Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization 5H2O-BF3/ CONF1 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8467,1.2148,-.4889;2.0864,1.8555,-.0001;2.6433,2.0309,-.7671;-3.2334,-.2024,1.3261;-2.5109,-.499,1.8909;2.5515,1.1396,.497;-3.2748,-.8728,.6346;-.0009,.7332,-.8407;.8465,1.2154,-.4934;-2.0825,1.8595,.0096;-2.5512,1.1455,.5062;-2.6406,2.041,-.755;3.2256,-.2135,1.3164;3.2658,-.8833,.6243;2.4996,-.5073,1.8782;.0022,-.7614,-.6638;1.1435,-1.2504,-1.2828;.0105,-1.0911,.6909;-1.1442,-1.2545,-1.2698; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070946/Gau-12597.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070946/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF1/ #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 5H2O-BF3/ CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 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 (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 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0349 1.4803 0.9639 0.988 1.48 0.9638 0.964 1.7189 1.7195 1.035 1.5051 0.9879 0.9639 0.9639 0.9639 1.3874 1.3944 1.3873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.0856 107.3061 104.4022 103.8011 102.9036 102.7232 109.7735 115.0776 114.931 104.5106 107.3526 105.0857 102.7687 102.8421 103.7763 107.4175 110.4253 107.4555 110.1933 111.079 110.1986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 5 4 15 13 5 4 15 13 -1 -1 -1 -1 -2 -2 -2 -2 178.6376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.9764 178.4376 175.0344 181.602 176.7487 181.7053 176.8385 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 -128.2585 100.1684 120.9455 -10.6276 -56.0024 -162.8325 55.7722 -51.0579 51.4194 163.317 -55.453 56.4445 -121.2933 127.8137 10.2423 -100.6508 175.1516 -64.658 55.5622 -55.841 64.3494 -175.4303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 553.2704920303 19 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= 258 RedAO= T EigKep= 2.39D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 40 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00182 0.00502 0.00598 0.00924 0.01367 0.01480 0.02065 0.02288 0.02756 0.03044 0.03137 0.03593 0.04628 0.05073 0.05295 0.05902 0.06440 0.07095 0.07728 0.07953 0.09084 0.09513 0.09956 0.11044 0.11283 0.12174 0.12706 0.13407 0.14379 0.15397 0.17085 0.23177 0.25233 0.26361 0.33317 0.39741 0.41480 0.43698 0.46971 0.47963 0.50066 0.51855 0.54678 0.54698 0.54815 0.54929 0.56071 0.60662 0.82988 1.08310 -5.21082248e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93982 2.89303 1.82576 1.86489 2.89524 1.83516 1.82481 3.33764 3.33855 1.93940 2.82775 1.86481 1.82567 1.82491 1.83505 2.63169 2.70626 2.63028 1.84564 1.92009 1.77075 1.83244 1.69258 1.95965 1.90779 2.00301 1.99755 1.77086 1.92499 1.84695 1.94153 1.69200 1.83208 1.88822 1.91653 1.88981 1.90245 1.96157 1.90499 3.09191 2.91274 3.08363 2.89353 3.10950 3.05331 3.13531 3.06486 -2.59347 1.43674 1.74853 -0.50444 -0.02035 -1.89765 1.94906 0.07175 -0.12385 1.84959 -2.00575 -0.03230 -1.68840 2.64599 0.55766 -1.39113 3.10620 -1.10254 0.97592 -0.95042 1.12403 -3.08070 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00012 -0.00001 0.00003 0.00007 0.00000 0.00001 -0.00008 -0.00050 -0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00008 