Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF177 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5181,1.4787,1.44;1.0679,.6481,1.6349;.9999,2.0251,.6805;2.3351,-.8229,2.5397;1.5471,.8779,-2.2454;1.8712,.0886,-1.7534;-1.6688,.4703,.6231;-.3742,1.1262,1.0797;.5923,.7569,-2.2972;-2.3983,1.0763,.7954;1.7,-.7727,1.8165;.9053,-1.2877,2.1034;2.468,-1.278,-.8503;2.2303,-1.1303,.0831;1.9001,-2.0031,-1.1287;1.6387,2.741,-.3817;2.5628,2.8826,-.1447;1.6532,2.0797,-1.1292;-.6536,-1.9006,2.4817;-1.189,-1.1838,2.1165;-.7972,-2.6299,1.8693;-1.7745,-.1832,-.6829;-1.5377,.7245,-1.7391;-.8078,-1.1901,-.7414;-3.0486,-.7366,-.8573; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071914/Gau-27991.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071914/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF17 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF177 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 12 14 19 14 15 17 18 20 21 23 24 25 1.015 1.0523 1.0249 1.5656 1.4314 0.9638 0.985 0.9638 1.6436 1.7433 1.5213 0.9639 1.4643 0.9895 1.8476 1.7173 0.9745 0.9621 0.9644 0.9981 0.9664 0.963 1.4126 1.397 1.4001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 2 4 4 12 6 6 14 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 14 12 14 14 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.3938 104.9264 108.8712 104.6112 103.0334 101.0876 108.6294 121.432 112.6666 113.5987 100.4674 100.5271 106.5365 120.3124 113.6927 107.0908 103.8161 104.3269 108.586 103.3445 105.5085 98.9121 105.3997 103.8166 111.5922 108.0077 110.6844 108.4116 108.2613 109.8523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 11 11 5 1 1 5 1 11 11 5 2 3 6 8 12 14 18 2 3 6 8 12 14 18 11 16 13 7 19 13 16 11 16 13 7 19 13 16 5 6 1 5 8 16 2 5 6 1 5 8 16 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.9157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5446 178.9975 181.6743 168.164 177.1222 173.5877 190.023 179.006 181.305 174.2916 179.9249 182.2248 183.4789 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 3 8 8 8 2 2 8 8 9 9 18 18 6 6 9 9 8 8 8 10 10 10 2 2 4 4 12 12 2 2 4 4 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 7 7 7 7 11 11 11 11 11 11 16 16 16 16 13 13 13 13 16 16 16 16 22 22 22 22 22 22 13 13 13 13 13 13 19 19 19 19 19 19 10 22 10 22 4 12 14 4 12 14 17 18 17 18 14 15 14 15 3 17 3 17 23 24 25 23 24 25 6 15 6 15 6 15 20 21 20 21 20 21 153.1499 -71.7009 -91.4777 43.6715 97.3474 -149.6913 -34.0696 -148.6906 -35.7293 79.8924 -52.3763 59.1903 -165.4784 -53.9118 -74.5227 35.5839 30.6625 140.7691 -47.3093 65.7031 59.8246 172.837 -60.7928 58.2739 178.567 70.5802 -170.3532 -50.06 -4.053 -112.884 -129.2133 121.9557 101.7771 -7.0539 18.2509 124.1997 135.2232 -118.8281 -84.7132 21.2356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 808.9644350990 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.42D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 28 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00231 0.00267 0.00384 0.00407 0.00443 0.00613 0.00759 0.01297 0.01717 0.01838 0.02049 0.02190 0.02550 0.02908 0.03204 0.03499 0.03927 0.04248 0.04835 0.04961 0.05127 0.05397 0.05727 0.06028 0.06034 0.06369 0.07359 0.07383 0.07630 0.07930 0.08564 0.09202 0.09300 0.09897 0.10409 0.10475 0.11907 0.11975 0.12127 0.12412 0.13390 0.14549 0.15142 0.16654 0.17840 0.25063 0.25347 0.26023 0.34609 0.37857 0.41404 0.42542 0.44738 0.45422 0.46318 0.47772 0.49460 0.49917 0.51760 0.54440 0.54570 0.54709 0.54890 0.54932 0.55837 0.58223 0.74706 1.83023 -2.44491355e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.91472 1.95774 1.92461 3.00844 2.83134 1.82534 1.85974 1.83600 3.23449 3.37424 2.96862 1.82423 2.76186 1.87195 3.44217 3.28549 1.85059 1.82419 1.82553 1.87679 1.85107 1.82447 2.70898 2.66434 2.66678 1.90148 1.83385 1.90882 1.82945 1.77139 1.69098 1.92501 2.04487 1.96069 2.02120 1.73703 1.72039 1.86615 2.12018 1.96205 1.89453 1.86400 1.82851 1.93767 1.79541 1.85348 1.70561 1.93094 1.82919 1.93809 1.88851 1.94083 1.88285 1.88807 1.92485 3.10090 3.12066 3.11451 3.15590 2.87691 3.08090 2.98906 3.35760 3.12097 3.19280 3.00683 3.12263 3.15075 3.27662 2.54284 -1.42572 -1.72107 0.59355 1.77610 -2.53637 -0.55388 -2.50713 -0.53641 1.44608 -0.95920 1.01572 -2.94665 -0.97173 -1.04853 0.92060 0.69854 2.66767 -0.85107 1.16845 0.99418 3.01371 -0.80862 1.25466 -2.91202 1.44674 -2.77317 -0.65667 -0.19819 -2.17930 -2.41177 1.89030 1.60997 -0.37115 0.47303 2.34402 2.54254 -1.86965 -1.26032 0.61068 -0.00003 -0.00000 0.00002 0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00005 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00000 0.00000 -0.00003 0.00001 -0.00003 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00007 -0.00010 -0.00009 0.00028 0.00038 -0.00004 -0.00001 0.00004 0.00011 0.00007 0.00034 -0.00001 0.00012 -0.00001 -0.00012 0.00017 0.00003 -0.00000 0.00000 -0.00001 0.00011 0.00002 -0.00008 -0.00001 -0.00011 0.00002 -0.00002 -0.00010 -0.00011 -0.00010 -0.00021 -0.00004 0.00009 -0.00006 0.00009 0.00002 -0.00019 0.00019 0.00001 -0.00015 0.00030 0.00123 -0.00012 0.00014 -0.00003 -0.00004 0.00019 0.00048 -0.00037 -0.00004 -0.00001 -0.00002 0.00007 0.00003 -0.00002 -0.00034 0.00036 -0.00027 0.00006 -0.00033 0.00046 0.00040 -0.00009 -0.00010 -0.00006 -0.00007 0.00065 -0.00030 -0.00038 0.00004 0.00001 -0.00001 -0.00004 -0.00021 0.00016 -0.00003 -0.00040 -0.00003 -0.00023 0.00007 0.00013 0.00002 0.00009 -0.00047 0.00009 -0.00082 -0.00026 0.00053 0.00073 0.00040 0.00060 0.00060 0.00066 0.00061 0.00056 0.00062 0.00057 0.00047 -0.00113 0.00044 -0.00116 0.00046 -0.00114 0.00059 0.00038 0.00057 0.00036 0.00089 0.00068 -0.00003 0.00001 0.00008 0.00029 -0.00008 0.00002 -0.00000 -0.00003 -0.00047 0.00004 -0.00014 0.00002 -0.00004 -0.00004 0.00012 -0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00010 -0.00001 -0.00001 0.00001 0.00005 0.00007 -0.00002 0.00011 0.00002 0.00035 0.00023 -0.00027 0.00002 -0.00006 -0.00005 -0.00000 -0.00007 -0.00015 0.00010 0.00016 -0.00023 0.00029 0.00004 -0.00002 -0.00020 0.00007 -0.00008 -0.00011 0.00036 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00002 0.00003 0.00007 0.00017 0.00007 0.00003 -0.00005 -0.00028 0.00000 -0.00043 -0.00016 -0.00011 -0.00047 0.00029 0.00020 -0.00011 -0.00041 -0.00001 -0.00031 -0.00013 -0.00033 -0.00018 0.00001 -0.00018 -0.00003 -0.00014 -0.00012 -0.00021 -0.00019 -0.00034 -0.00027 0.00006 0.00013 0.00013 -0.00001 0.00021 0.00007 0.00005 0.00004 0.00005 -0.00039 -0.00039 -0.00038 0.00011 -0.00004 0.00015 -0.00001 0.00008 -0.00008 -0.00028 0.00002 -0.00028 0.00002 -0.00023 0.00007 -0.00010 -0.00009 -0.00002 0.00056 0.00030 -0.00002 -0.00002 0.00001 -0.00036 0.00011 0.00020 0.00001 0.00008 -0.00005 -0.00000 0.00014 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00009 -0.00000 -0.00006 0.00008 -0.00004 0.00000 -0.00009 0.00025 0.00002 -0.00031 0.00011 -0.00012 0.00004 0.00001 -0.00025 0.00005 0.00011 0.00000 0.00007 0.00153 -0.00009 0.00012 -0.00024 0.00003 0.00011 0.00037 -0.00001 -0.00004 -0.00003 -0.00002 0.00008 0.00002 -0.00000 -0.00031 0.00043 -0.00010 0.00013 -0.00030 0.00041 0.00012 -0.00009 -0.00052 -0.00022 -0.00018 0.00018 -0.00001 -0.00019 -0.00008 -0.00040 -0.00002 -0.00034 -0.00034 -0.00017 -0.00021 -0.00039 -0.00022 -0.00026 -0.00008 0.00002 -0.00019 -0.00010 -0.00081 -0.00018 -0.00076 -0.00012 0.00067 0.00072 0.00062 0.00067 0.00065 0.00070 0.00067 0.00018 0.00022 0.00019 0.00058 -0.00117 0.00059 -0.00116 0.00053 -0.00122 0.00031 0.00040 0.00029 0.00038 0.00066 0.00075 1.91462 1.95766 1.92460 3.00901 2.83164 1.82532 1.85972 1.83601 3.23414 3.37435 2.96882 1.82424 2.76193 1.87190 3.44217 3.28563 1.85062 1.82419 1.82552 1.87681 1.85108 1.82448 2.70889 2.66434 2.66672 1.90157 1.83381 1.90882 1.82936 1.77164 1.69099 1.92470 2.04498 1.96057 2.02124 1.73705 1.72013 1.86620 2.12029 1.96205 1.89460 1.86552 1.82842 1.93779 1.79518 1.85352 1.70572 1.93131 1.82918 1.93804 1.88848 1.94081 1.88293 1.88809 1.92485 3.10059 3.12109 3.11440 3.15603 2.87661 3.08131 2.98918 3.35752 3.12044 3.19258 3.00664 3.12281 3.15074 3.27644 2.54277 -1.42612 -1.72109 0.59321 1.77576 -2.53654 -0.55409 -2.50752 -0.53663 1.44582 -0.95928 1.01574 -2.94684 -0.97182 -1.04934 0.92042 0.69779 2.66755 -0.85041 1.16917 0.99480 3.01438 -0.80796 1.25536 -2.91136 1.44691 -2.77295 -0.65648 -0.19760 -2.18048 -2.41117 1.88914 1.61051 -0.37237 0.47334 