Gaussian 16 GINC-CIBELES2-251 LAMSABHI Optimization 8h2O-BF3/ CONF197 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.711,-1.9058,.2257;.4888,-1.5397,-1.1034;.4198,-3.2493,.3986;2.0289,-1.6343,.583;-.1762,-1.1229,1.1523;-1.1976,-1.1452,.9412;.0958,-.1548,1.3555;-1.3409,3.632,1.1638;-.0035,1.6737,-1.6437;.4553,1.2843,1.6527;.9248,1.3908,2.4874;-2.6279,-1.1153,.6574;-2.8007,-1.755,-.0428;-.3518,1.869,1.7056;-2.7791,-.2269,.2452;-1.6769,2.8405,1.5977;-2.1737,2.368,.8943;-.7764,1.2378,-2.0799;-.5504,.302,-2.0721;-2.7865,1.3351,-.372;-3.5878,1.6061,-.8325;-2.0579,1.3301,-1.0522;3.2521,.4053,-1.5086;2.8182,-.0174,-2.2569;3.099,-.2063,-.7801;1.3574,2.3243,-.8309;1.1367,2.0558,.0771;2.0613,1.6986,-1.0959; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084065/Gau-30164.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084065/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF19 #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 8h2O-BF3/ CONF197 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 14 15 16 17 18 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 18 26 11 14 13 15 16 20 17 20 19 22 21 22 24 25 28 27 28 1.3963 1.3855 1.3922 1.5028 1.0433 1.0259 1.4585 1.5128 0.9631 0.9887 1.7135 0.9636 0.998 0.964 0.991 1.6466 1.6796 0.9823 1.7452 0.9628 1.6452 0.963 0.9968 0.9627 0.9634 1.8058 0.9723 0.9783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 14 9 9 19 15 15 15 17 17 21 24 24 25 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 14 17 17 19 22 22 17 21 22 21 22 22 25 28 28 27 28 28 109.8496 110.1055 110.8793 110.852 107.7083 107.3969 116.2324 117.2066 108.6522 113.0214 112.0613 106.4599 107.6676 104.4145 105.3929 103.5079 104.4286 99.7952 103.9757 107.9733 103.4336 106.3907 116.1738 104.0557 118.1989 103.9682 106.46 103.7299 101.2389 100.1958 99.0842 101.5435 103.865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 18 10 12 16 18 23 5 5 18 10 12 16 18 23 6 7 9 14 15 17 22 28 6 7 9 14 15 17 22 28 12 10 26 16 20 20 20 26 12 10 26 16 20 20 20 26 8 9 1 6 2 4 1 1 8 9 1 6 2 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.5806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6323 175.9473 178.5862 174.1208 169.1254 174.9693 173.9196 180.3317 178.316 180.0436 187.0678 187.2303 181.0827 178.6116 180.1219 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 13 13 13 8 8 8 14 14 14 9 9 9 19 19 19 19 19 22 22 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 17 8 17 17 21 22 17 21 22 15 21 22 15 21 22 15 17 21 15 17 21 27 28 27 28 9 27 9 27 53.3477 -77.5124 -66.8701 162.2698 173.6831 42.8229 -98.3773 141.5624 127.6488 7.5885 8.7178 -102.9184 143.0159 31.3796 -140.171 -33.425 93.5049 -159.7491 -57.8225 167.5647 50.2502 -169.9094 55.4779 -61.8367 157.4332 -68.3981 49.5223 52.5477 -173.2836 -55.3632 -101.4336 8.5917 135.1806 7.48 117.5052 -115.9059 -74.9821 30.8848 33.364 139.2309 17.6763 118.9474 -88.0996 13.1714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 938.6160685875 28 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= 360 RedAO= T EigKep= 1.49D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 51 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00105 0.00225 0.00263 0.00384 0.00479 0.00645 0.00706 0.00823 0.00952 0.01065 0.01080 0.01412 0.01647 0.01850 0.01992 0.02042 0.02186 0.02988 0.03103 0.03435 0.03732 0.03924 0.04295 0.04397 0.04653 0.05242 0.05693 0.05970 0.06123 0.06399 0.06747 0.06979 0.07278 0.07614 0.07707 0.08257 0.08321 0.08776 0.09106 0.09784 0.10209 0.10650 0.11451 0.11910 0.11969 0.12598 0.13661 0.13949 0.14650 0.16326 0.19464 0.22459 0.25678 0.26956 0.36542 0.37886 0.39702 0.41802 0.42900 0.46883 0.47153 0.48482 0.50084 0.50264 0.50714 0.53465 0.53998 0.54550 0.54706 0.54801 0.54899 0.55294 0.55643 0.57415 0.85738 1.58067 4.35827 -2.70016283e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.67092 2.63256 2.66134 2.82367 1.94725 1.93048 2.86046 2.92133 1.82414 1.86168 3.38081 1.82586 1.87866 1.82568 1.86741 3.21020 3.27434 1.85879 3.34123 1.83366 3.22745 1.82395 1.87542 1.82470 1.83517 3.46579 1.84739 1.85170 1.91342 1.91387 1.92796 1.94020 1.89407 1.87403 2.01778 2.03739 1.89824 1.95601 1.88286 1.86050 1.92279 1.83165 1.84703 1.92988 1.83975 1.76892 1.80734 1.89218 1.79537 1.66494 2.08593 1.80899 2.11551 1.89660 1.86385 1.82660 1.90410 1.71869 1.67024 1.71453 1.81838 3.08071 3.14867 3.00189 3.03724 3.03791 2.95947 3.00816 3.00744 3.15286 3.08339 3.14411 3.22881 3.30420 3.07855 3.11927 3.14342 0.84581 -1.42052 -1.25228 2.76458 2.93210 0.66577 -1.75912 2.49135 2.20616 0.17344 0.32921 -1.65391 2.65266 0.66954 -2.77992 -0.85162 1.39149 -2.96339 -1.17680 2.82316 0.73813 3.09231 0.80909 -1.27594 -3.09905 -0.84511 1.35068 1.18745 -2.84179 -0.64600 -1.86076 -0.13919 2.20793 0.02463 1.74619 -2.18987 -1.13840 0.69034 0.72485 2.55359 0.68938 2.37904 -1.19183 0.49783 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00008 -0.00002 0.00001 0.00014 -0.00003 0.00000 0.00001 -0.00004 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00010 0.00000 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00009 -0.00003 0.00001 0.00001 0.00007 0.00000 -0.00002 -0.00009 -0.00001 0.00010 0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00014 0.00005 -0.00025 0.00009 -0.00007 -0.00002 -0.00002 -0.00011 0.00006 -0.00003 -0.00007 -0.00001 0.00011 0.00008 -0.00002 -0.00001 0.00013 -0.00002 0.00005 0.00000 -0.00006 -0.00004 0.00002 -0.00004 -0.00007 0.00005 0.00011 0.00002 0.00005 0.00016 0.00006 0.00018 0.00003 0.00015 0.00008 0.00005 0.00020 0.00017 -0.00032 -0.00024 -0.00044 -0.00036 -0.00005 -0.00001 -0.00009 -0.00005 0.00027 0.00001 0.00021 0.00031 0.00005 0.00026 -0.00002 0.00025 0.00020 -0.00012 0.00015 0.00010 -0.00020 -0.00012 -0.00007 -0.00018 -0.00011 -0.00006 -0.00000 -0.00002 0.00004 0.00001 -0.00020 -0.00025 -0.00017 -0.00022 0.00003 0.00001 0.00001 -0.00009 0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00000 -0.00004 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00006 0.00000 -0.00005 0.00001 -0.00007 -0.00000 0.00002 -0.00001 -0.00000 -0.00011 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00007 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00005 0.00013 0.00001 -0.00006 0.00008 -0.00009 0.00009 0.00001 0.00012 -0.00014 -0.00003 0.00002 0.00010 0.00001 0.00003 0.00001 -0.00001 0.00009 0.00008 0.00002 -0.00011 0.00001 -0.00004 -0.00003 -0.00007 0.00014 0.00001 -0.00005 -0.00008 -0.00000 0.00002 0.00022 -0.00007 -0.00009 0.00004 -0.00007 0.00005 -0.00009 0.00003 -0.00010 -0.00008 -0.00004 -0.00002 0.00006 0.00004 0.00005 0.00003 -0.00009 0.00004 -0.00003 0.00011 -0.00004 -0.00018 -0.00021 -0.00005 -0.00020 -0.00022 0.00011 0.00024 0.00014 0.00004 0.00017 0.00008 0.00001 -0.00011 -0.00003 0.00004 -0.00007 0.00000 0.00006 0.00005 0.00015 0.00014 0.00004 0.00007 -0.00000 0.00003 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00009 -0.00003 -0.00001 0.00001 -0.00009 0.00001 -0.00001 -0.00000 -0.00003 0.00002 0.00015 0.00000 -0.00009 0.00001 -0.00007 -0.00000 0.00002 -0.00000 -0.00000 -0.00019 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00006 -0.00003 -0.00000 -0.00010 -0.00004 -0.00006 -0.00001 0.00007 0.00000 -0.00000 -0.00011 -0.00001 0.00010 0.00006 0.00012 0.00000 -0.00006 0.00012 0.00006 0.00015 -0.00023 0.00021 -0.00021 -0.00005 -0.00000 -0.00001 0.00008 0.00000 -0.00006 -0.00003 0.00020 0.00016 -0.00000 -0.00012 0.00014 -0.00006 0.00002 -0.00007 0.00007 -0.00003 -0.00003 -0.00012 -0.00007 0.00007 0.00033 -0.00005 -0.00004 0.00020 -0.00001 0.00023 -0.00006 0.00019 -0.00002 -0.00003 0.00016 0.00015 -0.00026 -0.00020 -0.00039 -0.00033 -0.00014 0.00003 -0.00012 0.00006 0.00023 -0.00017 0.00000 0.00026 -0.00014 0.00003 0.00009 0.00049 0.00035 -0.00008 0.00032 0.00018 -0.00019 -0.00023 -0.00010 -0.00014 -0.00018 -0.00005 0.00006 0.00003 0.00019 0.00015 -0.00015 -0.00017 -0.00017 -0.00019 2.67095 2.63255 2.66131 2.82366 1.94724 1.93050 2.86056 2.92131 1.82413 1.86169 3.38073 1.82586 1.87865 1.82568 1.86739 3.21023 3.27449 1.85879 3.34115 1.83368 3.22738 1.82395 1.87544 1.82470 1.83517 3.46560 1.84738 1.85171 1.91341 1.91386 1.92795 1.94026 1.89404 1.87403 2.01768 2.03735 1.89818 1.95601 1.88293 1.86051 1.92279 1.83154 1.84702 1.92998 1.83981 1.76904 1.80734 1.89212 1.79550 1.66500 2.08608 1.80876 2.11572 1.89639 1.86380 1.82660 1.90409 1.71877 1.67024 1.71447 1.81835 3.08092 3.14882 3.00188 3.03711 3.03805 2.95941 3.00818 3.00737 3.15293 3.08336 3.14408 3.22870 3.30413 3.07862 3.11960 3.14337 0.84577 -1.42032 -1.25229 2.76481 2.93204 0.66596 -1.75914 2.49132 2.20631 0.17359 0.32895 -1.65411 2.65227 0.66920 -2.78006 -0.85158 1.39137 -2.96334 -1.17657 2.82298 0.73814 3.09257 0.80894 -1.27590 -3.09896 -0.84462 1.35103 1.18737 -2.84147 -0.64583 -1.86095 -0.13942 2.20783 0.02449 1.74601 -2.18992 -1.13834 0.69036 0.72504 2.55374 0.68922 2.37887 -1.19201 0.49764 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.000908 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.336199e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 14 15 16 17 18 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 18 26 11 14 13 15 16 20 17 20 19 22 21 22 24 25 28 27 28 1.4134 1.3931 1.4083 1.4942 1.0304 1.0216 1.5137 1.5459 0.9653 0.9852 1.789 0.9662 0.9941 0.9661 0.9882 1.6988 1.7327 0.9836 1.7681 0.9703 1.7079 0.9652 0.9924 0.9656 0.9711 1.834 0.9776 0.9799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 14 9 9 19 15 15 15 17 17 21 24 24 25 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 14 17 17 19 22 22 17 21 22 21 22 22 25 28 28 27 28 28 109.6307 109.6565 110.4641 111.1654 108.522 107.3743 115.6105 116.734 108.7611 112.0712 107.8801 106.599 110.1678 104.946 105.8272 110.5741 105.41 101.3514 103.5531 108.4139 102.8673 95.394 119.5149 103.6475 121.21 108.6672 106.7907 104.6564 