0.00002 0.00003 -0.00003 0.00010 -0.00003 -0.00014 -0.00073 0.00006 -0.00001 -0.00010 0.00010 0.00009 0.00001 0.00006 -0.00008 0.00003 -0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00002 -0.00011 0.00002 -0.00003 0.00006 -0.00003 -0.00002 0.00009 -0.00003 0.00017 0.00021 0.00011 0.00016 -0.00002 -0.00002 0.00001 0.00001 -0.00048 -0.00034 -0.00023 -0.00009 0.00059 0.00051 0.00044 0.00036 0.00009 0.00009 0.00014 0.00006 0.00007 0.00011 -0.00007 0.00026 0.00000 -0.00001 0.00020 0.00000 -0.00000 -0.00003 0.00016 -0.00006 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00007 -0.00003 -0.00003 0.00004 -0.00010 0.00003 -0.00001 -0.00019 0.00004 -0.00001 0.00010 0.00008 -0.00011 -0.00001 0.00005 -0.00004 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00006 -0.00001 -0.00011 0.00002 0.00003 -0.00007 0.00004 -0.00003 0.00003 -0.00005 0.00008 -0.00004 0.00015 0.00003 0.00006 0.00004 0.00004 0.00003 0.00007 -0.00004 0.00010 -0.00001 -0.00004 -0.00001 0.00009 0.00012 -0.00013 -0.00016 -0.00020 0.00000 -0.00002 -0.00006 -0.00005 0.00014 -0.00000 0.00002 0.00028 0.00000 0.00001 -0.00010 -0.00034 -0.00009 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00015 -0.00093 0.00009 -0.00002 -0.00000 0.00018 -0.00001 0.00000 0.00012 -0.00012 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00003 0.00002 -0.00022 0.00004 -0.00000 -0.00002 0.00001 -0.00006 0.00012 -0.00007 0.00025 0.00017 0.00026 0.00018 0.00004 0.00003 0.00005 0.00004 -0.00040 -0.00037 -0.00013 -0.00010 0.00054 0.00049 0.00053 0.00048 -0.00004 -0.00007 -0.00006 0.00007 0.00004 0.00005 1.93976 2.89316 1.82575 1.86491 2.89552 1.83517 1.82481 3.33754 3.33821 1.93931 2.82775 1.86483 1.82567 1.82490 1.83504 2.63169 2.70624 2.63027 1.84564 1.92010 1.77076 1.83244 1.69244 1.95872 1.90789 2.00299 1.99755 1.77104 1.92498 1.84696 1.94164 1.69187 1.83213 1.88822 1.91655 1.88977 1.90242 1.96160 1.90501 3.09169 2.91277 3.08363 2.89351 3.10951 3.05325 3.13543 3.06479 -2.59322 1.43691 1.74879 -0.50426 -0.02031 -1.89762 1.94911 0.07179 -0.12426 1.84922 -2.00588 -0.03240 -1.68786 2.64648 0.55819 -1.39065 3.10616 -1.10261 0.97586 -0.95035 1.12407 -3.08065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.001278 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.605352e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0265 1.5309 0.9661 0.9869 1.5321 0.9711 0.9656 1.7662 1.7667 1.0263 1.4964 0.9868 0.9661 0.9657 0.9711 1.3926 1.4321 1.3919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7476 110.0132 101.4567 104.9913 96.9779 112.2795 109.3086 114.7639 114.4512 101.4628 110.2939 105.8226 111.2412 96.9443 104.9705 108.187 109.8093 108.278 109.0023 112.3898 109.148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 11 1 6 9 10 13 8 10 10 13 8 5 4 15 13 5 4 15 -1 -1 -1 -1 -2 -2 -2 177.1535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.8876 176.6792 165.787 178.1615 174.9417 179.6401 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 -148.595 82.3191 100.1833 -28.9026 -1.1658 -108.7273 111.6727 4.1112 -7.0962 105.9738 -114.9208 -1.8508 -96.7384 151.604 31.9517 -79.7059 177.9723 -63.1709 55.9161 -54.4548 64.402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0173988710 