Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF101 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:.6152,2.109,.8451;.8649,1.4503,1.6;1.4054,2.1504,.1661;.3804,.351,3.1901;1.1013,.4542,-2.4328;1.3987,-.4433,-2.1643;-1.2897,1.0044,-.4816;-.1653,1.6901,.3424;.2501,.5703,-1.9901;-1.9092,1.7,-.7293;1.178,.4347,2.6546;1.234,-.4137,2.1564;1.9476,-2.0418,-1.6558;1.2086,-2.5939,-1.9302;1.8528,-1.9939,-.6897;2.4475,2.1189,-.8674;2.4676,2.982,-1.2966;2.0235,1.504,-1.5265;1.2053,-1.8056,1.115;1.1847,-2.6272,1.6172;.3133,-1.7151,.7443;-1.9627,-.1731,.0626;-3.2378,-.3232,-.4865;-1.1824,-1.309,-.2725;-2.06,-.1158,1.4588; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071896/Gau-36811.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071896/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF10 #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/ CONF101 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 12 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 12 19 14 15 17 18 20 21 24 23 24 25 1.0325 1.0427 1.0186 1.4972 1.4681 0.9643 0.9829 0.9664 1.6655 1.765 1.5535 0.9638 1.4613 0.9854 1.7387 0.9624 0.9719 0.9641 0.9962 0.9631 0.9702 1.8536 1.3964 1.4182 1.4008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 3 3 17 12 12 20 7 7 7 23 23 24 21 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 108.5504 106.484 106.0084 104.5374 105.0344 99.362 106.4357 119.4351 112.4122 106.0863 103.8732 104.6559 101.4506 102.2069 103.6965 107.9983 100.1903 105.4799 111.7754 99.746 105.0172 111.1413 107.6948 111.726 108.8747 109.4449 107.8491 119.3304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 5 1 11 5 19 1 1 5 1 11 5 19 2 3 6 8 12 18 21 2 3 6 8 12 18 21 11 16 13 7 19 16 24 11 16 13 7 19 16 24 6 9 2 5 3 4 1 6 9 2 5 3 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.7303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6466 179.0942 176.4633 173.8985 170.9699 172.5368 182.5942 180.6467 180.5867 179.0162 184.8451 184.4507 168.5766 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 9 9 18 18 6 6 9 9 8 8 8 10 10 10 2 2 4 4 12 20 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 16 16 16 16 22 22 22 22 22 22 19 19 19 19 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 14 15 14 15 3 17 3 17 23 24 25 23 24 25 20 21 20 21 22 22 21 21 21 141.7927 12.1231 -103.6586 126.6719 -173.1192 -63.6555 -60.1681 49.2956 -151.502 99.0861 95.7233 -13.6885 56.1475 -50.7759 160.0251 53.1017 -91.442 158.1833 15.3199 -95.0549 155.5842 -85.2433 33.016 29.8421 149.0145 -92.7261 -166.2561 -56.0876 -56.8176 53.3509 -2.414 116.3589 80.3186 -159.073 -40.4074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 803.3097374919 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= 1.65D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 84 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00152 0.00182 0.00262 0.00304 0.00458 0.00809 0.00928 0.01199 0.01226 0.01573 0.01765 0.01908 0.01951 0.02336 0.02584 0.02903 0.03031 0.03260 0.03687 0.03938 0.04294 0.04498 0.05320 0.05667 0.05859 0.06335 0.06554 0.06939 0.07080 0.07711 0.07898 0.07955 0.08482 0.09420 0.09826 0.10562 0.10921 0.11673 0.11912 0.13151 0.13811 0.14356 0.15710 0.17422 0.19823 0.22372 0.27319 0.29121 0.32562 0.39335 0.41204 0.43088 0.43514 0.44866 0.46997 0.49131 0.52204 0.53766 0.53938 0.54540 0.54881 0.55558 0.56722 0.56774 0.58429 0.67827 1.06272 2.11572 -7.64210563e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1.94347 1.93634 1.92602 2.88444 2.92099 1.82607 1.85680 1.84464 3.26732 3.40328 2.95757 1.82393 2.75643 1.86431 3.31611 1.82401 1.85210 1.82539 1.87511 1.82585 1.84406 3.36929 2.66340 2.70698 2.67516 1.89722 1.87255 1.84911 1.83903 1.79409 1.74206 1.90094 2.02185 1.95052 1.91053 1.83682 1.84123 1.91724 1.77959 1.83157 1.94204 1.70469 1.85005 1.98805 1.79900 1.84673 1.93968 1.88951 1.94318 1.90146 1.91080 1.87760 2.10456 3.10555 2.98733 3.08377 3.06379 3.00225 2.91724 3.00300 3.15574 3.15160 3.22854 3.13977 3.16397 3.19209 2.96657 2.65766 0.41865 -1.61993 2.42424 2.97044 -1.34628 -1.33218 0.63427 -2.68269 1.69415 1.63128 -0.27506 1.57725 -0.37014 -2.90632 1.42947 -1.61957 2.69519 0.24825 -1.72018 2.60386 -1.59172 0.46873 0.41295 2.50055 -1.72219 -2.85871 -0.85991 -0.85823 1.14057 0.01929 2.16383 1.36890 -2.80281 -0.73294 -0.00005 0.00004 -0.00007 0.00000 -0.00003 0.00005 -0.00006 0.00003 0.00000 -0.00002 0.00002 -0.00005 0.00008 0.00005 0.00000 0.00012 0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00002 0.00010 0.00002 -0.00000 0.00000 0.00010 -0.00012 -0.00002 -0.00013 0.00001 -0.00005 0.00006 0.00002 -0.00001 0.00002 0.00002 0.00015 -0.00009 0.00002 0.00012 -0.00030 0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00006 -0.00007 0.00004 -0.00003 -0.00032 -0.00018 -0.00005 -0.00005 -0.00020 -0.00002 -0.00000 0.00021 -0.00006 -0.00009 -0.00009 0.00014 -0.00001 0.00001 -0.00005 -0.00003 -0.00009 0.00007 0.00010 -0.00003 0.00000 -0.00006 0.00004 -0.00002 0.00008 0.00000 0.00000 -0.00008 -0.00009 0.00006 0.00011 0.00001 0.00005 0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00000 0.00002 -0.00011 0.00005 0.00006 0.00014 -0.00001 0.00001 -0.00003 0.00030 -0.00012 -0.00016 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00007 0.00001 0.00002 -0.00033 -0.00006 -0.00000 -0.00004 -0.00013 -0.00010 0.00005 -0.00003 0.00005 0.00008 0.00005 -0.00045 0.00000 0.00014 0.00011 0.00001 -0.00040 0.00013 0.00013 0.00019 -0.00014 0.00005 0.00017 0.00009 0.00004 0.00006 -0.00001 -0.00004 -0.00000 -0.00008 0.00007 -0.00006 0.00019 0.00022 0.00024 -0.00023 0.00009 -0.00016 -0.00012 -0.00018 0.00025 0.00005 -0.00006 0.00023 0.00009 -0.00006 0.00029 0.00054 0.00006 0.00031 -0.00037 -0.00020 -0.00036 -0.00018 -0.00014 -0.00024 -0.00002 -0.00011 0.00049 0.00040 0.00065 0.00056 -0.00009 -0.00021 -0.00010 -0.00022 -0.00065 -0.00062 -0.00056 -0.00035 -0.00032 -0.00026 0.00022 0.00035 0.00039 0.00052 -0.00032 -0.00004 0.00055 0.00062 0.00057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00011 0.00005 0.00006 0.00014 -0.00001 0.00001 -0.00003 0.00030 -0.00012 -0.00016 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00007 0.00001 0.00002 -0.00033 -0.00006 -0.00000 -0.00004 -0.00013 -0.00010 0.00005 -0.00003 0.00005 0.00008 0.00005 -0.00045 0.00000 0.00014 0.00011 0.00001 -0.00040 0.00013 0.00013 0.00019 -0.00014 0.00005 0.00017 0.00009 0.00004 0.00006 -0.00001 -0.00004 -0.00000 -0.00008 0.00007 -0.00006 0.00019 0.00022 0.00024 -0.00023 0.00009 -0.00016 -0.00012 -0.00018 0.00025 0.00005 -0.00006 0.00023 0.00009 -0.00006 0.00029 0.00054 0.00006 0.00031 -0.00037 -0.00020 -0.00036 -0.00018 -0.00014 -0.00024 -0.00002 -0.00011 0.00049 0.00040 0.00065 0.00056 -0.00009 -0.00021 -0.00010 -0.00022 -0.00065 -0.00062 -0.00056 -0.00035 -0.00032 -0.00026 0.00022 0.00035 0.00039 0.00052 -0.00032 -0.00004 0.00055 0.00062 0.00057 1.94348 1.93624 1.92607 2.88450 2.92113 1.82606 1.85681 1.84461 3.26762 3.40316 2.95741 1.82395 2.75644 1.86433 3.31611 1.82399 1.85208 1.82539 1.87504 1.82585 1.84407 3.36895 2.66333 2.70698 2.67511 1.89709 1.87245 1.84916 1.83900 1.79414 1.74215 1.90100 2.02140 1.95052 1.91067 1.83692 1.84124 1.91685 1.77972 1.83169 1.94222 1.70455 1.85011 1.98821 1.79909 1.84677 1.93975 1.88950 1.94314 1.90146 1.91072 1.87767 2.10450 3.10574 2.98755 3.08401 3.06356 3.00234 2.91708 3.00288 3.15556 3.15186 3.22859 3.13972 3.16421 3.19218 2.96651 2.65794 0.41918 -1.61987 2.42455 2.97007 -1.34648 -1.33254 0.63409 -2.68284 1.69391 1.63127 -0.27517 1.57775 -0.36973 -2.90568 1.43003 -1.61965 2.69498 0.24815 -1.72040 2.60321 -1.59233 0.46817 0.41260 2.50024 -1.72245 -2.85849 -0.85956 -0.85784 1.14109 0.01897 2.16379 1.36945 -2.80219 -0.73237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000077 0.001716 0.000449 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.421700e-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 12 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 12 19 14 15 17 18 20 21 24 23 24 25 1.0284 1.0247 1.0192 1.5264 1.5457 0.9663 0.9826 0.9761 1.729 1.8009 1.5651 0.9652 1.4586 0.9866 1.7548 0.9652 0.9801 0.966 0.9923 0.9662 0.9758 1.7829 1.4094 1.4325 1.4156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 3 3 17 12 12 20 7 7 7 23 23 24 21 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 108.7025 107.2891 