109.0969 98.4737 95.6976 98.2354 104.1854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 18 10 12 16 18 23 5 5 18 10 12 16 18 6 7 9 14 15 17 22 28 6 7 9 14 15 17 22 12 10 26 16 20 20 20 26 12 10 26 16 20 20 20 8 9 1 6 2 4 1 1 8 9 1 6 2 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.5118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4053 171.9955 174.0209 174.0595 169.565 172.3548 172.3137 180.6454 176.665 180.1444 184.9975 189.3169 176.3881 178.721 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 13 13 13 8 8 8 14 14 14 9 9 9 19 19 19 19 19 22 22 24 24 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 17 8 17 17 21 22 17 21 22 15 21 22 15 21 22 15 17 21 15 17 21 27 28 27 28 9 27 9 48.4615 -81.3897 -71.7502 158.3986 167.9971 38.146 -100.7901 142.744 126.4034 9.9376 18.8625 -94.7621 151.9862 38.3616 -159.2775 -48.794 79.7265 -169.7899 -67.4257 161.7551 42.2919 177.1764 46.3572 -73.1059 -177.5623 -48.421 77.3884 68.036 -162.8226 -37.0133 -106.6138 -7.9751 126.5051 1.4109 100.0496 -125.4702 -65.2254 39.5533 41.531 146.3097 39.4983 136.3091 -68.287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0294728253 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.711,-1.9058,.2257;.4888,-1.5397,-1.1034;.4198,-3.2493,.3985;2.0289,-1.6344,.583;-.1761,-1.1229,1.1523;-1.1976,-1.1452,.9412;.0958,-.1548,1.3555;-1.3409,3.632,1.1638;-.0035,1.6737,-1.6437;.4553,1.2843,1.6527;.9248,1.3908,2.4874;-2.6279,-1.1153,.6574;-2.8007,-1.755,-.0428;-.3518,1.869,1.7056;-2.7791,-.2269,.2452;-1.6769,2.8405,1.5977;-2.1737,2.368,.8943;-.7764,1.2378,-2.0799;-.5504,.302,-2.0721;-2.7865,1.3351,-.372;-3.5878,1.6061,-.8325;-2.0578,1.3301,-1.0522;3.2521,.4053,-1.5086;2.8182,-.0174,-2.2569;3.099,-.2063,-.7801;1.3574,2.3243,-.8309;1.1367,2.0558,.0771;2.0613,1.6986,-1.0959; 0.000000 1.396336 0.000000 1.385483 2.276645 0.000000 1.392230 2.285732 2.287156 0.000000 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-1612.3108 -546.8157 0.9788 121.3540 -37.2774 68.5948 -5.2949 70.0299 -590.8870 -399.5106 -279.7971 55.7059 -12.3965 37.9590 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6422,-1.8357,.1398;.2608,-1.5135,-1.1824;.4319,-3.1935,.3699;1.9923,-1.4891,.3412;-.1699,-1.0564,1.1225;-1.1881,-1.0634,.9639;.1274,-.0963,1.3056;-1.7823,3.5882,1.6049;.1266,1.5794,-1.6763;.4959,1.3748,1.6051;.9885,1.4648,2.4314;-2.6862,-.9853,.7617;-2.9819,-1.7005,.1833;-.3501,1.8837,1.7219;-2.8316,-.1503,.2537;-1.8727,2.6368,1.7409;-2.2703,2.2907,.9105;-.6069,1.0515,-2.0683;-.3749,.1368,-1.8421;-2.7883,1.3972,-.5246;-3.5454,1.6874,-1.0482;-2.0196,1.3243,-1.1481;3.3309,.2823,-1.438;3.1801,-.0197,-2.3426;2.9101,-.3923,-.8804;1.5115,2.3335,-.8313;1.2338,2.067,.0673;2.1982,1.6782,-1.0747; 0.000000 1.413388 0.000000 1.393092 2.293765 0.000000 1.408321 2.306549 2.311021 0.000000 1.494222 2.388955 2.344338 2.339409 0.000000 2.150718 2.628368 2.741219 3.268571 1.030441 0.000000 2.156303 2.866438 3.249719 2.519426 1.021567 1.668092 0.000000 6.119125 6.162003 7.240095 6.451570 4.940067 4.733012 4.160804 0.000000 3.902229 3.134970 5.201999 4.119039 3.855972 3.960250 3.420524 4.294788 0.000000 3.532171 4.020935 4.732814 3.469663 2.566508 3.031818 1.545903 3.176311 3.308407 0.000000 4.032946 4.739134 5.124370 3.755234 3.067782 3.644540 2.108524 3.587352 4.198696 0.966203 0.000000 3.491152 3.569719 3.840781 4.724236 2.542958 1.513692 3.000404 4.737627 4.520353 4.050575 4.721642 0.000000 3.626947 3.523525 3.730684 4.981201 3.033842 2.057429 3.674337 5.606215 4.886600 4.855301 5.553066 0.966110 0.000000 4.161968 4.511023 5.311994 4.332295 3.005935 3.156283 2.078906 2.229376 3.444984 0.994145 1.571837 3.822345 4.705273 0.000000 3.862819 3.672018 4.463750 5.006986 2.942827 2.009816 3.140883 4.111273 3.932936 3.901813 4.684380 0.988193 1.559058 3.528472 0.000000 5.375146 5.506601 6.417426 5.824111 4.113573 3.842424 3.414697 0.965293 4.097892 2.687242 3.168093 3.839345 4.740072 1.698767 3.301342 0.000000 5.109197 5.025735 6.137585 5.725374 3.957154 3.524760 3.406311 1.550457 3.597550 2.995480 3.689827 3.305649 4.118760 2.123937 2.589295 0.983627 0.000000 3.843457 2.848981 5.004363 4.360721 3.849052 3.742290 3.638710 4.616156 0.985159 3.848975 4.792039 4.059653 4.275927 3.889046 3.432977 4.315764 3.629816 0.000000 2.975501 1.887552 4.078591 3.607488 3.202270 3.158375 3.196067 5.076825 1.536268 3.764831 4.678148 3.657976 3.778143 3.969191 3.241948 4.618570 3.975921 0.970332 0.000000 4.760440 4.266318 5.678375 5.651021 3.948259 3.291039 3.752583 3.216751 3.139493 3.914341 4.796537 2.709504 3.183382 3.350894 1.732706 2.740023 1.768105 2.694611 3.024657 0.000000 5.600028 4.975002 6.453914 6.533487 4.861500 4.143997 4.712969 3.709536 3.726925 4.844565 5.719574 3.340317 3.648533 4.233464 2.362559 3.388018 2.413793 3.174848 3.617512 0.965194 0.000000 4.327765 3.640609 5.359478 5.121313 3.774136 3.294361 3.556461 3.572184 2.224951 3.729616 4.677700 3.070142 3.442028 3.367059 2.190584 3.176576 2.287879 1.707895 2.143958 0.992432 1.571605 0.000000 3.768862 3.565953 4.873785 2.845152 4.539133 5.291590 4.234720 6.806807 3.465095 4.300116 4.675158 6.530738 6.812619 5.108768 6.405122 6.536564 6.397037 4.061489 3.730666 6.286660 7.029236 5.458735 0.000000 3.987632 3.478525 4.998342 3.282175 4.929953 5.577037 4.757565 7.295560 3.510712 4.973339 5.458771 6.706899 6.868490 5.710190 6.549736 7.018793 6.754802 3.945185 3.593536 6.398038 7.058508 5.501849 0.965591 0.000000 2.875302 2.892631 3.943515 1.880784 3.733474 4.543838 3.550949 6.636193 3.502708 3.889532 4.255461 5.862255 6.128501 4.751954 5.857629 6.238728 6.102592 3.983121 3.463581 5.983358 6.784315 5.226868 0.971129 1.532965 0.000000 4.368235 4.060459 5.758169 4.027154 4.258638 4.695723 3.519438 4.284680 1.789050 2.808294 3.416650 5.583301 6.123212 3.191754 5.119516 4.261624 4.163871 2.768010 3.066918 4.411304 5.102683 3.686187 2.808151 3.256679 3.064064 0.000000 3.947939 3.915136 5.329826 3.646311 3.583155 4.058142 2.727147 3.711470 2.122183 1.840718 2.451881 5.016449 5.655009 2.297882 4.634462 3.574361 3.611028 2.996738 3.155824 4.120237 4.922328 3.551526 3.138274 3.734985 3.123459 0.977596 0.000000 4.030362 3.735270 5.379612 3.475442 4.232435 4.810308 3.619804 5.164527 2.159415 3.189200 3.715054 5.858646 6.311226 3.789114 5.514243 5.041705 4.927802 3.041191 3.096084 5.024618 5.743672 4.233254 1.834018 2.335542 2.198093 0.979877 1.544459 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5886,-1.2063,.172;1.3716,-.8073,-1.1664;2.1727,-2.4709,.1944;2.4023,-.2588,.8228;.2939,-1.2682,.9152;-.4675,-1.7763,.442;-.0734,-.3846,1.2728;-3.7917,1.4826,1.2968;-.4457,1.738,-1.3836;-.7085,.9181,1.8108;-.5444,1.0388,2.7553;-1.646,-2.4609,-.2165;-1.3401,-3.044,-.9235;-1.6939,.8454,1.7008;-2.1456,-1.7347,-.6633;-3.3327,.6335,1.3068;-3.2712,.3584,.3644;-.6308,1.0233,-2.0359;.0409,.3525,-1.835;-2.8594,-.2643,-1.2383;-3.5157,-.299,-1.9452;-2.0865,.2494,-1.5898;2.7774,2.3434,-.2647;3.0216,2.2549,-1.1947;2.7289,1.431,.0645;.0245,2.8647,-.0759;-.2209,2.2685,.6589;.9968,2.7673,-.1496; 0.6156689 0.4687371 0.3636998 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -3.12927935e+00 -2.12818298e-01 -4.50612671e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.004200432 0.005026136 0.004652073 -0.002954852 0.004455020 -0.008064073 -0.002866911 -0.009898041 0.001226042 0.009719508 0.003840231 0.001581147 -0.000919350 0.000668983 0.000621112 0.004312991 -0.000408306 0.000222378 0.000051989 -0.002906172 -0.001386687 0.000708400 0.003193039 -0.000366689 0.000887658 0.000622539 0.000254637 0.000513860 0.001820256 -0.001480502 0.001510490 -0.000047237 0.001977880 -0.002203715 -0.000353536 0.001241915 -0.000940777 -0.002210902 -0.001391088 0.000568099 -0.000449393 0.000305274 -0.000475984 0.001128561 -0.000182954 -0.000835852 0.000242558 0.002253493 -0.001383369 -0.001666844 -0.001790192 -0.000955124 0.001780714 -0.001984189 0.001534980 -0.004970535 0.000094898 -0.000144086 0.000410133 0.000980373 -0.002119847 0.000684572 -0.000954009 -0.000297491 0.000255799 0.000078613 0.001703447 0.003162563 -0.000547802 -0.001024808 -0.001579819 -0.003467309 -0.001028382 -0.003743173 0.004389377 -0.000238871 0.003116408 -0.001443117 -0.000781973 -0.001231043 0.003835637 0.001860402 -0.000942514 -0.000656237 0.009898041 0.002675815 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558866634293 -936.558866882778 -0.000000248485 -936.558866883824 -0.000000001046 -936.558866885147 -0.000000001322 -936.558866885245 -0.000000000099 -936.558866885 5 9.335180638923e+02 -4.100935143662e+03 1.290290116512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT36315.800S Fri May 5 11:06:03 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.999274 -0.426692 -0.426679 -0.449260 -0.925051 0.588810 0.558552 0.314954 0.409568 -0.784381 0.345041 -0.770100 0.330872 0.468064 0.465954 -0.726404 0.422897 -0.688121 0.301550 -0.774097 0.345479 0.420390 -0.608070 0.300261 0.316395 -0.805534 0.370266 0.426065 -0.00000 -24.65859 -24.65530 -24.64991 -19.16799 -19.14168 -19.13819 -19.13281 -19.13119 -19.12807 -19.11984 -19.11335 -6.87466 -1.21263 -1.17029 -1.16569 -1.06853 -1.03223 -1.03087 -1.02104 -1.01741 -1.01256 -1.00455 -0.99442 -0.60045 -0.58677 -0.55432 -0.54807 -0.54581 -0.54074 -0.53801 -0.53417 -0.52482 -0.52109 -0.51175 -0.50357 -0.44812 -0.43771 -0.43201 -0.42913 -0.42279 -0.41143 -0.40788 -0.40397 -0.39762 -0.39523 -0.38959 -0.38284 -0.37886 -0.36815 -0.34236 -0.33798 -0.33172 -0.32794 -0.32747 -0.32242 -0.31417 -0.00529 0.01938 0.02347 0.03020 0.05385 0.06568 0.07481 0.08154 0.09587 0.10360 0.11509 0.12518 0.12878 0.13354 0.13586 0.14459 0.14655 0.15710 0.16298 0.16688 0.17127 0.18331 0.18934 0.19128 0.19484 0.19573 0.19874 0.20706 0.22220 0.22300 0.23476 0.23697 0.23949 0.24688 0.24982 0.25544 0.25681 0.26520 0.26746 0.27545 0.27689 0.28361 0.28774 