2.34443 2.54283 -1.86926 -1.25966 0.61143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000014 0.001763 0.000502 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.072585e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 12 14 19 14 15 17 18 20 21 23 24 25 1.0132 1.036 1.0185 1.592 1.4983 0.9659 0.9841 0.9716 1.7116 1.7856 1.5709 0.9653 1.4615 0.9906 1.8215 1.7386 0.9793 0.9653 0.966 0.9932 0.9795 0.9655 1.4335 1.4099 1.4112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 2 4 4 12 6 6 14 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 14 12 14 14 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.947 105.0721 109.3673 104.8199 101.4931 96.8859 110.2951 117.1626 112.3392 115.8061 99.5246 98.5709 106.9226 121.4771 112.4171 108.5485 106.7991 104.7657 111.0206 102.8697 106.1968 97.724 110.6347 104.805 111.0442 108.2037 111.2013 107.8793 108.1784 110.2856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 11 11 5 1 1 5 1 11 11 2 3 6 8 12 14 18 2 3 6 8 12 14 11 16 13 7 19 13 16 11 16 13 7 19 13 5 6 1 5 8 16 2 5 6 1 5 8 16 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.6687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8008 178.448 180.8199 164.8346 176.5224 171.2603 192.3764 178.8182 182.9338 172.2784 178.9136 180.5248 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 2 2 3 3 3 3 3 8 8 8 2 2 8 8 9 9 18 18 6 6 9 9 8 8 8 10 10 10 2 2 4 4 12 12 2 2 4 4 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 7 7 7 7 11 11 11 11 11 11 16 16 16 16 13 13 13 13 16 16 16 16 22 22 22 22 22 22 13 13 13 13 13 13 19 19 19 19 19 10 22 10 22 4 12 14 4 12 14 17 18 17 18 14 15 14 15 3 17 3 17 23 24 25 23 24 25 6 15 6 15 6 15 20 21 20 21 20 145.6942 -81.6879 -98.6099 34.008 101.7631 -145.3233 -31.7349 -143.6479 -30.7343 82.8542 -54.958 58.1966 -168.8305 -55.6759 -60.0764 52.7463 40.0236 152.8463 -48.7629 66.9475 56.9626 172.6729 -46.3303 71.8866 -166.8465 82.8921 -158.8911 -37.6242 -11.3553 -124.8648 -138.1842 108.3062 92.2445 -21.2651 27.1026 134.3026 145.6771 -107.1229 -72.2107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0258852850 PCM SMD-Coulomb. 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0.7094160 0.5944259 0.4746085 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.39D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 2.09373861e+00 3.35818902e+00 -1.31394825e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000494288 0.000376154 0.000580922 -0.000539835 0.001403326 -0.000790307 -0.001164411 -0.001761387 0.002656626 0.001736537 -0.000340917 0.001613980 0.002139635 0.001253571 -0.001857173 0.000791252 -0.001304270 0.000529020 0.000476527 -0.001059693 0.002838899 -0.000362163 -0.000472119 -0.000367585 -0.005874805 -0.000901314 -0.000265780 -0.001277698 0.000033783 -0.000810691 0.001327397 -0.000532342 -0.001491983 -0.000359385 -0.000401414 0.000433051 0.002849700 0.001301636 -0.001560853 -0.000989783 0.000841766 0.004082865 -0.001871861 -0.002908113 -0.001364053 0.000401895 0.002360841 -0.001703349 0.001945999 0.001239826 0.000585772 0.000249347 0.000008297 -0.000396625 0.001455300 -0.000245893 0.002532667 -0.002633350 0.004645355 -0.003053651 -0.000464515 -0.003513310 -0.001509903 0.001089154 0.004061357 0.007363998 0.003407830 0.007238804 -0.007076947 0.007394773 -0.007156474 0.000372803 -0.010221827 -0.004167469 -0.001341703 0.010221827 0.002878247 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074590589230 -860.074593144057 -0.000002554827 -860.074593126484 0.000000017573 -860.074593182737 -0.000000056252 -860.074593183027 -0.000000000291 -860.074593183116 -0.000000000088 -860.074593183 6 8.572714944289e+02 -3.666437235013e+03 1.135634469549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12184.800S Tue Apr 25 16:09:24 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.723123 0.482142 0.550689 0.352780 -0.711727 0.406604 -0.851669 0.511864 0.311086 0.335898 -0.775384 0.437867 -0.665182 0.392452 0.294242 -0.761194 0.335048 0.450643 -0.601944 0.328695 0.299923 0.969492 -0.458164 -0.466858 -0.444181 -0.00000 -24.64101 -24.63814 -24.63758 -19.17804 -19.14280 -19.13694 -19.13077 -19.12991 -19.12609 -19.11939 -6.85351 -1.19421 -1.15030 -1.14955 -1.08275 -1.03325 -1.02713 -1.01952 -1.01455 -1.00786 -1.00101 -0.58213 -0.57587 -0.57205 -0.55008 -0.54369 -0.53829 -0.53404 -0.53153 -0.52198 -0.49809 -0.49283 -0.44774 -0.43184 -0.42884 -0.41824 -0.41161 -0.40817 -0.40432 -0.39459 -0.38918 -0.38388 -0.37974 -0.36687 -0.36217 -0.34475 -0.33808 -0.33119 -0.32816 -0.32374 -0.32075 -0.00521 0.02167 0.02596 0.03052 0.06220 0.06388 0.07219 0.09499 0.10272 0.11718 0.12754 0.13065 0.13711 0.13808 0.14249 0.15165 0.15455 0.16245 0.17206 0.17278 0.18509 0.18687 0.19923 0.20412 0.20569 0.22004 0.22141 0.23455 0.23711 0.24020 0.24540 0.24895 0.25679 0.26198 0.26756 0.27378 0.27973 0.28242 0.28432 0.28764 0.29064 0.29472 0.30278 0.30488 0.31541 0.32064 0.33193 0.33895 0.34230 0.36358 0.37263 0.38032 0.40154 0.40624 0.41665 0.44463 0.45480 0.46570 0.48636 0.48986 0.50111 0.51217 0.52119 0.53561 0.53908 0.54549 0.56089 0.56574 0.57670 0.58311 0.58818 0.60245 0.61502 0.62408 0.64157 0.66397 0.68303 0.69193 0.72075 0.77161 0.93440 0.94104 0.95510 0.95789 0.97176 0.98285 0.99141 1.00319 1.01013 1.02694 1.03324 1.04477 1.05006 1.06738 1.07364 1.09125 1.09535 1.10765 1.12263 1.12513 1.16104 1.16326 1.18209 1.20535 1.21937 1.24737 1.27668 1.28492 1.30420 1.31082 1.31778 1.32268 1.33907 1.34743 1.35882 1.36600 1.37070 1.38494 1.39533 1.39955 1.41249 1.42370 1.44046 1.45460 1.47018 1.47330 1.48560 1.49385 1.49792 1.50914 1.51889 1.54347 1.55794 1.56407 1.57404 1.60564 1.62834 1.64209 1.65537 1.69659 1.70010 1.71015 1.73509 1.74260 1.76999 1.80594 1.82135 1.86962 1.89647 1.96558 2.00727 2.01734 2.03095 2.04271 2.04635 2.05925 2.11141 2.13935 2.17609 2.22188 2.25616 2.28463 2.30385 2.32092 2.34778 2.37652 2.39187 2.42001 2.48166 2.49489 2.59156 2.61334 2.62634 2.65696 2.70033 2.70820 2.71427 2.72769 2.74540 2.76482 2.80294 2.82447 2.84979 2.88456 3.06668 3.08374 3.10101 3.10581 3.11579 3.13229 3.13594 3.15025 3.16186 3.17400 3.18563 3.20189 3.20403 3.26387 3.29146 3.30114 3.31376 3.33371 3.34837 3.35113 3.50817 3.52439 3.68069 3.69826 3.70864 3.72503 3.74895 3.78818 3.80776 3.81151 3.82887 3.83836 3.84718 3.86817 3.87725 3.88951 3.90222 3.91351 3.92212 3.93183 3.93998 3.94320 3.96401 3.97601 4.09814 4.23047 4.24589 4.36487 4.64626 4.66433 4.96993 5.00955 5.01997 5.03437 5.04106 5.07836 5.14823 5.31446 5.37458 5.39183 5.41430 5.44308 5.44864 5.55287 5.64088 5.65503 5.67574 5.68505 5.70429 5.71169 5.77920 6.30945 6.34605 6.35412 6.39199 6.42528 6.45567 6.49055 6.58706 6.62263 14.54917 49.85714 49.89458 49.90437 49.91999 49.93667 49.95149 49.97513 66.83302 66.84630 66.85946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.687586 0.478040 0.547263 0.361087 -0.712264 0.397314 -0.852429 0.508591 0.309239 0.353589 -0.769922 0.435468 -0.690417 0.402564 0.297383 -0.757829 0.339168 0.427016 -0.684062 0.378566 0.309321 0.974762 -0.466603 -0.479085 -0.419173 -0.00000 2.14105242e+00 3.52782218e+00 -1.47723532e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4420 8.9668 -3.7548 11.1408 -71.2901 -72.8118 -65.8040 3.3446 -4.6994 6.6447 -1.3215 -2.8432 4.1646 3.3446 -4.6994 6.6447 63.9172 59.9301 8.5425 21.6140 30.0271 -50.5510 -19.7069 13.9570 10.7545 -8.4087 -1296.3947 -1070.8568 -561.2354 -56.9765 -108.0080 145.3052 47.7770 11.9170 25.2933 -390.6733 -318.3325 -295.3481 30.0266 -50.3955 11.9201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0745932 8.474E-9 2.191E-5 -1.0496226,6.2158519,-5.1662294,-0.8529755,3.5524021,1.9352051 C01 [X(B1F3H14O7)] 2.3435695 -0.0963483 3.7027365 0.000046492 0.000004068 -0.000004101 -0.000030852 0.000040675 -0.000001690 0.000025216 -0.000006595 0.000000126 -0.000004582 -0.000001388 0.000020012 0.000003573 0.000029099 0.000041136 0.000006257 -0.000007039 0.000001287 0.000034590 -0.000035224 -0.000009690 -0.000038513 -0.000011505 -0.000011682 -0.000000570 -0.000006285 -0.000005671 -0.000002861 0.000028947 0.000005406 -0.000008168 -0.000038943 -0.000036495 -0.000000443 0.000003923 0.000024539 -0.000022695 -0.000010912 -0.000037326 -0.000011942 0.000024055 -0.000003619 0.000009053 -0.000036027 0.000014977 0.000012848 0.000021981 -0.000005816 0.000002115 -0.000000670 0.000004590 -0.000017487 -0.000042720 -0.000036055 -0.000034972 0.000029391 -0.000046136 0.000038103 -0.000007106 0.000043432 0.000005010 -0.000008944 0.000018979 0.000005753 0.000025654 0.000017939 0.000000534 0.000011277 0.000001538 0.000010635 -0.000010198 0.000001419 -0.000027097 0.000004484 0.000002900 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5527,1.4674,1.4467;1.1259,.6549,1.6412;.9877,2.01,.6788;2.3551,-.8875,2.5985;1.3991,.7957,-2.2774;1.7814,.0464,-1.7666;-1.6499,.3281,.7213;-.3402,1.0924,1.1316;.4381,.7095,-2.1633;-2.4291,.8306,.9903;1.7433,-.7966,1.8566;.9198,-1.2906,2.0996;2.5355,-1.245,-.7909;2.27,-1.1244,.144;2.1219,-2.0749,-1.0591;1.5939,2.7721,-.4598;2.5136,3.0011,-.2728;1.619,2.098,-1.1887;-.7283,-1.7886,2.3411;-1.1563,-1.0961,1.7964;-.9061,-2.6147,1.8741;-1.7425,-.1438,-.6589;-1.3474,.8805,-1.5807;-.857,-1.23,-.8133;-3.0599,-.5375,-.9764; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF177 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5527,1.4674,1.4467;1.1259,.6549,1.6412;.9877,2.01,.6788;2.3551,-.8875,2.5985;1.3991,.7957,-2.2774;1.7814,.0464,-1.7666;-1.6499,.3281,.7213;-.3402,1.0924,1.1316;.4381,.7095,-2.1633;-2.4291,.8306,.9903;1.7433,-.7966,1.8566;.9198,-1.2906,2.0996;2.5355,-1.245,-.7909;2.27,-1.1244,.144;2.1219,-2.0749,-1.0591;1.5939,2.7721,-.4598;2.5136,3.0011,-.2728;1.619,2.098,-1.1887;-.7283,-1.7886,2.3411;-1.1563,-1.0961,1.7964;-.9061,-2.6147,1.8741;-1.7425,-.1438,-.6589;-1.3474,.8805,-1.5807;-.857,-1.23,-.8133;-3.0599,-.5375,-.9764; Optimization 7H2O-BF3/ CONF177 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF177/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 12 14 19 14 15 17 18 20 21 23 24 25 1.0132 1.036 1.0185 1.592 1.4983 0.9659 0.9841 0.9716 1.7116 1.7856 1.5709 0.9653 1.4615 0.9906 1.8215 1.7386 0.9793 0.9653 0.966 0.9932 0.9795 0.9655 1.4335 1.4099 1.4112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 2 4 4 12 6 6 14 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 14 12 14 14 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.947 105.0721 109.3673 104.8199 101.4931 96.8859 110.2951 117.1626 112.3392 115.8061 99.5246 98.5709 106.9226 121.4771 112.4171 108.5485 106.7991 104.7657 111.0206 102.8697 106.1968 97.724 110.6347 104.805 111.0442 108.2037 111.2013 107.8793 108.1784 110.2856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 11 11 5 1 1 5 1 11 11 5 2 3 6 8 12 14 18 2 3 6 8 12 14 18 11 16 13 7 19 13 16 11 16 13 7 19 13 16 5 6 1 5 8 16 2 5 6 1 5 8 16 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.6687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8008 178.448 180.8199 164.8346 176.5224 171.2603 192.3764 178.8182 182.9338 172.2784 178.9136 180.5248 187.7366 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 3 8 8 8 2 2 8 8 9 9 18 18 6 6 9 9 8 8 8 10 10 10 2 2 4 4 12 12 2 2 4 4 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 7 7 7 7 11 11 11 11 11 11 16 16 16 16 13 13 13 13 16 16 16 16 22 22 22 22 22 22 13 13 13 13 13 13 19 19 19 19 19 19 10 22 10 22 4 12 14 4 12 14 17 18 17 18 14 15 14 15 3 17 3 17 23 24 25 23 24 25 6 15 6 15 6 15 20 21 20 21 20 21 145.6942 -81.6879 -98.6099 34.008 101.7631 -145.3233 -31.7349 -143.6479 -30.7343 82.8542 -54.958 58.1966 -168.8305 -55.6759 -60.0764 52.7463 40.0236 152.8463 -48.7629 66.9475 56.9626 172.6729 -46.3303 71.8866 -166.8465 82.8921 -158.8911 -37.6242 -11.3553 -124.8648 -138.1842 108.3062 92.2445 -21.2651 27.1026 134.3026 145.6771 -107.1229 -72.2107 34.9893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00122 0.00134 0.00172 0.00249 0.00299 0.00355 0.00452 0.00544 0.00711 0.00758 0.00922 0.01001 0.01009 0.01144 0.01155 0.01250 0.01280 0.01459 0.01500 0.01589 0.01719 0.01857 0.01908 0.02234 0.02299 0.02440 0.02553 0.02780 0.03116 0.03360 0.03557 0.03802 0.04509 0.04678 0.05148 0.05521 0.06032 0.06685 0.06998 0.07253 0.07654 0.09173 0.09791 0.11003 0.14404 0.15511 0.18413 0.19455 0.26144 0.27900 0.32743 0.35019 0.35913 0.36734 0.38812 0.41972 0.43407 0.44559 0.45064 0.47106 0.49136 0.52358 0.52409 0.52492 0.52580 0.52683 0.75405 0.87372 Angle between quadratic step and forces= 62.93 degrees. 1 2 3 0.00142912 0.00000314 0.00000000 0.00000307 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.91472 1.95774 1.92461 3.00844 2.83134 1.82534 1.85974 1.83600 3.23449 3.37424 2.96862 1.82423 2.76186 1.87195 3.44217 3.28549 1.85059 1.82419 1.82553 1.87679 1.85107 1.82447 2.70898 2.66434 2.66678 1.90148 1.83385 1.90882 1.82945 1.77139 1.69098 1.92501 2.04487 1.96069 2.02120 1.73703 1.72039 1.86615 2.12018 1.96205 1.89453 1.86400 1.82851 1.93767 1.79541 1.85348 1.70561 1.93094 1.82919 1.93809 1.88851 1.94083 1.88285 1.88807 1.92485 3.10090 3.12066 3.11451 3.15590 2.87691 3.08090 2.98906 3.35760 3.12097 3.19280 3.00683 3.12263 3.15075 3.27662 2.54284 -1.42572 -1.72107 0.59355 1.77610 -2.53637 -0.55388 -2.50713 -0.53641 1.44608 -0.95920 1.01572 -2.94665 -0.97173 -1.04853 0.92060 0.69854 2.66767 -0.85107 1.16845 0.99418 3.01371 -0.80862 1.25466 -2.91202 1.44674 -2.77317 -0.65667 -0.19819 -2.17930 -2.41177 1.89030 1.60997 -0.37115 0.47303 2.34402 2.54254 -1.86965 -1.26032 0.61068 -0.00003 -0.00000 0.00002 0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00005 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00000 0.00000 -0.00003 0.00002 -0.00003 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00022 0.00029 0.00216 -0.00074 0.00003 0.00006 -0.00001 -0.00296 -0.00119 -0.00110 0.00005 -0.00001 -0.00002 0.00023 -0.00015 0.00002 0.00001 -0.00001 0.00032 -0.00012 -0.00000 -0.00003 0.00002 0.00007 0.00021 -0.00031 0.00020 0.00007 0.00233 0.00085 -0.00127 -0.00010 -0.00012 -0.00120 -0.00010 -0.00052 -0.00027 0.00051 0.00146 -0.00136 0.00573 0.00003 -0.00010 -0.00103 0.00021 -0.00064 0.00011 0.00029 0.00001 -0.00008 -0.00004 0.00007 -0.00000 0.00003 0.00012 -0.00005 -0.00075 0.00039 0.00040 0.00106 0.00057 0.00038 -0.00083 0.00080 -0.00033 -0.00058 -0.00023 -0.00001 0.00091 -0.00051 0.00112 -0.00030 -0.00028 -0.00111 0.00027 -0.00020 -0.00103 0.00035 -0.00081 -0.00105 -0.00060 -0.00084 -0.00153 0.00072 -0.00001 0.00224 0.00080 0.00042 0.00133 0.00096 0.00056 0.00060 0.00057 -0.00152 -0.00148 -0.00151 -0.00062 -0.00672 0.00094 -0.00516 -0.00049 -0.00659 0.00028 0.00032 -0.00101 -0.00097 0.00068 0.00071 -0.00040 0.00022 0.00029 0.00216 -0.00074 0.00003 0.00006 -0.00001 -0.00296 -0.00119 -0.00110 0.00005 -0.00001 -0.00002 0.00023 -0.00015 0.00002 0.00001 -0.00001 0.00032 -0.00012 -0.00000 -0.00003 0.00002 0.00007 0.00021 -0.00031 0.00020 0.00007 0.00233 0.00085 -0.00127 -0.00010 -0.00012 -0.00120 -0.00010 -0.00052 -0.00027 0.00051 0.00146 -0.00136 0.00573 0.00003 -0.00010 -0.00103 0.00021 -0.00064 0.00011 0.00029 0.00001 -0.00008 -0.00004 0.00007 -0.00000 0.00003 0.00012 -0.00005 -0.00075 0.00039 0.00040 0.00106 0.00057 0.00038 -0.00083 0.00080 -0.00033 -0.00058 -0.00023 -0.00001 0.00091 -0.00051 0.00112 -0.00030 -0.00028 -0.00111 0.00027 -0.00020 -0.00103 0.00035 -0.00081 -0.00105 -0.00060 -0.00084 -0.00153 0.00072 -0.00001 0.00224 0.00080 0.00042 0.00133 0.00096 0.00056 0.00060 0.00057 -0.00152 -0.00148 -0.00151 -0.00062 -0.00672 0.00094 -0.00516 -0.00049 -0.00659 0.00028 0.00032 -0.00101 -0.00097 0.00068 0.00071 1.91432 1.95797 1.92490 3.01060 2.83061 1.82537 1.85980 1.83599 3.23153 3.37305 2.96752 1.82429 2.76184 1.87193 3.44240 3.28534 1.85061 1.82420 1.82552 1.87710 1.85095 1.82446 2.70895 2.66436 2.66685 1.90170 1.83355 1.90902 1.82952 1.77372 1.69182 1.92374 2.04477 1.96057 2.02000 1.73693 1.71987 1.86588 2.12069 1.96351 1.89317 1.86972 1.82853 1.93757 1.79439 1.85370 1.70496 1.93105 1.82948 1.93810 1.88843 1.94079 1.88292 1.88807 1.92488 3.10102 3.12061 3.11376 3.15629 2.87730 3.08195 2.98962 3.35799 3.12014 3.19360 3.00649 3.12205 3.15053 3.27661 2.54375 -1.42623 -1.71995 0.59325 1.77582 -2.53748 -0.55361 -2.50733 -0.53745 1.44643 -0.96000 1.01467 -2.94724 -0.97257 -1.05006 0.92131 0.69853 2.66991 -0.85028 1.16887 0.99552 3.01467 -0.80806 1.25526 -2.91145 1.44522 -2.77465 -0.65817 -0.19881 -2.18603 -2.41083 1.88514 1.60948 -0.37773 0.47331 2.34434 2.54154 -1.87062 -1.25964 0.61139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000014 0.008926 0.001429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.773570e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.4719126109 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0263892216 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.013226 0.000000 1.035993 