105.9461 105.3685 102.7937 99.8128 108.9161 115.8432 111.7564 109.4653 105.2419 105.4949 109.8499 101.963 104.941 111.2705 97.6713 106.0003 113.9067 103.0749 105.8097 111.1356 108.2612 111.336 108.9458 109.4811 107.5783 120.5824 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 5 1 11 5 19 1 1 5 1 11 5 2 3 6 8 12 18 21 2 3 6 8 12 18 11 16 13 7 19 16 24 11 16 13 7 19 16 6 9 2 5 3 4 1 6 9 2 5 3 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.9346 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 171.1613 176.6869 175.5423 172.0163 167.1456 172.0592 180.8106 180.5736 184.9815 179.8959 181.2822 182.8933 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 3 3 3 3 8 8 2 2 8 8 9 9 18 18 6 6 9 9 8 8 8 10 10 10 2 2 4 4 12 20 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 19 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 16 16 16 16 22 22 22 22 22 22 19 19 19 19 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 14 15 14 15 3 17 3 17 23 24 25 23 24 25 20 21 20 21 22 22 21 21 152.2725 23.9867 -92.8153 138.8989 170.1938 -77.1364 -76.3286 36.3412 -153.707 97.0674 93.4656 -15.76 90.37 -21.2073 -166.5201 81.9026 -92.7943 154.4232 14.2235 -98.559 149.1904 -91.1986 26.856 23.6601 143.2711 -98.6742 -163.7922 -49.2691 -49.1731 65.35 1.105 123.9785 78.4321 -160.5895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0255148336 PCM SMD-Coulomb. 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0.7158775 0.4952221 0.4876043 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 1.64D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -1.16273463e+00 -1.17277221e+00 6.06701692e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001468076 0.000618182 -0.000038285 -0.000929153 0.001653447 -0.001766936 -0.002133676 -0.000036918 0.002827592 -0.001603427 0.000036690 0.002263944 0.001224786 0.000742517 -0.002158651 0.000768765 -0.001611544 -0.000096469 0.002345469 0.001307105 -0.002420330 -0.000650009 -0.001173179 0.000104730 -0.005064276 0.000674755 0.003043377 -0.001426742 -0.000273092 -0.000136839 0.001834699 0.000147723 0.001481085 0.000409885 -0.001664644 -0.000639359 0.002565534 0.001492190 -0.001842774 -0.002318722 -0.002798980 -0.001833148 -0.000117506 0.000176543 0.004543698 0.002148550 -0.000292956 -0.000422107 0.001110347 0.002168758 -0.001032393 0.000294613 -0.000120440 -0.000564552 0.002654333 0.001607873 -0.001452852 0.000789822 -0.002821383 0.001811223 -0.004294352 0.000970253 -0.002221762 0.005063921 0.005735853 -0.004550842 -0.009708167 -0.000471089 -0.004039354 0.006042530 -0.007148860 -0.001095059 -0.000475297 0.001081197 0.010236063 0.010236063 0.002817651 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074441450143 -860.074443586759 -0.000002136616 -860.074443598910 -0.000000012151 -860.074443604074 -0.000000005165 -860.074443604826 -0.000000000752 -860.074443604849 -0.000000000023 -860.074443605 6 8.572787814510e+02 -3.643871630802e+03 1.124420215465e+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) PT34696.100S Tue Apr 25 13:42:58 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 -0.746112 0.520282 0.531515 0.314708 -0.755276 0.422169 -0.896705 0.510756 0.352449 0.349345 -0.704003 0.427122 -0.662873 0.298226 0.366325 -0.762914 0.335853 0.447650 -0.674621 0.341016 0.329802 1.010769 -0.438553 -0.468097 -0.448831 -0.00000 -24.64599 -24.63951 -24.63589 -19.17525 -19.14180 -19.13829 -19.13434 -19.12916 -19.12546 -19.11602 -6.85443 -1.19579 -1.15417 -1.14845 -1.08014 -1.03515 -1.02523 -1.01975 -1.01530 -1.01155 -0.99668 -0.57894 -0.57375 -0.57171 -0.55247 -0.54373 -0.54003 -0.53253 -0.52979 -0.52289 -0.49773 -0.49559 -0.44802 -0.42937 -0.42334 -0.42062 -0.41434 -0.41002 -0.40232 -0.39790 -0.39249 -0.38550 -0.38257 -0.36775 -0.35933 -0.34340 -0.33597 -0.33437 -0.32844 -0.32372 -0.31856 -0.00541 0.02032 0.02767 0.02983 0.05886 0.06861 0.07837 0.08011 0.09890 0.11244 0.12302 0.12822 0.13559 0.13853 0.14213 0.14640 0.15378 0.16013 0.17080 0.17517 0.17609 0.19192 0.20195 0.20616 0.21325 0.21893 0.22384 0.22767 0.23390 0.24401 0.24557 0.24715 0.25029 0.26078 0.26816 0.27198 0.27498 0.27981 0.28542 0.28812 0.29715 0.30411 0.30710 0.31152 0.31761 0.32212 0.33327 0.33815 0.34395 0.35652 0.36268 0.37982 0.38942 0.39758 0.42287 0.43106 0.44497 0.46174 0.48179 0.49819 0.50523 0.51021 0.51738 0.52208 0.53246 0.54573 0.55162 0.55640 0.56740 0.57501 0.58047 0.59165 0.61148 0.63839 0.64681 0.65452 0.67019 0.69210 0.71216 0.79046 0.93968 0.94856 0.96054 0.96368 0.97215 0.98202 0.99208 0.99523 1.00172 1.02599 1.03638 1.04855 1.05949 1.07052 1.08215 1.09879 1.10383 1.10921 1.12224 1.14062 1.15955 1.17156 1.17805 1.21160 1.22710 1.24883 1.26314 1.27339 1.28304 1.29175 1.31265 1.32690 1.33627 1.34535 1.35048 1.35608 1.36202 1.39022 1.39717 1.40350 1.40887 1.41714 1.42478 1.43635 1.43925 1.44412 1.46461 1.48455 1.49319 1.49574 1.52372 1.53830 1.54183 1.57107 1.59813 1.60169 1.61485 1.63317 1.63763 1.66093 1.69011 1.69941 1.71834 1.76989 1.77880 1.78966 1.80603 1.85071 1.89581 1.98870 1.99673 2.00844 2.00982 2.03492 2.04795 2.07335 2.09587 2.10952 2.19559 2.21660 2.25547 2.26884 2.28664 2.30986 2.36213 2.39992 2.42018 2.43818 2.46288 2.49243 2.59496 2.60892 2.62243 2.64062 2.69955 2.70728 2.71701 2.73767 2.76979 2.78116 2.79450 2.83162 2.84982 2.86065 3.07513 3.08603 3.09195 3.10077 3.11757 3.12325 3.13948 3.14551 3.16490 3.17003 3.18194 3.19916 3.21377 3.27365 3.28376 3.29113 3.30884 3.32605 3.33750 3.34793 3.48895 3.53045 3.68002 3.69595 3.71189 3.74308 3.75600 3.78582 3.80567 3.80891 3.82171 3.83653 3.83778 3.85982 3.87823 3.89026 3.90341 3.90556 3.91652 3.93347 3.93893 3.94600 3.96648 3.97149 4.09843 4.22603 4.23665 4.36396 4.65026 4.65593 4.96437 4.98595 5.01131 5.03779 5.07201 5.07844 5.16262 5.31959 5.36933 5.38316 5.39541 5.44987 5.46704 5.56388 5.63736 5.65113 5.65660 5.66915 5.72822 5.74646 5.77213 6.31506 6.32912 6.33693 6.38986 6.40795 6.44217 6.47255 6.57438 6.64559 14.55028 49.85413 49.88614 49.89439 49.91519 49.92833 49.93758 49.97320 66.82481 66.84654 66.86047 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 -0.689363 0.518706 0.505362 0.319322 -0.765146 0.404410 -0.925075 0.512469 0.385220 0.361585 -0.719268 0.424194 -0.732053 0.317162 0.402597 -0.746702 0.336428 0.417619 -0.666596 0.341880 0.321221 1.058070 -0.443272 -0.476442 -0.462327 -0.00000 -1.35311467e+00 1.36715810e-01 -1.31058579e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4393 0.3475 -3.3312 4.8006 -99.2761 -41.6145 -67.0355 -4.7164 -5.9115 9.9447 -29.9674 27.6941 2.2732 -4.7164 -5.9115 9.9447 -23.8920 -30.4177 -46.3893 -19.0313 28.0317 -1.7948 16.1649 -11.7689 11.3541 0.7901 -1758.9208 -569.0310 -790.5329 -99.5765 -55.9498 -35.1072 69.1727 -33.9685 8.3142 -323.9467 -428.9598 -194.9520 38.7695 -41.7295 9.9437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0744436 3.006E-9 5.441E-5 -22.5771955,20.8217595,1.755436,-4.4611158,2.5553341,-6.9475374 C01 [X(B1F3H14O7)] 1.5921486 0.3194693 0.9644935 -0.000078543 -0.000194944 0.000095090 -0.000005925 0.000083591 0.000018563 0.000025332 0.000038458 -0.000056715 -0.000052817 -0.000019761 0.000041941 0.000007954 -0.000034334 -0.000002575 0.000037515 0.000063396 0.000017358 -0.000024865 0.000046345 -0.000021455 0.000090820 0.000148220 -0.000067923 -0.000018791 0.000025767 -0.000001343 0.000057115 -0.000002746 0.000014021 -0.000000632 0.000031230 -0.000030374 -0.000040414 -0.000059424 -0.000005310 -0.000026348 0.000070496 -0.000040984 -0.000008594 -0.000145900 0.000013637 -0.000000906 0.000068128 0.000034404 0.000124302 0.000000605 0.000064813 -0.000027125 -0.000002975 0.000015190 -0.000006962 -0.000052666 -0.000001467 0.000023811 -0.000035361 -0.000019936 -0.000037440 0.000027233 -0.000008116 0.000029188 -0.000018821 0.000002815 -0.000064838 -0.000019146 0.000026951 -0.000071585 0.000017808 -0.000114227 0.000021942 0.000014610 0.000037509 0.000047805 -0.000049809 -0.000011865 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:.6263,2.0715,.844;.925,1.3838,1.5479;1.3816,2.1934,.1624;.7328,.2991,3.2895;.8938,.4185,-2.3404;1.3048,-.4297,-2.0627;-1.2653,.9942,-.5452;-.1515,1.6601,.3296;.1013,.5179,-1.7793;-1.8472,1.6834,-.8888;1.3585,.3204,2.5534;1.2445,-.5407,2.0856;2.1928,-1.8821,-1.4751;1.8906,-2.6657,-1.9507;1.837,-1.9844,-.5676;2.3992,2.2224,-1.0007;2.3998,3.0803,-1.4445;1.9228,1.6,-1.6091;1.0039,-1.937,1.0503;.979,-2.7776,1.5261;.1022,-1.8014,.7028;-2.0178,-.08,.0931;-3.338,-.1365,-.3972;-1.3614,-1.3203,-.1946;-2.0429,.0742,1.5001; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF101 