0.29136 0.29199 0.29737 0.30010 0.30317 0.31549 0.31644 0.32801 0.33247 0.34967 0.35574 0.36281 0.37364 0.38799 0.39698 0.40519 0.41728 0.43514 0.44752 0.46957 0.48507 0.48526 0.49557 0.50279 0.51661 0.51953 0.52691 0.54068 0.55346 0.55891 0.56713 0.57519 0.58799 0.59775 0.60147 0.60903 0.61552 0.63279 0.64271 0.66183 0.67216 0.68364 0.68804 0.71349 0.77599 0.91563 0.94044 0.95260 0.97390 0.97948 0.99178 0.99706 1.00443 1.01444 1.02648 1.04098 1.04598 1.05082 1.06032 1.06406 1.08104 1.09016 1.10172 1.10704 1.11155 1.11734 1.12111 1.12280 1.13712 1.17097 1.19351 1.23574 1.24487 1.26023 1.26710 1.27197 1.28090 1.29194 1.31187 1.31514 1.33429 1.33885 1.34827 1.35498 1.35936 1.36294 1.37599 1.38146 1.39106 1.40072 1.40563 1.41207 1.42859 1.43245 1.43641 1.45404 1.46364 1.46892 1.48405 1.50040 1.50746 1.52010 1.53552 1.54789 1.57073 1.59648 1.61053 1.61569 1.63163 1.64360 1.65242 1.66939 1.69435 1.69994 1.71654 1.74073 1.77088 1.78329 1.80023 1.81309 1.86437 1.89635 1.95158 1.99585 2.00203 2.01699 2.03087 2.04641 2.04826 2.06640 2.10538 2.20952 2.23361 2.26441 2.27845 2.29966 2.30694 2.31665 2.32864 2.36684 2.38823 2.40077 2.42905 2.44861 2.47528 2.58162 2.59490 2.60630 2.63015 2.65747 2.68811 2.71087 2.71441 2.74048 2.75349 2.76740 2.80044 2.81840 2.82568 2.85314 2.90256 3.07251 3.08345 3.08730 3.09838 3.10373 3.13386 3.13880 3.14520 3.14940 3.15152 3.16438 3.17451 3.17966 3.19242 3.21013 3.27089 3.29118 3.30658 3.31234 3.31843 3.32543 3.34220 3.37605 3.46689 3.63417 3.67237 3.68478 3.70523 3.72502 3.74457 3.76965 3.77338 3.78541 3.79157 3.80754 3.81678 3.82870 3.83266 3.87065 3.88263 3.90016 3.90437 3.92630 3.93890 3.94233 3.95026 3.95747 3.96041 3.96691 4.08318 4.23438 4.25122 4.38482 4.64185 4.64687 4.98845 5.00183 5.01131 5.03011 5.04127 5.05015 5.05870 5.11377 5.36431 5.37144 5.40296 5.40769 5.45306 5.47096 5.48294 5.55270 5.63294 5.64020 5.67013 5.67224 5.67531 5.71933 5.73787 5.77329 6.30738 6.32835 6.34014 6.39681 6.42853 6.43624 6.47841 6.61807 6.64830 14.54675 49.88216 49.88542 49.89512 49.91413 49.91735 49.93934 49.95724 49.96746 66.82267 66.83152 66.84463 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.995560 -0.421393 -0.409095 -0.437040 -0.897512 0.584699 0.559938 0.325713 0.386788 -0.762338 0.341780 -0.752424 0.330581 0.461836 0.440319 -0.742378 0.416338 -0.682591 0.297673 -0.753472 0.350296 0.396561 -0.663303 0.310354 0.332046 -0.812625 0.385045 0.418643 -0.00000 -3.24756736e+00 3.32057008e-02 -2.15410343e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2545 0.0844 -0.5475 8.2731 -72.4337 -92.7418 -67.0003 1.5530 1.4869 11.6691 4.9582 -15.3499 10.3916 1.5530 1.4869 11.6691 -79.3629 -56.1564 31.5317 -39.0190 40.1844 -57.2546 -11.0128 5.0032 -15.0032 -34.2463 -1657.1349 -1510.7518 -555.3245 -113.0684 65.5483 -7.2026 62.5014 16.9137 74.5797 -563.6850 -337.0177 -286.6395 24.9541 -30.9791 20.7915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5588669 5.906E-9 9.977E-6 4.2418291,-5.9484717,1.7066426,-3.4731291,7.3447225,9.2428043 C01 [X(B1F3H16O8)] -2.5959605 1.9104121 0.4533353 -0.000014859 0.000014170 0.000039219 -0.000004400 0.000005125 -0.000007320 0.000001565 -0.000003306 0.000007072 0.000014428 0.000007181 0.000007898 0.000026443 -0.000027142 -0.000020878 0.000001908 0.000014532 -0.000003069 -0.000003263 0.000000060 -0.000000966 -0.000002156 -0.000003425 0.000001619 -0.000000272 -0.000001424 -0.000002107 -0.000012755 0.000008716 0.000000222 0.000002512 0.000003010 0.000004259 0.000001335 0.000004561 -0.000002741 0.000001704 -0.000000777 0.000004415 0.000009039 0.000001965 -0.000001862 0.000005954 -0.000020441 0.000009663 -0.000002728 0.000009388 -0.000014868 -0.000002610 -0.000005343 -0.000005838 -0.000005386 0.000000768 -0.000002481 0.000003230 -0.000014506 -0.000000821 -0.000029941 -0.000003639 0.000014586 0.000004104 -0.000009658 -0.000008856 0.000018294 0.000008995 -0.000003583 -0.000001360 -0.000000893 -0.000002264 0.000002512 0.000003517 0.000001994 -0.000007152 0.000005476 0.000001957 -0.000009580 0.000008641 -0.000006434 -0.000000525 0.000000366 -0.000000768 0.000003958 -0.000005914 -0.000008049 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6422,-1.8357,.1398;.2608,-1.5135,-1.1824;.4319,-3.1935,.3699;1.9923,-1.4891,.3412;-.1699,-1.0564,1.1225;-1.1881,-1.0634,.9639;.1274,-.0963,1.3056;-1.7823,3.5882,1.6049;.1266,1.5794,-1.6763;.4959,1.3748,1.6051;.9885,1.4648,2.4314;-2.6862,-.9853,.7617;-2.9819,-1.7004,.1833;-.3501,1.8837,1.7219;-2.8316,-.1503,.2537;-1.8727,2.6368,1.7409;-2.2703,2.2907,.9105;-.6069,1.0515,-2.0683;-.3749,.1368,-1.8421;-2.7883,1.3972,-.5246;-3.5454,1.6874,-1.0482;-2.0196,1.3243,-1.1481;3.3309,.2823,-1.438;3.1801,-.0197,-2.3426;2.9101,-.3923,-.8804;1.5115,2.3335,-.8313;1.2338,2.067,.0673;2.1982,1.6782,-1.0747; Gaussian 16 GINC-CIBELES2-251 LAMSABHI Optimization 8h2O-BF3/ CONF197 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6422,-1.8357,.1398;.2608,-1.5135,-1.1824;.4319,-3.1935,.3699;1.9923,-1.4891,.3412;-.1699,-1.0564,1.1225;-1.1881,-1.0634,.9639;.1274,-.0963,1.3056;-1.7823,3.5882,1.6049;.1266,1.5794,-1.6763;.4959,1.3748,1.6051;.9885,1.4648,2.4314;-2.6862,-.9853,.7617;-2.9819,-1.7005,.1833;-.3501,1.8837,1.7219;-2.8316,-.1503,.2537;-1.8727,2.6368,1.7409;-2.2703,2.2907,.9105;-.6069,1.0515,-2.0683;-.3749,.1368,-1.8421;-2.7883,1.3972,-.5246;-3.5454,1.6874,-1.0482;-2.0196,1.3243,-1.1481;3.3309,.2823,-1.438;3.1801,-.0197,-2.3426;2.9101,-.3923,-.8804;1.5115,2.3335,-.8313;1.2338,2.067,.0673;2.1982,1.6782,-1.0747; Optimization 8h2O-BF3/ CONF197 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF197/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 14 15 16 17 18 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 18 26 11 14 13 15 16 20 17 20 19 22 21 22 24 25 28 27 28 1.4134 1.3931 1.4083 1.4942 1.0304 1.0216 1.5137 1.5459 0.9653 0.9852 1.789 0.9662 0.9941 0.9661 0.9882 1.6988 1.7327 0.9836 1.7681 0.9703 1.7079 0.9652 0.9924 0.9656 0.9711 1.834 0.9776 0.9799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 14 9 9 19 15 15 15 17 17 21 24 24 25 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 14 17 17 19 22 22 17 21 22 21 22 22 25 28 28 27 28 28 109.6307 109.6565 110.4641 111.1654 108.522 107.3743 115.6105 116.734 108.7611 112.0712 107.8801 106.599 110.1678 104.946 105.8272 110.5741 105.41 101.3514 103.5531 108.4139 102.8673 95.394 119.5149 103.6475 121.21 108.6672 106.7907 104.6564 109.0969 98.4737 95.6976 98.2354 104.1854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 18 10 12 16 18 23 5 5 18 10 12 16 18 23 6 7 9 14 15 17 22 28 6 7 9 14 15 17 22 28 12 10 26 16 20 20 20 26 12 10 26 16 20 20 20 26 8 9 1 6 2 4 1 1 8 9 1 6 2 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 176.5118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4053 171.9955 174.0209 174.0595 169.565 172.3548 172.3137 180.6454 176.665 180.1444 184.9975 189.3169 176.3881 178.721 180.1048 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 13 13 13 8 8 8 14 14 14 9 9 9 19 19 19 19 19 22 22 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 17 8 17 17 21 22 17 21 22 15 21 22 15 21 22 15 17 21 15 17 21 27 28 27 28 9 27 9 27 48.4615 -81.3897 -71.7502 158.3986 167.9971 38.146 -100.7901 142.744 126.4034 9.9376 18.8625 -94.7621 151.9862 38.3616 -159.2775 -48.794 79.7265 -169.7899 -67.4257 161.7551 42.2919 177.1764 46.3572 -73.1059 -177.5623 -48.421 77.3884 68.036 -162.8226 -37.0133 -106.6138 -7.9751 126.5051 1.4109 100.0496 -125.4702 -65.2254 39.5533 41.531 146.3097 39.4983 136.3091 -68.287 28.5237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00063 0.00079 0.00165 0.00216 0.00283 0.00291 0.00426 0.00534 0.00542 0.00660 0.00715 0.00781 0.00824 0.00891 0.00990 0.01067 0.01159 0.01228 0.01235 0.01297 0.01405 0.01509 0.01568 0.01694 0.01730 0.01906 0.01958 0.02137 0.02154 0.02201 0.02233 0.02360 0.02543 0.02689 0.03012 0.03378 0.03657 0.04371 0.05199 0.05508 0.06052 0.06448 0.06604 0.06636 0.07094 0.07748 0.08656 0.09232 0.10214 0.11843 0.14289 0.16845 0.18893 0.20922 0.26319 0.28411 0.29476 0.34439 0.35285 0.38249 0.39810 0.42179 0.43258 0.44846 0.45087 0.45482 0.47570 0.48446 0.49560 0.49967 0.52385 0.52391 0.52572 0.52643 0.52743 0.86099 2.83305 Angle between quadratic step and forces= 79.80 degrees. 1 2 3 0.00093367 0.00000123 0.00000000 0.00000045 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.67092 2.63256 2.66134 2.82367 1.94725 1.93048 2.86046 2.92133 1.82414 1.86168 3.38081 1.82586 1.87866 1.82568 1.86741 3.21020 3.27434 1.85879 3.34123 1.83366 3.22745 1.82395 1.87542 1.82470 1.83517 3.46579 1.84739 1.85170 1.91342 1.91387 1.92796 1.94020 1.89407 1.87403 2.01778 2.03739 1.89824 1.95601 1.88286 1.86050 1.92279 1.83165 1.84703 1.92988 1.83975 1.76892 1.80734 1.89218 1.79537 1.66494 2.08593 1.80899 2.11551 1.89660 1.86385 1.82660 1.90410 1.71869 1.67024 1.71453 1.81838 3.08071 3.14867 3.00189 3.03724 3.03791 2.95947 3.00816 3.00744 3.15286 3.08339 3.14411 3.22881 3.30420 3.07855 3.11927 3.14342 0.84581 -1.42052 -1.25228 2.76458 2.93210 0.66577 -1.75912 2.49135 2.20616 0.17344 0.32921 -1.65391 2.65266 0.66954 -2.77992 -0.85162 1.39149 -2.96339 -1.17680 2.82316 0.73813 3.09231 0.80909 -1.27594 -3.09905 -0.84511 1.35068 1.18745 -2.84179 -0.64600 -1.86076 -0.13919 2.20793 0.02463 1.74619 -2.18987 -1.13840 0.69034 0.72485 2.55359 0.68938 2.37904 -1.19183 0.49783 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00002 0.00006 -0.00023 0.00006 0.00000 -0.00026 0.00002 -0.00001 0.00001 -0.00017 0.00001 -0.00003 -0.00000 -0.00005 0.00014 0.00022 0.00000 -0.00008 0.00002 -0.00017 -0.00000 0.00006 -0.00001 0.00001 -0.00029 -0.00001 0.00003 -0.00003 -0.00004 -0.00003 -0.00000 0.00006 0.00005 -0.00003 0.00003 -0.00003 -0.00013 0.00040 0.00003 -0.00005 0.00005 -0.00003 -0.00031 0.00008 0.00050 0.00003 0.00005 0.00038 0.00124 -0.00009 -0.00064 0.00069 -0.00131 -0.00015 0.00005 0.00018 -0.00014 0.00011 -0.00009 -0.00003 0.00039 0.00010 0.00011 0.00027 -0.00005 -0.00020 0.00013 -0.00025 0.00021 0.00016 0.00007 0.00014 -0.00009 -0.00002 0.00071 -0.00031 -0.00024 -0.00018 -0.00022 -0.00017 -0.00027 -0.00022 -0.00021 -0.00041 -0.00023 -0.00044 -0.00073 -0.00074 -0.00059 -0.00060 0.00135 0.00155 0.00116 0.00136 0.00111 -0.00089 -0.00003 0.00118 -0.00082 0.00004 -0.00190 -0.00045 -0.00145 -0.00172 -0.00027 -0.00127 -0.00032 0.00059 0.00045 -0.00007 0.00084 0.00070 0.00005 0.00003 0.00051 0.00049 0.00043 0.00051 0.00041 0.00049 0.00010 0.00002 0.00006 -0.00023 0.00006 0.00000 -0.00026 0.00002 -0.00001 0.00001 -0.00017 0.00001 -0.00003 -0.00000 -0.00005 0.00014 0.00022 0.00000 -0.00008 0.00002 -0.00017 -0.00000 0.00006 -0.00001 0.00001 -0.00029 -0.00001 0.00003 -0.00003 -0.00004 -0.00003 -0.00000 0.00006 0.00005 -0.00003 0.00003 -0.00004 -0.00013 0.00040 0.00003 -0.00005 0.00005 -0.00003 -0.00031 0.00008 0.00050 0.00003 0.00005 0.00038 0.00124 -0.00009 -0.00064 0.00069 -0.00131 -0.00015 0.00005 0.00018 -0.00014 0.00011 -0.00009 -0.00003 0.00039 0.00010 0.00011 0.00027 -0.00005 -0.00020 0.00013 -0.00025 0.00021 0.00016 0.00007 0.00014 -0.00009 -0.00002 0.00071 -0.00031 -0.00024 -0.00018 -0.00022 -0.00017 -0.00027 -0.00022 -0.00021 -0.00041 -0.00023 -0.00044 -0.00073 -0.00074 -0.00059 -0.00060 0.00135 0.00155 0.00116 0.00136 0.00111 -0.00089 -0.00003 0.00118 -0.00082 0.00004 -0.00190 -0.00045 -0.00145 -0.00172 -0.00027 -0.00127 -0.00032 0.00059 0.00045 -0.00007 0.00084 0.00070 0.00005 0.00003 0.00051 0.00049 0.00043 0.00051 0.00041 0.00049 2.67101 2.63258 2.66140 2.82344 1.94731 1.93049 2.86020 2.92136 1.82413 1.86169 3.38064 1.82587 1.87863 1.82568 1.86737 3.21034 3.27456 1.85879 3.34115 1.83368 3.22729 1.82395 1.87549 1.82469 1.83517 3.46551 1.84738 1.85173 1.91339 1.91383 1.92793 1.94020 1.89412 1.87408 2.01775 2.03743 1.89820 1.95588 1.88326 1.86053 1.92274 1.83171 1.84700 1.92957 1.83983 1.76942 1.80737 1.89223 1.79575 1.66618 2.08583 1.80835 2.11621 1.89529 1.86370 1.82665 1.90428 1.71855 1.67035 1.71444 1.81835 3.08110 3.14876 3.00200 3.03751 3.03787 2.95927 3.00829 3.00720 3.15307 3.08354 3.14419 3.22896 3.30411 3.07853 3.11998 3.14311 0.84558 -1.42070 -1.25249 2.76441 2.93183 0.66555 -1.75933 2.49094 2.20592 0.17300 0.32848 -1.65465 2.65207 0.66894 -2.77857 -0.85007 1.39265 -2.96203 -1.17569 2.82226 0.73811 3.09349 0.80826 -1.27590 -3.10095 -0.84555 1.34923 1.18573 -2.84206 -0.64727 -1.86108 -0.13860 2.20838 0.02455 1.74704 -2.18917 -1.13835 0.69036 0.72537 2.55408 0.68981 2.37955 -1.19142 0.49832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.003872 0.000934 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.108211e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 940.5854469954 28 28 28 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) -0.0295421454 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.413388 0.000000 1.393092 2.293765 0.000000 1.408321 2.306549 2.311021 0.000000 1.494222 2.388955 2.344338 2.339409 0.000000 2.150718 2.628368 2.741219 3.268571 1.030441 0.000000 2.156303 2.866438 3.249719 2.519426 1.021567 1.668092 0.000000 6.119125 6.162003 7.240095 6.451570 4.940067 4.733012 4.160804 0.000000 3.902229 3.134970 5.201999 4.119039 3.855972 3.960250 3.420524 4.294788 0.000000 3.532171 4.020935 4.732814 3.469663 2.566508 3.031818 1.545903 3.176311 3.308407 0.000000 4.032946 4.739134 5.124370 3.755234 3.067782 3.644540 2.108524 3.587352 4.198696 0.966203 0.000000 3.491152 3.569719 3.840781 4.724236 2.542958 1.513692 3.000404 4.737627 4.520353 4.050575 4.721642 0.000000 3.626947 3.523525 3.730684 4.981201 3.033842 2.057429 3.674337 5.606215 4.886600 4.855301 5.553066 0.966110 0.000000 4.161968 4.511023 5.311994 4.332295 3.005935 3.156283 2.078906 2.229376 3.444984 0.994145 1.571837 3.822345 4.705273 0.000000 3.862819 3.672018 4.463750 5.006986 2.942827 2.009816 3.140883 4.111273 3.932936 3.901813 4.684380 0.988193 1.559058 3.528472 0.000000 5.375146 5.506601 6.417426 5.824111 4.113573 3.842424 3.414697 0.965293 4.097892 2.687242 3.168093 3.839345 4.740072 1.698767 3.301342 0.000000 5.109197 5.025735 6.137585 5.725374 3.957154 3.524760 3.406311 1.550457 3.597550 2.995480 3.689827 3.305649 4.118760 2.123937 2.589295 0.983627 0.000000 3.843457 2.848981 5.004363 4.360721 3.849052 3.742290 3.638710 4.616156 0.985159 3.848975 4.792039 4.059653 4.275927 3.889046 3.432977 4.315764 3.629816 0.000000 2.975501 1.887552 4.078591 3.607488 3.202270 3.158375 3.196067 5.076825 1.536268 3.764831 4.678148 3.657976 3.778143 3.969191 3.241948 4.618570 3.975921 0.970332 0.000000 4.760440 4.266318 5.678375 5.651021 3.948259 3.291039 3.752583 3.216751 3.139493 3.914341 4.796537 2.709504 3.183382 3.350894 1.732706 2.740023 1.768105 2.694611 3.024657 0.000000 5.600028 4.975002 6.453914 6.533487 4.861500 4.143997 4.712969 3.709536 3.726925 4.844565 5.719574 3.340317 3.648533 4.233464 2.362559 3.388018 2.413793 3.174848 3.617512 0.965194 0.000000 4.327765 3.640609 5.359478 5.121313 3.774136 3.294361 3.556461 3.572184 2.224951 3.729616 4.677700 3.070142 3.442028 3.367059 2.190584 3.176576 2.287879 1.707895 2.143958 0.992432 1.571605 0.000000 3.768862 3.565953 4.873785 2.845152 4.539133 5.291590 4.234720 6.806807 3.465095 4.300116 4.675158 6.530738 6.812619 5.108768 6.405122 6.536564 6.397037 4.061489 3.730666 6.286660 7.029236 5.458735 0.000000 3.987632 3.478525 4.998342 3.282175 4.929953 5.577037 4.757565 7.295560 3.510712 4.973339 5.458771 6.706899 6.868490 5.710190 6.549736 7.018793 6.754802 3.945185 3.593536 6.398038 7.058508 5.501849 0.965591 0.000000 2.875302 2.892631 3.943515 1.880784 3.733474 4.543838 3.550949 6.636193 3.502708 3.889532 4.255461 5.862255 6.128501 4.751954 5.857629 6.238728 6.102592 3.983121 3.463581 5.983358 6.784315 5.226868 0.971129 1.532965 0.000000 4.368235 4.060459 5.758169 4.027154 4.258638 4.695723 3.519438 4.284680 1.789050 2.808294 3.416650 5.583301 6.123212 3.191754 5.119516 4.261624 4.163871 2.768010 3.066918 4.411304 5.102683 3.686187 2.808151 3.256679 3.064064 0.000000 3.947939 3.915136 5.329826 3.646311 3.583155 4.058142 2.727147 3.711470 2.122183 1.840718 2.451881 5.016449 5.655009 2.297882 4.634462 3.574361 3.611028 2.996738 3.155824 4.120237 4.922328 3.551526 3.138274 3.734985 3.123459 0.977596 0.000000 4.030362 3.735270 5.379612 3.475442 4.232435 4.810308 3.619804 5.164527 2.159415 3.189200 3.715054 5.858646 6.311226 3.789114 5.514243 5.041705 4.927802 3.041191 3.096084 5.024618 5.743672 4.233254 1.834018 2.335542 2.198093 0.979877 1.544459 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5886,-1.2063,.172;1.3716,-.8073,-1.1664;2.1727,-2.4709,.1944;2.4023,-.2588,.8228;.2939,-1.2682,.9152;-.4675,-1.7763,.442;-.0734,-.3846,1.2728;-3.7917,1.4826,1.2968;-.4457,1.738,-1.3836;-.7085,.9181,1.8108;-.5444,1.0388,2.7553;-1.646,-2.4609,-.2165;-1.3401,-3.044,-.9235;-1.6939,.8454,1.7008;-2.1456,-1.7347,-.6633;-3.3327,.6335,1.3068;-3.2712,.3584,.3644;-.6308,1.0233,-2.0359;.0409,.3525,-1.835;-2.8594,-.2643,-1.2383;-3.5157,-.299,-1.9452;-2.0865,.2494,-1.5898;2.7774,2.3434,-.2647;3.0216,2.2549,-1.1947;2.7289,1.431,.0645;.0245,2.8647,-.0759;-.2209,2.2685,.6589;.9968,2.7673,-.1496; 0.6156689 0.4687371 0.3636998 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= 360 RedAO= T EigKep= 1.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558866885188 -936.558866885 1 9.335180352818e+02 -4.100935158013e+03 1.290290159473e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.96D+01 1.23D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.00D+00 1.72D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.73D-02 2.16D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.06D-04 8.18D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.85D-07 3.70D-05. 55 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.29D-10 1.22D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.15D-13 4.02D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.73D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.563 0.669 105.482 0.964 2.724 101.320 99.511 -0.322 99.140 1.263 2.483 96.564 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7588.100S Fri May 5 11:21:53 2023 -24.65859 -24.65530 -24.64991 -19.16799 -19.14168 -19.13819 -19.13281 -19.13119 -19.12807 -19.11984 -19.11335 -6.87466 -1.21263 -1.17029 -1.16569 -1.06853 -1.03223 -1.03087 -1.02104 -1.01741 -1.01256 -1.00455 -0.99442 -0.60045 -0.58677 -0.55432 -0.54807 -0.54581 -0.54074 -0.53801 -0.53417 -0.52482 -0.52109 -0.51175 -0.50357 -0.44812 -0.43771 -0.43201 -0.42913 -0.42279 -0.41143 -0.40788 -0.40397 -0.39762 -0.39523 -0.38959 -0.38284 -0.37886 -0.36815 -0.34235 -0.33798 -0.33172 -0.32794 -0.32747 -0.32242 -0.31417 -0.00529 0.01938 0.02347 0.03020 0.05385 0.06568 0.07481 0.08154 0.09587 0.10360 0.11509 0.12518 0.12878 0.13354 0.13586 0.14459 0.14655 0.15710 0.16298 0.16688 0.17127 0.18331 0.18934 0.19128 0.19484 0.19573 0.19874 0.20706 0.22220 0.22300 0.23476 0.23697 0.23949 0.24688 0.24982 0.25544 0.25681 0.26520 0.26746 0.27545 0.27689 0.28361 0.28774 0.29136 0.29199 0.29737 0.30010 0.30317 0.31549 0.31644 0.32801 0.33247 0.34967 0.35574 0.36281 0.37364 0.38799 0.39698 0.40519 0.41728 0.43514 0.44752 0.46957 0.48507 0.48526 0.49557 0.50279 0.51661 0.51953 0.52691 0.54068 0.55346 0.55891 0.56713 0.57519 0.58799 0.59775 0.60147 0.60903 0.61552 0.63279 0.64271 0.66183 0.67216 0.68364 0.68804 0.71349 0.77599 0.91563 0.94044 0.95260 0.97390 0.97948 0.99178 0.99706 1.00443 1.01444 1.02648 1.04098 1.04598 1.05082 1.06032 1.06406 1.08104 1.09016 1.10172 1.10704 1.11155 1.11734 1.12111 1.12280 1.13712 1.17097 1.19351 1.23574 1.24487 1.26023 1.26710 1.27197 1.28090 1.29194 1.31187 1.31514 1.33429 1.33885 1.34827 1.35498 1.35936 1.36294 1.37599 1.38146 1.39106 1.40072 