1.4261,1.6015;-1.1101,-.677,1.6332;-2.3797,-1.1401,.9265;-.2246,1.6723,-.0929;-1.0994,2.7317,.2191;-.0631,.8538,1.0795;1.0393,2.1971,-.4388; 0.6681344 0.6345761 0.4498485 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= 1.77D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074165981030 -860.074165981 1 8.572746711293e+02 -3.657383524424e+03 1.130932207262e+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. PT69.600S Tue Apr 25 10:43:44 2023 -24.65380 -24.63948 -24.63924 -19.17429 -19.13668 -19.13584 -19.13399 -19.13302 -19.12594 -19.12220 -6.85812 -1.19981 -1.15879 -1.15084 -1.07902 -1.03036 -1.02604 -1.02225 -1.01528 -1.01082 -1.00271 -0.58249 -0.57513 -0.57276 -0.54592 -0.54151 -0.53879 -0.53601 -0.53387 -0.52156 -0.50003 -0.49771 -0.44563 -0.43257 -0.42622 -0.41809 -0.41566 -0.41092 -0.40574 -0.40049 -0.39639 -0.38801 -0.38303 -0.37072 -0.36416 -0.34296 -0.33549 -0.33060 -0.32973 -0.32359 -0.32232 -0.00686 0.01739 0.02570 0.02916 0.05859 0.07391 0.08194 0.08497 0.09495 0.11821 0.12527 0.12749 0.13441 0.13821 0.14570 0.14698 0.15184 0.16073 0.17022 0.17813 0.17986 0.18912 0.19011 0.19511 0.20691 0.20957 0.22126 0.22984 0.23680 0.23866 0.24042 0.24930 0.25572 0.26252 0.26859 0.26919 0.27061 0.27755 0.28259 0.28452 0.29616 0.30102 0.30473 0.30882 0.31318 0.32313 0.33029 0.33529 0.34421 0.35732 0.37907 0.38723 0.39556 0.40484 0.41783 0.42170 0.44272 0.46111 0.47570 0.49087 0.49617 0.51026 0.52693 0.53177 0.54160 0.54566 0.55495 0.56833 0.57879 0.58712 0.58869 0.60254 0.61373 0.63162 0.64763 0.65021 0.66983 0.68009 0.70191 0.77744 0.91625 0.94743 0.95261 0.96658 0.97738 0.98108 0.99537 1.01083 1.01491 1.02035 1.03115 1.03169 1.05368 1.06216 1.08248 1.09051 1.09567 1.10826 1.11049 1.11885 1.12623 1.18514 1.18951 1.20580 1.20682 1.24668 1.26422 1.28150 1.29224 1.31116 1.32377 1.33078 1.33554 1.33940 1.35840 1.36412 1.37555 1.38079 1.38388 1.40271 1.40871 1.42671 1.43407 1.43663 1.44671 1.45924 1.48129 1.49131 1.49738 1.51030 1.52959 1.53467 1.55893 1.58781 1.59407 1.62078 1.62863 1.63164 1.64423 1.67130 1.69360 1.69768 1.71182 1.71502 1.75623 1.79398 1.81205 1.87459 1.89334 1.97502 1.98759 2.01516 2.01885 2.03489 2.04897 2.08659 2.09664 2.14142 2.17438 2.22409 2.24795 2.27091 2.29606 2.30254 2.33920 2.38322 2.40130 2.43649 2.45405 2.49318 2.60286 2.60376 2.62720 2.64044 2.68848 2.69866 2.71991 2.73706 2.74573 2.76661 2.79140 2.81585 2.85915 2.86675 3.07689 3.09183 3.09388 3.10502 3.11458 3.13064 3.13563 3.14869 3.15680 3.17495 3.18328 3.20344 3.21610 3.27920 3.29037 3.29910 3.30546 3.32523 3.32844 3.36134 3.50518 3.51249 3.68205 3.69023 3.71014 3.72288 3.74393 3.78207 3.80840 3.81278 3.82478 3.83654 3.84033 3.85402 3.88252 3.89195 3.90549 3.90653 3.91368 3.92433 3.92643 3.94229 3.96333 3.97288 4.09676 4.21948 4.24417 4.36753 4.64974 4.65749 4.96600 4.99221 5.00029 5.01764 5.02813 5.10076 5.17872 5.31782 5.37020 5.38728 5.39971 5.41050 5.46065 5.55621 5.63501 5.65521 5.66220 5.67570 5.69042 5.74479 5.76124 6.31932 6.34155 6.35492 6.41132 6.41458 6.45653 6.51546 6.61551 6.65230 14.55343 49.86595 49.87989 49.89328 49.91262 49.92944 49.94487 49.97429 66.83071 66.84233 66.85885 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 -0.730222 0.529387 0.524796 0.406048 -0.673945 0.331669 -0.793657 0.509945 0.322919 0.327548 -0.735936 0.323776 -0.730867 0.319941 0.436155 -0.756395 0.435107 0.334362 -0.669224 0.304374 0.369612 1.001066 -0.439669 -0.498969 -0.447825 0.00000 