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:.6263,2.0715,.844;.925,1.3838,1.5479;1.3816,2.1934,.1624;.7328,.2991,3.2895;.8938,.4185,-2.3404;1.3048,-.4297,-2.0627;-1.2653,.9942,-.5452;-.1515,1.6601,.3296;.1013,.5179,-1.7793;-1.8472,1.6834,-.8888;1.3585,.3204,2.5534;1.2445,-.5407,2.0856;2.1928,-1.8821,-1.4751;1.8906,-2.6657,-1.9507;1.837,-1.9844,-.5676;2.3992,2.2224,-1.0007;2.3998,3.0803,-1.4445;1.9228,1.6,-1.6091;1.0039,-1.937,1.0503;.979,-2.7776,1.5261;.1022,-1.8014,.7028;-2.0178,-.08,.0931;-3.338,-.1365,-.3972;-1.3614,-1.3203,-.1946;-2.0429,.0742,1.5001; Optimization 7H2O-BF3/ CONF101 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/CONF101/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 12 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 12 19 14 15 17 18 20 21 24 23 24 25 1.0284 1.0247 1.0192 1.5264 1.5457 0.9663 0.9826 0.9761 1.729 1.8009 1.5651 0.9652 1.4586 0.9866 1.7548 0.9652 0.9801 0.966 0.9923 0.9662 0.9758 1.7829 1.4094 1.4325 1.4156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 3 3 17 12 12 20 7 7 7 23 23 24 21 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 108.7025 107.2891 105.9461 105.3685 102.7937 99.8128 108.9161 115.8432 111.7564 109.4653 105.2419 105.4949 109.8499 101.963 104.941 111.2705 97.6713 106.0003 113.9067 103.0749 105.8097 111.1356 108.2612 111.336 108.9458 109.4811 107.5783 120.5824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 5 1 11 5 19 1 1 5 1 11 5 19 2 3 6 8 12 18 21 2 3 6 8 12 18 21 11 16 13 7 19 16 24 11 16 13 7 19 16 24 6 9 2 5 3 4 1 6 9 2 5 3 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.9346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1613 176.6869 175.5423 172.0163 167.1456 172.0592 180.8106 180.5736 184.9815 179.8959 181.2822 182.8933 169.9719 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 9 9 18 18 6 6 9 9 8 8 8 10 10 10 2 2 4 4 12 20 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 16 16 16 16 22 22 22 22 22 22 19 19 19 19 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 14 15 14 15 3 17 3 17 23 24 25 23 24 25 20 21 20 21 22 22 21 21 21 152.2725 23.9867 -92.8153 138.8989 170.1938 -77.1364 -76.3286 36.3412 -153.707 97.0674 93.4656 -15.76 90.37 -21.2073 -166.5201 81.9026 -92.7943 154.4232 14.2235 -98.559 149.1904 -91.1986 26.856 23.6601 143.2711 -98.6742 -163.7922 -49.2691 -49.1731 65.35 1.105 123.9785 78.4321 -160.5895 -41.9944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00081 0.00139 0.00152 0.00170 0.00300 0.00527 0.00578 0.00689 0.00785 0.00851 0.00904 0.01071 0.01079 0.01177 0.01237 0.01291 0.01333 0.01402 0.01579 0.01607 0.01763 0.01887 0.01956 0.01998 0.02267 0.02483 0.02622 0.02843 0.03091 0.03217 0.03538 0.03712 0.05073 0.05546 0.05844 0.06295 0.06534 0.06807 0.06939 0.07623 0.07726 0.08491 0.09689 0.12535 0.13438 0.15635 0.18160 0.24692 0.25238 0.28083 0.34032 0.35186 0.36314 0.37562 0.38896 0.42618 0.44243 0.45382 0.45809 0.47384 0.48431 0.52378 0.52402 0.52454 0.52473 0.52747 0.71900 2.78531 Angle between quadratic step and forces= 82.29 degrees. 1 2 3 0.02577940 0.00035532 0.00000007 0.00020114 0.00002297 0.00002297 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1.94347 1.93634 1.92602 2.88444 2.92099 1.82607 1.85680 1.84464 3.26732 3.40328 2.95757 1.82393 2.75643 1.86431 3.31611 1.82401 1.85210 1.82539 1.87511 1.82585 1.84406 3.36929 2.66340 2.70698 2.67516 1.89722 1.87255 1.84911 1.83903 1.79409 1.74206 1.90094 2.02185 1.95052 1.91053 1.83682 1.84123 1.91724 1.77959 1.83157 1.94204 1.70469 1.85005 1.98805 1.79900 1.84673 1.93968 1.88951 1.94318 1.90146 1.91080 1.87760 2.10456 3.10555 2.98733 3.08377 3.06379 3.00225 2.91724 3.00300 3.15574 3.15160 3.22854 3.13977 3.16397 3.19209 2.96657 2.65766 0.41865 -1.61993 2.42424 2.97044 -1.34628 -1.33218 0.63427 -2.68269 1.69415 1.63128 -0.27506 1.57725 -0.37014 -2.90632 1.42947 -1.61957 2.69519 0.24825 -1.72018 2.60386 -1.59172 0.46873 0.41295 2.50055 -1.72219 -2.85871 -0.85991 -0.85823 1.14057 0.01929 2.16383 1.36890 -2.80281 -0.73294 -0.00005 0.00004 -0.00007 0.00000 -0.00003 0.00005 -0.00006 0.00003 0.00000 -0.00002 0.00002 -0.00005 0.00008 0.00005 0.00000 0.00012 0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00002 0.00010 0.00002 -0.00000 0.00000 0.00010 -0.00012 -0.00002 -0.00013 0.00001 -0.00005 0.00006 0.00002 -0.00001 0.00002 0.00002 0.00015 -0.00009 0.00002 0.00012 -0.00030 0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00006 -0.00007 0.00004 -0.00003 -0.00032 -0.00018 -0.00005 -0.00005 -0.00020 -0.00002 -0.00000 0.00021 -0.00006 -0.00009 -0.00009 0.00014 -0.00001 0.00001 -0.00005 -0.00003 -0.00009 0.00007 0.00010 -0.00003 0.00000 -0.00006 0.00004 -0.00002 0.00008 0.00000 0.00000 -0.00008 -0.00009 0.00006 0.00011 0.00001 0.00005 0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00032 -0.00034 0.00106 0.00002 0.00011 -0.00010 0.00008 -0.00057 -0.00038 0.00099 -0.00005 0.00030 -0.00013 0.00363 0.00014 -0.00043 0.00003 0.00019 0.00001 -0.00008 0.00188 0.00052 -0.00047 0.00003 -0.00033 0.00080 0.00049 0.00001 -0.00646 0.00042 -0.00102 0.00350 0.00041 -0.00154 -0.00335 -0.00082 0.01230 0.00210 -0.00070 -0.00152 0.00088 -0.00065 -0.00537 -0.01095 -0.00053 -0.00022 -0.00080 0.00083 0.00035 -0.00004 -0.00013 0.00702 -0.00250 0.00096 -0.00208 0.00174 -0.00065 0.00284 -0.00006 -0.00139 0.00310 0.00612 -0.00306 0.00686 -0.00020 -0.00712 -0.02768 -0.02989 -0.02734 -0.02955 0.03335 0.02999 0.03341 0.03005 0.01900 0.01920 0.01792 0.01812 -0.02526 -0.03075 -0.02782 -0.03331 -0.01483 -0.01399 -0.01551 -0.01467 0.01938 0.01918 0.01901 0.01751 0.01730 0.01713 -0.00885 -0.01986 -0.01427 -0.02527 0.00252 -0.00769 0.00379 0.00326 0.00333 -0.00039 0.00032 -0.00035 0.00105 0.00002 0.00011 -0.00010 0.00008 -0.00057 -0.00038 0.00098 -0.00005 0.00030 -0.00012 0.00364 0.00014 -0.00043 0.00003 0.00019 0.00001 -0.00008 0.00188 0.00052 -0.00048 0.00003 -0.00032 0.00075 0.00052 0.00001 -0.00646 0.00042 -0.00099 0.00344 0.00043 -0.00156 -0.00340 -0.00079 0.01229 0.00209 -0.00072 -0.00152 0.00087 -0.00065 -0.00539 -0.01098 -0.00058 -0.00021 -0.00081 0.00082 0.00037 -0.00004 -0.00014 0.00697 -0.00255 0.00097 -0.00208 0.00176 -0.00068 0.00283 -0.00011 -0.00133 0.00310 0.00612 -0.00315 0.00686 -0.00021 -0.00715 -0.02767 -0.02987 -0.02734 -0.02954 0.03337 0.02999 0.03343 0.03006 0.01898 0.01918 0.01794 0.01814 -0.02525 -0.03076 -0.02781 -0.03332 -0.01483 -0.01399 -0.01550 -0.01466 0.01939 0.01921 0.01901 0.01751 0.01732 0.01713 -0.00887 -0.01979 -0.01430 -0.02522 0.00252 -0.00769 0.00377 0.00325 0.00332 1.94308 1.93666 1.92567 2.88550 2.92101 1.82619 1.85670 1.84472 3.26675 3.40289 2.95855 1.82389 2.75673 1.86419 3.31975 1.82416 1.85167 1.82541 1.87530 1.82586 1.84398 3.37117 2.66392 2.70650 2.67518 1.89690 1.87330 1.84963 1.83904 1.78763 1.74248 1.89995 2.02529 1.95095 1.90897 1.83342 1.84045 1.92954 1.78168 1.83084 1.94051 1.70556 1.84941 1.98265 1.78801 1.84614 1.93948 1.88870 1.94400 1.90183 1.91076 1.87746 2.11153 3.10299 2.98830 3.08169 3.06555 3.00157 2.92007 3.00289 3.15441 3.15470 3.23465 3.13663 3.17083 3.19188 2.95942 2.62999 0.38878 -1.64727 2.39470 3.00381 -1.31629 -1.29876 0.66433 -2.66372 1.71332 1.64923 -0.25692 1.55201 -0.40090 -2.93413 1.39615 -1.63439 2.68121 0.23274 -1.73484 2.62326 -1.57251 0.48774 0.43046 2.51787 -1.70506 -2.86758 -0.87970 -0.87253 1.11535 0.02181 2.15614 1.37267 -2.79956 -0.72962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000077 0.077754 0.025723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.808463e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 802.1121964515 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) -0.0254900856 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.028438 0.000000 1.024669 1.668367 0.000000 3.022121 2.060737 3.713191 0.000000 3.597888 4.006489 3.106809 5.633463 0.000000 3.894312 4.058282 3.440573 5.431773 0.982576 0.000000 2.582412 3.054626 2.990822 4.379578 2.866387 3.306943 0.000000 1.019204 1.649087 1.631733 3.375693 3.124606 3.494434 1.565077 0.000000 3.093717 3.535331 2.866442 5.112633 0.976140 1.557786 1.901967 2.411607 0.000000 3.044873 