1.40563 1.41207 1.42859 1.43245 1.43641 1.45404 1.46364 1.46892 1.48405 1.50040 1.50746 1.52010 1.53552 1.54789 1.57073 1.59648 1.61053 1.61569 1.63163 1.64360 1.65242 1.66939 1.69435 1.69994 1.71654 1.74073 1.77088 1.78329 1.80023 1.81309 1.86437 1.89635 1.95158 1.99585 2.00203 2.01699 2.03087 2.04641 2.04826 2.06640 2.10538 2.20952 2.23361 2.26441 2.27845 2.29966 2.30694 2.31665 2.32864 2.36684 2.38823 2.40077 2.42905 2.44861 2.47528 2.58162 2.59490 2.60630 2.63015 2.65747 2.68811 2.71087 2.71441 2.74049 2.75349 2.76740 2.80044 2.81840 2.82568 2.85314 2.90256 3.07251 3.08345 3.08730 3.09838 3.10373 3.13386 3.13880 3.14520 3.14940 3.15152 3.16438 3.17451 3.17966 3.19242 3.21013 3.27089 3.29118 3.30658 3.31234 3.31843 3.32543 3.34220 3.37605 3.46689 3.63417 3.67237 3.68478 3.70523 3.72502 3.74457 3.76965 3.77338 3.78541 3.79157 3.80754 3.81678 3.82870 3.83266 3.87065 3.88263 3.90016 3.90437 3.92630 3.93890 3.94233 3.95026 3.95747 3.96041 3.96691 4.08318 4.23438 4.25122 4.38482 4.64185 4.64687 4.98845 5.00183 5.01131 5.03011 5.04127 5.05015 5.05870 5.11377 5.36431 5.37144 5.40296 5.40769 5.45306 5.47096 5.48294 5.55270 5.63294 5.64020 5.67013 5.67224 5.67531 5.71933 5.73787 5.77329 6.30738 6.32835 6.34014 6.39681 6.42853 6.43624 6.47841 6.61807 6.64830 14.54675 49.88216 49.88542 49.89512 49.91413 49.91735 49.93934 49.95724 49.96746 66.82267 66.83152 66.84464 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.995559 -0.421393 -0.409094 -0.437040 -0.897511 0.584698 0.559938 0.325713 0.386788 -0.762338 0.341780 -0.752423 0.330581 0.461835 0.440319 -0.742378 0.416338 -0.682590 0.297673 -0.753473 0.350296 0.396561 -0.663303 0.310354 0.332045 -0.812625 0.385045 0.418644 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.995559 -0.421393 -0.409094 -0.437040 0.247125 0.041277 0.018477 -0.000327 0.001870 -0.006615 -0.020903 -0.008936 0.00000 -3.24756716e+00 3.32053286e-02 -2.15410642e-01 1.07562945e+02 6.68595821e-01 1.05481733e+02 9.63767970e-01 2.72433063e+00 1.01319529e+02 0.0002 0.0010 0.0012 6.5587 11.6515 13.1484 29.2695 32.6184 37.6410 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 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9720 32.4766 36.6429 43.7138 59.0516 66.3672 67.3431 80.5785 85.9708 92.6153 142.5175 151.7574 186.4718 197.9669 203.0309 207.8846 218.4104 222.6729 231.5632 257.1553 259.3971 275.4933 283.4568 291.9755 320.4695 336.1740 348.4247 376.2647 378.3589 434.2308 450.3636 466.8183 482.1424 488.5138 498.4639 508.4880 521.9641 543.2104 547.9697 606.8284 639.6096 721.4060 741.3555 748.4742 782.5293 826.4963 879.1784 922.1722 937.1665 981.6250 989.4584 1035.6327 1097.1281 1292.9965 1595.3249 1602.4367 1610.7231 1625.4243 1634.6774 1658.3952 1664.5953 1748.9138 2508.0527 2720.2373 3209.0733 3223.1348 3338.0656 3390.7505 3437.6648 3503.2482 3560.4670 3700.0666 3725.4467 3817.3631 3817.6833 3827.6485 3831.5262 3832.4887 5.4149 4.9462 5.5324 8.0028 6.6600 6.7985 7.2669 6.7103 6.8409 7.7858 6.9259 7.0882 5.5753 5.8081 3.7914 5.4264 2.6846 1.4415 3.6889 6.7585 1.2568 5.5988 3.6053 1.4606 1.1464 1.3480 3.8500 2.0704 1.9963 1.0766 1.0673 1.1777 1.5144 1.5490 2.2081 7.4909 1.7026 1.2875 1.0972 1.0486 1.0522 1.0691 1.9500 1.8650 1.0653 1.0420 1.0721 1.0651 6.8445 3.9278 1.4355 2.6779 1.2098 1.1685 1.0765 1.0781 1.0741 1.0709 1.0676 1.0742 1.0674 1.0611 1.1196 1.0631 1.0681 1.0680 1.0661 1.0646 1.0637 1.0599 1.0731 1.0547 1.0658 1.0660 1.0664 1.0669 1.0667 1.0736 0.0027 0.0031 0.0044 0.0090 0.0137 0.0176 0.0194 0.0257 0.0298 0.0393 0.0829 0.0962 0.1142 0.1341 0.0921 0.1382 0.0755 0.0421 0.1165 0.2633 0.0498 0.2504 0.1707 0.0734 0.0694 0.0898 0.2754 0.1727 0.1684 0.1196 0.1275 0.1512 0.2074 0.2178 0.3233 1.1412 0.2733 0.2238 0.1941 0.2275 0.2536 0.3278 0.6315 0.6156 0.3843 0.4194 0.4882 0.5336 3.5418 2.2299 0.8281 1.6922 0.8580 1.1510 1.6142 1.6311 1.6419 1.6670 1.6808 1.7406 1.7426 1.9123 4.1493 4.6348 6.4806 6.5369 6.9989 7.2113 7.4063 7.6643 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5588669 4.919E-9 9.989E-6 0.2100717 0.2336258 -936.3252411 -936.3242969 -936.4021047 4.2418288,-5.9484764,1.7066475,-3.473127,7.3447206,9.2427991 C01 [X(B1F3H16O8)] -2.5959606 1.9104116 0.453335 2.3358484 -0.0637268 -0.0747671 -0.0818985 2.3929468 0.021688 -0.0527858 0.0302481 2.3339322 -0.6633432 0.1059113 -0.1818915 0.1008019 -0.7619885 0.1960583 -0.1618895 0.1887444 -1.2589139 -0.6029582 -0.0854051 0.0278695 -0.0708704 -1.3134383 0.1044713 0.0213737 0.1038852 -0.6093866 -1.3277597 -0.186604 -0.0039297 -0.2120687 -0.6889862 0.031876 0.0018654 0.0377539 -0.6526919 -1.5612452 0.0210365 0.0858979 0.0413526 -1.3918971 -0.351109 0.0828198 -0.3479704 -0.9743691 1.7223767 -0.0098328 0.16605 0.0122418 0.3444971 -0.0475327 0.1961022 -0.044623 0.4202524 0.4127446 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16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6422,-1.8357,.1398;.2608,-1.5135,-1.1824;.4319,-3.1935,.3699;1.9923,-1.4891,.3412;-.1699,-1.0564,1.1225;-1.1881,-1.0634,.9639;.1274,-.0963,1.3056;-1.7823,3.5882,1.6049;.1266,1.5794,-1.6763;.4959,1.3748,1.6051;.9885,1.4648,2.4314;-2.6862,-.9853,.7617;-2.9819,-1.7005,.1833;-.3501,1.8837,1.7219;-2.8316,-.1503,.2537;-1.8727,2.6368,1.7409;-2.2703,2.2907,.9105;-.6069,1.0515,-2.0683;-.3749,.1368,-1.8421;-2.7883,1.3972,-.5246;-3.5454,1.6874,-1.0482;-2.0196,1.3243,-1.1481;3.3309,.2823,-1.438;3.1801,-.0197,-2.3426;2.9101,-.3923,-.8804;1.5115,2.3335,-.8313;1.2338,2.067,.0673;2.1982,1.6782,-1.0747; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF197 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 940.5854469954 28 28 28 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) -0.0295421454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413388 0.000000 1.393092 2.293765 0.000000 1.408321 2.306549 2.311021 0.000000 1.494222 2.388955 2.344338 2.339409 0.000000 2.150718 2.628368 2.741219 3.268571 1.030441 0.000000 2.156303 2.866438 3.249719 2.519426 1.021567 1.668092 0.000000 6.119125 6.162003 7.240095 6.451570 4.940067 4.733012 4.160804 0.000000 3.902229 3.134970 5.201999 4.119039 3.855972 3.960250 3.420524 4.294788 0.000000 3.532171 4.020935 4.732814 3.469663 2.566508 3.031818 1.545903 3.176311 3.308407 0.000000 4.032946 4.739134 5.124370 3.755234 3.067782 3.644540 2.108524 3.587352 4.198696 0.966203 0.000000 3.491152 3.569719 3.840781 4.724236 2.542958 1.513692 3.000404 4.737627 4.520353 4.050575 4.721642 0.000000 3.626947 3.523525 3.730684 4.981201 3.033842 2.057429 3.674337 5.606215 4.886600 4.855301 5.553066 0.966110 0.000000 4.161968 4.511023 5.311994 4.332295 3.005935 3.156283 2.078906 2.229376 3.444984 0.994145 1.571837 3.822345 4.705273 0.000000 3.862819 3.672018 4.463750 5.006986 2.942827 2.009816 3.140883 4.111273 3.932936 3.901813 4.684380 0.988193 1.559058 3.528472 0.000000 5.375146 5.506601 6.417426 5.824111 4.113573 3.842424 3.414697 0.965293 4.097892 2.687242 3.168093 3.839345 4.740072 1.698767 3.301342 0.000000 5.109197 5.025735 6.137585 5.725374 3.957154 3.524760 3.406311 1.550457 3.597550 2.995480 3.689827 3.305649 4.118760 2.123937 2.589295 0.983627 0.000000 3.843457 2.848981 5.004363 4.360721 3.849052 3.742290 3.638710 4.616156 0.985159 3.848975 4.792039 4.059653 4.275927 3.889046 3.432977 4.315764 3.629816 0.000000 2.975501 1.887552 4.078591 3.607488 3.202270 3.158375 3.196067 5.076825 1.536268 3.764831 4.678148 3.657976 3.778143 3.969191 3.241948 4.618570 3.975921 0.970332 0.000000 4.760440 4.266318 5.678375 5.651021 3.948259 3.291039 3.752583 3.216751 3.139493 3.914341 4.796537 2.709504 3.183382 3.350894 1.732706 2.740023 1.768105 2.694611 3.024657 0.000000 5.600028 4.975002 6.453914 6.533487 4.861500 4.143997 4.712969 3.709536 3.726925 4.844565 5.719574 3.340317 3.648533 4.233464 2.362559 3.388018 2.413793 3.174848 3.617512 0.965194 0.000000 4.327765 3.640609 5.359478 5.121313 3.774136 3.294361 3.556461 3.572184 2.224951 3.729616 4.677700 3.070142 3.442028 3.367059 2.190584 3.176576 2.287879 1.707895 2.143958 0.992432 1.571605 0.000000 3.768862 3.565953 4.873785 2.845152 4.539133 5.291590 4.234720 6.806807 3.465095 4.300116 4.675158 6.530738 6.812619 5.108768 6.405122 6.536564 6.397037 4.061489 3.730666 6.286660 7.029236 5.458735 0.000000 3.987632 3.478525 4.998342 3.282175 4.929953 5.577037 4.757565 7.295560 3.510712 4.973339 5.458771 6.706899 6.868490 5.710190 6.549736 7.018793 6.754802 3.945185 3.593536 6.398038 7.058508 5.501849 0.965591 0.000000 2.875302 2.892631 3.943515 1.880784 3.733474 4.543838 3.550949 6.636193 3.502708 3.889532 4.255461 5.862255 6.128501 4.751954 5.857629 6.238728 6.102592 3.983121 3.463581 5.983358 6.784315 5.226868 0.971129 1.532965 0.000000 4.368235 4.060459 5.758169 4.027154 4.258638 4.695723 3.519438 4.284680 1.789050 2.808294 3.416650 5.583301 6.123212 3.191754 5.119516 4.261624 4.163871 2.768010 3.066918 4.411304 5.102683 3.686187 2.808151 3.256679 3.064064 0.000000 3.947939 3.915136 5.329826 3.646311 3.583155 4.058142 2.727147 3.711470 2.122183 1.840718 2.451881 5.016449 5.655009 2.297882 4.634462 3.574361 3.611028 2.996738 3.155824 4.120237 4.922328 3.551526 3.138274 3.734985 3.123459 0.977596 0.000000 4.030362 3.735270 5.379612 3.475442 4.232435 4.810308 3.619804 5.164527 2.159415 3.189200 3.715054 5.858646 6.311226 3.789114 5.514243 5.041705 4.927802 3.041191 3.096084 5.024618 5.743672 4.233254 1.834018 2.335542 2.198093 0.979877 1.544459 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5886,-1.2063,.172;1.3716,-.8073,-1.1664;2.1727,-2.4709,.1944;2.4023,-.2588,.8228;.2939,-1.2682,.9152;-.4675,-1.7763,.442;-.0734,-.3846,1.2728;-3.7917,1.4826,1.2968;-.4457,1.738,-1.3836;-.7085,.9181,1.8108;-.5444,1.0388,2.7553;-1.646,-2.4609,-.2165;-1.3401,-3.044,-.9235;-1.6939,.8454,1.7008;-2.1456,-1.7347,-.6633;-3.3327,.6335,1.3068;-3.2712,.3584,.3644;-.6308,1.0233,-2.0359;.0409,.3525,-1.835;-2.8594,-.2643,-1.2383;-3.5157,-.299,-1.9452;-2.0865,.2494,-1.5898;2.7774,2.3434,-.2647;3.0216,2.2549,-1.1947;2.7289,1.431,.0645;.0245,2.8647,-.0759;-.2209,2.2685,.6589;.9968,2.7673,-.1496; 0.6156689 0.4687371 0.3636998 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= 360 RedAO= T EigKep= 1.