1.667803 0.000000 3.181347 2.192334 3.735041 0.000000 3.877736 3.930615 3.222283 5.246105 0.000000 3.722211 3.523225 3.235123 4.500632 0.984131 0.000000 2.583773 2.942493 3.128511 4.587134 4.302002 4.247738 0.000000 1.018462 1.612627 1.676410 3.651895 3.838536 3.740993 1.570925 0.000000 3.690504 3.866523 3.173472 5.375868 0.971568 1.549706 3.581346 3.407125 0.000000 3.082950 3.618311 3.627940 5.331613 5.033241 5.093485 0.965341 2.109902 4.263815 0.000000 2.590661 1.592000 3.136103 0.965927 4.443358 3.720144 3.750739 2.904299 4.486762 4.561463 0.000000 2.857963 2.009389 3.594076 1.572045 4.872440 4.180648 3.335233 2.864161 4.733382 4.116454 0.990594 0.000000 4.036843 3.392901 3.892426 3.413035 2.768639 1.785571 4.720115 4.174826 3.178446 5.668137 2.799609 3.311786 0.000000 3.371103 2.591667 3.428581 2.467461 3.210637 2.293416 4.220104 3.564123 3.470228 5.159432 1.821517 2.382308 0.979291 0.000000 4.614094 3.966782 4.581852 3.852612 3.201088 2.261952 4.813593 4.570841 3.436161 5.775183 3.205996 3.469523 0.965318 1.540362 0.000000 2.534027 3.019238 1.498282 4.829630 2.692184 3.028595 4.229766 3.015802 2.914131 4.696453 4.257173 4.848795 4.139220 4.000557 4.912375 0.000000 3.025604 3.330749 2.053393 4.836420 3.181912 3.390869 5.046626 3.709455 3.623981 5.544048 4.421565 5.156314 4.277649 4.153681 5.151494 0.966029 0.000000 2.912098 3.214660 1.973339 4.878324 1.711621 2.137619 4.179332 3.199027 2.066964 4.768784 4.203310 4.773339 3.489076 3.547350 4.205094 0.993152 1.566779 0.000000 3.611486 3.146240 4.487471 3.222682 5.703945 5.151649 2.820226 3.148593 5.281150 3.402572 2.707022 1.738606 4.556087 3.776088 4.445994 5.834232 6.346995 5.751130 0.000000 3.100703 2.880673 3.936129 3.607845 5.167601 4.757118 1.851421 2.428399 4.634745 2.445769 2.915648 2.107140 4.510621 3.804063 4.456229 5.255169 5.876781 5.178331 0.979543 0.000000 4.355977 3.856606 5.138371 3.760725 5.846292 5.249635 3.246918 3.822814 5.399753 3.869220 3.213257 2.266707 4.563210 3.911756 4.250070 6.380816 6.916707 6.161687 0.965466 1.541086 0.000000 3.506755 3.762413 3.725845 5.287137 3.656737 3.698831 1.461511 2.588452 2.783219 2.034797 4.347932 4.001570 4.419463 4.207920 4.338526 4.435509 5.306018 4.075062 3.568456 2.697905 3.636078 0.000000 3.622153 4.067993 3.440008 5.856629 2.834774 3.243474 2.386563 2.900973 1.885944 2.789654 4.917325 4.837249 4.496540 4.481088 4.587234 3.672328 4.595107 3.230437 4.784139 3.917638 4.934260 1.433529 0.000000 3.790958 3.675519 4.015871 4.698460 3.367091 3.082162 2.326220 3.072966 2.694750 3.157560 3.752048 3.412630 3.392693 3.272019 3.106154 4.706318 5.436561 4.165063 3.206038 2.630153 3.023511 1.409907 2.298668 0.000000 4.789786 5.078828 5.060876 6.498049 4.832497 4.940082 2.370501 3.807447 3.898730 2.477351 5.582464 5.086006 5.643077 5.477977 5.405709 5.734012 6.639375 5.374361 4.243489 3.409380 4.132684 1.411200 2.304071 2.314942 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9521,.5576,-1.8264;1.2432,1.2659,-1.1629;1.5454,-.2827,-1.7033;1.9206,3.1187,-.2066;1.6077,-1.9667,1.0432;1.7318,-1.0699,1.4291;-1.4831,.1638,-1.0581;-.0079,.3337,-1.5707;.6654,-2.0087,.8101;-2.0729,-.036,-1.7957;1.3785,2.3461,-.0013;.439,2.6568,.0439;2.0347,.5718,2.0625;1.8049,1.2215,1.3668;1.3891,.7238,2.7639;2.3752,-1.513,-1.497;3.3176,-1.3098,-1.5585;2.2022,-1.7396,-.5457;-1.2859,2.812,-.1084;-1.4704,1.9095,-.4416;-1.7029,2.8438,.7618;-1.6953,-.7279,.0803;-.9888,-1.9629,-.0945;-1.1865,-.0976,1.2343;-3.0649,-1.0241,.2482; 0.7094160 0.5944259 0.4746085 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.39D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074593183135 -860.074593183 1 8.572715120811e+02 -3.666437265550e+03 1.135634482434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.50D+01 9.60D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.67D+00 1.31D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.45D-02 1.85D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.96D-05 9.28D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.65D-07 3.98D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.82D-10 1.25D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.66D-13 3.50D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.41D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.857 -0.616 94.452 -0.650 1.846 91.358 90.683 0.281 88.212 -0.723 2.041 86.394 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4304.700S Tue Apr 25 16:18:25 2023 -24.64101 -24.63815 -24.63758 -19.17804 -19.14280 -19.13694 -19.13077 -19.12991 -19.12608 -19.11939 -6.85351 -1.19421 -1.15030 -1.14955 -1.08275 -1.03325 -1.02713 -1.01952 -1.01455 -1.00786 -1.00101 -0.58213 -0.57587 -0.57205 -0.55008 -0.54369 -0.53829 -0.53404 -0.53153 -0.52198 -0.49809 -0.49283 -0.44774 -0.43184 -0.42884 -0.41824 -0.41161 -0.40817 -0.40432 -0.39459 -0.38918 -0.38388 -0.37974 -0.36687 -0.36217 -0.34475 -0.33808 -0.33119 -0.32816 -0.32374 -0.32075 -0.00521 0.02167 0.02596 0.03052 0.06220 0.06388 0.07219 0.09499 0.10272 0.11718 0.12754 0.13065 0.13711 0.13808 0.14249 0.15165 0.15455 0.16245 0.17206 0.17278 0.18509 0.18687 0.19923 0.20412 0.20569 0.22004 0.22141 0.23455 0.23711 0.24020 0.24540 0.24895 0.25679 0.26198 0.26756 0.27378 0.27973 0.28242 0.28432 0.28764 0.29064 0.29472 0.30278 0.30488 0.31541 0.32064 0.33193 0.33895 0.34230 0.36358 0.37263 0.38032 0.40154 0.40624 0.41665 0.44463 0.45480 0.46570 0.48636 0.48986 0.50111 0.51217 0.52119 0.53561 0.53908 0.54549 0.56089 0.56574 0.57670 0.58311 0.58818 0.60245 0.61502 0.62408 0.64157 0.66397 0.68303 0.69193 0.72075 0.77161 0.93440 0.94104 0.95510 0.95789 0.97176 0.98285 0.99141 1.00319 1.01013 1.02694 1.03324 1.04477 1.05006 1.06738 1.07364 1.09125 1.09535 1.10765 1.12263 1.12513 1.16104 1.16326 1.18209 1.20535 1.21937 1.24737 1.27668 1.28492 1.30420 1.31082 1.31778 1.32268 1.33907 1.34743 1.35882 1.36600 1.37070 1.38494 1.39533 1.39955 1.41249 1.42370 1.44046 1.45460 1.47018 1.47330 1.48560 1.49385 1.49792 1.50914 1.51889 1.54347 1.55794 1.56407 1.57404 1.60564 1.62834 1.64209 1.65537 1.69659 1.70010 1.71015 1.73509 1.74260 1.76999 1.80594 1.82135 1.86962 1.89647 1.96558 2.00727 2.01734 2.03095 2.04271 2.04635 2.05925 2.11141 2.13935 2.17609 2.22188 2.25616 2.28463 2.30385 2.32092 2.34778 2.37652 2.39187 2.42001 2.48166 2.49489 2.59156 2.61334 2.62634 2.65696 2.70033 2.70820 2.71427 2.72769 2.74540 2.76482 2.80294 2.82447 2.84979 2.88456 3.06668 3.08374 3.10101 3.10581 3.11578 3.13229 3.13594 3.15025 3.16186 3.17400 3.18563 3.20189 3.20403 3.26387 3.29146 3.30114 3.31376 3.33371 3.34837 3.35113 3.50817 3.52439 3.68069 3.69826 3.70864 3.72503 3.74895 3.78818 3.80776 3.81151 3.82887 3.83836 3.84718 3.86817 3.87725 3.88951 3.90222 3.91351 3.92212 3.93183 3.93998 3.94320 3.96401 3.97601 4.09814 4.23047 4.24589 4.36487 4.64626 4.66433 4.96993 5.00955 5.01997 5.03437 5.04106 5.07836 5.14823 5.31446 5.37458 5.39183 5.41430 5.44308 5.44864 5.55287 5.64088 5.65503 5.67574 5.68505 5.70429 5.71169 5.77920 6.30945 6.34605 6.35412 6.39199 6.42528 6.45567 6.49055 6.58706 6.62263 14.54917 49.85713 49.89458 49.90437 49.91999 49.93667 49.95149 49.97513 66.83302 66.84630 66.85946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.687587 0.478040 0.547263 0.361087 -0.712264 0.397314 -0.852429 0.508591 0.309239 0.353589 -0.769922 0.435468 -0.690417 0.402564 0.297383 -0.757830 0.339168 0.427016 -0.684063 0.378566 0.309321 0.974762 -0.466603 -0.479085 -0.419173 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.846308 -0.005711 -0.498840 0.026633 0.009530 0.008354 0.003825 0.974762 -0.466603 -0.479085 -0.419173 -0.00000 2.14105265e+00 3.52782163e+00 -1.47723442e+00 9.58572251e+01 -6.15876684e-01 9.44515862e+01 -6.49672479e-01 1.84599475e+00 9.13581392e+01 -13.7971 -0.0009 -0.0008 -0.0007 7.1886 11.6868 31.1189 36.5757 47.2057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4511 35.7096 46.9677 60.5271 71.0597 72.7173 75.6151 96.6137 120.6294 147.5674 161.6665 180.6125 212.1330 225.1913 241.1978 246.4952 257.7488 264.7639 274.0792 315.8520 324.7602 343.2438 356.9501 362.5530 365.8023 385.4239 416.1090 456.8511 475.4376 489.4584 498.2814 509.9772 521.2597 630.3655 660.5603 682.0564 733.7530 745.2495 774.5948 825.7491 877.6054 916.8143 931.7114 943.4001 992.7719 1027.3417 1148.5441 1329.4075 1592.7011 1617.2366 1624.0690 1627.5914 1640.9616 1688.9826 1744.9169 2425.2732 2761.9549 2911.3791 3226.9751 