3.703031 3.433667 5.102024 3.349674 3.972182 0.965184 2.088172 2.438836 0.000000 2.554364 1.526382 3.037350 0.966317 4.916828 4.676976 4.115859 3.003393 4.515742 4.897266 0.000000 2.957614 2.023583 3.345511 1.554484 4.542314 4.150223 3.946725 3.142599 4.167125 4.832429 0.986552 0.000000 4.843917 4.627306 4.466410 5.439687 2.780099 1.800936 4.593124 4.615169 3.197986 5.420177 4.666446 3.921354 0.000000 5.643636 5.437954 5.323072 6.131059 3.264643 2.314205 5.032935 5.299301 3.656030 5.832120 5.430184 4.607033 0.965225 0.000000 4.461965 4.080676 4.265433 4.616338 3.131514 2.221639 4.300855 4.247526 3.277575 5.208593 3.909174 3.078107 0.980089 1.542737 0.000000 2.563032 3.061364 1.545722 4.988164 2.704644 3.059286 3.891650 2.931176 2.965110 4.281929 4.163232 4.300365 4.136952 5.005489 4.266212 0.000000 3.065999 3.742692 2.098957 5.738029 3.186820 3.728467 4.312021 3.416596 3.458456 4.505165 4.968414 5.187305 4.966836 5.790752 5.170790 0.965952 0.000000 2.814462 3.318006 1.945078 5.206224 1.728992 2.169624 3.415092 2.839825 2.125451 3.839039 4.391196 4.323598 3.495111 4.279498 3.733615 0.992263 1.563983 0.000000 4.031575 3.358815 4.241569 3.176067 4.130084 3.471798 4.035779 3.846262 3.853319 4.999660 2.735102 1.754812 2.791789 3.212973 1.820422 4.842934 5.774619 4.519646 0.000000 4.909527 4.161780 5.170279 3.554686 5.017179 4.300947 4.853253 4.733155 4.749344 5.806872 3.285813 2.321012 3.358908 3.596040 2.397683 5.779374 6.719975 5.466560 0.966196 0.000000 3.910792 3.396593 4.229302 3.391247 3.849123 3.312963 3.353112 3.490823 3.397059 4.298542 3.083021 2.192349 3.019977 3.314546 2.157992 4.936500 5.806982 4.497648 0.975833 1.549041 0.000000 3.490615 3.594408 4.090135 4.233988 3.827299 3.976128 1.458639 2.562686 2.890332 2.025557 4.196830 3.850386 4.841125 5.112613 4.350094 5.099790 5.645092 4.609580 3.673694 4.279233 2.798170 0.000000 4.704463 4.926308 5.293072 5.509328 4.689666 4.941233 2.365719 3.729678 3.763991 2.403481 5.565275 5.227555 5.899096 6.012372 5.497719 6.232581 6.660895 5.671016 4.918296 5.413975 3.977071 1.409409 0.000000 4.066184 3.946642 4.471806 4.375660 3.565664 3.375133 2.342878 3.259054 2.833678 3.120930 4.200117 3.549319 3.819397 3.933124 3.287867 5.229005 5.922322 4.616765 2.743149 3.249926 1.782950 1.432474 2.312879 0.000000 3.397679 3.244372 4.243506 3.310147 4.846877 4.914705 2.373650 2.731796 3.943174 2.886960 3.569292 3.395325 5.533545 5.906550 4.854590 5.531821 6.119197 5.265129 3.678399 4.155185 2.958925 1.415632 2.306779 2.298011 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:-.6974,1.9296,-.9472;-.7225,1.2368,-1.7068;-1.5999,1.9183,-.4622;.0229,.2612,-3.3619;-1.4583,.1262,2.0717;-1.6674,-.7583,1.6985;.9537,1.0667,.8411;-.0099,1.6084,-.2668;-.5797,.3567,1.7142;1.3347,1.8147,1.3175;-.7532,.166,-2.7942;-.6289,-.6896,-2.3191;-2.1768,-2.2937,.907;-1.8843,-3.0472,1.4346;-1.6089,-2.3088,.1084;-2.8535,1.7593,.4281;-3.0802,2.5901,.8656;-2.4474,1.184,1.1271;-.438,-2.0809,-1.2668;-.183,-2.8898,-1.7296;.3291,-1.8369,-.7153;1.98,.1333,.3904;3.1441,.2388,1.178;1.4594,-1.1962,.5057;2.3092,.3471,-.9697; 0.7158775 0.4952221 0.4876043 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= 1.64D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074443604832 -860.074443605 1 8.572787756196e+02 -3.643871631068e+03 1.124420221563e+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= 3.48D+01 9.74D-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= 1.70D+00 1.47D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.81D-02 2.28D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.23D-04 9.24D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.29D-07 3.58D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.49D-10 1.81D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.33D-13 4.80D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.88D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.979 -0.045 93.519 -0.458 0.537 94.652 87.058 0.078 88.541 -0.389 0.529 89.064 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4018.200S Tue Apr 25 13:51:28 2023 -24.64599 -24.63951 -24.63589 -19.17525 -19.14180 -19.13829 -19.13434 -19.12916 -19.12546 -19.11602 -6.85443 -1.19579 -1.15417 -1.14845 -1.08014 -1.03515 -1.02523 -1.01975 -1.01530 -1.01155 -0.99668 -0.57894 -0.57375 -0.57171 -0.55247 -0.54373 -0.54003 -0.53253 -0.52979 -0.52289 -0.49773 -0.49559 -0.44802 -0.42937 -0.42334 -0.42062 -0.41434 -0.41002 -0.40232 -0.39790 -0.39249 -0.38550 -0.38257 -0.36775 -0.35933 -0.34340 -0.33597 -0.33437 -0.32844 -0.32372 -0.31856 -0.00541 0.02032 0.02767 0.02983 0.05886 0.06861 0.07837 0.08011 0.09890 0.11244 0.12302 0.12822 0.13559 0.13853 0.14213 0.14640 0.15378 0.16013 0.17080 0.17517 0.17609 0.19192 0.20195 0.20616 0.21325 0.21893 0.22384 0.22767 0.23390 0.24401 0.24557 0.24715 0.25029 0.26078 0.26816 0.27198 0.27498 0.27981 0.28542 0.28812 0.29715 0.30411 0.30710 0.31152 0.31761 0.32212 0.33327 0.33815 0.34395 0.35652 0.36268 0.37982 0.38942 0.39758 0.42287 0.43106 0.44497 0.46174 0.48179 0.49819 0.50523 0.51021 0.51738 0.52208 0.53246 0.54573 0.55162 0.55640 0.56740 0.57501 0.58047 0.59165 0.61148 0.63839 0.64681 0.65452 0.67019 0.69210 0.71216 0.79046 0.93968 0.94856 0.96054 0.96368 0.97215 0.98202 0.99208 0.99523 1.00172 1.02599 1.03638 1.04855 1.05949 1.07052 1.08215 1.09879 1.10383 1.10921 1.12224 1.14062 1.15955 1.17156 1.17805 1.21160 1.22710 1.24883 1.26314 1.27339 1.28304 1.29175 1.31265 1.32690 1.33627 1.34535 1.35048 1.35608 1.36202 1.39022 1.39717 1.40350 1.40887 1.41714 1.42478 1.43635 1.43925 1.44412 1.46461 1.48455 1.49319 1.49574 1.52372 1.53830 1.54183 1.57107 1.59813 1.60169 1.61485 1.63317 1.63763 1.66093 1.69011 1.69941 1.71834 1.76989 1.77880 1.78966 1.80603 1.85071 1.89581 1.98870 1.99673 2.00844 2.00982 2.03492 2.04795 2.07335 2.09587 2.10952 2.19559 2.21660 2.25547 2.26884 2.28664 2.30986 2.36213 2.39992 2.42018 2.43818 2.46288 2.49243 2.59496 2.60892 2.62243 2.64062 2.69955 2.70728 2.71701 2.73767 2.76979 2.78116 2.79450 2.83162 2.84982 2.86065 3.07513 3.08603 3.09195 3.10077 3.11757 3.12325 3.13948 3.14551 3.16490 3.17003 3.18194 3.19916 3.21377 3.27365 3.28376 3.29113 3.30884 3.32605 3.33750 3.34793 3.48895 3.53045 3.68002 3.69595 3.71189 3.74308 3.75600 3.78582 3.80567 3.80891 3.82171 3.83653 3.83778 3.85982 3.87823 3.89026 3.90341 3.90556 3.91652 3.93347 3.93893 3.94600 3.96648 3.97149 4.09843 4.22603 4.23665 4.36396 4.65026 4.65593 4.96437 4.98595 5.01131 5.03779 5.07201 5.07844 5.16262 5.31959 5.36933 5.38316 5.39541 5.44987 5.46704 5.56388 5.63736 5.65113 5.65660 5.66915 5.72822 5.74646 5.77213 6.31506 6.32912 6.33693 6.38986 6.40795 6.44217 6.47255 6.57438 6.64559 14.55028 49.85413 49.88614 49.89439 49.91519 49.92833 49.93758 49.97320 66.82481 66.84654 66.86047 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 -0.689363 0.518706 0.505362 0.319322 -0.765146 0.404410 -0.925074 0.512469 0.385220 0.361585 -0.719268 0.424193 -0.732053 0.317162 0.402597 -0.746702 0.336428 0.417619 -0.666596 0.341880 0.321221 1.058070 -0.443273 -0.476442 -0.462327 -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 0.847175 0.024484 -0.563489 0.024248 -0.012295 0.007345 -0.003496 1.058070 -0.443273 -0.476442 -0.462327 0.00000 -1.35311525e+00 1.36715515e-01 -1.31058609e+00 9.29788144e+01 -4.48189100e-02 9.35187231e+01 -4.58295597e-01 5.36738818e-01 9.46522121e+01 -15.3801 -8.7064 -0.0012 -0.0011 0.0005 10.1468 23.8899 32.8243 39.2686 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 21.0632 32.2608 39.1945 46.3254 60.9473 67.1593 75.5649 88.3920 110.8266 152.5337 165.4246 189.6668 204.0222 227.4655 230.2151 243.1010 256.9286 286.1329 298.6678 307.1896 331.5690 339.7001 353.8370 355.2716 371.9047 377.0440 413.9003 458.7892 480.7279 488.2399 504.1794 511.6303 551.2755 600.8399 607.6042 709.9168 742.0394 755.5956 786.0917 805.7607 875.2800 913.2364 948.8001 968.6671 999.4635 1026.9276 1137.6892 1367.1957 1596.3842 1604.1876 1613.8757 1621.8735 1637.6067 1715.1717 1757.8415 2542.0320 2635.0928 2834.5197 3250.5666 3368.8276 3436.1157 3501.4305 3593.4863 3615.2174 3817.0502 3817.6058 3819.5753 3824.1123 3830.9746 6.3113 8.7489 5.9358 8.2197 7.3072 6.3410 5.9475 6.3150 6.8110 6.4012 6.3331 4.7713 4.6162 5.1253 4.8044 5.6126 1.1689 3.4571 2.1136 1.5733 1.8458 1.5351 1.4001 1.6074 3.2981 1.2016 1.1066 