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8467,1.2148,-.4889;2.0864,1.8555,-.0001;2.6433,2.0309,-.7671;-3.2334,-.2024,1.3261;-2.5109,-.499,1.8909;2.5515,1.1396,.497;-3.2748,-.8728,.6346;-.0009,.7332,-.8407;.8465,1.2154,-.4934;-2.0826,1.8595,.0096;-2.5512,1.1455,.5062;-2.6406,2.041,-.755;3.2256,-.2135,1.3164;3.2658,-.8833,.6243;2.4996,-.5073,1.8782;.0022,-.7614,-.6638;1.1435,-1.2504,-1.2828;.0105,-1.0911,.6909;-1.1442,-1.2545,-1.2698; 0.000000 3.041771 0.000000 3.594878 0.963900 0.000000 3.316496 5.856099 6.626015 0.000000 3.371996 5.500432 6.326982 0.963823 0.000000 3.539160 0.987961 1.549472 5.996119 5.500541 0.000000 3.393536 6.048849 6.739386 0.963993 1.517077 6.165571 0.000000 1.034945 2.514509 2.946323 4.002447 3.909010 2.910224 3.933738 0.000000 1.693215 1.480000 1.992045 4.686836 4.460544 1.973280 4.755839 1.034959 0.000000 1.480337 4.168951 4.792269 2.703550 3.047201 4.714927 3.045910 2.514913 3.040934 0.000000 1.974915 4.718832 5.421001 1.718893 2.150225 5.102703 2.147965 2.913442 3.542372 0.987935 0.000000 1.992896 4.790519 5.283913 3.117009 3.670129 5.416535 3.289963 2.947194 3.593089 0.963894 1.549448 0.000000 4.677937 2.704043 3.117262 6.459032 5.772296 1.719469 6.569222 3.994959 3.313213 5.846527 5.989554 6.617166 0.000000 4.749122 3.046630 3.288780 6.572336 5.926411 2.149041 6.540596 3.928197 3.392175 6.042000 6.161760 6.733532 0.963928 0.000000 4.445968 3.046541 3.668828 5.767591 5.010548 2.149956 5.918087 3.896632 3.365247 5.485393 5.488578 6.312689 0.963852 1.516792 0.000000 2.157941 3.410637 3.844823 3.839448 3.593237 3.385301 3.526610 1.505056 2.156278 3.415955 3.394861 3.853116 3.822548 3.510743 3.572622 0.000000 3.266339 3.490144 3.644497 5.202117 4.898149 3.295794 4.831194 2.332419 2.606085 4.663654 4.753113 5.043056 3.487949 2.876758 3.518935 1.387408 0.000000 2.728379 3.670018 4.336334 3.422863 2.854471 3.386739 3.293012 2.382050 2.724216 3.681168 3.405682 4.350816 3.390897 3.262595 2.818869 1.394353 2.281376 0.000000 2.606920 4.660600 5.039021 3.494307 3.525442 4.744672 2.883003 2.332924 3.265919 3.494904 3.300594 3.655797 5.183402 4.813931 4.872982 1.387328 2.287815 2.281385 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8485,1.0542,-.718;2.0817,1.7957,-.3763;2.6405,1.7982,-1.1617;-3.2374,.0679,1.3603;-2.516,-.094,1.9786;2.5469,1.2091,.2683;-3.2753,-.7392,.8346;-.0005,.509,-.9522;.8447,1.0586,-.7184;-2.0873,1.7899,-.3779;-2.5558,1.2024,.2636;-2.6435,1.7957,-1.1651;3.2216,.0733,1.369;3.2653,-.7331,.8427;2.4946,-.0906,1.9802;.0053,-.9092,-.4483;1.1496,-1.5201,-.9406;.0103,-.9302,.9459;-1.1382,-1.5276,-.9326; 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0.000000 3.056095 0.000000 3.707144 0.966148 0.000000 3.186806 5.050044 5.923763 0.000000 2.890913 4.563190 5.369967 0.971126 0.000000 3.413533 0.986857 1.557197 4.808358 4.243743 0.000000 3.816714 5.932167 6.774840 0.965647 1.536459 5.691837 0.000000 1.026506 2.557337 3.035874 3.780956 3.244640 2.898523 4.415627 0.000000 1.674413 1.532095 2.072181 4.172886 3.644752 1.980363 4.943861 1.026285 0.000000 1.530923 4.149720 4.925823 2.731881 2.933624 4.476928 3.271277 2.556369 3.040968 0.000000 1.979391 4.445847 5.290087 1.766203 2.116437 4.562148 2.311961 2.900576 3.385624 0.986815 0.000000 2.074378 4.943587 5.643475 3.223096 3.469275 5.324847 3.518625 3.044709 3.708411 0.966105 1.557900 