3286.2357 3413.1502 3520.4836 3525.9125 3696.8482 3816.6126 3819.5718 3820.0515 3827.2536 3830.1888 7.0874 7.4556 6.9120 5.8424 7.0867 5.2465 6.5455 6.9288 7.0909 6.7491 5.6308 5.5580 6.4101 5.1342 4.3378 4.7529 1.1714 1.6559 1.8442 4.9113 1.7611 1.8327 1.2876 1.3612 1.6964 1.6910 1.1947 1.1587 1.1359 3.5266 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-0.000007078 0.000001323 0.000034614 -0.000035232 -0.000009702 -0.000038633 -0.000011568 -0.000011736 -0.000000603 -0.000006277 -0.000005661 -0.000002857 0.000028945 0.000005407 -0.000008223 -0.000038945 -0.000036452 -0.000000365 0.000003959 0.000024520 -0.000022741 -0.000010937 -0.000037294 -0.000011927 0.000024045 -0.000003683 0.000009081 -0.000035988 0.000014996 0.000012778 0.000022019 -0.000005784 0.000002170 -0.000000663 0.000004614 -0.000017494 -0.000042790 -0.000036097 -0.000034947 0.000029386 -0.000045995 0.000038068 -0.000006990 0.000043343 0.000005006 -0.000009042 0.000018927 0.000005738 0.000025690 0.000017964 0.000000533 0.000011264 0.000001543 0.000010648 -0.000010210 0.000001413 -0.000027089 0.000004481 0.000002901 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5527,1.4674,1.4467;1.1259,.6549,1.6412;.9877,2.01,.6788;2.3551,-.8875,2.5985;1.3991,.7957,-2.2774;1.7814,.0464,-1.7666;-1.6499,.3281,.7213;-.3402,1.0924,1.1316;.4381,.7095,-2.1633;-2.4291,.8306,.9903;1.7433,-.7966,1.8566;.9198,-1.2906,2.0996;2.5355,-1.245,-.7909;2.27,-1.1244,.144;2.1219,-2.0749,-1.0591;1.5939,2.7721,-.4598;2.5136,3.0011,-.2728;1.619,2.098,-1.1887;-.7283,-1.7886,2.3411;-1.1563,-1.0961,1.7964;-.9061,-2.6147,1.8741;-1.7425,-.1438,-.6589;-1.3474,.8805,-1.5807;-.857,-1.23,-.8133;-3.0599,-.5375,-.9764; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5527,1.4674,1.4467;1.1259,.6549,1.6412;.9877,2.01,.6788;2.3551,-.8875,2.5985;1.3991,.7957,-2.2774;1.7814,.0464,-1.7666;-1.6499,.3281,.7213;-.3402,1.0924,1.1316;.4381,.7095,-2.1633;-2.4291,.8306,.9903;1.7433,-.7966,1.8566;.9198,-1.2906,2.0996;2.5355,-1.245,-.7909;2.27,-1.1244,.144;2.1219,-2.0749,-1.0591;1.5939,2.7721,-.4598;2.5136,3.0011,-.2728;1.619,2.098,-1.1887;-.7283,-1.7886,2.3411;-1.1563,-1.0961,1.7964;-.9061,-2.6147,1.8741;-1.7425,-.1438,-.6589;-1.3474,.8805,-1.5807;-.857,-1.23,-.8133;-3.0599,-.5375,-.9764; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF177 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.4719126109 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0263892216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.013226 0.000000 1.035993 1.667803 0.000000 3.181347 2.192334 3.735041 0.000000 3.877736 3.930615 3.222283 5.246105 0.000000 3.722211 3.523225 3.235123 4.500632 0.984131 0.000000 2.583773 2.942493 3.128511 4.587134 4.302002 4.247738 0.000000 1.018462 1.612627 1.676410 3.651895 3.838536 3.740993 1.570925 0.000000 3.690504 3.866523 3.173472 5.375868 0.971568 1.549706 3.581346 3.407125 0.000000 3.082950 3.618311 3.627940 5.331613 5.033241 5.093485 0.965341 2.109902 4.263815 0.000000 2.590661 1.592000 3.136103 0.965927 4.443358 3.720144 3.750739 2.904299 4.486762 4.561463 0.000000 2.857963 2.009389 3.594076 1.572045 4.872440 4.180648 3.335233 2.864161 4.733382 4.116454 0.990594 0.000000 4.036843 3.392901 3.892426 3.413035 2.768639 1.785571 4.720115 4.174826 3.178446 5.668137 2.799609 3.311786 0.000000 3.371103 2.591667 3.428581 2.467461 3.210637 2.293416 4.220104 3.564123 3.470228 5.159432 1.821517 2.382308 0.979291 0.000000 4.614094 3.966782 4.581852 3.852612 3.201088 2.261952 4.813593 4.570841 3.436161 5.775183 3.205996 3.469523 0.965318 1.540362 0.000000 2.534027 3.019238 1.498282 4.829630 2.692184 3.028595 4.229766 3.015802 2.914131 4.696453 4.257173 4.848795 4.139220 4.000557 4.912375 0.000000 3.025604 3.330749 2.053393 4.836420 3.181912 3.390869 5.046626 3.709455 3.623981 5.544048 4.421565 5.156314 4.277649 4.153681 5.151494 0.966029 0.000000 2.912098 3.214660 1.973339 4.878324 1.711621 2.137619 4.179332 3.199027 2.066964 4.768784 4.203310 4.773339 3.489076 3.547350 4.205094 0.993152 1.566779 0.000000 3.611486 3.146240 4.487471 3.222682 5.703945 5.151649 2.820226 3.148593 5.281150 3.402572 2.707022 1.738606 4.556087 3.776088 4.445994 5.834232 6.346995 5.751130 0.000000 3.100703 2.880673 3.936129 3.607845 5.167601 4.757118 1.851421 2.428399 4.634745 2.445769 2.915648 2.107140 4.510621 3.804063 4.456229 5.255169 5.876781 5.178331 0.979543 0.000000 4.355977 3.856606 5.138371 3.760725 5.846292 5.249635 3.246918 3.822814 5.399753 3.869220 3.213257 2.266707 4.563210 3.911756 4.250070 6.380816 6.916707 6.161687 0.965466 1.541086 0.000000 3.506755 3.762413 3.725845 5.287137 3.656737 3.698831 1.461511 2.588452 2.783219 2.034797 4.347932 4.001570 4.419463 4.207920 4.338526 4.435509 5.306018 4.075062 3.568456 2.697905 3.636078 0.000000 3.622153 4.067993 3.440008 5.856629 2.834774 3.243474 2.386563 2.900973 1.885944 2.789654 4.917325 4.837249 4.496540 4.481088 4.587234 3.672328 4.595107 3.230437 4.784139 3.917638 4.934260 1.433529 0.000000 3.790958 3.675519 4.015871 4.698460 3.367091 3.082162 2.326220 3.072966 2.694750 3.157560 3.752048 3.412630 3.392693 3.272019 3.106154 4.706318 5.436561 4.165063 3.206038 2.630153 3.023511 1.409907 2.298668 0.000000 4.789786 5.078828 5.060876 6.498049 4.832497 4.940082 2.370501 3.807447 3.898730 2.477351 5.582464 5.086006 5.643077 5.477977 5.405709 5.734012 6.639375 5.374361 4.243489 3.409380 4.132684 1.411200 2.304071 2.314942 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9521,.5576,-1.8264;1.2432,1.2659,-1.1629;1.5454,-.2827,-1.7033;1.9206,3.1187,-.2066;1.6077,-1.9667,1.0432;1.7318,-1.0699,1.4291;-1.4831,.1638,-1.0581;-.0079,.3337,-1.5707;.6654,-2.0087,.8101;-2.0729,-.036,-1.7957;1.3785,2.3461,-.0013;.439,2.6568,.0439;2.0347,.5718,2.0625;1.8049,1.2215,1.3668;1.3891,.7238,2.7639;2.3752,-1.513,-1.497;3.3176,-1.3098,-1.5585;2.2022,-1.7396,-.5457;-1.2859,2.812,-.1084;-1.4704,1.9095,-.4416;-1.7029,2.8438,.7618;-1.6953,-.7279,.0803;-.9888,-1.9629,-.0945;-1.1865,-.0976,1.2343;-3.0649,-1.0241,.2482; 0.7094160 0.5944259 0.4746085 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.39D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074593183118 -860.074593183 1 8.572714869851e+02 -3.666437256092e+03 1.135634498072e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT77.400S Tue Apr 25 16:18:35 2023 -24.64101 -24.63814 -24.63758 -19.17804 -19.14280 -19.13694 -19.13077 -19.12991 -19.12609 -19.11939 -6.85351 -1.19421 -1.15030 -1.14955 -1.08275 -1.03325 -1.02713 -1.01952 -1.01455 -1.00786 -1.00101 -0.58213 -0.57587 -0.57205 -0.55008 -0.54369 -0.53829 -0.53404 -0.53153 -0.52198 -0.49809 -0.49283 -0.44774 -0.43184 -0.42884 -0.41824 -0.41161 -0.40817 -0.40432 -0.39459 -0.38918 -0.38388 -0.37974 -0.36687 -0.36217 -0.34475 -0.33808 -0.33119 -0.32816 -0.32374 -0.32075 -0.00521 0.02167 0.02596 0.03052 0.06220 0.06388 0.07219 0.09499 0.10272 0.11718 0.12754 0.13065 0.13711 0.13808 0.14249 0.15165 0.15455 0.16245 0.17206 0.17278 0.18509 0.18687 0.19923 0.20412 0.20569 0.22004 0.22141 0.23455 0.23711 0.24020 0.24540 0.24895 0.25679 0.26198 0.26756 0.27378 0.27973 0.28242 0.28432 0.28764 0.29064 0.29472 0.30278 0.30488 0.31541 0.32064 0.33193 0.33895 0.34230 0.36358 0.37263 0.38032 0.40154 0.40624 0.41665 0.44463 0.45480 0.46570 0.48636 0.48986 0.50111 0.51217 0.52119 0.53561 0.53908 0.54549 0.56089 0.56574 0.57670 0.58311 0.58818 0.60245 0.61502 0.62408 0.64157 0.66397 0.68303 0.69193 0.72075 0.77161 0.93440 0.94104 0.95510 0.95789 0.97176 0.98285 0.99141 1.00319 1.01013 1.02694 1.03324 1.04477 1.05006 1.06738 1.07364 1.09125 1.09535 1.10765 1.12263 1.12513 1.16104 1.16326 1.18209 1.20535 1.21937 1.24737 1.27668 1.28492 1.30420 1.31082 1.31778 1.32268 1.33907 1.34743 1.35882 1.36600 1.37070 1.38494 1.39533 1.39955 1.41249 1.42370 1.44046 1.45460 1.47018 1.47330 1.48560 1.49385 1.49792 1.50914 1.51889 1.54347 1.55794 1.56407 1.57404 1.60564 1.62834 1.64209 1.65537 1.69659 1.70010 1.71015 1.73509 1.74260 1.76999 1.80594 1.82135 1.86962 1.89647 1.96558 2.00727 2.01734 2.03095 2.04271 2.04635 2.05925 2.11141 2.13935 2.17609 2.22188 2.25616 2.28463 2.30385 2.32092 2.34778 2.37652 2.39187 2.42001 2.48166 2.49489 2.59156 2.61334 2.62634 2.65696 2.70033 2.70820 2.71427 2.72769 2.74540 2.76482 2.80294 2.82447 2.84979 2.88456 3.06668 3.08374 3.10101 3.10581 3.11579 3.13229 3.13594 3.15025 3.16186 3.17400 3.18563 3.20189 3.20403 3.26387 3.29146 3.30114 3.31376 