1.0837 1.8999 1.9415 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0744436 1.802E-9 5.44E-5 0.1852601 0.2059689 -859.8684747 -859.8675306 -859.9394527 -22.5771937,20.8217576,1.7554362,-4.4611146,2.5553344,-6.9475366 C01 [X(B1F3H14O7)] 1.5921493 0.3194691 0.9644936 -1.2865543 -0.1469908 -0.0178501 -0.1460267 -0.940585 0.2834699 -0.0588631 0.258211 -1.3785763 0.4216163 -0.2191216 0.2456517 -0.2198509 0.9489982 -0.606764 0.234206 -0.6010233 1.0587012 0.9404081 0.1414528 -0.6438835 0.1352267 0.415617 -0.1144694 -0.6206789 -0.1128657 1.027071 0.3693162 -0.0205373 0.0546915 -0.0466351 0.3629759 0.042927 0.0344853 0.0035067 0.4067486 -1.1157081 0.0294542 -0.0891949 0.050207 -1.1852584 -0.1498783 -0.0746004 -0.1246087 -0.9235125 0.5216468 -0.2727854 0.1077193 -0.2406856 0.8277768 -0.1105691 0.0927453 -0.0917447 0.4226382 -1.2792699 -0.391576 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6263,2.0715,.844;.925,1.3838,1.5479;1.3816,2.1934,.1624;.7328,.2991,3.2895;.8938,.4185,-2.3404;1.3048,-.4297,-2.0627;-1.2653,.9942,-.5452;-.1515,1.6601,.3296;.1013,.5179,-1.7793;-1.8472,1.6834,-.8888;1.3585,.3204,2.5534;1.2445,-.5407,2.0856;2.1928,-1.8821,-1.4751;1.8906,-2.6657,-1.9507;1.837,-1.9844,-.5676;2.3992,2.2224,-1.0007;2.3998,3.0803,-1.4445;1.9228,1.6,-1.6091;1.0039,-1.937,1.0503;.979,-2.7776,1.5261;.1022,-1.8014,.7028;-2.0178,-.08,.0931;-3.338,-.1365,-.3972;-1.3614,-1.3203,-.1946;-2.0429,.0742,1.5001; 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:.6263,2.0715,.844;.925,1.3838,1.5479;1.3816,2.1934,.1624;.7328,.2991,3.2895;.8938,.4185,-2.3404;1.3048,-.4297,-2.0627;-1.2653,.9942,-.5452;-.1515,1.6601,.3296;.1013,.5179,-1.7793;-1.8472,1.6834,-.8888;1.3585,.3204,2.5534;1.2445,-.5407,2.0856;2.1928,-1.8821,-1.4751;1.8906,-2.6657,-1.9507;1.837,-1.9844,-.5676;2.3992,2.2224,-1.0007;2.3998,3.0803,-1.4445;1.9228,1.6,-1.6091;1.0039,-1.937,1.0503;.979,-2.7776,1.5261;.1022,-1.8014,.7028;-2.0178,-.08,.0931;-3.338,-.1365,-.3972;-1.3614,-1.3203,-.1946;-2.0429,.0742,1.5001; 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/ CONF101 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 51 802.1121964515 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) -0.0254900856 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.028438 0.000000 1.024669 1.668367 0.000000 3.022121 2.060737 3.713191 0.000000 3.597888 4.006489 3.106809 5.633463 0.000000 3.894312 4.058282 3.440573 5.431773 0.982576 0.000000 2.582412 3.054626 2.990822 4.379578 2.866387 3.306943 0.000000 1.019204 1.649087 1.631733 3.375693 3.124606 3.494434 1.565077 0.000000 3.093717 3.535331 2.866442 5.112633 0.976140 1.557786 1.901967 2.411607 0.000000 3.044873 3.703031 3.433667 5.102024 3.349674 3.972182 0.965184 2.088172 2.438836 0.000000 2.554364 1.526382 3.037350 0.966317 4.916828 4.676976 4.115859 3.003393 4.515742 4.897266 0.000000 2.957614 2.023583 3.345511 1.554484 4.542314 4.150223 3.946725 3.142599 4.167125 4.832429 0.986552 0.000000 4.843917 4.627306 4.466410 5.439687 2.780099 1.800936 4.593124 4.615169 3.197986 5.420177 4.666446 3.921354 0.000000 5.643636 5.437954 5.323072 6.131059 3.264643 2.314205 5.032935 5.299301 3.656030 5.832120 5.430184 4.607033 0.965225 0.000000 4.461965 4.080676 4.265433 4.616338 3.131514 2.221639 4.300855 4.247526 3.277575 5.208593 3.909174 3.078107 0.980089 1.542737 0.000000 2.563032 3.061364 1.545722 4.988164 2.704644 3.059286 3.891650 2.931176 2.965110 4.281929 4.163232 4.300365 4.136952 5.005489 4.266212 0.000000 3.065999 3.742692 2.098957 5.738029 3.186820 3.728467 4.312021 3.416596 3.458456 4.505165 4.968414 5.187305 4.966836 5.790752 5.170790 0.965952 0.000000 2.814462 3.318006 1.945078 5.206224 1.728992 2.169624 3.415092 2.839825 2.125451 3.839039 4.391196 4.323598 3.495111 4.279498 3.733615 0.992263 1.563983 0.000000 4.031575 3.358815 4.241569 3.176067 4.130084 3.471798 4.035779 3.846262 3.853319 4.999660 2.735102 1.754812 2.791789 3.212973 1.820422 4.842934 5.774619 4.519646 0.000000 4.909527 4.161780 5.170279 3.554686 5.017179 4.300947 4.853253 4.733155 4.749344 5.806872 3.285813 2.321012 3.358908 3.596040 2.397683 5.779374 6.719975 5.466560 0.966196 0.000000 3.910792 3.396593 4.229302 3.391247 3.849123 3.312963 3.353112 3.490823 3.397059 4.298542 3.083021 2.192349 3.019977 3.314546 2.157992 4.936500 5.806982 4.497648 0.975833 1.549041 0.000000 3.490615 3.594408 4.090135 4.233988 3.827299 3.976128 1.458639 2.562686 2.890332 2.025557 4.196830 3.850386 4.841125 5.112613 4.350094 5.099790 5.645092 4.609580 3.673694 4.279233 2.798170 0.000000 4.704463 4.926308 5.293072 5.509328 4.689666 4.941233 2.365719 3.729678 3.763991 2.403481 5.565275 5.227555 5.899096 6.012372 5.497719 6.232581 6.660895 5.671016 4.918296 5.413975 3.977071 1.409409 0.000000 4.066184 3.946642 4.471806 4.375660 3.565664 3.375133 2.342878 3.259054 2.833678 3.120930 4.200117 3.549319 3.819397 3.933124 3.287867 5.229005 5.922322 4.616765 2.743149 3.249926 1.782950 1.432474 2.312879 0.000000 3.397679 3.244372 4.243506 3.310147 4.846877 4.914705 2.373650 2.731796 3.943174 2.886960 3.569292 3.395325 5.533545 5.906550 4.854590 5.531821 6.119197 5.265129 3.678399 4.155185 2.958925 1.415632 2.306779 2.298011 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:-.6974,1.9296,-.9472;-.7225,1.2368,-1.7068;-1.5999,1.9183,-.4622;.0229,.2612,-3.3619;-1.4583,.1262,2.0717;-1.6674,-.7583,1.6985;.9537,1.0667,.8411;-.0099,1.6084,-.2668;-.5797,.3567,1.7142;1.3347,1.8147,1.3175;-.7532,.166,-2.7942;-.6289,-.6896,-2.3191;-2.1768,-2.2937,.907;-1.8843,-3.0472,1.4346;-1.6089,-2.3088,.1084;-2.8535,1.7593,.4281;-3.0802,2.5901,.8656;-2.4474,1.184,1.1271;-.438,-2.0809,-1.2668;-.183,-2.8898,-1.7296;.3291,-1.8369,-.7153;1.98,.1333,.3904;3.1441,.2388,1.178;1.4594,-1.1962,.5057;2.3092,.3471,-.9697; 0.7158775 0.4952221 0.4876043 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= 1.64D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074443604835 -860.074443605 1 8.572787836031e+02 -3.643871631472e+03 1.124420213983e+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. PT65.300S Tue Apr 25 13:51:37 2023 -24.64599 -24.63951 -24.63589 -19.17525 -19.14180 -19.13829 -19.13434 -19.12917 -19.12546 -19.11602 -6.85443 -1.19579 -1.15417 -1.14845 -1.08014 -1.03515 -1.02523 -1.01975 -1.01530 -1.01155 -0.99668 -0.57894 -0.57375 -0.57171 -0.55247 -0.54373 -0.54003 -0.53253 -0.52979 -0.52289 -0.49773 -0.49559 -0.44802 -0.42937 -0.42334 -0.42062 -0.41434 -0.41002 -0.40232 -0.39790 -0.39249 -0.38550 -0.38257 -0.36775 -0.35933 -0.34340 -0.33597 -0.33437 -0.32844 -0.32372 -0.31856 -0.00541 0.02032 0.02767 0.02983 0.05886 0.06861 0.07837 0.08011 0.09890 0.11244 0.12302 0.12822 0.13559 0.13853 0.14213 0.14640 0.15378 0.16013 0.17080 0.17517 0.17609 0.19192 0.20195 0.20616 0.21325 0.21893 0.22384 0.22767 0.23390 0.24401 0.24557 0.24715 0.25029 0.26078 0.26816 0.27198 0.27498 0.27981 0.28542 0.28812 0.29715 0.30411 0.30710 0.31152 0.31761 0.32212 0.33327 0.33815 0.34395 0.35652 0.36268 0.37982 0.38942 0.39758 0.42287 0.43106 0.44497 0.46174 0.48179 0.49819 0.50523 0.51021 0.51738 0.52208 0.53246 0.54573 0.55162 0.55640 0.56740 0.57501 0.58047 0.59165 0.61148 0.63839 0.64681 0.65452 0.67019 0.69210 0.71216 0.79046 0.93968 0.94856 0.96054 0.96368 0.97215 0.98202 0.99208 0.99523 1.00172 1.02599 1.03638 1.04855 1.05949 1.07052 1.08215 1.09879 1.10383 1.10921 1.12224 1.14062 1.15955 1.17156 1.17805 1.21160 1.22710 1.24883 1.26314 1.27339 1.28304 1.29175 1.31265 1.32690 1.33627 1.34535 1.35048 1.35608 1.36202 1.39022 1.39717 1.40350 1.40887 1.41714 1.42478 1.43635 1.43925 1.44412 1.46461 1.48455 1.49319 1.49574 1.52372 1.53830 1.54183 1.57107 1.59813 1.60169 1.61485 1.63317 1.63763 1.66093 1.69011 1.69941 1.71834 1.76989 1.77880 1.78966 1.80603 1.85071 1.89581 1.98870 1.99673 2.00844 2.00982 2.03492 2.04795 2.07335 2.09587 2.10952 2.19559 2.21660 2.25547 2.26884 2.28664 2.30986 2.36213 2.39992 2.42018 2.43818 2.46288 2.49243 2.59496 2.60892 2.62243 2.64062 2.69955 2.70728 2.71701 2.73767 2.76979 2.78116 2.79450 2.83162 2.84982 2.86065 3.07513 3.08603 3.09195 3.10077 3.11757 3.12325 3.13948 3.14551 3.16490 3.17003 3.18194 3.19916 3.21377 3.27365 3.28376 3.29113 3.30884 3.32605 3.33750 3.34793 3.48895 3.53045 3.68002 3.69595 3.71189 3.74308 3.75600 3.78582 3.80567 3.80891 3.82171 3.83653 3.83778 3.85982 3.87823 3.89026 