0.000000 4.235435 2.734701 3.217990 4.469188 3.802449 1.766684 5.266508 3.793021 3.200273 5.148942 4.887738 6.005586 0.000000 4.967109 3.254511 3.488831 5.284737 4.542837 2.299992 6.019496 4.384371 3.796014 6.001924 5.756752 6.822520 0.965700 0.000000 3.693566 2.937848 3.477759 3.806867 3.027935 2.116360 4.531376 3.255285 2.904827 4.640110 4.309308 5.426681 0.971065 1.536239 0.000000 2.140025 3.427831 3.806474 3.683223 2.880968 3.386356 4.133136 1.496381 2.136290 3.446125 3.422741 3.820841 3.639882 4.047552 2.843101 0.000000 3.264768 3.513315 3.550152 4.967683 4.096771 3.425655 5.429314 2.340818 2.595410 4.711755 4.770729 5.093546 3.697450 3.785627 3.052692 1.392631 0.000000 2.714179 3.652981 4.221017 2.853853 1.909798 3.261980 3.347648 2.396348 2.718768 3.653483 3.266352 4.201531 2.858576 3.346870 1.915306 1.432089 2.299795 0.000000 2.611156 4.699546 5.070114 3.846648 3.176172 4.745480 3.995933 2.341569 3.262411 3.569867 3.527524 3.596861 4.944017 5.350581 4.076201 1.391887 2.313753 2.301277 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8863,.0515,-1.3077;2.0007,1.0261,-1.5427;2.7476,.513,-1.878;-2.2246,1.5328,1.1763;-1.5013,.918,1.3808;2.2307,1.2563,-.6111;-2.9848,1.1965,1.6676;-.0252,-.4833,-1.146;.7867,.1138,-1.34;-2.1467,.903,-1.4809;-2.3303,1.1732,-.5497;-2.892,.3483,-1.746;2.2444,1.5248,1.135;3.0331,1.1436,1.5414;1.5266,.9087,1.3542;.0314,-1.1982,.1673;1.2266,-1.9108,.2232;.0045,-.2481,1.2386;-1.084,-2.0254,.2625; 1.0804305 0.8604494 0.7444913 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.19D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -1.57996275e-02 8.05526473e-01 1.04458131e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.002752390 -0.002752462 -0.000974527 0.000925157 0.002135605 0.001430186 0.001544916 0.001616025 -0.001941487 -0.001288223 0.001524265 0.000472091 0.002098161 -0.000816050 0.002549433 0.000559031 -0.000652457 0.000551955 -0.000849681 -0.002073571 -0.002274036 -0.000012404 0.002202259 0.000139455 -0.002778022 -0.002721599 -0.000950344 -0.000887726 0.002116659 0.001398917 -0.000563113 -0.000651170 0.000583535 -0.001518798 0.001617592 -0.001938826 0.001338651 0.001568761 0.000579156 0.000864678 -0.002105886 -0.002341495 -0.002098098 -0.000805717 0.002515959 -0.000037864 0.008055418 -0.000543456 0.009087837 -0.003357877 -0.004261483 -0.000003502 -0.001570194 0.009149360 -0.009133389 -0.003329601 -0.004144393 0.009149360 0.002958574 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.107634465490 -707.107635263937 -0.000000798447 -707.107635255441 0.000000008496 -707.107635277224 -0.000000021783 -707.107635277283 -0.000000000059 -707.107635277280 0.000000000003 -707.107635277 6 7.048374206602e+02 -2.804916673492e+03 8.295438771984e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT23710S Fri Apr 21 23:11:15 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.576162 -0.763588 0.330763 -0.580272 0.302817 0.448464 0.301998 -0.915458 0.574974 -0.764685 0.448968 0.330983 -0.579666 0.301597 0.302675 0.902676 -0.406640 -0.405488 -0.406279 -0.00000 -24.66076 -24.65157 -24.65142 -19.16844 -19.13841 -19.13825 -19.13521 -19.13510 -6.87422 -1.21228 -1.16878 -1.16694 -1.06855 -1.03216 -1.02832 -1.01757 -1.01488 -0.59688 -0.58656 -0.55227 -0.54786 -0.54689 -0.53761 -0.52793 -0.51412 -0.50258 -0.44432 -0.43624 -0.42696 -0.41762 -0.41019 -0.40946 -0.40543 -0.39565 -0.39020 -0.38016 -0.37329 -0.34456 -0.33751 -0.33079 -0.32936 -0.00598 0.01811 0.02867 0.03054 0.07660 0.08145 0.09315 0.10016 0.10827 0.12882 0.14200 0.14243 0.15061 0.15986 0.16078 0.17211 0.17571 0.17773 0.19009 0.19900 0.20776 0.21278 0.21769 0.22338 0.23896 0.24458 0.25256 0.25470 0.26147 0.27122 0.27869 0.28223 0.29075 0.29453 0.29991 0.30320 0.31765 0.32042 0.32283 0.33404 0.34901 0.37402 0.38469 0.39120 0.41069 0.42436 0.46225 0.47279 0.49426 0.49729 0.50424 0.51376 0.52718 0.53634 0.54153 0.55883 0.56668 0.58449 0.59786 0.62515 0.66413 0.66821 0.67260 0.74278 0.91225 0.92543 0.95111 0.95969 0.97272 0.99472 0.99816 1.00171 1.01293 1.02393 1.03301 1.06511 1.08509 1.08593 1.09967 1.11561 1.17002 1.22213 1.22398 1.24498 1.26081 1.26379 1.28890 1.30843 1.32340 1.34647 1.34842 1.35455 1.36735 1.37622 1.38033 1.39517 1.40273 1.40865 1.43733 1.44300 1.44987 1.47738 1.47813 1.53926 1.54580 1.57687 1.58795 1.62505 1.62778 1.64239 1.65597 1.69959 1.71130 1.75851 1.77067 1.79806 1.86406 1.94911 1.99878 2.00883 2.01446 2.01998 2.03076 2.03306 2.09809 2.19418 2.19660 2.25289 2.28448 2.31473 2.36186 2.36943 2.39778 2.40234 2.59043 2.59911 2.62996 2.66149 2.68841 2.69853 2.72897 2.76529 2.81360 2.86596 3.08549 3.08969 3.10271 3.11801 3.12262 3.15133 3.15666 3.17465 3.24414 3.25342 3.29822 3.30297 3.32479 3.32799 3.45440 3.58810 3.67580 3.69137 3.70734 3.76865 3.79368 3.79494 3.80066 3.80345 3.83221 3.83926 3.86668 3.87091 3.88389 3.90502 3.90854 3.92110 3.94501 3.97222 4.07841 4.23492 4.25516 4.37524 4.62821 4.64985 4.98008 4.99274 4.99916 5.01298 5.08047 5.33779 5.37024 5.38358 5.41140 5.52430 5.61223 5.61799 5.64850 5.65154 5.76115 6.30875 6.31889 6.32274 6.38554 6.40471 6.44114 6.51228 6.61253 6.61565 14.53163 49.86049 49.87084 49.88186 49.90891 49.95145 66.82732 66.83023 66.84655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.576995 -0.746767 0.331572 -0.651904 0.318719 0.434744 0.321828 -0.872296 0.572768 -0.747605 0.433913 0.332257 -0.647964 0.319146 0.316585 0.914798 -0.392616 -0.422424 -0.391752 -0.00000 -7.40203593e-02 4.12507610e-01 -7.01778417e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1881 1.0485 -0.1784 1.0801 -27.1947 -78.0221 -50.7963 0.5217 -1.0833 3.8713 24.8097 -26.0177 1.2081 0.5217 -1.0833 3.8713 -2.2077 -12.4074 10.9618 -0.4816 5.6912 3.4810 0.1436 -11.6020 -2.1235 -2.5428 -518.7224 -713.2761 -436.4461 7.2005 -5.0700 -3.2541 -11.4236 -11.5654 19.9682 -315.0864 -123.3080 -210.4330 30.2535 -1.0484 -0.7668 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1076353 4.245E-9 1.582E-5 18.4697006,-7.0099628,-11.4597377,0.1242796,-0.5447755,-10.2751917 C01 [X(B1F3H10O5)] -0.0645577 0.2740546 0.3182654 0.000027803 -0.000014056 -0.000038126 0.000008594 0.000020225 0.000018617 0.000004907 0.000000177 0.000011963 0.000009346 -0.000011993 -0.000006144 -0.000001101 0.000004201 -0.000004461 -0.000010490 0.000004549 0.000009732 -0.000019357 0.000011468 -0.000027189 0.000014298 -0.000001782 0.000024884 -0.000025380 -0.000010499 -0.000010778 -0.000003669 0.000003073 0.000008038 -0.000024032 -0.000007884 -0.000008077 0.000004495 -0.000014231 -0.000031298 -0.000000698 0.000002852 0.000006799 -0.000008867 0.000005756 