0.9171 -1.1593 -4.7104 4.9369 -61.2228 -80.9066 -67.8275 7.4793 5.1845 3.8219 8.7628 -10.9210 2.1582 7.4793 5.1845 3.8219 10.1800 -60.9191 -20.7193 -15.7691 49.8980 4.3209 19.4445 31.7168 -23.0207 6.9278 -1159.1449 -1169.3445 -534.6172 31.7204 5.1159 104.1399 60.3562 35.8404 12.0619 -458.4071 -303.6252 -290.5153 11.8485 40.3111 4.6834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF99 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.074166 RMSD=1.698e-09 Dipole=-0.0595671,0.7388232,1.7953284 Quadrupole=-9.8305244,10.6871715,-0.8566471,0.1765949,-1.8378989,-0.349444 PG=C01 [X(B1F3H14O7)] 0 0.9230439792 0.6470735279 1.7961238386 0 0.9700145773 -0.3416062829 2.0713608941 0 1.7349472041 0.8567262106 1.1980247259 0 -0.6905638883 2.3186364734 -0.7238449955 0 1.1137035224 -2.8349394741 -0.1111626165 0 0.5302653199 -2.1819903449 -0.5348998005 0 -1.1998116459 0.9196616229 0.3408220078 0 0.0835671764 0.7652444321 1.2357997879 0 0.6559819617 -3.6797205862 -0.2074730036 0 -1.9198652918 1.2644281544 0.8850372339 0 -0.2843479695 3.0072633045 -1.2905322238 0 -0.9530388984 3.210320423 -1.9563044787 0 1.0480927126 -1.8315298212 2.4170132491 0 0.2199873336 -2.1035996055 2.8340960601 0 1.059355463 -2.2801089271 1.535801856 0 2.9021159703 1.1209585555 0.2606271706 0 2.4845100836 1.1376104857 -0.6385566675 0 3.2636449953 2.0058799138 0.4000837779 0 1.5468726685 1.0787318878 -2.0893710238 0 0.9638789003 0.3268044589 -1.8984958229 0 0.9608290008 1.8515213121 -1.9340251642 0 -1.5947993863 -0.2934937321 -0.3652946328 0 -2.651790076 -0.0545951388 -1.2656607007 0 -0.4493186737 -0.7379615095 -1.1141791648 0 -1.963996037 -1.324985456 0.5247231932 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:.923,.6471,1.7961;.97,-.3416,2.0714;1.7349,.8567,1.198;-.6906,2.3186,-.7238;1.1137,-2.8349,-.1112;.5303,-2.182,-.5349;-1.1998,.9197,.3408;.0836,.7652,1.2358;.656,-3.6797,-.2075;-1.9199,1.2644,.885;-.2843,3.0073,-1.2905;-.953,3.2103,-1.9563;1.0481,-1.8315,2.417;.22,-2.1036,2.8341;1.0594,-2.2801,1.5358;2.9021,1.121,.2606;2.4845,1.1376,-.6386;3.2636,2.0059,.4001;1.5469,1.0787,-2.0894;.9639,.3268,-1.8985;.9608,1.8515,-1.934;-1.5948,-.2935,-.3653;-2.6518,-.0546,-1.2657;-.4493,-.738,-1.1142;-1.964,-1.325,.5247; 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/ CONF99 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 51 809.1170942224 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) -0.0258626139 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027351 0.000000 1.029982 1.668484 0.000000 3.427550 4.200903 3.422553 0.000000 3.974734 3.316740 3.965893 5.494552 0.000000 3.686672 3.220712 3.699741 4.667094 0.972777 0.000000 2.588189 3.048558 3.058033 1.830295 4.433246 3.657909 0.000000 1.016193 1.645925 1.654343 2.617731 3.979549 3.467147 1.572225 0.000000 4.775654 4.053974 4.870209 6.169288 0.965629 1.538249 4.989881 4.708334 0.000000 3.048498 3.512565 3.690777 2.282770 5.196130 4.460623 0.966184 2.094268 5.680948 0.000000 4.068874 4.908226 3.859440 0.979976 6.121829 5.306876 2.803118 3.397700 6.839078 3.231949 0.000000 4.916364 5.704069 4.765970 1.543681 6.649898 5.770407 3.253430 4.152406 7.288349 3.576936 0.965211 0.000000 2.558245 1.531484 3.030581 5.487422 2.720810 3.017409 4.114936 3.011447 3.233804 4.554194 6.239809 6.967832 0.000000 3.022892 2.061292 3.706125 5.748410 3.163564 3.384162 4.168015 3.286857 3.453316 4.440879 6.586944 7.249943 0.966301 0.000000 2.941895 2.013106 3.226492 