3.90341 3.90556 3.91652 3.93347 3.93893 3.94600 3.96648 3.97149 4.09843 4.22603 4.23665 4.36396 4.65026 4.65593 4.96437 4.98595 5.01131 5.03779 5.07201 5.07844 5.16262 5.31959 5.36933 5.38316 5.39541 5.44987 5.46704 5.56388 5.63736 5.65113 5.65660 5.66915 5.72822 5.74646 5.77213 6.31506 6.32912 6.33693 6.38986 6.40795 6.44217 6.47255 6.57438 6.64559 14.55028 49.85413 49.88614 49.89439 49.91519 49.92833 49.93758 49.97320 66.82481 66.84654 66.86047 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 -0.689363 0.518706 0.505362 0.319322 -0.765146 0.404410 -0.925075 0.512469 0.385220 0.361585 -0.719268 0.424194 -0.732054 0.317162 0.402597 -0.746702 0.336428 0.417619 -0.666596 0.341880 0.321221 1.058070 -0.443272 -0.476442 -0.462327 0.00000 -3.4393 0.3475 -3.3312 4.8006 -99.2760 -41.6145 -67.0355 -4.7164 -5.9115 9.9447 -29.9674 27.6941 2.2732 -4.7164 -5.9115 9.9447 -23.8920 -30.4177 -46.3893 -19.0313 28.0317 -1.7948 16.1649 -11.7689 11.3541 0.7901 -1758.9207 -569.0309 -790.5328 -99.5765 -55.9498 -35.1072 69.1727 -33.9685 8.3142 -323.9467 -428.9598 -194.9520 38.7695 -41.7295 9.9437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF101water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0744436 RMSD=2.833e-09 Dipole=1.5921482,0.3194693,0.9644934 Quadrupole=-22.5771962,20.8217598,1.7554364,-4.4611161,2.5553342,-6.9475379 PG=C01 [X(B1F3H14O7)] 0 0.6262760057 2.0715350018 0.8440335441 0 0.9250194589 1.3838063342 1.5479275566 0 1.3816045471 2.1933573589 0.1624297926 0 0.7327758433 0.2990693268 3.2894855998 0 0.8938322267 0.4184942841 -2.3404083784 0 1.3047917057 -0.4297058718 -2.0626959667 0 -1.2653407413 0.9942221052 -0.5452242639 0 -0.1514543598 1.6601218007 0.3295912858 0 0.1013058389 0.5179185491 -1.7792785947 0 -1.8471665071 1.6834343807 -0.8888005807 0 1.3585039717 0.3203687624 2.5534291803 0 1.2445207494 -0.540696408 2.0856045036 0 2.1928331337 -1.8820980073 -1.47506389 0 1.8905777804 -2.66574002 -1.9506749752 0 1.8370317979 -1.9843909701 -0.5675861836 0 2.3992366537 2.2223790489 -1.0006857462 0 2.3997592393 3.0803313563 -1.4445114487 0 1.9227676975 1.5999840799 -1.6091170266 0 1.0039364948 -1.937007781 1.0503265188 0 0.9790345465 -2.7775661432 1.5261175536 0 0.1022219911 -1.8014111574 0.7028009545 0 -2.0178484667 -0.0799904943 0.0930757682 0 -3.3380369074 -0.1365450012 -0.3971680756 0 -1.3613859369 -1.3202734725 -0.1945660876 0 -2.0429172031 0.0742211295 1.500059432 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:.6263,2.0715,.844;.925,1.3838,1.5479;1.3816,2.1934,.1624;.7328,.2991,3.2895;.8938,.4185,-2.3404;1.3048,-.4297,-2.0627;-1.2653,.9942,-.5452;-.1515,1.6601,.3296;.1013,.5179,-1.7793;-1.8472,1.6834,-.8888;1.3585,.3204,2.5534;1.2445,-.5407,2.0856;2.1928,-1.8821,-1.4751;1.8906,-2.6657,-1.9507;1.837,-1.9844,-.5676;2.3992,2.2224,-1.0007;2.3998,3.0803,-1.4445;1.9228,1.6,-1.6091;1.0039,-1.937,1.0503;.979,-2.7776,1.5261;.1022,-1.8014,.7028;-2.0178,-.08,.0931;-3.338,-.1365,-.3972;-1.3614,-1.3203,-.1946;-2.0429,.0742,1.5001; 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/ CONF101 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 51 802.1121964515 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) -0.0254900856 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.028438 0.000000 1.024669 1.668367 0.000000 3.022121 2.060737 3.713191 0.000000 3.597888 4.006489 3.106809 5.633463 0.000000 3.894312 4.058282 3.440573 5.431773 0.982576 0.000000 2.582412 3.054626 2.990822 4.379578 2.866387 3.306943 0.000000 1.019204 1.649087 1.631733 3.375693 3.124606 3.494434 1.565077 0.000000 3.093717 3.535331 2.866442 5.112633 0.976140 1.557786 1.901967 2.411607 0.000000 3.044873 3.703031 3.433667 5.102024 3.349674 3.972182 0.965184 2.088172 2.438836 0.000000 2.554364 1.526382 3.037350 0.966317 4.916828 4.676976 4.115859 3.003393 4.515742 4.897266 0.000000 2.957614 2.023583 3.345511 1.554484 4.542314 4.150223 3.946725 3.142599 4.167125 4.832429 0.986552 0.000000 4.843917 4.627306 4.466410 5.439687 2.780099 1.800936 4.593124 4.615169 3.197986 5.420177 4.666446 3.921354 0.000000 5.643636 5.437954 5.323072 6.131059 3.264643 2.314205 5.032935 5.299301 3.656030 5.832120 5.430184 4.607033 0.965225 0.000000 4.461965 4.080676 4.265433 4.616338 3.131514 2.221639 4.300855 4.247526 3.277575 5.208593 3.909174 3.078107 0.980089 1.542737 0.000000 2.563032 3.061364 1.545722 4.988164 2.704644 3.059286 3.891650 2.931176 2.965110 4.281929 4.163232 4.300365 4.136952 5.005489 4.266212 0.000000 3.065999 3.742692 2.098957 5.738029 3.186820 3.728467 4.312021 3.416596 3.458456 4.505165 4.968414 5.187305 4.966836 5.790752 5.170790 0.965952 0.000000 2.814462 3.318006 1.945078 5.206224 1.728992 2.169624 3.415092 2.839825 2.125451 3.839039 4.391196 4.323598 3.495111 4.279498 3.733615 0.992263 1.563983 0.000000 4.031575 3.358815 4.241569 3.176067 4.130084 3.471798 4.035779 3.846262 3.853319 4.999660 2.735102 1.754812 2.791789 3.212973 1.820422 4.842934 5.774619 4.519646 0.000000 4.909527 4.161780 5.170279 3.554686 5.017179 4.300947 4.853253 4.733155 4.749344 5.806872 3.285813 2.321012 3.358908 3.596040 2.397683 5.779374 6.719975 5.466560 0.966196 0.000000 3.910792 3.396593 4.229302 3.391247 3.849123 3.312963 3.353112 3.490823 3.397059 4.298542 3.083021 2.192349 3.019977 3.314546 2.157992 4.936500 5.806982 4.497648 0.975833 1.549041 0.000000 3.490615 3.594408 4.090135 4.233988 3.827299 3.976128 1.458639 2.562686 2.890332 2.025557 4.196830 3.850386 4.841125 5.112613 4.350094 5.099790 5.645092 4.609580 3.673694 4.279233 2.798170 0.000000 4.704463 4.926308 5.293072 5.509328 4.689666 4.941233 2.365719 3.729678 3.763991 2.403481 5.565275 5.227555 5.899096 6.012372 5.497719 6.232581 6.660895 5.671016 4.918296 5.413975 3.977071 1.409409 0.000000 4.066184 3.946642 4.471806 4.375660 3.565664 3.375133 2.342878 3.259054 2.833678 3.120930 4.200117 3.549319 3.819397 3.933124 3.287867 5.229005 5.922322 4.616765 2.743149 3.249926 1.782950 1.432474 2.312879 0.000000 3.397679 3.244372 4.243506 3.310147 4.846877 4.914705 2.373650 2.731796 3.943174 2.886960 3.569292 3.395325 5.533545 5.906550 4.854590 5.531821 6.119197 5.265129 3.678399 4.155185 2.958925 1.415632 2.306779 2.298011 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:-.6974,1.9296,-.9472;-.7225,1.2368,-1.7068;-1.5999,1.9183,-.4622;.0229,.2612,-3.3619;-1.4583,.1262,2.0717;-1.6674,-.7583,1.6985;.9537,1.0667,.8411;-.0099,1.6084,-.2668;-.5797,.3567,1.7142;1.3347,1.8147,1.3175;-.7532,.166,-2.7942;-.6289,-.6896,-2.3191;-2.1768,-2.2937,.907;-1.8843,-3.0472,1.4346;-1.6089,-2.3088,.1084;-2.8535,1.7593,.4281;-3.0802,2.5901,.8656;-2.4474,1.184,1.1271;-.438,-2.0809,-1.2668;-.183,-2.8898,-1.7296;.3291,-1.8369,-.7153;1.98,.1333,.3904;3.1441,.2388,1.178;1.4594,-1.1962,.5057;2.3092,.3471,-.9697; 0.7158775 0.4952221 0.4876043 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= 1.64D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074443604835 -860.074443605 1 8.572787836031e+02 -3.643871631472e+03 1.124420213983e+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 7.7233 160.53 0.0272 0.000 51 52 0.68120 51 54 -0.14964 -859.790617953 2 Singlet-A 7.8567 157.81 0.0533 0.000 49 52 -0.12711 50 52 0.65280 50 53 -0.14427 50 54 -0.10754 50 55 0.10548 3 Singlet-A 7.9071 156.80 0.0285 0.000 49 52 0.66593 49 53 0.13003 50 52 0.12580 4 Singlet-A 8.0950 153.16 0.0780 0.000 47 52 0.60948 47 53 -0.18814 48 52 -0.26920 5 Singlet-A 8.1645 151.86 0.0279 0.000 46 52 -0.14475 47 52 0.25326 48 52 0.60397 48 55 -0.10636 6 Singlet-A 8.3953 147.68 0.0891 0.000 46 52 0.64210 48 52 0.11520 48 54 -0.12704 7 Singlet-A 8.5811 144.49 0.0001 0.000 49 53 -0.15903 51 53 0.66437 8 Singlet-A 8.6734 142.95 0.0032 0.000 49 52 -0.12869 49 53 0.61453 50 53 -0.14764 51 53 0.16992 9 Singlet-A 8.6973 142.55 0.0132 0.000 49 53 0.19441 50 52 0.17314 50 53 0.47704 50 55 -0.20179 50 57 -0.12795 51 52 -0.10447 51 54 -0.32793 10 Singlet-A 8.7225 142.14 0.0573 0.000 45 52 -0.21225 50 52 0.10582 50 53 0.29422 50 55 -0.10565 51 52 0.11309 51 54 0.54410 11 Singlet-A 8.7830 141.16 0.0310 0.000 45 52 0.64410 45 53 0.13450 50 53 0.11000 51 54 0.15159 51 55 -0.11478 12 Singlet-A 8.8637 139.88 0.0002 0.000 51 53 0.10822 51 55 0.66995 13 Singlet-A 8.8937 139.41 0.0234 0.000 50 53 -0.28516 50 54 0.54318 50 55 -0.28091 50 57 -0.11653 14 Singlet-A 8.9478 138.56 0.0063 0.000 