3.33371 3.34837 3.35113 3.50817 3.52439 3.68069 3.69826 3.70864 3.72503 3.74895 3.78818 3.80776 3.81151 3.82887 3.83836 3.84718 3.86817 3.87725 3.88951 3.90222 3.91351 3.92212 3.93183 3.93998 3.94320 3.96401 3.97601 4.09814 4.23047 4.24589 4.36487 4.64626 4.66433 4.96993 5.00955 5.01997 5.03437 5.04106 5.07836 5.14823 5.31446 5.37458 5.39183 5.41430 5.44308 5.44864 5.55287 5.64088 5.65503 5.67574 5.68505 5.70429 5.71169 5.77920 6.30945 6.34605 6.35412 6.39199 6.42528 6.45567 6.49055 6.58706 6.62263 14.54917 49.85714 49.89458 49.90437 49.91999 49.93667 49.95149 49.97513 66.83302 66.84630 66.85946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.687586 0.478040 0.547263 0.361087 -0.712264 0.397314 -0.852429 0.508591 0.309239 0.353589 -0.769922 0.435468 -0.690417 0.402564 0.297383 -0.757829 0.339168 0.427015 -0.684062 0.378566 0.309321 0.974762 -0.466603 -0.479085 -0.419173 -0.00000 5.4420 8.9668 -3.7548 11.1408 -71.2901 -72.8118 -65.8040 3.3446 -4.6994 6.6447 -1.3215 -2.8432 4.1646 3.3446 -4.6994 6.6447 63.9172 59.9301 8.5425 21.6140 30.0271 -50.5510 -19.7069 13.9570 10.7545 -8.4087 -1296.3948 -1070.8569 -561.2354 -56.9765 -108.0079 145.3052 47.7770 11.9171 25.2933 -390.6733 -318.3325 -295.3481 30.0266 -50.3955 11.9201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF177 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0745932 RMSD=5.132e-09 Dipole=2.3435693,-0.0963481,3.702737 Quadrupole=-1.0496275,6.2158528,-5.1662253,-0.8529755,3.552403,1.9352048 PG=C01 [X(B1F3H14O7)] 0 0.5526537079 1.4674457796 1.4467321196 0 1.1258787652 0.6549019034 1.6411886259 0 0.9876509641 2.0100076705 0.6788228176 0 2.3550550403 -0.8874731071 2.5985469899 0 1.3990900336 0.7956678782 -2.2773919013 0 1.7814377217 0.046387379 -1.7666059142 0 -1.6499468835 0.3280873323 0.7212690907 0 -0.3402366766 1.0923598089 1.1315778056 0 0.4381038158 0.7094802809 -2.1632802762 0 -2.4290617678 0.8305883452 0.9902600624 0 1.7433149231 -0.7965961304 1.8565692682 0 0.9198187133 -1.2906061555 2.0996427557 0 2.5355368618 -1.244975671 -0.7909107064 0 2.2700328017 -1.1244119534 0.143960028 0 2.121870197 -2.0749179294 -1.0590781222 0 1.5939350261 2.7721004659 -0.4598095815 0 2.5136019401 3.0011242792 -0.2727996501 0 1.6190333955 2.0979907091 -1.188711056 0 -0.7283402321 -1.78862502 2.3410985314 0 -1.1562871033 -1.0960751199 1.7963597485 0 -0.9060500666 -2.614721772 1.8740778491 0 -1.7424973664 -0.1437755552 -0.6588738838 0 -1.347423119 0.8805258763 -1.5806805871 0 -0.8570492979 -1.2300438969 -0.8132791792 0 -3.059944845 -0.5375030133 -0.9763566879 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5527,1.4674,1.4467;1.1259,.6549,1.6412;.9877,2.01,.6788;2.3551,-.8875,2.5985;1.3991,.7957,-2.2774;1.7814,.0464,-1.7666;-1.6499,.3281,.7213;-.3402,1.0924,1.1316;.4381,.7095,-2.1633;-2.4291,.8306,.9903;1.7433,-.7966,1.8566;.9198,-1.2906,2.0996;2.5355,-1.245,-.7909;2.27,-1.1244,.144;2.1219,-2.0749,-1.0591;1.5939,2.7721,-.4598;2.5136,3.0011,-.2728;1.619,2.098,-1.1887;-.7283,-1.7886,2.3411;-1.1563,-1.0961,1.7964;-.9061,-2.6147,1.8741;-1.7425,-.1438,-.6589;-1.3474,.8805,-1.5807;-.857,-1.23,-.8133;-3.0599,-.5375,-.9764; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF177 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.4719126109 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0263892216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.013226 0.000000 1.035993 1.667803 0.000000 3.181347 2.192334 3.735041 0.000000 3.877736 3.930615 3.222283 5.246105 0.000000 3.722211 3.523225 3.235123 4.500632 0.984131 0.000000 2.583773 2.942493 3.128511 4.587134 4.302002 4.247738 0.000000 1.018462 1.612627 1.676410 3.651895 3.838536 3.740993 1.570925 0.000000 3.690504 3.866523 3.173472 5.375868 0.971568 1.549706 3.581346 3.407125 0.000000 3.082950 3.618311 3.627940 5.331613 5.033241 5.093485 0.965341 2.109902 4.263815 0.000000 2.590661 1.592000 3.136103 0.965927 4.443358 3.720144 3.750739 2.904299 4.486762 4.561463 0.000000 2.857963 2.009389 3.594076 1.572045 4.872440 4.180648 3.335233 2.864161 4.733382 4.116454 0.990594 0.000000 4.036843 3.392901 3.892426 3.413035 2.768639 1.785571 4.720115 4.174826 3.178446 5.668137 2.799609 3.311786 0.000000 3.371103 2.591667 3.428581 2.467461 3.210637 2.293416 4.220104 3.564123 3.470228 5.159432 1.821517 2.382308 0.979291 0.000000 4.614094 3.966782 4.581852 3.852612 3.201088 2.261952 4.813593 4.570841 3.436161 5.775183 3.205996 3.469523 0.965318 1.540362 0.000000 2.534027 3.019238 1.498282 4.829630 2.692184 3.028595 4.229766 3.015802 2.914131 4.696453 4.257173 4.848795 4.139220 4.000557 4.912375 0.000000 3.025604 3.330749 2.053393 4.836420 3.181912 3.390869 5.046626 3.709455 3.623981 5.544048 4.421565 5.156314 4.277649 4.153681 5.151494 0.966029 0.000000 2.912098 3.214660 1.973339 4.878324 1.711621 2.137619 4.179332 3.199027 2.066964 4.768784 4.203310 4.773339 3.489076 3.547350 4.205094 0.993152 1.566779 0.000000 3.611486 3.146240 4.487471 3.222682 5.703945 5.151649 2.820226 3.148593 5.281150 3.402572 2.707022 1.738606 4.556087 3.776088 4.445994 5.834232 6.346995 5.751130 0.000000 3.100703 2.880673 3.936129 3.607845 5.167601 4.757118 1.851421 2.428399 4.634745 2.445769 2.915648 2.107140 4.510621 3.804063 4.456229 5.255169 5.876781 5.178331 0.979543 0.000000 4.355977 3.856606 5.138371 3.760725 5.846292 5.249635 3.246918 3.822814 5.399753 3.869220 3.213257 2.266707 4.563210 3.911756 4.250070 6.380816 6.916707 6.161687 0.965466 1.541086 0.000000 3.506755 3.762413 3.725845 5.287137 3.656737 3.698831 1.461511 2.588452 2.783219 2.034797 4.347932 4.001570 4.419463 4.207920 4.338526 4.435509 5.306018 4.075062 3.568456 2.697905 3.636078 0.000000 3.622153 4.067993 3.440008 5.856629 2.834774 3.243474 2.386563 2.900973 1.885944 2.789654 4.917325 4.837249 4.496540 4.481088 4.587234 3.672328 4.595107 3.230437 4.784139 3.917638 4.934260 1.433529 0.000000 3.790958 3.675519 4.015871 4.698460 3.367091 3.082162 2.326220 3.072966 2.694750 3.157560 3.752048 3.412630 3.392693 3.272019 3.106154 4.706318 5.436561 4.165063 3.206038 2.630153 3.023511 1.409907 2.298668 0.000000 4.789786 5.078828 5.060876 6.498049 4.832497 4.940082 2.370501 3.807447 3.898730 2.477351 5.582464 5.086006 5.643077 5.477977 5.405709 5.734012 6.639375 5.374361 4.243489 3.409380 4.132684 1.411200 2.304071 2.314942 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9521,.5576,-1.8264;1.2432,1.2659,-1.1629;1.5454,-.2827,-1.7033;1.9206,3.1187,-.2066;1.6077,-1.9667,1.0432;1.7318,-1.0699,1.4291;-1.4831,.1638,-1.0581;-.0079,.3337,-1.5707;.6654,-2.0087,.8101;-2.0729,-.036,-1.7957;1.3785,2.3461,-.0013;.439,2.6568,.0439;2.0347,.5718,2.0625;1.8049,1.2215,1.3668;1.3891,.7238,2.7639;2.3752,-1.513,-1.497;3.3176,-1.3098,-1.5585;2.2022,-1.7396,-.5457;-1.2859,2.812,-.1084;-1.4704,1.9095,-.4416;-1.7029,2.8438,.7618;-1.6953,-.7279,.0803;-.9888,-1.9629,-.0945;-1.1865,-.0976,1.2343;-3.0649,-1.0241,.2482; 0.7094160 0.5944259 0.4746085 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.39D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074593183118 -860.074593183 1 8.572714869851e+02 -3.666437256092e+03 1.135634498072e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8144 158.66 0.0361 0.000 50 52 -0.19356 51 52 0.64228 51 53 0.13123 51 54 -0.12622 -859.787418892 2 Singlet-A 7.8506 157.93 0.0499 0.000 50 52 0.63030 50 53 0.19202 51 52 0.19953 3 Singlet-A 7.8801 157.34 0.0083 0.000 49 52 0.67527 49 54 0.10815 4 Singlet-A 7.9739 155.49 0.0881 0.000 48 52 0.67617 49 54 0.10921 5 Singlet-A 8.2724 149.88 0.0571 0.000 46 52 0.12914 47 52 0.65523 47 53 0.12454 6 Singlet-A 8.4211 147.23 0.0460 0.000 46 52 0.65320 46 53 0.12418 47 52 -0.11978 47 54 0.12886 7 Singlet-A 8.6479 143.37 0.0287 0.000 51 52 -0.19859 51 53 0.55693 51 54 -0.34703 8 Singlet-A 8.6970 142.56 0.0188 0.000 50 52 -0.23497 50 53 0.58652 50 55 0.11723 50 58 0.11263 51 54 -0.21583 9 Singlet-A 8.7426 141.82 0.0087 0.000 48 53 -0.31472 49 53 0.42400 51 53 0.20934 51 54 0.34355 10 Singlet-A 8.7638 141.47 0.0026 0.000 48 53 0.21922 49 53 -0.32002 50 53 0.19524 51 53 0.33019 51 54 0.40766 11 Singlet-A 8.8402 140.25 0.0751 0.000 45 52 0.64175 45 53 -0.11110 48 53 -0.13367 51 55 0.14543 12 Singlet-A 8.8826 139.58 0.0086 0.000 49 54 0.17928 50 54 0.65225 13 Singlet-A 8.8948 139.39 0.0153 0.000 48 52 -0.10092 48 53 0.19768 48 54 0.12146 49 52 -0.13336 49 53 0.12051 49 54 0.56970 50 54 -0.19729 14 Singlet-A 8.9189 139.01 