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558866885248 -936.558866885 1 9.335180756587e+02 -4.100935171360e+03 1.290290132444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT100.900S Fri May 5 11:22:06 2023 -24.65859 -24.65530 -24.64991 -19.16799 -19.14168 -19.13819 -19.13281 -19.13119 -19.12807 -19.11984 -19.11335 -6.87466 -1.21263 -1.17029 -1.16569 -1.06853 -1.03223 -1.03087 -1.02104 -1.01741 -1.01256 -1.00455 -0.99442 -0.60045 -0.58677 -0.55432 -0.54807 -0.54581 -0.54074 -0.53801 -0.53417 -0.52482 -0.52109 -0.51175 -0.50357 -0.44812 -0.43771 -0.43201 -0.42913 -0.42279 -0.41143 -0.40788 -0.40397 -0.39762 -0.39523 -0.38959 -0.38284 -0.37886 -0.36815 -0.34236 -0.33798 -0.33172 -0.32794 -0.32747 -0.32242 -0.31417 -0.00529 0.01938 0.02347 0.03020 0.05385 0.06568 0.07481 0.08154 0.09587 0.10360 0.11509 0.12518 0.12878 0.13354 0.13586 0.14459 0.14655 0.15710 0.16298 0.16688 0.17127 0.18331 0.18934 0.19128 0.19484 0.19573 0.19874 0.20706 0.22220 0.22300 0.23476 0.23697 0.23949 0.24688 0.24982 0.25544 0.25681 0.26520 0.26746 0.27545 0.27689 0.28361 0.28774 0.29136 0.29199 0.29737 0.30010 0.30317 0.31549 0.31644 0.32801 0.33247 0.34967 0.35574 0.36281 0.37364 0.38799 0.39698 0.40519 0.41728 0.43514 0.44752 0.46957 0.48507 0.48526 0.49557 0.50279 0.51661 0.51953 0.52691 0.54068 0.55346 0.55891 0.56713 0.57519 0.58799 0.59775 0.60147 0.60903 0.61552 0.63279 0.64271 0.66183 0.67216 0.68364 0.68804 0.71349 0.77599 0.91563 0.94044 0.95260 0.97390 0.97948 0.99178 0.99706 1.00443 1.01444 1.02648 1.04098 1.04598 1.05082 1.06032 1.06406 1.08104 1.09016 1.10172 1.10704 1.11155 1.11734 1.12111 1.12280 1.13712 1.17097 1.19351 1.23574 1.24487 1.26023 1.26710 1.27197 1.28090 1.29194 1.31187 1.31514 1.33429 1.33885 1.34827 1.35498 1.35936 1.36294 1.37599 1.38146 1.39106 1.40072 1.40563 1.41207 1.42859 1.43245 1.43641 1.45404 1.46364 1.46892 1.48405 1.50040 1.50746 1.52010 1.53552 1.54789 1.57073 1.59648 1.61053 1.61569 1.63163 1.64360 1.65242 1.66939 1.69435 1.69994 1.71654 1.74073 1.77088 1.78329 1.80023 1.81309 1.86437 1.89635 1.95158 1.99585 2.00203 2.01699 2.03087 2.04641 2.04826 2.06640 2.10538 2.20952 2.23361 2.26441 2.27845 2.29966 2.30694 2.31665 2.32864 2.36684 2.38823 2.40077 2.42905 2.44861 2.47528 2.58162 2.59490 2.60630 2.63015 2.65747 2.68811 2.71087 2.71441 2.74048 2.75349 2.76740 2.80044 2.81840 2.82568 2.85314 2.90256 3.07251 3.08345 3.08730 3.09838 3.10373 3.13386 3.13880 3.14520 3.14940 3.15152 3.16438 3.17451 3.17966 3.19242 3.21013 3.27089 3.29118 3.30658 3.31234 3.31843 3.32543 3.34220 3.37605 3.46689 3.63417 3.67237 3.68478 3.70523 3.72502 3.74457 3.76965 3.77338 3.78541 3.79157 3.80754 3.81678 3.82870 3.83266 3.87065 3.88263 3.90016 3.90437 3.92630 3.93890 3.94233 3.95026 3.95747 3.96041 3.96691 4.08318 4.23438 4.25122 4.38482 4.64185 4.64687 4.98845 5.00183 5.01131 5.03011 5.04127 5.05015 5.05870 5.11377 5.36431 5.37144 5.40296 5.40769 5.45306 5.47096 5.48294 5.55270 5.63293 5.64020 5.67013 5.67224 5.67531 5.71933 5.73787 5.77329 6.30738 6.32835 6.34014 6.39681 6.42853 6.43624 6.47841 6.61807 6.64830 14.54675 49.88216 49.88542 49.89512 49.91413 49.91735 49.93934 49.95724 49.96746 66.82267 66.83152 66.84463 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.995560 -0.421393 -0.409095 -0.437040 -0.897512 0.584699 0.559938 0.325713 0.386788 -0.762339 0.341780 -0.752424 0.330581 0.461836 0.440319 -0.742378 0.416338 -0.682592 0.297673 -0.753472 0.350296 0.396561 -0.663303 0.310354 0.332046 -0.812624 0.385045 0.418643 -0.00000 -8.2545 0.0844 -0.5475 8.2731 -72.4337 -92.7418 -67.0003 1.5530 1.4869 11.6691 4.9582 -15.3499 10.3916 1.5530 1.4869 11.6691 -79.3629 -56.1564 31.5317 -39.0190 40.1844 -57.2546 -11.0128 5.0032 -15.0032 -34.2463 -1657.1349 -1510.7517 -555.3244 -113.0684 65.5483 -7.2025 62.5014 16.9137 74.5797 -563.6849 -337.0176 -286.6395 24.9541 -30.9791 20.7915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-251 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF197 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5588669 RMSD=6.787e-09 Dipole=-2.5959603,1.9104123,0.4533354 Quadrupole=4.2418291,-5.9484696,1.7066406,-3.4731284,7.3447209,9.2428059 PG=C01 [X(B1F3H16O8)] 0 0.6422379787 -1.8357303764 0.139791431 0 0.260756749 -1.5134901959 -1.1824411547 0 0.4318760695 -3.1934927654 0.3698692579 0 1.9922860181 -1.4890526603 0.3411655105 0 -0.1699264972 -1.0563598752 1.1224770016 0 -1.1880636676 -1.0634142008 0.9638744224 0 0.1274251058 -0.096335394 1.3056030542 0 -1.7822877671 3.588190137 1.6048709338 0 0.1266206159 1.5794277025 -1.6763093844 0 0.4958854583 1.3748488862 1.6050538664 0 0.9884743521 1.4647833586 2.431380531 0 -2.6861585524 -0.985339508 0.7616877972 0 -2.9819235371 -1.7004497014 0.1833194833 0 -0.3501382352 1.8836777836 1.7219325631 0 -2.8316010636 -0.1502545646 0.2537451833 0 -1.872711985 2.6368169717 1.7408988605 0 -2.2702859143 2.2906692475 0.9104536711 0 -0.6069365791 1.0514637948 -2.0683384843 0 -0.374938477 0.1368371423 -1.8421112508 0 -2.7883154153 1.3971670389 -0.5246397442 0 -3.5454159468 1.6873988616 -1.0482464847 0 -2.0196036238 1.3242567035 -1.1480878798 0 3.3309174136 0.2822950993 -1.4379580421 0 3.1801259847 -0.0197063805 -2.3426250977 0 2.910093072 -0.3922978755 -0.8803535817 0 1.5115427917 2.3335308348 -0.8313136901 0 1.2337910028 2.0669653821 0.0672912839 0 2.1981879052 1.6782169764 -1.0747094715 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6422,-1.8357,.1398;.2608,-1.5135,-1.1824;.4319,-3.1935,.3699;1.9923,-1.4891,.3412;-.1699,-1.0564,1.1225;-1.1881,-1.0634,.9639;.1274,-.0963,1.3056;-1.7823,3.5882,1.6049;.1266,1.5794,-1.6763;.4959,1.3748,1.6051;.9885,1.4648,2.4314;-2.6862,-.9853,.7617;-2.9819,-1.7005,.1833;-.3501,1.8837,1.7219;-2.8316,-.1503,.2537;-1.8727,2.6368,1.7409;-2.2703,2.2907,.9105;-.6069,1.0515,-2.0683;-.3749,.1368,-1.8421;-2.7883,1.3972,-.5246;-3.5454,1.6874,-1.0482;-2.0196,1.3243,-1.1481;3.3309,.2823,-1.438;3.1801,-.0197,-2.3426;2.9101,-.3923,-.8804;1.5115,2.3335,-.8313;1.2338,2.067,.0673;2.1982,1.6782,-1.0747; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF197 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 940.5854469954 28 28 28 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) -0.0295421454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413388 0.000000 1.393092 2.293765 0.000000 1.408321 2.306549 2.311021 0.000000 1.494222 2.388955 2.344338 2.339409 0.000000 2.150718 2.628368 2.741219 3.268571 1.030441 0.000000 2.156303 2.866438 3.249719 2.519426 1.021567 1.668092 0.000000 6.119125 6.162003 7.240095 6.451570 4.940067 4.733012 4.160804 0.000000 3.902229 3.134970 5.201999 4.119039 3.855972 3.960250 3.420524 4.294788 0.000000 3.532171 4.020935 4.732814 3.469663 2.566508 3.031818 1.545903 3.176311 3.308407 0.000000 4.032946 4.739134 5.124370 3.755234 3.067782 3.644540 2.108524 3.587352 4.198696 0.966203 0.000000 3.491152 3.569719 3.840781 4.724236 2.542958 1.513692 3.000404 4.737627 4.520353 4.050575 4.721642 0.000000 3.626947 3.523525 3.730684 4.981201 3.033842 2.057429 3.674337 5.606215 4.886600 4.855301 5.553066 0.966110 0.000000 4.161968 4.511023 5.311994 4.332295 3.005935 3.156283 2.078906 2.229376 3.444984 0.994145 1.571837 3.822345 4.705273 0.000000 3.862819 3.672018 4.463750 5.006986 2.942827 2.009816 3.140883 4.111273 3.932936 3.901813 4.684380 0.988193 1.559058 3.528472 0.000000 5.375146 5.506601 6.417426 5.824111 4.113573 3.842424 3.414697 0.965293 4.097892 2.687242 3.168093 3.839345 4.740072 1.698767 3.301342 0.000000 5.109197 5.025735 6.137585 5.725374 3.957154 3.524760 3.406311 1.550457 3.597550 2.995480 3.689827 3.305649 4.118760 2.123937 2.589295 0.983627 0.000000 3.843457 2.848981 5.004363 4.360721 3.849052 3.742290 3.638710 4.616156 0.985159 3.848975 4.792039 4.059653 4.275927 3.889046 3.432977 4.315764 3.629816 0.000000 2.975501 1.887552 4.078591 3.607488 3.202270 3.158375 3.196067 5.076825 1.536268 3.764831 4.678148 3.657976 3.778143 3.969191 3.241948 4.618570 3.975921 0.970332 0.000000 4.760440 4.266318 5.678375 5.651021 3.948259 3.291039 3.752583 3.216751 3.139493 3.914341 4.796537 2.709504 3.183382 3.350894 1.732706 2.740023 1.768105 2.694611 3.024657 0.000000 5.600028 4.975002 6.453914 6.533487 4.861500 4.143997 4.712969 3.709536 3.726925 4.844565 5.719574 3.340317 3.648533 4.233464 2.362559 3.388018 2.413793 3.174848 3.617512 0.965194 0.000000 4.327765 3.640609 5.359478 5.121313 3.774136 3.294361 3.556461 3.572184 2.224951 3.729616 4.677700 3.070142 3.442028 3.367059 2.190584 3.176576 2.287879 1.707895 2.143958 0.992432 1.571605 0.000000 3.768862 3.565953 4.873785 2.845152 4.539133 5.291590 4.234720 6.806807 3.465095 4.300116 4.675158 6.530738 6.812619 5.108768 6.405122 6.536564 6.397037 4.061489 3.730666 6.286660 7.029236 5.458735 0.000000 3.987632 3.478525 4.998342 3.282175 4.929953 5.577037 4.757565 7.295560 3.510712 4.973339 5.458771 6.706899 6.868490 5.710190 6.549736 7.018793 6.754802 3.945185 3.593536 6.398038 7.058508 5.501849 0.965591 0.000000 2.875302 2.892631 3.943515 1.880784 3.733474 4.543838 3.550949 6.636193 3.502708 3.889532 4.255461 5.862255 6.128501 4.751954 5.857629 6.238728 6.102592 3.983121 3.463581 5.983358 6.784315 5.226868 0.971129 1.532965 0.000000 4.368235 4.060459 5.758169 4.027154 4.258638 4.695723 3.519438 4.284680 1.789050 2.808294 3.416650 5.583301 6.123212 3.191754 5.119516 4.261624 4.163871 2.768010 3.066918 4.411304 5.102683 3.686187 2.808151 3.256679 3.064064 0.000000 3.947939 3.915136 5.329826 3.646311 3.583155 4.058142 2.727147 3.711470 2.122183 1.840718 2.451881 5.016449 5.655009 2.297882 4.634462 3.574361 3.611028 2.996738 3.155824 4.120237 4.922328 3.551526 3.138274 3.734985 3.123459 0.977596 0.000000 4.030362 3.735270 5.379612 3.475442 4.232435 4.810308 3.619804 5.164527 2.159415 3.189200 3.715054 5.858646 6.311226 3.789114 5.514243 5.041705 4.927802 3.041191 3.096084 5.024618 5.743672 4.233254 1.834018 2.335542 2.198093 0.979877 1.544459 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5886,-1.2063,.172;1.3716,-.8073,-1.1664;2.1727,-2.4709,.1944;2.4023,-.2588,.8228;.2939,-1.2682,.9152;-.4675,-1.7763,.442;-.0734,-.3846,1.2728;-3.7917,1.4826,1.2968;-.4457,1.738,-1.3836;-.7085,.9181,1.8108;-.5444,1.0388,2.7553;-1.646,-2.4609,-.2165;-1.3401,-3.044,-.9235;-1.6939,.8454,1.7008;-2.1456,-1.7347,-.6633;-3.3327,.6335,1.3068;-3.2712,.3584,.3644;-.6308,1.0233,-2.0359;.0409,.3525,-1.835;-2.8594,-.2643,-1.2383;-3.5157,-.299,-1.9452;-2.0865,.2494,-1.5898;2.7774,2.3434,-.2647;3.0216,2.2549,-1.1947;2.7289,1.431,.0645;.0245,2.8647,-.0759;-.2209,2.2685,.6589;.9968,2.7673,-.1496; 0.6156689 0.4687371 0.3636998 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= 360 RedAO= T EigKep= 1.