49 53 0.10312 49 54 0.66527 15 Singlet-A 8.9894 137.92 0.0180 0.000 47 52 0.19498 47 53 0.51181 48 53 -0.36557 48 54 0.11279 16 Singlet-A 8.9968 137.81 0.0009 0.000 44 52 0.66681 47 53 0.11356 17 Singlet-A 9.0271 137.35 0.0023 0.000 50 53 0.16715 50 54 0.36838 50 55 0.55744 18 Singlet-A 9.0477 137.03 0.0039 0.000 49 54 -0.10211 49 55 0.66736 19 Singlet-A 9.0596 136.85 0.0098 0.000 44 52 -0.13560 46 52 -0.16361 46 53 -0.12410 47 53 0.33370 48 53 0.46278 48 54 -0.20924 49 55 0.15266 20 Singlet-A 9.1119 136.07 0.0320 0.000 46 53 -0.10368 46 54 0.19855 46 56 -0.12334 47 54 0.19046 48 52 0.15447 48 53 0.16242 48 54 0.43372 48 55 0.25533 48 56 -0.18815 PT2952.900S Tue Apr 25 13:57:49 2023 -24.64599 -24.63951 -24.63589 -19.17525 -19.14180 -19.13829 -19.13434 -19.12917 -19.12546 -19.11602 -6.85443 -1.19579 -1.15417 -1.14845 -1.08014 -1.03515 -1.02523 -1.01975 -1.01530 -1.01155 -0.99668 -0.57894 -0.57375 -0.57171 -0.55247 -0.54373 -0.54003 -0.53253 -0.52979 -0.52289 -0.49773 -0.49559 -0.44802 -0.42937 -0.42334 -0.42062 -0.41434 -0.41002 -0.40232 -0.39790 -0.39249 -0.38550 -0.38257 -0.36775 -0.35933 -0.34340 -0.33597 -0.33437 -0.32844 -0.32372 -0.31856 -0.00541 0.02032 0.02767 0.02983 0.05886 0.06861 0.07837 0.08011 0.09890 0.11244 0.12302 0.12822 0.13559 0.13853 0.14213 0.14640 0.15378 0.16013 0.17080 0.17517 0.17609 0.19192 0.20195 0.20616 0.21325 0.21893 0.22384 0.22767 0.23390 0.24401 0.24557 0.24715 0.25029 0.26078 0.26816 0.27198 0.27498 0.27981 0.28542 0.28812 0.29715 0.30411 0.30710 0.31152 0.31761 0.32212 0.33327 0.33815 0.34395 0.35652 0.36268 0.37982 0.38942 0.39758 0.42287 0.43106 0.44497 0.46174 0.48179 0.49819 0.50523 0.51021 0.51738 0.52208 0.53246 0.54573 0.55162 0.55640 0.56740 0.57501 0.58047 0.59165 0.61148 0.63839 0.64681 0.65452 0.67019 0.69210 0.71216 0.79046 0.93968 0.94856 0.96054 0.96368 0.97215 0.98202 0.99208 0.99523 1.00172 1.02599 1.03638 1.04855 1.05949 1.07052 1.08215 1.09879 1.10383 1.10921 1.12224 1.14062 1.15955 1.17156 1.17805 1.21160 1.22710 1.24883 1.26314 1.27339 1.28304 1.29175 1.31265 1.32690 1.33627 1.34535 1.35048 1.35608 1.36202 1.39022 1.39717 1.40350 1.40887 1.41714 1.42478 1.43635 1.43925 1.44412 1.46461 1.48455 1.49319 1.49574 1.52372 1.53830 1.54183 1.57107 1.59813 1.60169 1.61485 1.63317 1.63763 1.66093 1.69011 1.69941 1.71834 1.76989 1.77880 1.78966 1.80603 1.85071 1.89581 1.98870 1.99673 2.00844 2.00982 2.03492 2.04795 2.07335 2.09587 2.10952 2.19559 2.21660 2.25547 2.26884 2.28664 2.30986 2.36213 2.39992 2.42018 2.43818 2.46288 2.49243 2.59496 2.60892 2.62243 2.64062 2.69955 2.70728 2.71701 2.73767 2.76979 2.78116 2.79450 2.83162 2.84982 2.86065 3.07513 3.08603 3.09195 3.10077 3.11757 3.12325 3.13948 3.14551 3.16490 3.17003 3.18194 3.19916 3.21377 3.27365 3.28376 3.29113 3.30884 3.32605 3.33750 3.34793 3.48895 3.53045 3.68002 3.69595 3.71189 3.74308 3.75600 3.78582 3.80567 3.80891 3.82171 3.83653 3.83778 3.85982 3.87823 3.89026 3.90341 3.90556 3.91652 3.93347 3.93893 3.94600 3.96648 3.97149 4.09843 4.22603 4.23665 4.36396 4.65026 4.65593 4.96437 4.98595 5.01131 5.03779 5.07201 5.07844 5.16262 5.31959 5.36933 5.38316 5.39541 5.44987 5.46704 5.56388 5.63736 5.65113 5.65660 5.66915 5.72822 5.74646 5.77213 6.31506 6.32912 6.33693 6.38986 6.40795 6.44217 6.47255 6.57438 6.64559 14.55028 49.85413 49.88614 49.89439 49.91519 49.92833 49.93758 49.97320 66.82481 66.84654 66.86047 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 -0.689363 0.518706 0.505362 0.319322 -0.765146 0.404410 -0.925075 0.512469 0.385220 0.361585 -0.719268 0.424194 -0.732054 0.317162 0.402597 -0.746702 0.336428 0.417619 -0.666596 0.341880 0.321221 1.058070 -0.443272 -0.476442 -0.462327 -0.00000 -3.4393 0.3475 -3.3312 4.8006 -99.2760 -41.6145 -67.0355 -4.7164 -5.9115 9.9447 -29.9674 27.6941 2.2732 -4.7164 -5.9115 9.9447 -23.8920 -30.4177 -46.3893 -19.0313 28.0317 -1.7948 16.1649 -11.7689 11.3541 0.7901 -1758.9207 -569.0309 -790.5328 -99.5765 -55.9498 -35.1072 69.1727 -33.9685 8.3142 -323.9467 -428.9598 -194.9520 38.7695 -41.7295 9.9437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0744436 RMSD=2.834e-09 PG=C01 [X(B1F3H14O7)] 0 0.6262760057 2.0715350018 0.8440335441 0 0.9250194589 1.3838063342 1.5479275566 0 1.3816045471 2.1933573589 0.1624297926 0 0.7327758433 0.2990693268 3.2894855998 0 0.8938322267 0.4184942841 -2.3404083784 0 1.3047917057 -0.4297058718 -2.0626959667 0 -1.2653407413 0.9942221052 -0.5452242639 0 -0.1514543598 1.6601218007 0.3295912858 0 0.1013058389 0.5179185491 -1.7792785947 0 -1.8471665071 1.6834343807 -0.8888005807 0 1.3585039717 0.3203687624 2.5534291803 0 1.2445207494 -0.540696408 2.0856045036 0 2.1928331337 -1.8820980073 -1.47506389 0 1.8905777804 -2.66574002 -1.9506749752 0 1.8370317979 -1.9843909701 -0.5675861836 0 2.3992366537 2.2223790489 -1.0006857462 0 2.3997592393 3.0803313563 -1.4445114487 0 1.9227676975 1.5999840799 -1.6091170266 0 1.0039364948 -1.937007781 1.0503265188 0 0.9790345465 -2.7775661432 1.5261175536 0 0.1022219911 -1.8014111574 0.7028009545 0 -2.0178484667 -0.0799904943 0.0930757682 0 -3.3380369074 -0.1365450012 -0.3971680756 0 -1.3613859369 -1.3202734725 -0.1945660876 0 -2.0429172031 0.0742211295 1.500059432 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:.6263,2.0715,.844;.925,1.3838,1.5479;1.3816,2.1934,.1624;.7328,.2991,3.2895;.8938,.4185,-2.3404;1.3048,-.4297,-2.0627;-1.2653,.9942,-.5452;-.1515,1.6601,.3296;.1013,.5179,-1.7793;-1.8472,1.6834,-.8888;1.3585,.3204,2.5534;1.2445,-.5407,2.0856;2.1928,-1.8821,-1.4751;1.8906,-2.6657,-1.9507;1.837,-1.9844,-.5676;2.3992,2.2224,-1.0007;2.3998,3.0803,-1.4445;1.9228,1.6,-1.6091;1.0039,-1.937,1.0503;.979,-2.7776,1.5261;.1022,-1.8014,.7028;-2.0178,-.08,.0931;-3.338,-.1365,-.3972;-1.3614,-1.3203,-.1946;-2.0429,.0742,1.5001; 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/ CONF101 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 51 802.1121964515 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) -0.0254900856 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.028438 0.000000 1.024669 1.668367 0.000000 3.022121 2.060737 3.713191 0.000000 3.597888 4.006489 3.106809 5.633463 0.000000 3.894312 4.058282 3.440573 5.431773 0.982576 0.000000 2.582412 3.054626 2.990822 4.379578 2.866387 3.306943 0.000000 1.019204 1.649087 1.631733 3.375693 3.124606 3.494434 1.565077 0.000000 3.093717 3.535331 2.866442 5.112633 0.976140 1.557786 1.901967 2.411607 0.000000 3.044873 3.703031 3.433667 5.102024 3.349674 3.972182 0.965184 2.088172 2.438836 0.000000 2.554364 1.526382 3.037350 0.966317 4.916828 4.676976 4.115859 3.003393 4.515742 4.897266 0.000000 2.957614 2.023583 3.345511 1.554484 4.542314 4.150223 3.946725 3.142599 4.167125 4.832429 0.986552 0.000000 4.843917 4.627306 4.466410 5.439687 2.780099 1.800936 4.593124 4.615169 3.197986 5.420177 4.666446 3.921354 0.000000 5.643636 5.437954 5.323072 6.131059 3.264643 2.314205 5.032935 5.299301 3.656030 5.832120 5.430184 4.607033 0.965225 0.000000 4.461965 4.080676 4.265433 4.616338 3.131514 2.221639 4.300855 4.247526 3.277575 5.208593 3.909174 3.078107 0.980089 1.542737 0.000000 2.563032 3.061364 1.545722 4.988164 2.704644 3.059286 3.891650 2.931176 2.965110 4.281929 4.163232 4.300365 4.136952 5.005489 4.266212 0.000000 3.065999 3.742692 2.098957 5.738029 3.186820 3.728467 4.312021 3.416596 3.458456 4.505165 4.968414 5.187305 4.966836 5.790752 5.170790 0.965952 0.000000 2.814462 3.318006 1.945078 5.206224 1.728992 2.169624 3.415092 2.839825 2.125451 3.839039 4.391196 4.323598 3.495111 4.279498 3.733615 0.992263 1.563983 0.000000 4.031575 3.358815 4.241569 3.176067 4.130084 3.471798 4.035779 3.846262 3.853319 4.999660 2.735102 1.754812 2.791789 3.212973 1.820422 4.842934 5.774619 4.519646 0.000000 4.909527 4.161780 5.170279 3.554686 5.017179 4.300947 4.853253 4.733155 4.749344 5.806872 3.285813 2.321012 3.358908 3.596040 2.397683 5.779374 6.719975 5.466560 0.966196 0.000000 3.910792 3.396593 4.229302 3.391247 3.849123 3.312963 3.353112 3.490823 3.397059 4.298542 3.083021 2.192349 3.019977 3.314546 2.157992 4.936500 5.806982 4.497648 0.975833 1.549041 0.000000 3.490615 3.594408 4.090135 4.233988 3.827299 3.976128 1.458639 2.562686 2.890332 2.025557 4.196830 3.850386 4.841125 5.112613 4.350094 5.099790 5.645092 4.609580 3.673694 4.279233 2.798170 0.000000 4.704463 4.926308 5.293072 