0.0069 0.000 44 52 -0.11206 45 52 -0.13817 49 54 -0.11649 51 55 0.63540 15 Singlet-A 8.9360 138.75 0.0065 0.000 45 52 0.12711 48 53 0.46901 49 53 0.41637 49 54 -0.23973 51 55 -0.11665 16 Singlet-A 8.9779 138.10 0.0053 0.000 44 52 -0.29412 48 54 0.56092 49 54 -0.12703 49 55 0.19337 17 Singlet-A 8.9887 137.93 0.0017 0.000 44 52 0.60001 48 54 0.24939 49 55 0.10169 50 55 0.16401 18 Singlet-A 9.0032 137.71 0.0039 0.000 44 52 -0.11795 48 54 -0.15861 50 53 -0.14926 50 55 0.63100 50 57 -0.12071 19 Singlet-A 9.0469 137.05 0.0055 0.000 48 53 0.16538 48 54 -0.19807 48 55 -0.31650 49 55 0.53586 20 Singlet-A 9.0897 136.40 0.0230 0.000 46 54 0.10073 47 52 -0.19019 47 53 0.48413 47 54 -0.34171 47 55 -0.13662 47 57 0.15445 PT3551.400S Tue Apr 25 16:26:05 2023 -24.64101 -24.63814 -24.63758 -19.17804 -19.14280 -19.13694 -19.13077 -19.12991 -19.12609 -19.11939 -6.85351 -1.19421 -1.15030 -1.14955 -1.08275 -1.03325 -1.02713 -1.01952 -1.01455 -1.00786 -1.00101 -0.58213 -0.57587 -0.57205 -0.55008 -0.54369 -0.53829 -0.53404 -0.53153 -0.52198 -0.49809 -0.49283 -0.44774 -0.43184 -0.42884 -0.41824 -0.41161 -0.40817 -0.40432 -0.39459 -0.38918 -0.38388 -0.37974 -0.36687 -0.36217 -0.34475 -0.33808 -0.33119 -0.32816 -0.32374 -0.32075 -0.00521 0.02167 0.02596 0.03052 0.06220 0.06388 0.07219 0.09499 0.10272 0.11718 0.12754 0.13065 0.13711 0.13808 0.14249 0.15165 0.15455 0.16245 0.17206 0.17278 0.18509 0.18687 0.19923 0.20412 0.20569 0.22004 0.22141 0.23455 0.23711 0.24020 0.24540 0.24895 0.25679 0.26198 0.26756 0.27378 0.27973 0.28242 0.28432 0.28764 0.29064 0.29472 0.30278 0.30488 0.31541 0.32064 0.33193 0.33895 0.34230 0.36358 0.37263 0.38032 0.40154 0.40624 0.41665 0.44463 0.45480 0.46570 0.48636 0.48986 0.50111 0.51217 0.52119 0.53561 0.53908 0.54549 0.56089 0.56574 0.57670 0.58311 0.58818 0.60245 0.61502 0.62408 0.64157 0.66397 0.68303 0.69193 0.72075 0.77161 0.93440 0.94104 0.95510 0.95789 0.97176 0.98285 0.99141 1.00319 1.01013 1.02694 1.03324 1.04477 1.05006 1.06738 1.07364 1.09125 1.09535 1.10765 1.12263 1.12513 1.16104 1.16326 1.18209 1.20535 1.21937 1.24737 1.27668 1.28492 1.30420 1.31082 1.31778 1.32268 1.33907 1.34743 1.35882 1.36600 1.37070 1.38494 1.39533 1.39955 1.41249 1.42370 1.44046 1.45460 1.47018 1.47330 1.48560 1.49385 1.49792 1.50914 1.51889 1.54347 1.55794 1.56407 1.57404 1.60564 1.62834 1.64209 1.65537 1.69659 1.70010 1.71015 1.73509 1.74260 1.76999 1.80594 1.82135 1.86962 1.89647 1.96558 2.00727 2.01734 2.03095 2.04271 2.04635 2.05925 2.11141 2.13935 2.17609 2.22188 2.25616 2.28463 2.30385 2.32092 2.34778 2.37652 2.39187 2.42001 2.48166 2.49489 2.59156 2.61334 2.62634 2.65696 2.70033 2.70820 2.71427 2.72769 2.74540 2.76482 2.80294 2.82447 2.84979 2.88456 3.06668 3.08374 3.10101 3.10581 3.11579 3.13229 3.13594 3.15025 3.16186 3.17400 3.18563 3.20189 3.20403 3.26387 3.29146 3.30114 3.31376 3.33371 3.34837 3.35113 3.50817 3.52439 3.68069 3.69826 3.70864 3.72503 3.74895 3.78818 3.80776 3.81151 3.82887 3.83836 3.84718 3.86817 3.87725 3.88951 3.90222 3.91351 3.92212 3.93183 3.93998 3.94320 3.96401 3.97601 4.09814 4.23047 4.24589 4.36487 4.64626 4.66433 4.96993 5.00955 5.01997 5.03437 5.04106 5.07836 5.14823 5.31446 5.37458 5.39183 5.41430 5.44308 5.44864 5.55287 5.64088 5.65503 5.67574 5.68505 5.70429 5.71169 5.77920 6.30945 6.34605 6.35412 6.39199 6.42528 6.45567 6.49055 6.58706 6.62263 14.54917 49.85714 49.89458 49.90437 49.91999 49.93667 49.95149 49.97513 66.83302 66.84630 66.85946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.687586 0.478040 0.547263 0.361087 -0.712264 0.397314 -0.852429 0.508591 0.309239 0.353589 -0.769922 0.435468 -0.690417 0.402564 0.297383 -0.757829 0.339168 0.427015 -0.684062 0.378566 0.309321 0.974762 -0.466603 -0.479085 -0.419173 -0.00000 5.4420 8.9668 -3.7548 11.1408 -71.2901 -72.8118 -65.8040 3.3446 -4.6994 6.6447 -1.3215 -2.8432 4.1646 3.3446 -4.6994 6.6447 63.9172 59.9301 8.5425 21.6140 30.0271 -50.5510 -19.7069 13.9570 10.7545 -8.4087 -1296.3948 -1070.8569 -561.2354 -56.9765 -108.0079 145.3052 47.7770 11.9171 25.2933 -390.6733 -318.3325 -295.3481 30.0266 -50.3955 11.9201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF177 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0745932 RMSD=5.132e-09 PG=C01 [X(B1F3H14O7)] 0 0.5526537079 1.4674457796 1.4467321196 0 1.1258787652 0.6549019034 1.6411886259 0 0.9876509641 2.0100076705 0.6788228176 0 2.3550550403 -0.8874731071 2.5985469899 0 1.3990900336 0.7956678782 -2.2773919013 0 1.7814377217 0.046387379 -1.7666059142 0 -1.6499468835 0.3280873323 0.7212690907 0 -0.3402366766 1.0923598089 1.1315778056 0 0.4381038158 0.7094802809 -2.1632802762 0 -2.4290617678 0.8305883452 0.9902600624 0 1.7433149231 -0.7965961304 1.8565692682 0 0.9198187133 -1.2906061555 2.0996427557 0 2.5355368618 -1.244975671 -0.7909107064 0 2.2700328017 -1.1244119534 0.143960028 0 2.121870197 -2.0749179294 -1.0590781222 0 1.5939350261 2.7721004659 -0.4598095815 0 2.5136019401 3.0011242792 -0.2727996501 0 1.6190333955 2.0979907091 -1.188711056 0 -0.7283402321 -1.78862502 2.3410985314 0 -1.1562871033 -1.0960751199 1.7963597485 0 -0.9060500666 -2.614721772 1.8740778491 0 -1.7424973664 -0.1437755552 -0.6588738838 0 -1.347423119 0.8805258763 -1.5806805871 0 -0.8570492979 -1.2300438969 -0.8132791792 0 -3.059944845 -0.5375030133 -0.9763566879 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5527,1.4674,1.4467;1.1259,.6549,1.6412;.9877,2.01,.6788;2.3551,-.8875,2.5985;1.3991,.7957,-2.2774;1.7814,.0464,-1.7666;-1.6499,.3281,.7213;-.3402,1.0924,1.1316;.4381,.7095,-2.1633;-2.4291,.8306,.9903;1.7433,-.7966,1.8566;.9198,-1.2906,2.0996;2.5355,-1.245,-.7909;2.27,-1.1244,.144;2.1219,-2.0749,-1.0591;1.5939,2.7721,-.4598;2.5136,3.0011,-.2728;1.619,2.098,-1.1887;-.7283,-1.7886,2.3411;-1.1563,-1.0961,1.7964;-.9061,-2.6147,1.8741;-1.7425,-.1438,-.6589;-1.3474,.8805,-1.5807;-.857,-1.23,-.8133;-3.0599,-.5375,-.9764; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF177 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 813.4719126109 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0263892216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.013226 0.000000 1.035993 1.667803 0.000000 3.181347 2.192334 3.735041 0.000000 3.877736 3.930615 3.222283 5.246105 0.000000 3.722211 3.523225 3.235123 4.500632 0.984131 0.000000 2.583773 2.942493 3.128511 4.587134 4.302002 4.247738 0.000000 1.018462 1.612627 1.676410 3.651895 3.838536 3.740993 1.570925 0.000000 3.690504 3.866523 3.173472 5.375868 0.971568 1.549706 3.581346 3.407125 0.000000 3.082950 3.618311 3.627940 5.331613 5.033241 5.093485 0.965341 2.109902 4.263815 0.000000 2.590661 1.592000 3.136103 0.965927 4.443358 3.720144 3.750739 2.904299 4.486762 4.561463 0.000000 2.857963 2.009389 3.594076 1.572045 4.872440 4.180648 3.335233 2.864161 4.733382 4.116454 0.990594 0.000000 4.036843 3.392901 3.892426 3.413035 2.768639 1.785571 4.720115 4.174826 3.178446 5.668137 2.799609 3.311786 0.000000 3.371103 2.591667 3.428581 2.467461 3.210637 2.293416 4.220104 3.564123 3.470228 5.159432 1.821517 2.382308 0.979291 0.000000 4.614094 3.966782 4.581852 3.852612 3.201088 2.261952 4.813593 4.570841 3.436161 5.775183 3.205996 3.469523 0.965318 1.540362 0.000000 2.534027 3.019238 1.498282 4.829630 2.692184 3.028595 4.229766 3.015802 2.914131 4.696453 4.257173 4.848795 4.139220 4.000557 4.912375 0.000000 3.025604 3.330749 2.053393 4.836420 3.181912 3.390869 5.046626 3.709455 3.623981 5.544048 4.421565 5.156314 4.277649 4.153681 5.151494 0.966029 0.000000 2.912098 3.214660 1.973339 4.878324 1.711621 2.137619 4.179332 3.199027 2.066964 4.768784 4.203310 4.773339 3.489076 3.547350 4.205094 0.993152 1.566779 0.000000 3.611486 3.146240 4.487471 3.222682 5.703945 5.151649 2.820226 3.148593 5.281150 3.402572 2.707022 1.738606 4.556087 3.776088 4.445994 5.834232 6.346995 5.751130 0.000000 3.100703 2.880673 3.936129 3.607845 5.167601 4.757118 1.851421 2.428399 4.634745 2.445769 2.915648 2.107140 4.510621 3.804063 4.456229 5.255169 5.876781 5.178331 0.979543 0.000000 4.355977 3.856606 5.138371 3.760725 5.846292 5.249635 3.246918 3.822814 5.399753 3.869220 3.213257 2.266707 4.563210 3.911756 4.250070 6.380816 6.916707 6.161687 0.965466 1.541086 0.000000 3.506755 3.762413 3.725845 5.287137 3.656737 3.698831 1.461511 2.588452 2.783219 2.034797 4.347932 4.001570 4.419463 4.207920 4.338526 4.435509 5.306018 4.075062 3.568456 2.697905 3.636078 0.000000 