5.414488 1.738759 2.139479 4.095161 3.211906 2.271702 4.675788 6.144104 6.810973 0.988880 1.556041 0.000000 2.549322 3.025040 1.520137 3.912923 4.357267 4.143430 4.107647 3.003616 5.320785 4.864358 4.014697 4.913495 4.099340 4.920806 4.072971 0.000000 2.933679 3.438813 2.003440 3.388686 4.235376 3.853514 3.818496 3.068615 5.170689 4.662182 3.404005 4.224847 4.496176 5.262397 4.294148 0.991566 0.000000 3.045274 3.683015 2.072241 4.122718 5.321386 5.087614 4.594108 3.514327 6.284511 5.258679 4.055762 4.978320 4.868510 5.663576 4.951611 0.966042 1.561959 0.000000 3.958859 4.434165 3.300247 2.899681 4.406560 3.752623 3.670888 3.646409 5.194044 4.571636 2.776823 3.287999 5.387569 6.010689 4.966021 2.713109 1.728437 3.162957 0.000000 3.708700 4.025739 3.234780 2.843304 3.635056 2.888160 3.169792 3.284964 4.359656 4.116209 3.018700 3.463030 4.825880 5.371933 4.312715 3.008198 2.134753 3.659465 0.970417 0.000000 3.919966 4.566510 3.376183 2.099960 5.030816 4.290938 3.272867 3.463723 5.802461 4.073106 1.816670 2.347280 5.701229 6.239135 5.396274 3.019738 2.123561 3.282507 0.982234 1.525134 0.000000 3.449048 3.538061 3.854113 2.787369 3.722837 2.847997 1.458205 2.549773 4.069085 2.023887 3.669924 3.901267 4.134207 4.099516 3.821694 4.755492 4.331685 5.429310 3.837388 3.046688 3.686901 0.000000 4.758813 4.933108 5.113093 3.126052 4.821008 3.896832 2.374490 3.796264 5.020224 2.626983 3.870449 3.744652 5.514410 5.408653 5.154969 5.878550 5.310009 6.481715 4.426251 3.690394 4.138962 1.408886 0.000000 3.503079 3.509882 3.558136 3.090850 2.801142 1.838578 2.329803 2.840070 3.270742 3.188877 3.753002 4.068395 3.988415 4.231054 3.417121 4.071583 3.514447 4.858781 2.869870 1.935460 3.060406 1.438925 2.311021 0.000000 3.720279 3.459413 4.346882 4.056665 3.486624 2.842287 2.378285 3.011180 3.597940 2.614735 4.988462 5.267498 3.593053 3.272495 3.327942 5.452654 5.216014 6.199873 4.993751 4.144014 4.968927 1.411529 2.300527 2.307563 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:.6308,-1.321,-1.5775;1.5994,-1.1027,-1.3137;.2786,-2.0528,-.9441;-2.3992,.0729,-.7876;2.481,-.1216,1.7295;1.6109,.2904,1.5901;-.7641,.8151,-1.142;.079,-.4819,-1.4228;3.0392,.5841,2.0799;-.8792,1.2978,-1.971;-3.1994,-.4316,-.5317;-3.8477,.2378,-.2801;3.0227,-.7696,-.8569;3.3247,.0253,-1.316;2.9129,-.5023,.0888;-.2395,-3.0811,.0484;-.8171,-2.5527,.6569;-.8243,-3.7159,-.3855;-1.7261,-1.4261,1.6015;-1.1101,-.677,1.6332;-2.3797,-1.1401,.9265;-.2246,1.6723,-.0929;-1.0994,2.7317,.2191;-.0631,.8538,1.0795;1.0393,2.1971,-.4388; 0.6681344 0.6345761 0.4498485 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= 1.77D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074165981031 -860.074165981 1 8.572746711293e+02 -3.657383524424e+03 1.130932207262e+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 7.7672 159.63 0.0508 0.000 50 52 0.62282 50 53 -0.22176 51 52 0.20590 -859.788727064 2 Singlet-A 7.8030 158.89 0.0423 0.000 50 52 -0.20897 51 52 0.64540 51 54 -0.16203 3 Singlet-A 7.8953 157.04 0.0216 0.000 48 52 0.38329 48 53 -0.10789 49 52 0.56519 4 Singlet-A 7.9479 156.00 0.0617 0.000 48 52 0.54830 48 53 0.15144 49 52 -0.34515 49 53 -0.19932 5 Singlet-A 8.1397 152.32 0.0395 0.000 46 53 0.10011 47 52 0.65169 47 53 0.13821 6 Singlet-A 8.3598 148.31 0.0792 0.000 46 52 0.64842 47 52 -0.10649 47 53 0.11816 47 54 0.10089 7 Singlet-A 8.5632 144.79 0.0108 0.000 50 52 0.24195 50 53 0.58208 51 53 0.25335 8 Singlet-A 8.6304 143.66 