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558866885247 -936.558866885 1 9.335180756587e+02 -4.100935171360e+03 1.290290132444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.6224 162.66 0.0297 0.000 56 57 0.68158 56 58 0.10327 56 59 0.11499 -936.278748898 2 Singlet-A 7.8197 158.55 0.0588 0.000 55 57 0.68812 55 60 -0.11841 3 Singlet-A 7.9153 156.64 0.0806 0.000 53 57 -0.27438 53 58 -0.14262 54 57 0.57254 54 58 0.22152 4 Singlet-A 7.9927 155.12 0.0433 0.000 53 57 0.58280 53 58 -0.12011 53 59 0.13168 54 57 0.28558 54 58 -0.10205 5 Singlet-A 8.0685 153.66 0.0472 0.000 52 57 0.65252 52 58 -0.17791 52 59 0.10200 6 Singlet-A 8.1997 151.21 0.0909 0.000 51 57 0.66224 51 58 -0.16960 7 Singlet-A 8.3179 149.06 0.0427 0.000 50 57 0.66760 50 59 0.10376 51 59 0.10380 8 Singlet-A 8.4177 147.29 0.0010 0.000 54 57 0.10444 56 57 -0.10277 56 58 0.67471 9 Singlet-A 8.5848 144.42 0.0047 0.000 56 57 -0.12519 56 59 0.66934 56 60 0.12303 10 Singlet-A 8.6560 143.24 0.0057 0.000 55 58 0.69185 11 Singlet-A 8.6906 142.67 0.0113 0.000 53 57 0.14889 53 58 -0.27913 54 57 -0.22740 54 58 0.53680 54 60 -0.11934 12 Singlet-A 8.7579 141.57 0.0141 0.000 56 59 -0.11679 56 60 0.66807 13 Singlet-A 8.7898 141.05 0.0186 0.000 53 57 0.21116 53 58 0.41803 53 59 -0.31289 53 61 -0.17429 54 57 0.13248 54 58 0.22431 54 59 -0.19437 14 Singlet-A 8.8023 140.85 0.0050 0.000 55 59 0.68931 15 Singlet-A 8.8628 139.89 0.0279 0.000 49 57 0.14534 51 58 0.11075 52 57 0.21634 52 58 0.46405 52 59 -0.11532 53 58 -0.18458 53 59 -0.22206 54 58 -0.12427 54 59 -0.15999 16 Singlet-A 8.9296 138.85 0.0290 0.000 52 59 0.10881 55 57 0.12861 55 60 0.65277 17 Singlet-A 8.9448 138.61 0.0138 0.000 49 57 -0.18680 51 57 -0.11875 51 58 -0.29259 51 59 -0.12943 52 57 0.10197 52 58 0.33291 52 59 -0.18255 53 58 0.19180 53 59 0.18759 54 58 0.11056 54 59 0.19040 55 60 0.15272 18 Singlet-A 8.9768 138.12 0.0009 0.000 49 57 0.28690 51 58 0.29191 51 59 0.10346 52 58 0.19471 52 59 0.15609 53 58 0.27704 53 59 0.30854 53 60 0.11725 54 58 0.13458 19 Singlet-A 8.9875 137.95 0.0055 0.000 53 59 -0.33350 54 59 0.58429 54 60 0.11288 20 Singlet-A 9.0536 136.94 0.0162 0.000 49 57 -0.41451 50 59 -0.10983 52 58 0.20750 52 59 0.46743 53 59 -0.10233 PT5180.900S Fri May 5 11:32:55 2023 -24.65859 -24.65530 -24.64991 -19.16799 -19.14168 -19.13819 -19.13281 -19.13119 -19.12807 -19.11984 -19.11335 -6.87466 -1.21263 -1.17029 -1.16569 -1.06853 -1.03223 -1.03087 -1.02104 -1.01741 -1.01256 -1.00455 -0.99442 -0.60045 -0.58677 -0.55432 -0.54807 -0.54581 -0.54074 -0.53801 -0.53417 -0.52482 -0.52109 -0.51175 -0.50357 -0.44812 -0.43771 -0.43201 -0.42913 -0.42279 -0.41143 -0.40788 -0.40397 -0.39762 -0.39523 -0.38959 -0.38284 -0.37886 -0.36815 -0.34236 -0.33798 -0.33172 -0.32794 -0.32747 -0.32242 -0.31417 -0.00529 0.01938 0.02347 0.03020 0.05385 0.06568 0.07481 0.08154 0.09587 0.10360 0.11509 0.12518 0.12878 0.13354 0.13586 0.14459 0.14655 0.15710 0.16298 0.16688 0.17127 0.18331 0.18934 0.19128 0.19484 0.19573 0.19874 0.20706 0.22220 0.22300 0.23476 0.23697 0.23949 0.24688 0.24982 0.25544 0.25681 0.26520 0.26746 0.27545 0.27689 0.28361 0.28774 0.29136 0.29199 0.29737 0.30010 0.30317 0.31549 0.31644 0.32801 0.33247 0.34967 0.35574 0.36281 0.37364 0.38799 0.39698 0.40519 0.41728 0.43514 0.44752 0.46957 0.48507 0.48526 0.49557 0.50279 0.51661 0.51953 0.52691 0.54068 0.55346 0.55891 0.56713 0.57519 0.58799 0.59775 0.60147 0.60903 0.61552 0.63279 0.64271 0.66183 0.67216 0.68364 0.68804 0.71349 0.77599 0.91563 0.94044 0.95260 0.97390 0.97948 0.99178 0.99706 1.00443 1.01444 1.02648 1.04098 1.04598 1.05082 1.06032 1.06406 1.08104 1.09016 1.10172 1.10704 1.11155 1.11734 1.12111 1.12280 1.13712 1.17097 1.19351 1.23574 1.24487 1.26023 1.26710 1.27197 1.28090 1.29194 1.31187 1.31514 1.33429 1.33885 1.34827 1.35498 1.35936 1.36294 1.37599 1.38146 1.39106 1.40072 1.40563 1.41207 1.42859 1.43245 1.43641 1.45404 1.46364 1.46892 1.48405 1.50040 1.50746 1.52010 1.53552 1.54789 1.57073 1.59648 1.61053 1.61569 1.63163 1.64360 1.65242 1.66939 1.69435 1.69994 1.71654 1.74073 1.77088 1.78329 1.80023 1.81309 1.86437 1.89635 1.95158 1.99585 2.00203 2.01699 2.03087 2.04641 2.04826 2.06640 2.10538 2.20952 2.23361 2.26441 2.27845 2.29966 2.30694 2.31665 2.32864 2.36684 2.38823 2.40077 2.42905 2.44861 2.47528 2.58162 2.59490 2.60630 2.63015 2.65747 2.68811 2.71087 2.71441 2.74048 2.75349 2.76740 2.80044 2.81840 2.82568 2.85314 2.90256 3.07251 3.08345 3.08730 3.09838 3.10373 3.13386 3.13880 3.14520 3.14940 3.15152 3.16438 3.17451 3.17966 3.19242 3.21013 3.27089 3.29118 3.30658 3.31234 3.31843 3.32543 3.34220 3.37605 3.46689 3.63417 3.67237 3.68478 3.70523 3.72502 3.74457 3.76965 3.77338 3.78541 3.79157 3.80754 3.81678 3.82870 3.83266 3.87065 3.88263 3.90016 3.90437 3.92630 3.93890 3.94233 3.95026 3.95747 3.96041 3.96691 4.08318 4.23438 4.25122 4.38482 4.64185 4.64687 4.98845 5.00183 5.01131 5.03011 5.04127 5.05015 5.05870 5.11377 5.36431 5.37144 5.40296 5.40769 5.45306 5.47096 5.48294 5.55270 5.63293 5.64020 5.67013 5.67224 5.67531 5.71933 5.73787 5.77329 6.30738 6.32835 6.34014 6.39681 6.42853 6.43624 6.47841 6.61807 6.64830 14.54675 49.88216 49.88542 49.89512 49.91413 49.91735 49.93934 49.95724 49.96746 66.82267 66.83152 66.84463 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.995560 -0.421393 -0.409095 -0.437040 -0.897512 0.584699 0.559938 0.325713 0.386788 -0.762339 0.341780 -0.752424 0.330581 0.461836 0.440319 -0.742378 0.416338 -0.682592 0.297673 -0.753472 0.350296 0.396561 -0.663303 0.310354 0.332046 -0.812624 0.385045 0.418643 -0.00000 -8.2545 0.0844 -0.5475 8.2731 -72.4337 -92.7418 -67.0003 1.5530 1.4869 11.6691 4.9582 -15.3499 10.3916 1.5530 1.4869 11.6691 -79.3629 -56.1564 31.5317 -39.0190 40.1844 -57.2546 -11.0128 5.0032 -15.0032 -34.2463 -1657.1349 -1510.7517 -555.3244 -113.0684 65.5483 -7.2025 62.5014 16.9137 74.5797 -563.6849 -337.0176 -286.6395 24.9541 -30.9791 20.7915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-251 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF197 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5588669 RMSD=6.787e-09 PG=C01 [X(B1F3H16O8)] 0 0.6422379787 -1.8357303764 0.139791431 0 0.260756749 -1.5134901959 -1.1824411547 0 0.4318760695 -3.1934927654 0.3698692579 0 1.9922860181 -1.4890526603 0.3411655105 0 -0.1699264972 -1.0563598752 1.1224770016 0 -1.1880636676 -1.0634142008 0.9638744224 0 0.1274251058 -0.096335394 1.3056030542 0 -1.7822877671 3.588190137 1.6048709338 0 0.1266206159 1.5794277025 -1.6763093844 0 0.4958854583 1.3748488862 1.6050538664 0 0.9884743521 1.4647833586 2.431380531 0 -2.6861585524 -0.985339508 0.7616877972 0 -2.9819235371 -1.7004497014 0.1833194833 0 -0.3501382352 1.8836777836 1.7219325631 0 -2.8316010636 -0.1502545646 0.2537451833 0 -1.872711985 2.6368169717 1.7408988605 0 -2.2702859143 2.2906692475 0.9104536711 0 -0.6069365791 1.0514637948 -2.0683384843 0 -0.374938477 0.1368371423 -1.8421112508 0 -2.7883154153 1.3971670389 -0.5246397442 0 -3.5454159468 1.6873988616 -1.0482464847 0 -2.0196036238 1.3242567035 -1.1480878798 0 3.3309174136 0.2822950993 -1.4379580421 0 3.1801259847 -0.0197063805 -2.3426250977 0 2.910093072 -0.3922978755 -0.8803535817 0 1.5115427917 2.3335308348 -0.8313136901 0 1.2337910028 2.0669653821 0.0672912839 0 2.1981879052 1.6782169764 -1.0747094715 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6422,-1.8357,.1398;.2608,-1.5135,-1.1824;.4319,-3.1935,.3699;1.9923,-1.4891,.3412;-.1699,-1.0564,1.1225;-1.1881,-1.0634,.9639;.1274,-.0963,1.3056;-1.7823,3.5882,1.6049;.1266,1.5794,-1.6763;.4959,1.3748,1.6051;.9885,1.4648,2.4314;-2.6862,-.9853,.7617;-2.9819,-1.7005,.1833;-.3501,1.8837,1.7219;-2.8316,-.1503,.2537;-1.8727,2.6368,1.7409;-2.2703,2.2907,.9105;-.6069,1.0515,-2.0683;-.3749,.1368,-1.8421;-2.7883,1.3972,-.5246;-3.5454,1.6874,-1.0482;-2.0196,1.3243,-1.1481;3.3309,.2823,-1.438;3.1801,-.0197,-2.3426;2.9101,-.3923,-.8804;1.5115,2.3335,-.8313;1.2338,2.067,.0673;2.1982,1.6782,-1.0747; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF197 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 940.5854469954 28 28 28 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) -0.0295421454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413388 0.000000 1.393092 2.293765 0.000000 1.408321 2.306549 2.311021 0.000000 1.494222 2.388955 2.344338 2.339409 0.000000 2.150718 2.628368 2.741219 3.268571 1.030441 0.000000 2.156303 2.866438 3.249719 2.519426 1.021567 1.668092 0.000000 6.119125 6.162003 7.240095 6.451570 4.940067 4.733012 4.160804 0.000000 3.902229 3.134970 5.201999 4.119039 3.855972 3.960250 3.420524 4.294788 0.000000 3.532171 4.020935 4.732814 3.469663 2.566508 