5.509328 4.689666 4.941233 2.365719 3.729678 3.763991 2.403481 5.565275 5.227555 5.899096 6.012372 5.497719 6.232581 6.660895 5.671016 4.918296 5.413975 3.977071 1.409409 0.000000 4.066184 3.946642 4.471806 4.375660 3.565664 3.375133 2.342878 3.259054 2.833678 3.120930 4.200117 3.549319 3.819397 3.933124 3.287867 5.229005 5.922322 4.616765 2.743149 3.249926 1.782950 1.432474 2.312879 0.000000 3.397679 3.244372 4.243506 3.310147 4.846877 4.914705 2.373650 2.731796 3.943174 2.886960 3.569292 3.395325 5.533545 5.906550 4.854590 5.531821 6.119197 5.265129 3.678399 4.155185 2.958925 1.415632 2.306779 2.298011 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:-.6974,1.9296,-.9472;-.7225,1.2368,-1.7068;-1.5999,1.9183,-.4622;.0229,.2612,-3.3619;-1.4583,.1262,2.0717;-1.6674,-.7583,1.6985;.9537,1.0667,.8411;-.0099,1.6084,-.2668;-.5797,.3567,1.7142;1.3347,1.8147,1.3175;-.7532,.166,-2.7942;-.6289,-.6896,-2.3191;-2.1768,-2.2937,.907;-1.8843,-3.0472,1.4346;-1.6089,-2.3088,.1084;-2.8535,1.7593,.4281;-3.0802,2.5901,.8656;-2.4474,1.184,1.1271;-.438,-2.0809,-1.2668;-.183,-2.8898,-1.7296;.3291,-1.8369,-.7153;1.98,.1333,.3904;3.1441,.2388,1.178;1.4594,-1.1962,.5057;2.3092,.3471,-.9697; 0.7158775 0.4952221 0.4876043 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= 5.30D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.079803244495 -860.114756174384 -0.034952929889 -860.114916663828 -0.000160489444 -860.115072883369 -0.000156219541 -860.115081415685 -0.000008532316 -860.115082271233 -0.000000855548 -860.115082294670 -0.000000023437 -860.115082304538 -0.000000009868 -860.115082304577 -0.000000000039 -860.115082304551 0.000000000026 -860.115082305 10 8.571630223601e+02 -3.644126983100e+03 1.124750688155e+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. PT1406.500S Tue Apr 25 14:00:46 2023 -24.64418 -24.63766 -24.63391 -19.17465 -19.14133 -19.13806 -19.13408 -19.12732 -19.12529 -19.11584 -6.84425 -1.19202 -1.15122 -1.14536 -1.07905 -1.03408 -1.02412 -1.01853 -1.01347 -1.01005 -0.99543 -0.57654 -0.57205 -0.57019 -0.55104 -0.54254 -0.53878 -0.53124 -0.52842 -0.52021 -0.49483 -0.49261 -0.44718 -0.42866 -0.42282 -0.42049 -0.41323 -0.40937 -0.40250 -0.39758 -0.39218 -0.38467 -0.38224 -0.36694 -0.35825 -0.34355 -0.33595 -0.33449 -0.32793 -0.32402 -0.31872 -0.00593 0.01950 0.02673 0.02919 0.05735 0.06667 0.07643 0.07835 0.09715 0.11040 0.11945 0.12600 0.13323 0.13536 0.13931 0.14467 0.14838 0.15789 0.16849 0.17314 0.17376 0.18964 0.19563 0.20250 0.20965 0.21533 0.21778 0.22404 0.22631 0.23338 0.23917 0.24492 0.24533 0.25145 0.25611 0.26407 0.26684 0.26882 0.28020 0.28275 0.28582 0.29436 0.29986 0.30229 0.30880 0.30989 0.31798 0.32782 0.33400 0.34725 0.35181 0.36534 0.38382 0.39232 0.40712 0.40805 0.41267 0.43376 0.44238 0.45024 0.45529 0.46536 0.47678 0.48636 0.49093 0.49718 0.50737 0.51513 0.52196 0.53140 0.53938 0.54293 0.55322 0.56281 0.57205 0.57739 0.59344 0.59727 0.61226 0.62209 0.62723 0.63735 0.64903 0.65885 0.67161 0.67336 0.68613 0.71040 0.73316 0.73701 0.74858 0.75991 0.76600 0.77208 0.78617 0.80266 0.80894 0.81885 0.82529 0.82871 0.83793 0.85026 0.86015 0.87522 0.88058 0.91240 0.91929 0.92144 0.93191 0.93959 0.95751 0.96096 0.97066 0.97694 0.98486 0.99915 1.01791 1.01908 1.02298 1.02977 1.03683 1.04615 1.05496 1.06363 1.07136 1.07401 1.09174 1.10299 1.10774 1.11659 1.12995 1.13592 1.13908 1.14488 1.15455 1.15773 1.16479 1.17548 1.19314 1.19758 1.20231 1.22186 1.22350 1.23666 1.24227 1.24971 1.27061 1.28723 1.29558 1.29808 1.30765 1.31676 1.31998 1.32602 1.33988 1.34355 1.35581 1.35957 1.36108 1.36822 1.37409 1.38741 1.39754 1.39974 1.41941 1.43315 1.44337 1.44711 1.45599 1.46252 1.48899 1.50086 1.51186 1.52679 1.53632 1.54891 1.56254 1.56755 1.58217 1.59434 1.60377 1.61676 1.63400 1.63871 1.65467 1.66164 1.67355 1.67939 1.68486 1.70870 1.71778 1.73428 1.75263 1.75466 1.79324 1.79977 1.81928 1.82292 1.84429 1.85169 1.88692 1.90276 1.91859 1.93071 1.96105 1.97790 2.02181 2.06586 2.08483 2.11498 2.18954 2.20375 2.21177 2.23887 2.24447 2.26573 2.30381 2.31470 2.33251 2.38645 2.41789 2.43302 2.51563 2.55936 2.60992 2.67554 2.69329 2.71645 2.73432 2.74330 2.75220 2.75925 2.77240 2.80858 2.84296 2.84652 2.85611 2.89260 2.92220 2.92495 2.93804 2.97451 3.04006 3.09411 3.11879 3.15634 3.16041 3.19849 3.20378 3.22526 3.23988 3.24634 3.28036 3.29393 3.29679 3.30803 3.32090 3.34569 3.35436 3.37166 3.40370 3.40805 3.41516 3.42601 3.43230 3.45381 3.47074 3.48147 3.49111 3.50959 3.51628 3.52849 3.54675 3.56429 3.57522 3.60254 3.63095 3.63973 3.65411 3.74186 3.77515 3.80670 3.82429 3.85521 3.87626 3.94071 3.96682 4.01437 4.02279 4.03398 4.05550 4.08811 4.09842 4.13419 4.14878 4.16011 4.19126 4.20751 4.22312 4.23703 4.24247 4.27447 4.28765 4.32953 4.33597 4.36007 4.38140 4.39185 4.42761 4.61991 4.62903 4.63626 4.64464 4.65087 4.65555 4.66263 4.66535 4.68536 4.69226 4.70030 4.71594 4.73866 4.75410 4.76437 4.77714 4.81209 4.83299 4.85644 4.86974 4.88519 4.89810 4.90587 4.91812 4.92883 4.95408 4.96369 4.99009 5.02937 5.04508 5.04818 5.06860 5.08069 5.10878 5.12211 5.13866 5.14652 5.15094 5.16284 5.17849 5.18051 5.19257 5.23547 5.25489 5.27306 5.28038 5.28530 5.29509 5.30226 5.32417 5.33428 5.36252 5.36805 5.37159 5.38430 5.40891 5.42420 5.42597 5.44646 5.45439 5.46321 5.47378 5.48539 5.50254 5.53218 5.55052 5.55853 5.58154 5.59059 5.59980 5.60256 5.61656 5.63767 5.65387 5.66200 5.68055 5.70293 5.73015 5.73635 5.75983 5.79327 5.79390 5.82454 5.86340 5.89519 5.90176 5.93509 5.96268 5.97920 6.10535 6.38545 6.42930 6.47077 6.49507 6.54709 6.56400 6.65397 6.65525 6.65956 6.66191 6.68035 6.71279 6.73112 6.73688 6.75885 6.79620 6.82333 6.86473 6.87694 6.92060 6.93235 6.93829 6.95678 6.96852 6.99063 7.00161 7.01025 7.02392 7.02856 7.04782 7.08130 7.11296 7.12345 7.14024 7.15855 7.22792 7.34688 7.36958 7.38505 7.41438 7.43415 7.66836 8.04293 8.06862 14.37355 14.37626 14.38051 14.39008 14.39512 14.39787 14.41007 14.41188 14.41877 14.42797 14.43058 14.43292 14.43670 14.45963 14.47155 14.47339 14.49236 14.50542 14.51029 14.54224 14.57423 14.65811 14.66994 14.67146 14.68188 14.69471 14.71307 14.85643 14.89345 14.98306 15.03835 15.04986 15.05923 15.07384 15.07553 15.99941 19.33581 19.34613 19.35877 19.36420 19.37070 19.39125 19.40191 19.41723 19.44155 19.47151 19.48175 19.56098 19.57878 19.62777 19.63758 49.98735 50.01332 50.02756 50.04355 50.05619 50.07204 50.18108 66.98800 67.06468 67.06876 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 -0.931869 0.644223 0.607414 0.289574 -0.881672 0.457623 -0.983910 0.681651 0.433759 0.323714 -0.797234 0.501389 -0.770967 0.290380 0.467927 -0.833066 0.301783 0.512167 -0.715539 0.301842 0.388425 1.242456 -0.539378 -0.471827 -0.518866 -0.00000 -3.7566 0.4498 -3.3598 5.0600 -97.8062 -41.7138 -66.2346 -4.6778 -5.6210 9.5732 -29.2213 26.8710 2.3503 -4.6778 -5.6210 9.5732 -27.0317 -28.7081 -45.7140 -19.1675 27.3722 -1.9382 14.5624 -11.1351 10.6741 1.0491 -1740.1108 -571.1755 -782.5236 -98.3295 -54.6272 -35.7075 67.3017 -33.1598 7.1818 -321.8751 -424.4886 -194.3835 36.6275 -40.5162 9.8518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1150823 RMSD=2.328e-09 Dipole=1.7093812,0.3771128,0.9480733 Quadrupole=-21.9846139,20.2211271,1.7634868,-4.2575809,2.6015427,-6.6888618 PG=C01 [X(B1F3H14O7)] 0 0.6262760057 2.0715350018 0.8440335441 0 0.9250194589 1.3838063342 1.5479275566 0 1.3816045471 2.1933573589 0.1624297926 0 0.7327758433 0.2990693268 3.2894855998 0 0.8938322267 0.4184942841 -2.3404083784 0 1.3047917057 -0.4297058718 -2.0626959667 0 -1.2653407413 0.9942221052 -0.5452242639 0 -0.1514543598 1.6601218007 0.3295912858 0 0.1013058389 0.5179185491 -1.7792785947 0 -1.8471665071 1.6834343807 -0.8888005807 0 1.3585039717 0.3203687624 2.5534291803 0 1.2445207494 -0.540696408 2.0856045036 0 2.1928331337 -1.8820980073 -1.47506389 0 1.8905777804 -2.66574002 -1.9506749752 0 1.8370317979 -1.9843909701 -0.5675861836 0 2.3992366537 2.2223790489 -1.0006857462 0 2.3997592393 3.0803313563 -1.4445114487 0 1.9227676975 1.5999840799 -1.6091170266 0 1.0039364948 -1.937007781 1.0503265188 0 0.9790345465 -2.7775661432 1.5261175536 0 0.1022219911 -1.8014111574 0.7028009545 0 -2.0178484667 -0.0799904943 0.0930757682 0 -3.3380369074 -0.1365450012 -0.3971680756 0 -1.3613859369 -1.3202734725 -0.1945660876 0 -2.0429172031 0.0742211295 1.500059432