0.0033 0.000 50 53 -0.26202 51 53 0.63109 51 54 0.11265 9 Singlet-A 8.7151 142.26 0.0212 0.000 48 52 0.20715 49 52 -0.12064 49 53 0.63511 10 Singlet-A 8.7309 142.01 0.0019 0.000 48 53 0.63795 49 52 0.17459 49 53 0.10976 11 Singlet-A 8.7617 141.51 0.0362 0.000 50 54 -0.10092 51 52 0.15628 51 53 -0.13114 51 54 0.64278 12 Singlet-A 8.8353 140.33 0.0239 0.000 45 52 0.46217 50 54 0.49475 51 54 0.10322 13 Singlet-A 8.8536 140.04 0.0414 0.000 45 52 0.49832 50 54 -0.45693 14 Singlet-A 8.8866 139.52 0.0014 0.000 48 53 0.12103 48 54 0.45525 49 53 0.10713 49 54 0.46817 49 55 -0.10302 15 Singlet-A 8.9357 138.75 0.0038 0.000 45 52 -0.11200 46 52 -0.16210 46 53 0.15409 47 52 -0.16199 47 53 0.58672 51 55 -0.10410 16 Singlet-A 8.9516 138.50 0.0056 0.000 51 55 0.66360 51 56 -0.11661 17 Singlet-A 8.9961 137.82 0.0006 0.000 50 55 0.69429 18 Singlet-A 9.0229 137.41 0.0029 0.000 44 52 0.48295 47 53 -0.10339 48 54 0.10245 48 55 0.27175 49 55 0.37613 19 Singlet-A 9.0439 137.09 0.0022 0.000 44 52 0.45018 48 55 -0.34997 49 54 -0.20236 49 55 -0.31742 20 Singlet-A 9.0705 136.69 0.0035 0.000 44 52 -0.18284 47 53 -0.15523 48 54 0.39708 48 55 -0.23162 49 54 -0.37047 49 55 0.24918 PT3390.900S Tue Apr 25 10:50:49 2023 -24.65380 -24.63948 -24.63924 -19.17429 -19.13668 -19.13584 -19.13399 -19.13302 -19.12594 -19.12220 -6.85812 -1.19981 -1.15879 -1.15084 -1.07902 -1.03036 -1.02604 -1.02225 -1.01528 -1.01082 -1.00271 -0.58249 -0.57513 -0.57276 -0.54592 -0.54151 -0.53879 -0.53601 -0.53387 -0.52156 -0.50003 -0.49771 -0.44563 -0.43257 -0.42622 -0.41809 -0.41566 -0.41092 -0.40574 -0.40049 -0.39639 -0.38801 -0.38303 -0.37072 -0.36416 -0.34296 -0.33549 -0.33060 -0.32973 -0.32359 -0.32232 -0.00686 0.01739 0.02570 0.02916 0.05859 0.07391 0.08194 0.08497 0.09495 0.11821 0.12527 0.12749 0.13441 0.13821 0.14570 0.14698 0.15184 0.16073 0.17022 0.17813 0.17986 0.18912 0.19011 0.19511 0.20691 0.20957 0.22126 0.22984 0.23680 0.23866 0.24042 0.24930 0.25572 0.26252 0.26859 0.26919 0.27061 0.27755 0.28259 0.28452 0.29616 0.30102 0.30473 0.30882 0.31318 0.32313 0.33029 0.33529 0.34421 0.35732 0.37907 0.38723 0.39556 0.40484 0.41783 0.42170 0.44272 0.46111 0.47570 0.49087 0.49617 0.51026 0.52693 0.53177 0.54160 0.54566 0.55495 0.56833 0.57879 0.58712 0.58869 0.60254 0.61373 0.63162 0.64763 0.65021 0.66983 0.68009 0.70191 0.77744 0.91625 0.94743 0.95261 0.96658 0.97738 0.98108 0.99537 1.01083 1.01491 1.02035 1.03115 1.03169 1.05368 1.06216 1.08248 1.09051 1.09567 1.10826 1.11049 1.11885 1.12623 1.18514 1.18951 1.20580 1.20682 1.24668 1.26422 1.28150 1.29224 1.31116 1.32377 1.33078 1.33554 1.33940 1.35840 1.36412 1.37555 1.38079 1.38388 1.40271 1.40871 1.42671 1.43407 1.43663 1.44671 1.45924 1.48129 1.49131 1.49738 1.51030 1.52959 1.53467 1.55893 1.58781 1.59407 1.62078 1.62863 1.63164 1.64423 1.67130 1.69360 1.69768 1.71182 1.71502 1.75623 1.79398 1.81205 1.87459 1.89334 1.97502 1.98759 2.01516 2.01885 2.03489 2.04897 2.08659 2.09664 2.14142 2.17438 2.22409 2.24795 2.27091 2.29606 2.30254 2.33920 2.38322 2.40130 2.43649 2.45405 2.49318 2.60286 2.60376 2.62720 2.64044 2.68848 2.69866 2.71991 2.73706 2.74573 2.76661 2.79140 2.81585 2.85915 2.86675 3.07689 3.09183 3.09388 3.10502 3.11458 3.13064 3.13563 3.14869 3.15680 3.17495 3.18328 3.20344 3.21610 3.27920 3.29037 3.29910 3.30546 3.32523 3.32844 3.36134 3.50518 3.51249 3.68205 3.69023 3.71014 3.72288 3.74393 3.78207 3.80840 3.81278 3.82478 3.83654 3.84033 3.85402 3.88252 3.89195 