3.031818 1.545903 3.176311 3.308407 0.000000 4.032946 4.739134 5.124370 3.755234 3.067782 3.644540 2.108524 3.587352 4.198696 0.966203 0.000000 3.491152 3.569719 3.840781 4.724236 2.542958 1.513692 3.000404 4.737627 4.520353 4.050575 4.721642 0.000000 3.626947 3.523525 3.730684 4.981201 3.033842 2.057429 3.674337 5.606215 4.886600 4.855301 5.553066 0.966110 0.000000 4.161968 4.511023 5.311994 4.332295 3.005935 3.156283 2.078906 2.229376 3.444984 0.994145 1.571837 3.822345 4.705273 0.000000 3.862819 3.672018 4.463750 5.006986 2.942827 2.009816 3.140883 4.111273 3.932936 3.901813 4.684380 0.988193 1.559058 3.528472 0.000000 5.375146 5.506601 6.417426 5.824111 4.113573 3.842424 3.414697 0.965293 4.097892 2.687242 3.168093 3.839345 4.740072 1.698767 3.301342 0.000000 5.109197 5.025735 6.137585 5.725374 3.957154 3.524760 3.406311 1.550457 3.597550 2.995480 3.689827 3.305649 4.118760 2.123937 2.589295 0.983627 0.000000 3.843457 2.848981 5.004363 4.360721 3.849052 3.742290 3.638710 4.616156 0.985159 3.848975 4.792039 4.059653 4.275927 3.889046 3.432977 4.315764 3.629816 0.000000 2.975501 1.887552 4.078591 3.607488 3.202270 3.158375 3.196067 5.076825 1.536268 3.764831 4.678148 3.657976 3.778143 3.969191 3.241948 4.618570 3.975921 0.970332 0.000000 4.760440 4.266318 5.678375 5.651021 3.948259 3.291039 3.752583 3.216751 3.139493 3.914341 4.796537 2.709504 3.183382 3.350894 1.732706 2.740023 1.768105 2.694611 3.024657 0.000000 5.600028 4.975002 6.453914 6.533487 4.861500 4.143997 4.712969 3.709536 3.726925 4.844565 5.719574 3.340317 3.648533 4.233464 2.362559 3.388018 2.413793 3.174848 3.617512 0.965194 0.000000 4.327765 3.640609 5.359478 5.121313 3.774136 3.294361 3.556461 3.572184 2.224951 3.729616 4.677700 3.070142 3.442028 3.367059 2.190584 3.176576 2.287879 1.707895 2.143958 0.992432 1.571605 0.000000 3.768862 3.565953 4.873785 2.845152 4.539133 5.291590 4.234720 6.806807 3.465095 4.300116 4.675158 6.530738 6.812619 5.108768 6.405122 6.536564 6.397037 4.061489 3.730666 6.286660 7.029236 5.458735 0.000000 3.987632 3.478525 4.998342 3.282175 4.929953 5.577037 4.757565 7.295560 3.510712 4.973339 5.458771 6.706899 6.868490 5.710190 6.549736 7.018793 6.754802 3.945185 3.593536 6.398038 7.058508 5.501849 0.965591 0.000000 2.875302 2.892631 3.943515 1.880784 3.733474 4.543838 3.550949 6.636193 3.502708 3.889532 4.255461 5.862255 6.128501 4.751954 5.857629 6.238728 6.102592 3.983121 3.463581 5.983358 6.784315 5.226868 0.971129 1.532965 0.000000 4.368235 4.060459 5.758169 4.027154 4.258638 4.695723 3.519438 4.284680 1.789050 2.808294 3.416650 5.583301 6.123212 3.191754 5.119516 4.261624 4.163871 2.768010 3.066918 4.411304 5.102683 3.686187 2.808151 3.256679 3.064064 0.000000 3.947939 3.915136 5.329826 3.646311 3.583155 4.058142 2.727147 3.711470 2.122183 1.840718 2.451881 5.016449 5.655009 2.297882 4.634462 3.574361 3.611028 2.996738 3.155824 4.120237 4.922328 3.551526 3.138274 3.734985 3.123459 0.977596 0.000000 4.030362 3.735270 5.379612 3.475442 4.232435 4.810308 3.619804 5.164527 2.159415 3.189200 3.715054 5.858646 6.311226 3.789114 5.514243 5.041705 4.927802 3.041191 3.096084 5.024618 5.743672 4.233254 1.834018 2.335542 2.198093 0.979877 1.544459 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5886,-1.2063,.172;1.3716,-.8073,-1.1664;2.1727,-2.4709,.1944;2.4023,-.2588,.8228;.2939,-1.2682,.9152;-.4675,-1.7763,.442;-.0734,-.3846,1.2728;-3.7917,1.4826,1.2968;-.4457,1.738,-1.3836;-.7085,.9181,1.8108;-.5444,1.0388,2.7553;-1.646,-2.4609,-.2165;-1.3401,-3.044,-.9235;-1.6939,.8454,1.7008;-2.1456,-1.7347,-.6633;-3.3327,.6335,1.3068;-3.2712,.3584,.3644;-.6308,1.0233,-2.0359;.0409,.3525,-1.835;-2.8594,-.2643,-1.2383;-3.5157,-.299,-1.9452;-2.0865,.2494,-1.5898;2.7774,2.3434,-.2647;3.0216,2.2549,-1.1947;2.7289,1.431,.0645;.0245,2.8647,-.0759;-.2209,2.2685,.6589;.9968,2.7673,-.1496; 0.6156689 0.4687371 0.3636998 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= 612 RedAO= T EigKep= 4.90D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565124776494 -936.602514286526 -0.037389510032 -936.602684713826 -0.000170427300 -936.602842106830 -0.000157393004 -936.602851968665 -0.000009861835 -936.602852834523 -0.000000865859 -936.602852865716 -0.000000031192 -936.602852875856 -0.000000010141 -936.602852875994 -0.000000000138 -936.602852876027 -0.000000000033 -936.602852876 10 9.333965934059e+02 -4.101239746700e+03 1.290672204045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2421.800S Fri May 5 11:37:59 2023 -24.65646 -24.65317 -24.64798 -19.16593 -19.14118 -19.13787 -19.13247 -19.13087 -19.12791 -19.11949 -19.11323 -6.86401 -1.20861 -1.16703 -1.16240 -1.06630 -1.03121 -1.02988 -1.01979 -1.01626 -1.01145 -1.00350 -0.99325 -0.59691 -0.58455 -0.55296 -0.54692 -0.54313 -0.53907 -0.53692 -0.53314 -0.52350 -0.51951 -0.50884 -0.50080 -0.44742 -0.43703 -0.43084 -0.42854 -0.42180 -0.41129 -0.40738 -0.40345 -0.39689 -0.39493 -0.38940 -0.38268 -0.37813 -0.36768 -0.34228 -0.33795 -0.33182 -0.32818 -0.32768 -0.32250 -0.31439 -0.00579 0.01869 0.02284 0.02941 0.05233 0.06352 0.07321 0.08014 0.09282 0.10159 0.11333 0.12367 0.12716 0.13148 0.13434 0.14118 0.14414 0.15456 0.16092 0.16440 0.16983 0.18080 0.18431 0.18624 0.19124 0.19292 0.19683 0.20181 0.21597 0.21850 0.22715 0.23171 0.23358 0.23805 0.24134 0.24470 0.25239 0.25382 0.26375 0.26716 0.27125 0.27580 0.28244 0.28340 0.28393 0.29150 0.29314 0.29505 0.30399 0.31070 0.31337 0.32195 0.33848 0.34399 0.35540 0.36816 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1.41487 1.42175 1.43450 1.44080 1.45145 1.46938 1.48321 1.49906 1.50545 1.50991 1.52725 1.54402 1.54779 1.55606 1.56212 1.56789 1.58278 1.58526 1.59598 1.60741 1.60945 1.63343 1.64563 1.65093 1.65430 1.66959 1.68012 1.69088 1.69967 1.71462 1.72178 1.74322 1.75967 1.77225 1.79949 1.82429 1.84407 1.84822 1.85896 1.89503 1.92264 1.92903 1.94938 1.99667 2.02680 2.04564 2.06944 2.07784 2.10958 2.12336 2.18416 2.19128 2.20733 2.22890 2.24622 2.26947 2.27338 2.29811 2.31300 2.32004 2.34377 2.36480 2.37983 2.41471 2.52825 2.58279 2.61811 2.64140 2.69951 2.71430 2.73716 2.74837 2.75579 2.77363 2.77704 2.79725 2.81572 2.82127 2.83818 2.85160 2.87761 2.90988 2.91977 2.95901 2.98265 3.00833 3.06224 3.08959 3.14060 3.14916 3.15655 3.16648 3.19916 3.20814 3.22638 3.23118 3.27274 3.27595 3.29238 3.30590 3.31561 3.32354 3.33257 3.35314 3.36281 3.36661 3.38040 3.39055 3.40542 3.42695 3.43428 3.44960 3.45842 3.46953 3.47090 3.49179 3.50158 3.51183 3.52071 3.54106 3.55059 3.55886 3.58206 3.59527 3.60186 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5.75509 5.77036 5.78396 5.80423 5.81871 5.87200 5.88916 5.90728 5.92682 5.96520 5.98551 6.09281 6.38480 6.43758 6.47379 6.50206 6.53950 6.58650 6.64251 6.64385 6.64732 6.66838 6.67971 6.72331 6.72899 6.74211 6.76898 6.78837 6.86183 6.90338 6.91624 6.93306 6.94453 6.94715 6.96344 6.97177 6.98487 7.00089 7.00596 7.02070 7.02744 7.03966 7.06414 7.08967 7.09904 7.12310 7.14646 7.15619 7.17651 7.22678 7.35358 7.36620 7.39900 7.44019 7.45137 7.65308 8.03348 8.04734 14.36874 14.37880 14.38164 14.38944 14.39238 14.39798 14.40232 14.40303 14.41502 14.41908 14.42678 14.42955 14.44162 14.44387 14.44916 14.45284 14.46161 14.46724 14.46950 14.47610 14.49871 14.50176 14.51787 14.59368 14.67112 14.67211 14.67269 14.67997 14.68728 14.69552 14.71541 14.77889 14.94958 15.03423 15.04252 15.04846 15.06301 15.08205 15.08619 15.08882 15.99651 19.33249 19.34394 19.35641 19.35820 19.37638 19.38681 19.39421 19.42882 19.44580 19.46304 19.50060 19.55889 19.56916 19.60412 19.63573 50.01499 50.01701 50.02830 50.04447 50.05172 50.08331 50.08687 50.11658 66.97901 67.06323 67.07221 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.252701 -0.498700 -0.456237 -0.403625 -1.189206 0.695051 0.674410 0.298648 0.434333 -0.811835 0.305782 -0.828919 0.298592 0.527578 0.508768 -0.809188 0.484989 -0.784771 0.339346 -0.784452 0.308426 0.477452 -0.681912 0.285982 0.368907 -0.868694 0.416976 0.439599 -0.00000 -8.2757 0.1375 -0.4204 8.2875 -71.9121 -91.2227 -66.3876 1.8712 1.4369 11.2108 4.5953 -14.7152 10.1199 1.8712 1.4369 11.2108 -78.9733 -52.9486 30.8884 -38.0785 39.5075 -55.1879 -11.4360 5.1505 -14.7824 -33.0334 -1652.6896 -1487.5514 -550.4499 -106.9678 63.6244 -3.3388 59.1127 16.4342 72.1178 -557.1633 -333.8931 -285.5408 24.4580 -30.6233 19.9298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-251 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF197 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6028529 RMSD=2.338e-09 Dipole=-2.5754719,1.9368344,0.4968133 Quadrupole=4.2544511,-6.0082909,1.7538398,-3.1772753,7.0193957,8.861747 PG=C01 [X(B1F3H16O8)] 0 0.6422379787 -1.8357303764 0.139791431 0 0.260756749 -1.5134901959 -1.1824411547 0 0.4318760695 -3.1934927654 0.3698692579 0 1.9922860181 -1.4890526603 0.3411655105 0 -0.1699264972 -1.0563598752 1.1224770016 0 -1.1880636676 -1.0634142008 0.9638744224 0 0.1274251058 -0.096335394 1.3056030542 0 -1.7822877671 3.588190137 1.6048709338 0 0.1266206159 1.5794277025 -1.6763093844 0 0.4958854583 1.3748488862 1.6050538664 0 0.9884743521 1.4647833586 2.431380531 0 -2.6861585524 -0.985339508 0.7616877972 0 -2.9819235371 -1.7004497014 0.1833194833 0 -0.3501382352 1.8836777836 1.7219325631 0 -2.8316010636 -0.1502545646 0.2537451833 0 -1.872711985 2.6368169717 1.7408988605 0 -2.2702859143 2.2906692475 0.9104536711 0 -0.6069365791 1.0514637948 -2.0683384843 0 -0.374938477 0.1368371423 -1.8421112508 0 -2.7883154153 1.3971670389 -0.5246397442 0 -3.5454159468 1.6873988616 -1.0482464847 0 -2.0196036238 1.3242567035 -1.1480878798 0 3.3309174136 0.2822950993 -1.4379580421 0 3.1801259847 -0.0197063805 -2.3426250977 0 2.910093072 -0.3922978755 -0.8803535817 0 1.5115427917 2.3335308348 -0.8313136901 0 1.2337910028 2.0669653821 0.0672912839 0 2.1981879052 1.6782169764 -1.0747094715