0.000028634 -0.000005219 0.000008760 0.000010216 0.000002259 -0.000000449 -0.000047764 0.000013460 0.000002588 0.000016491 -0.000002190 -0.000006443 0.000032992 0.000015841 0.000003687 0.000005468 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8541,1.2242,-.7396;2.0554,1.8464,-.0416;2.799,1.8498,-.6585;-2.2145,-.1085,1.8155;-1.5076,-.6197,1.3889;2.2705,1.1592,.6333;-2.9911,-.6816,1.784;-.007,.7871,-1.1205;.82,1.2376,-.7128;-2.094,1.8448,-.0906;-2.2915,1.19,.6208;-2.8442,1.808,-.6982;2.2534,-.2009,1.7607;3.026,-.767,1.6377;1.5193,-.6854,1.3491;.0085,-.708,-1.0593;1.1883,-1.1549,-1.6491;-.0221,-1.1381,.3063;-1.1244,-1.1835,-1.7133; Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization 5H2O-BF3/ CONF1 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8541,1.2242,-.7396;2.0554,1.8464,-.0416;2.799,1.8498,-.6585;-2.2145,-.1085,1.8155;-1.5076,-.6197,1.3889;2.2705,1.1592,.6333;-2.9911,-.6816,1.784;-.007,.7871,-1.1205;.82,1.2376,-.7128;-2.094,1.8448,-.0906;-2.2915,1.19,.6208;-2.8442,1.808,-.6982;2.2534,-.2009,1.7607;3.026,-.767,1.6377;1.5193,-.6854,1.3491;.0085,-.7079,-1.0593;1.1883,-1.1549,-1.6491;-.0221,-1.1381,.3063;-1.1244,-1.1835,-1.7133; Optimization 5H2O-BF3/ CONF1 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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/5H2O/5H2O-BF3/water/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0265 1.5309 0.9661 0.9869 1.5321 0.9711 0.9656 1.7662 1.7667 1.0263 1.4964 0.9868 0.9661 0.9657 0.9711 1.3926 1.4321 1.3919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7476 110.0132 101.4567 104.9913 96.9779 112.2795 109.3086 114.7639 114.4512 101.4628 110.2939 105.8226 111.2412 96.9443 104.9705 108.187 109.8093 108.278 109.0023 112.3898 109.148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 5 4 15 13 5 4 15 13 -1 -1 -1 -1 -2 -2 -2 -2 177.1535 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.8876 176.6792 165.787 178.1615 174.9417 179.6401 175.6036 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 -148.595 82.3191 100.1833 -28.9026 -1.1658 -108.7273 111.6727 4.1112 -7.0962 105.9738 -114.9208 -1.8508 -96.7384 151.604 31.9517 -79.7059 177.9723 -63.1709 55.9161 -54.4548 64.402 -176.511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00162 0.00283 0.00501 0.00606 0.00842 0.00977 0.01072 0.01108 0.01188 0.01221 0.01347 0.01566 0.02156 0.02260 0.02416 0.02803 0.03237 0.03312 0.03467 0.03493 0.04210 0.05047 0.05157 0.07076 0.07348 0.07602 0.08221 0.08815 0.09209 0.10001 0.10433 0.14411 0.18760 0.19057 0.26335 0.29726 0.32893 0.33692 0.35523 0.39744 0.45250 0.45372 0.49329 0.49902 0.52360 0.52384 0.52523 0.52566 0.68554 0.72577 Angle between quadratic step and forces= 52.23 degrees. 1 2 3 0.00097549 0.00000174 0.00000000 0.00000175 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93982 2.89303 1.82576 1.86489 2.89524 1.83516 1.82481 3.33764 3.33855 1.93940 2.82775 1.86481 1.82567 1.82491 1.83505 2.63169 2.70626 2.63028 1.84564 1.92009 1.77075 1.83244 1.69258 1.95965 1.90779 2.00301 1.99755 1.77086 1.92499 1.84695 1.94153 1.69200 1.83208 1.88822 1.91653 1.88981 1.90245 1.96157 1.90499 3.09191 2.91274 3.08363 2.89353 3.10950 3.05331 3.13531 3.06486 -2.59347 1.43674 1.74853 -0.50444 -0.02035 -1.89765 1.94906 0.07175 -0.12385 1.84959 -2.00575 -0.03230 -1.68840 2.64599 0.55766 -1.39113 3.10620 -1.10254 0.97592 -0.95042 1.12403 -3.08070 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00067 0.00001 -0.00002 0.00086 0.00001 0.00001 -0.00002 0.00020 -0.00022 0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00008 0.00015 -0.00009 -0.00009 -0.00024 -0.00033 0.00002 -0.00013 -0.00358 0.00005 -0.00006 0.00027 0.00001 -0.00096 -0.00005 0.00135 0.00006 0.00006 0.00001 -0.00008 -0.00007 -0.00001 0.00015 -0.00001 -0.00030 -0.00002 0.00008 0.00038 0.00011 0.00011 0.00006 -0.00033 0.00005 -0.00017 0.00039 0.00017 0.00078 0.00042 0.00036 -0.00000 0.00011 -0.00101 0.00091 -0.00022 0.00015 0.00060 0.00044 0.00089 -0.00034 -0.00039 -0.00049 -0.00007 -0.00012 -0.00022 -0.00016 0.00067 0.00001 -0.00002 0.00086 0.00001 0.00001 -0.00002 0.00020 -0.00022 0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00008 0.00015 -0.00009 -0.00009 -0.00024 -0.00033 0.00001 -0.00013 -0.00358 0.00005 -0.00006 0.00027 0.00001 -0.00096 -0.00005 0.00135 0.00006 0.00005 0.00001 -0.00008 -0.00007 -0.00001 0.00015 -0.00001 -0.00030 -0.00002 0.00008 0.00038 0.00011 0.00011 0.00006 -0.00033 0.00005 -0.00017 0.00039 0.00017 0.00078 0.00042 0.00036 -0.00000 0.00012 -0.00101 0.00091 -0.00022 0.00015 0.00060 0.00044 0.00089 -0.00034 -0.00039 -0.00049 -0.00007 -0.00012 -0.00022 1.93965 2.89370 1.82576 1.86487 2.89610 1.83517 1.82482 3.33763 3.33875 1.93918 2.82778 1.86485 1.82569 1.82490 1.83504 2.63161 2.70640 2.63020 1.84555 1.91985 1.77042 1.83246 1.69245 1.95607 1.90785 2.00294 1.99782 1.77087 1.92404 1.84690 1.94287 1.69206 1.83214 1.88823 1.91646 1.88973 1.90244 1.96172 1.90498 3.09161 2.91272 3.08371 2.89391 3.10962 3.05342 3.13538 3.06453 -2.59342 1.43657 1.74892 -0.50427 -0.01957 -1.89723 1.94941 0.07175 -0.12374 1.84858 -2.00484 -0.03252 -1.68825 2.64659 0.55811 -1.39024 3.10586 -1.10293 0.97543 -0.95049 1.12390 -3.08092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.005842 0.000975 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.128194e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.4361808900 19 19 19 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) -0.0181779998 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.056095 0.000000 3.707144 0.966148 0.000000 3.186806 5.050044 5.923763 0.000000 2.890913 4.563190 5.369967 0.971126 0.000000 3.413533 0.986857 1.557197 4.808358 4.243743 0.000000 3.816714 5.932167 6.774840 0.965647 1.536459 5.691837 0.000000 1.026506 2.557337 3.035874 3.780956 3.244640 2.898523 4.415627 0.000000 1.674413 1.532095 2.072181 4.172886 3.644752 1.980363 4.943861 1.026285 0.000000 1.530923 4.149720 4.925823 2.731881 2.933624 4.476928 3.271277 2.556369 3.040968 0.000000 1.979391 4.445847 5.290087 1.766203 2.116437 4.562148 2.311961 2.900576 3.385624 0.986815 0.000000 2.074378 4.943587 5.643475 3.223096 3.469275 5.324847 3.518625 3.044709 3.708411 0.966105 1.557900 0.000000 4.235435 2.734701 3.217990 4.469188 3.802449 1.766684 5.266508 3.793021 3.200273 5.148942 4.887738 6.005586 0.000000 4.967109 3.254511 3.488831 5.284737 4.542837 2.299992 6.019496 4.384371 3.796014 6.001924 5.756752 6.822520 0.965700 0.000000 3.693566 2.937848 3.477759 3.806867 3.027935 2.116360 4.531376 3.255285 2.904827 4.640110 4.309308 5.426681 0.971065 1.536239 0.000000 