3.622153 4.067993 3.440008 5.856629 2.834774 3.243474 2.386563 2.900973 1.885944 2.789654 4.917325 4.837249 4.496540 4.481088 4.587234 3.672328 4.595107 3.230437 4.784139 3.917638 4.934260 1.433529 0.000000 3.790958 3.675519 4.015871 4.698460 3.367091 3.082162 2.326220 3.072966 2.694750 3.157560 3.752048 3.412630 3.392693 3.272019 3.106154 4.706318 5.436561 4.165063 3.206038 2.630153 3.023511 1.409907 2.298668 0.000000 4.789786 5.078828 5.060876 6.498049 4.832497 4.940082 2.370501 3.807447 3.898730 2.477351 5.582464 5.086006 5.643077 5.477977 5.405709 5.734012 6.639375 5.374361 4.243489 3.409380 4.132684 1.411200 2.304071 2.314942 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9521,.5576,-1.8264;1.2432,1.2659,-1.1629;1.5454,-.2827,-1.7033;1.9206,3.1187,-.2066;1.6077,-1.9667,1.0432;1.7318,-1.0699,1.4291;-1.4831,.1638,-1.0581;-.0079,.3337,-1.5707;.6654,-2.0087,.8101;-2.0729,-.036,-1.7957;1.3785,2.3461,-.0013;.439,2.6568,.0439;2.0347,.5718,2.0625;1.8049,1.2215,1.3668;1.3891,.7238,2.7639;2.3752,-1.513,-1.497;3.3176,-1.3098,-1.5585;2.2022,-1.7396,-.5457;-1.2859,2.812,-.1084;-1.4704,1.9095,-.4416;-1.7029,2.8438,.7618;-1.6953,-.7279,.0803;-.9888,-1.9629,-.0945;-1.1865,-.0976,1.2343;-3.0649,-1.0241,.2482; 0.7094160 0.5944259 0.4746085 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 5.50D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.079991718367 -860.114861539868 -0.034869821501 -860.115021339679 -0.000159799811 -860.115181670946 -0.000160331266 -860.115190238329 -0.000008567384 -860.115191105993 -0.000000867664 -860.115191134358 -0.000000028364 -860.115191145257 -0.000000010899 -860.115191145281 -0.000000000024 -860.115191145273 0.000000000008 -860.115191145 10 8.571559885781e+02 -3.666712217810e+03 1.135984360235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1510.200S Tue Apr 25 16:29:14 2023 -24.63903 -24.63626 -24.63553 -19.17752 -19.14246 -19.13661 -19.12965 -19.12882 -19.12594 -19.11907 -6.84325 -1.19030 -1.14710 -1.14654 -1.08171 -1.03231 -1.02594 -1.01794 -1.01327 -1.00611 -0.99975 -0.58095 -0.57370 -0.56975 -0.54895 -0.54243 -0.53660 -0.53298 -0.53011 -0.51932 -0.49512 -0.48980 -0.44704 -0.43128 -0.42809 -0.41738 -0.41071 -0.40782 -0.40430 -0.39422 -0.38875 -0.38324 -0.37906 -0.36599 -0.36116 -0.34486 -0.33815 -0.33101 -0.32789 -0.32393 -0.32087 -0.00573 0.02090 0.02536 0.02970 0.06019 0.06215 0.07085 0.09236 0.10026 0.11560 0.12562 0.12601 0.13468 0.13715 0.13891 0.14816 0.15206 0.16034 0.16888 0.17005 0.18101 0.18292 0.19475 0.20103 0.20141 0.20929 0.21756 0.22619 0.23145 0.23497 0.23890 0.24302 0.24556 0.25260 0.25982 0.26469 0.27147 0.27514 0.27812 0.28124 0.28205 0.28626 0.29465 0.29935 0.30370 0.31222 0.31800 0.32602 0.32978 0.35307 0.36388 0.37574 0.38383 0.39783 0.40226 0.42355 0.42926 0.43593 0.44967 0.46149 0.46799 0.47555 0.47989 0.48695 0.49086 0.50672 0.51355 0.52190 0.52872 0.53524 0.54426 0.54855 0.56207 0.57040 0.57333 0.57599 0.58405 0.59515 0.60839 0.61287 0.62348 0.64017 0.64450 0.66211 0.67682 0.68768 0.69061 0.69719 0.71839 0.73014 0.73708 0.74984 0.76033 0.76616 0.78833 0.79485 0.80416 0.82366 0.83173 0.84535 0.85407 0.86662 0.87637 0.88739 0.89674 0.91253 0.91384 0.93482 0.93970 0.94833 0.95680 0.96209 0.97592 0.98078 0.99260 0.99823 1.00710 1.01387 1.02444 1.03174 1.03613 1.04764 1.04928 1.05884 1.06428 1.07058 1.07681 1.08781 1.09395 1.10996 1.11317 1.12553 1.13781 1.14924 1.15821 1.16389 1.16990 1.18354 1.18557 1.19570 1.20940 1.22139 1.23000 1.23788 1.24205 1.26075 1.27566 1.28142 1.29221 1.30508 1.31298 1.32392 1.32757 1.33947 1.34823 1.35006 1.35796 1.36523 1.37584 1.38589 1.40131 1.41262 1.41577 1.42742 1.43283 1.44312 1.44759 1.47044 1.48218 1.48841 1.49394 1.50924 1.51402 1.53400 1.53751 1.55148 1.56174 1.57528 1.58889 1.59377 1.60320 1.61618 1.62983 1.63666 1.65102 1.65849 1.66890 1.67424 1.69521 1.70506 1.71189 1.73648 1.75760 1.77685 1.79522 1.80799 1.82105 1.84921 1.85707 1.88806 1.89486 1.91458 1.94174 1.95174 1.98370 2.00197 2.02337 2.06318 2.09506 2.12621 2.17074 2.20060 2.21190 2.23644 2.24584 2.26656 2.29312 2.33519 2.33549 2.35486 2.37455 2.48369 2.53032 2.54658 2.59171 2.67244 2.70294 2.72199 2.73149 2.74886 2.76900 2.77607 2.78865 2.80871 2.83521 2.84133 2.85682 2.89702 2.92465 2.95232 2.96940 2.97955 2.99362 3.06529 3.12625 3.13409 3.17374 3.19356 3.22054 3.23158 3.24877 3.27011 3.27541 3.29162 3.30351 3.31792 3.34722 3.35163 3.37708 3.38715 3.39608 3.40234 3.41442 3.43406 3.44196 3.45693 3.46974 3.47271 3.48623 3.49912 3.51226 3.52833 3.55063 3.55285 3.58447 3.59987 3.60655 3.64259 3.66903 3.79425 3.80820 3.81757 3.84061 3.84587 3.89788 3.93564 3.96857 4.01916 4.03054 4.05014 4.05142 4.08592 4.09290 4.11256 4.15617 4.16524 4.19117 4.19377 4.20119 4.22096 4.24702 4.28581 4.31473 4.33352 4.35927 4.36570 4.37835 4.40724 4.43447 4.61573 4.62606 4.63867 4.65078 4.65689 4.65903 4.66906 4.67943 4.68705 4.69726 4.71191 4.71835 4.73684 4.75490 4.76313 4.78957 4.82710 4.84572 4.86326 4.87114 4.88349 4.89075 4.89571 4.90532 4.92809 4.95104 4.96946 4.98873 5.00410 5.04027 5.04963 5.05244 5.06584 5.08787 5.12293 5.12985 5.14840 5.16451 5.17184 5.18167 5.19608 5.22003 5.23928 5.25048 5.27906 5.29164 5.30234 5.31058 5.32415 5.33204 5.34234 5.36051 5.37584 5.38219 5.39467 5.41431 5.42068 5.42899 5.43472 5.44216 5.46268 5.46957 5.48567 5.49856 5.52777 5.54394 5.55814 5.58138 5.58551 5.59510 5.60516 5.61202 5.63471 5.64974 5.65762 5.68717 5.70155 5.72451 5.73802 5.76672 5.77286 5.79894 5.81855 5.86192 5.86719 5.92630 5.93428 5.94080 5.96210 6.11730 6.37514 6.45026 6.49014 6.51161 6.53323 6.57371 6.65410 6.65670 6.65902 6.66088 6.69486 6.71092 6.73233 6.73794 6.75142 6.79054 6.81582 6.87313 6.87760 6.91417 6.93754 6.94811 6.95176 6.97689 6.99432 6.99963 7.01573 7.02877 7.04735 7.06350 7.09064 7.11630 7.12999 7.13796 7.16952 7.22875 7.35055 7.37298 7.38191 7.42284 7.44477 7.66072 8.03870 8.06685 14.37078 14.37708 14.38459 14.38816 14.39570 14.39957 14.40546 14.40998 14.41589 14.42420 14.42882 14.43897 14.45029 14.45603 14.46188 14.46489 14.48925 14.51093 14.52813 14.54185 14.58675 14.66409 14.67534 14.67745 14.67821 14.68877 14.71384 14.83637 14.91195 14.97975 15.03171 15.03782 15.07513 15.07640 15.08064 16.00082 19.34204 19.34858 19.36236 19.37013 19.37384 19.39573 19.39946 19.43400 19.45107 19.47473 19.48314 19.52250 19.57603 19.62734 19.63534 49.99319 50.01861 50.03497 50.05494 50.06546 50.09470 50.17568 66.98800 67.06440 67.08111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.907562 0.597499 0.654262 0.315787 -0.820480 0.461362 -1.020172 0.649859 0.327580 0.331883 -0.834258 0.518619 -0.716848 0.446557 0.275094 -0.845856 0.305065 0.521906 -0.764683 0.448556 0.289528 1.255168 -0.479585 -0.491529 -0.517753 -0.00000 5.6038 8.8286 -3.8588 11.1462 -70.6571 -71.7402 -65.1177 3.0310 -4.4883 6.4130 -1.4854 -2.5686 4.0540 3.0310 -4.4883 6.4130 65.0711 59.3713 7.3755 21.7913 29.3225 -49.2652 -18.3552 13.2936 9.9164 -8.3795 -1290.2945 -1057.0479 -556.5125 -55.8427 -103.6784 139.5614 44.6417 11.2466 24.8762 -387.1100 -314.2291 -293.0335 28.9410 -49.2598 10.0731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF177 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1151911 RMSD=2.371e-09 Dipole=2.3837779,-0.0152145,3.6807388 Quadrupole=-1.184475,6.0702702,-4.8857952,-0.8439666,3.3146375,1.7780767 PG=C01 [X(B1F3H14O7)] 0 0.5526537079 1.4674457796 1.4467321196 0 1.1258787652 0.6549019034 1.6411886259 0 0.9876509641 2.0100076705 0.6788228176 0 2.3550550403 -0.8874731071 2.5985469899 0 1.3990900336 0.7956678782 -2.2773919013 0 1.7814377217 0.046387379 -1.7666059142 0 -1.6499468835 0.3280873323 0.7212690907 0 -0.3402366766 1.0923598089 1.1315778056 0 0.4381038158 0.7094802809 -2.1632802762 0 -2.4290617678 0.8305883452 0.9902600624 0 1.7433149231 -0.7965961304 1.8565692682 0 0.9198187133 -1.2906061555 2.0996427557 0 2.5355368618 -1.244975671 -0.7909107064 0 2.2700328017 -1.1244119534 0.143960028 0 2.121870197 -2.0749179294 -1.0590781222 0 1.5939350261 2.7721004659 -0.4598095815 0 2.5136019401 3.0011242792 -0.2727996501 0 1.6190333955 2.0979907091 -1.188711056 0 -0.7283402321 -1.78862502 2.3410985314 0 -1.1562871033 -1.0960751199 1.7963597485 0 -0.9060500666 -2.614721772 1.8740778491 0 -1.7424973664 -0.1437755552 -0.6588738838 0 -1.347423119 0.8805258763 -1.5806805871 0 -0.8570492979 -1.2300438969 -0.8132791792 0 -3.059944845 -0.5375030133 -0.9763566879