3.90549 3.90653 3.91368 3.92433 3.92643 3.94229 3.96333 3.97288 4.09676 4.21948 4.24417 4.36753 4.64974 4.65749 4.96600 4.99221 5.00029 5.01764 5.02813 5.10076 5.17872 5.31782 5.37020 5.38728 5.39971 5.41050 5.46065 5.55621 5.63501 5.65521 5.66220 5.67570 5.69042 5.74479 5.76124 6.31932 6.34155 6.35492 6.41132 6.41458 6.45653 6.51546 6.61551 6.65230 14.55343 49.86595 49.87989 49.89328 49.91262 49.92944 49.94487 49.97429 66.83071 66.84233 66.85885 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 -0.730222 0.529387 0.524796 0.406048 -0.673945 0.331669 -0.793657 0.509945 0.322919 0.327548 -0.735936 0.323776 -0.730867 0.319941 0.436155 -0.756395 0.435107 0.334362 -0.669224 0.304374 0.369612 1.001066 -0.439669 -0.498969 -0.447825 -0.00000 0.9171 -1.1593 -4.7104 4.9369 -61.2228 -80.9066 -67.8275 7.4793 5.1845 3.8219 8.7628 -10.9210 2.1582 7.4793 5.1845 3.8219 10.1800 -60.9191 -20.7193 -15.7691 49.8980 4.3209 19.4445 31.7168 -23.0207 6.9278 -1159.1449 -1169.3445 -534.6172 31.7204 5.1159 104.1399 60.3562 35.8404 12.0619 -458.4071 -303.6252 -290.5153 11.8485 40.3111 4.6834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF99 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.074166 RMSD=1.698e-09 PG=C01 [X(B1F3H14O7)] 0 0.9230439792 0.6470735279 1.7961238386 0 0.9700145773 -0.3416062829 2.0713608941 0 1.7349472041 0.8567262106 1.1980247259 0 -0.6905638883 2.3186364734 -0.7238449955 0 1.1137035224 -2.8349394741 -0.1111626165 0 0.5302653199 -2.1819903449 -0.5348998005 0 -1.1998116459 0.9196616229 0.3408220078 0 0.0835671764 0.7652444321 1.2357997879 0 0.6559819617 -3.6797205862 -0.2074730036 0 -1.9198652918 1.2644281544 0.8850372339 0 -0.2843479695 3.0072633045 -1.2905322238 0 -0.9530388984 3.210320423 -1.9563044787 0 1.0480927126 -1.8315298212 2.4170132491 0 0.2199873336 -2.1035996055 2.8340960601 0 1.059355463 -2.2801089271 1.535801856 0 2.9021159703 1.1209585555 0.2606271706 0 2.4845100836 1.1376104857 -0.6385566675 0 3.2636449953 2.0058799138 0.4000837779 0 1.5468726685 1.0787318878 -2.0893710238 0 0.9638789003 0.3268044589 -1.8984958229 0 0.9608290008 1.8515213121 -1.9340251642 0 -1.5947993863 -0.2934937321 -0.3652946328 0 -2.651790076 -0.0545951388 -1.2656607007 0 -0.4493186737 -0.7379615095 -1.1141791648 0 -1.963996037 -1.324985456 0.5247231932 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:.923,.6471,1.7961;.97,-.3416,2.0714;1.7349,.8567,1.198;-.6906,2.3186,-.7238;1.1137,-2.8349,-.1112;.5303,-2.182,-.5349;-1.1998,.9197,.3408;.0836,.7652,1.2358;.656,-3.6797,-.2075;-1.9199,1.2644,.885;-.2843,3.0073,-1.2905;-.953,3.2103,-1.9563;1.0481,-1.8315,2.417;.22,-2.1036,2.8341;1.0594,-2.2801,1.5358;2.9021,1.121,.2606;2.4845,1.1376,-.6386;3.2636,2.0059,.4001;1.5469,1.0787,-2.0894;.9639,.3268,-1.8985;.9608,1.8515,-1.934;-1.5948,-.2935,-.3653;-2.6518,-.0546,-1.2657;-.4493,-.738,-1.1142;-1.964,-1.325,.5247; 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/ CONF99 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 51 809.1170942224 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) -0.0258626139 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027351 0.000000 1.029982 1.668484 0.000000 3.427550 4.200903 3.422553 0.000000 3.974734 3.316740 3.965893 5.494552 0.000000 3.686672 3.220712 3.699741 4.667094 0.972777 0.000000 2.588189 3.048558 3.058033 1.830295 4.433246 3.657909 0.000000 1.016193 1.645925 1.654343 2.617731 3.979549 3.467147 1.572225 0.000000 4.775654 4.053974 4.870209 6.169288 0.965629 1.538249 4.989881 4.708334 0.000000 3.048498 3.512565 3.690777 2.282770 5.196130 4.460623 0.966184 2.094268 5.680948 0.000000 4.068874 4.908226 3.859440 0.979976 6.121829 5.306876 2.803118 3.397700 6.839078 3.231949 0.000000 4.916364 5.704069 4.765970 1.543681 6.649898 5.770407 3.253430 4.152406 7.288349 3.576936 0.965211 0.000000 2.558245 1.531484 3.030581 5.487422 2.720810 3.017409 4.114936 3.011447 3.233804 4.554194 6.239809 6.967832 0.000000 3.022892 2.061292 3.706125 5.748410 3.163564 3.384162 4.168015 3.286857 3.453316 4.440879 6.586944 7.249943 0.966301 0.000000 2.941895 2.013106 3.226492 5.414488 1.738759 2.139479 4.095161 3.211906 2.271702 4.675788 6.144104 6.810973 0.988880 1.556041 0.000000 2.549322 3.025040 1.520137 3.912923 4.357267 4.143430 4.107647 3.003616 5.320785 4.864358 4.014697 4.913495 4.099340 4.920806 4.072971 0.000000 2.933679 3.438813 2.003440 3.388686 4.235376 3.853514 3.818496 3.068615 5.170689 4.662182 3.404005 4.224847 4.496176 5.262397 4.294148 0.991566 0.000000 3.045274 3.683015 2.072241 4.122718 5.321386 5.087614 4.594108 3.514327 6.284511 5.258679 4.055762 4.978320 4.868510 5.663576 4.951611 0.966042 1.561959 0.000000 3.958859 4.434165 3.300247 2.899681 4.406560 3.752623 3.670888 3.646409 5.194044 4.571636 2.776823 3.287999 5.387569 6.010689 4.966021 2.713109 1.728437 3.162957 0.000000 3.708700 4.025739 3.234780 2.843304 3.635056 2.888160 3.169792 3.284964 4.359656 4.116209 3.018700 3.463030 4.825880 5.371933 4.312715 3.008198 2.134753 3.659465 0.970417 0.000000 3.919966 4.566510 3.376183 2.099960 5.030816 4.290938 3.272867 3.463723 5.802461 4.073106 1.816670 2.347280 5.701229 6.239135 5.396274 3.019738 2.123561 3.282507 0.982234 1.525134 0.000000 3.449048 3.538061 3.854113 2.787369 3.722837 2.847997 1.458205 2.549773 4.069085 2.023887 3.669924 3.901267 4.134207 4.099516 3.821694 4.755492 4.331685 5.429310 3.837388 3.046688 3.686901 0.000000 4.758813 4.933108 5.113093 3.126052 4.821008 3.896832 2.374490 3.796264 5.020224 2.626983 3.870449 3.744652 5.514410 5.408653 5.154969 5.878550 5.310009 6.481715 4.426251 3.690394 4.138962 1.408886 0.000000 3.503079 3.509882 3.558136 3.090850 2.801142 1.838578 2.329803 2.840070 3.270742 3.188877 3.753002 4.068395 3.988415 4.231054 3.417121 4.071583 3.514447 4.858781 2.869870 1.935460 3.060406 1.438925 2.311021 0.000000 3.720279 3.459413 4.346882 4.056665 3.486624 2.842287 2.378285 3.011180 3.597940 2.614735 4.988462 5.267498 3.593053 3.272495 3.327942 5.452654 5.216014 6.199873 4.993751 4.144014 4.968927 1.411529 2.300527 2.307563 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:.6308,-1.321,-1.5775;1.5994,-1.1027,-1.3137;.2786,-2.0528,-.9441;-2.3992,.0729,-.7876;2.481,-.1216,1.7295;1.6109,.2904,1.5901;-.7641,.8151,-1.142;.079,-.4819,-1.4228;3.0392,.5841,2.0799;-.8792,1.2978,-1.971;-3.1994,-.4316,-.5317;-3.8477,.2378,-.2801;3.0227,-.7696,-.8569;3.3247,.0253,-1.316;2.9129,-.5023,.0888;-.2395,-3.0811,.0484;-.8171,-2.5527,.6569;-.8243,-3.7159,-.3855;-1.7261,-1.4261,1.6015;-1.1101,-.677,1.6332;-2.3797,-1.1401,.9265;-.2246,1.6723,-.0929;-1.0994,2.7317,.2191;-.0631,.8538,1.0795;1.0393,2.1971,-.4388; 0.6681344 0.6345761 0.4498485 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= 4.74D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.079582502761 -860.114583900639 -0.035001397878 -860.114743303334 -0.000159402694 -860.114896362677 -0.000153059344 -860.114904977935 -0.000008615257 -860.114905857956 -0.000000880022 -860.114905884358 -0.000000026401 -860.114905894960 -0.000000010602 -860.114905894996 -0.000000000036 -860.114905895062 -0.000000000066 -860.114905895 10 8.571589140646e+02 -3.657663155615e+03 1.131286855603e+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. PT1557.300S Tue Apr 25 10:54:05 2023 -24.65193 -24.63764 -24.63726 -19.17373 -19.13639 -19.13556 -19.13369 -19.13104 -19.12574 -19.12200 -6.84793 -1.19613 -1.15586 -1.14772 -1.07797 -1.02922 -1.02489 -1.02046 -1.01405 -1.00909 -1.00144 -0.57930 -0.57387 -0.57163 -0.54465 -0.54031 -0.53733 -0.53468 -0.53161 -0.51943 -0.49715 -0.49488 -0.44475 -0.43189 -0.42531 -0.41740 -0.41482 -0.41091 -0.40564 -0.40022 -0.39614 -0.38743 -0.38256 -0.36991 -0.36316 -0.34310 -0.33555 -0.33053 -0.32939 -0.32373 -0.32256 -0.00726 0.01671 0.02513 0.02852 0.05697 0.07130 0.07971 0.08238 0.09316 0.11596 0.12315 0.12566 0.13217 0.13613 0.14332 0.14485 0.14794 0.15913 0.16831 0.17472 0.17732 0.18349 0.18732 0.19160 0.20305 0.20479 0.21590 0.22630 0.22917 0.23250 0.23419 0.24060 0.24443 0.24793 0.25582 0.26381 0.26627 0.26723 0.27466 0.27826 0.28424 0.29138 0.29714 0.30248 0.30446 0.31694 0.32134 0.32492 0.33753 0.34532 0.36824 0.37848 0.38459 0.38869 0.39286 0.40829 0.41274 0.42928 0.44103 0.46197 0.47091 0.47179 0.48586 0.49789 0.50677 0.51311 0.52035 0.53014 0.53371 0.53910 0.54861 0.55231 0.55937 0.56796 0.57073 0.58087 0.59227 0.60034 0.61180 0.61908 0.62695 0.63414 0.64518 0.66389 0.66990 0.67266 0.68522 0.69876 0.69984 0.71089 0.74235 0.74459 0.76022 0.77050 0.79328 0.79570 0.80223 0.82139 0.82584 0.83013 0.85474 0.85674 0.86970 0.87879 0.89520 0.90452 0.91393 0.92601 0.93725 0.93975 0.94228 0.95647 0.97434 0.97474 0.97711 0.98529 0.99801 1.00796 1.02200 1.02763 1.04015 1.05219 1.06230 1.06819 1.07059 1.07730 1.08013 1.09059 1.10129 1.10943 1.11770 1.12008 1.12976 1.13703 1.14261 1.15074 1.15905 1.18159 1.18804 1.19216 1.19389 1.20546 1.21774 1.22889 1.24181 1.25565 1.26557 1.28185 1.28264 1.29469 1.30196 1.31434 1.31614 1.32990 1.33774 1.34580 1.34987 1.36180 1.37174 1.37659 1.38390 1.39916 1.40438 1.41639 1.42318 1.43045 1.44662 1.45428 1.45775 1.46746 1.47625 1.48431 1.48992 1.50021 1.53195 1.53710 1.56214 1.57015 1.58036 1.59440 1.59973 1.61950 1.62589 1.64421 1.65268 1.66173 1.66881 1.67343 1.68294 1.69994 1.70373 1.71773 1.75256 1.75770 1.80479 1.81394 1.83711 1.84210 1.85934 1.86741 1.89138 1.90557 1.91644 1.95003 1.97178 1.99070 2.00596 2.05890 2.08758 2.12880 2.17883 2.21663 2.22895 2.24433 2.26798 2.28247 2.28884 2.30678 2.31657 2.34929 2.38208 2.39037 2.52850 2.56141 2.60419 2.66350 2.69373 2.72592 2.74544 2.75501 2.76292 2.77168 2.78475 2.81023 2.81298 2.83183 2.85045 2.85660 2.89792 2.93547 2.96197 2.99073 3.05473 3.07960 3.12640 3.14166 3.15193 3.18849 3.20852 3.21557 3.23149 3.25451 3.25812 3.28160 3.29407 3.31639 3.32286 3.33679 3.35708 3.36594 3.38109 3.40895 3.41778 3.43405 3.43659 3.45342 3.45784 3.48107 3.48437 3.49755 3.50648 3.52855 3.54364 3.57210 3.57893 3.60197 3.61047 3.63281 3.66543 3.74375 3.80691 3.81190 3.83849 3.85912 3.89429 3.95235 3.98624 4.01183 4.02297 4.03268 4.04034 4.07987 4.10721 4.12985 4.15196 4.15680 4.16919 4.17899 4.18918 4.21231 4.22436 4.28544 4.29451 4.32555 4.32890 4.35215 4.36272 4.41331 4.43556 4.62337 4.63279 4.64030 4.64367 4.65433 4.66526 4.66824 4.68359 4.68617 4.69619 4.69708 4.73756 4.75064 4.76436 4.80841 4.81640 4.83258 4.84533 4.85806 4.87056 4.90300 4.90823 4.91664 4.93190 4.94774 4.96580 4.97551 4.98538 5.02238 5.03122 5.03562 5.05562 5.08228 5.08988 5.10531 5.12133 5.14879 5.15304 5.16492 5.17486 5.18020 5.19080 5.19840 5.23844 5.26490 5.27761 5.28628 5.30040 5.30105 5.30849 5.32088 5.33856 5.34801 5.37820 5.38553 5.39345 5.40282 5.41703 5.42803 5.45017 5.46350 5.46945 5.47197 5.48373 5.50713 5.55088 5.55955 5.56519 5.59232 5.59567 5.61413 5.62041 5.62565 5.63519 5.65152 5.66692 5.71050 5.71294 5.71755 5.75296 5.79542 5.80537 5.82074 5.83373 5.85121 5.90143 5.93639 5.95702 5.96474 6.12147 6.38909 6.44298 6.48597 6.51335 6.51802 6.62235 6.65210 6.65573 6.65745 6.67685 6.69678 6.71637 6.73033 6.74059 6.74286 6.78812 6.82510 6.86196 6.88191 6.91797 6.93722 6.94215 6.95267 6.98551 6.99873 7.00841 7.01721 7.03237 7.03546 7.05799 7.08762 7.11430 7.12014 7.15392 7.16106 7.24072 7.33796 7.36933 7.38436 7.42058 7.45372 7.65578 8.04214 8.06976 14.35989 14.37571 14.37903 14.38654 14.39115 14.39713 14.40346 14.40976 14.41160 14.42225 14.42993 14.43105 14.44288 14.44766 14.45099 14.45399 14.47570 14.48348 14.51366 14.53863 14.60384 14.66416 14.66805 14.67143 14.67665 14.68351 14.69398 14.85343 14.88780 14.99563 15.03903 15.04768 15.07633 15.07738 15.09300 16.00095 19.33399 19.35044 19.36401 19.37148 19.37436 19.39637 19.40834 19.44111 19.46042 19.47824 19.48909 19.56876 19.56994 19.61718 19.64890 49.99493 50.01519 50.03194 50.03475 50.06066 50.06246 50.17040 66.99244 67.06442 67.07424 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 -0.940104 0.636772 0.640596 0.506231 -0.721846 0.385165 -1.067442 0.684226 0.294741 0.306162 -0.795362 0.288595 -0.793373 0.284270 0.512861 -0.843435 0.518603 0.305254 -0.770370 0.339213 0.420526 1.205857 -0.472413 -0.475082 -0.449643 -0.00000 1.0127 -1.5777 -4.6388 5.0034 -60.5233 -79.9476 -67.1232 7.1288 4.9882 3.6766 8.6747 -10.7496 2.0748 7.1288 4.9882 3.6766 10.4602 -62.2423 -20.3898 -14.9321 46.5140 4.2153 19.3702 30.0169 -22.4990 6.8520 -1149.4577 -1161.4871 -530.2905 30.8841 4.7168 100.7927 59.3834 33.9619 10.8248 -453.0609 -300.4114 -287.6646 11.8914 39.1596 4.6005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF99 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1149059 RMSD=2.476e-09 Dipole=0.1098944,0.7453386,1.8185913 Quadrupole=-9.593867,10.3612337,-0.7673667,0.0554204,-1.7504102,-0.4245379 PG=C01 [X(B1F3H14O7)] 0 0.9230439792 0.6470735279 1.7961238386 0 0.9700145773 -0.3416062829 2.0713608941 0 1.7349472041 0.8567262106 1.1980247259 0 -0.6905638883 2.3186364734 -0.7238449955 0 1.1137035224 -2.8349394741 -0.1111626165 0 0.5302653199 -2.1819903449 -0.5348998005 0 -1.1998116459 0.9196616229 0.3408220078 0 0.0835671764 0.7652444321 1.2357997879 0 0.6559819617 -3.6797205862 -0.2074730036 0 -1.9198652918 1.2644281544 0.8850372339 0 -0.2843479695 3.0072633045 -1.2905322238 0 -0.9530388984 3.210320423 -1.9563044787 0 1.0480927126 -1.8315298212 2.4170132491 0 0.2199873336 -2.1035996055 2.8340960601 0 1.059355463 -2.2801089271 1.535801856 0 2.9021159703 1.1209585555 0.2606271706 0 2.4845100836 1.1376104857 -0.6385566675 0 3.2636449953 2.0058799138 0.4000837779 0 1.5468726685 1.0787318878 -2.0893710238 0 0.9638789003 0.3268044589 -1.8984958229 0 0.9608290008 1.8515213121 -1.9340251642 0 -1.5947993863 -0.2934937321 -0.3652946328 0 -2.651790076 -0.0545951388 -1.2656607007 0 -0.4493186737 -0.7379615095 -1.1141791648 0 -1.963996037 -1.324985456 0.5247231932