2.140025 3.427831 3.806474 3.683223 2.880968 3.386356 4.133136 1.496381 2.136290 3.446125 3.422741 3.820841 3.639882 4.047552 2.843101 0.000000 3.264768 3.513315 3.550152 4.967683 4.096771 3.425655 5.429314 2.340818 2.595410 4.711755 4.770729 5.093546 3.697450 3.785627 3.052692 1.392631 0.000000 2.714179 3.652981 4.221017 2.853853 1.909798 3.261980 3.347648 2.396348 2.718768 3.653483 3.266352 4.201531 2.858576 3.346870 1.915306 1.432089 2.299795 0.000000 2.611156 4.699546 5.070114 3.846648 3.176172 4.745480 3.995933 2.341569 3.262411 3.569867 3.527524 3.596861 4.944017 5.350581 4.076201 1.391887 2.313753 2.301277 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8863,.0515,-1.3077;2.0007,1.0261,-1.5427;2.7476,.513,-1.878;-2.2246,1.5328,1.1763;-1.5013,.918,1.3808;2.2307,1.2563,-.6111;-2.9848,1.1965,1.6676;-.0252,-.4833,-1.146;.7867,.1138,-1.34;-2.1467,.903,-1.4809;-2.3303,1.1732,-.5497;-2.892,.3483,-1.746;2.2444,1.5248,1.135;3.0331,1.1436,1.5414;1.5266,.9087,1.3542;.0314,-1.1982,.1673;1.2266,-1.9108,.2232;.0045,-.2481,1.2386;-1.084,-2.0254,.2625; 1.0804305 0.8604494 0.7444913 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= 258 RedAO= T EigKep= 2.19D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107635277284 -707.107635277 1 7.048374193997e+02 -2.804916656981e+03 8.295438619483e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.65D+01 1.24D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.67D+00 1.76D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 4.16D-02 2.55D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.04D-04 9.97D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 2.68D-07 6.00D-05. 35 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 5.11D-10 2.07D-06. 5 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 5.33D-13 7.01D-08. 3 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 6.19D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 328 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.076 0.200 66.873 0.023 1.119 69.453 71.192 0.176 63.230 -0.094 1.081 65.111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4539S Fri Apr 21 23:21:13 2023 -24.66076 -24.65157 -24.65142 -19.16844 -19.13841 -19.13825 -19.13521 -19.13510 -6.87422 -1.21228 -1.16878 -1.16694 -1.06855 -1.03216 -1.02832 -1.01757 -1.01488 -0.59688 -0.58656 -0.55227 -0.54786 -0.54689 -0.53761 -0.52793 -0.51412 -0.50258 -0.44432 -0.43624 -0.42696 -0.41762 -0.41019 -0.40946 -0.40543 -0.39565 -0.39020 -0.38016 -0.37329 -0.34456 -0.33751 -0.33079 -0.32936 -0.00598 0.01811 0.02867 0.03054 0.07660 0.08145 0.09315 0.10016 0.10827 0.12882 0.14200 0.14243 0.15061 0.15986 0.16078 0.17211 0.17571 0.17773 0.19009 0.19900 0.20776 0.21278 0.21769 0.22338 0.23896 0.24458 0.25256 0.25470 0.26147 0.27122 0.27869 0.28223 0.29075 0.29453 0.29991 0.30320 0.31765 0.32042 0.32283 0.33404 0.34901 0.37402 0.38469 0.39120 0.41069 0.42436 0.46225 0.47279 0.49426 0.49729 0.50424 0.51376 0.52718 0.53634 0.54153 0.55883 0.56668 0.58449 0.59786 0.62515 0.66413 0.66821 0.67260 0.74278 0.91225 0.92543 0.95111 0.95969 0.97272 0.99472 0.99816 1.00171 1.01293 1.02393 1.03301 1.06511 1.08509 1.08593 1.09967 1.11561 1.17002 1.22213 1.22398 1.24498 1.26081 1.26379 1.28890 1.30843 1.32340 1.34647 1.34842 1.35455 1.36735 1.37622 1.38033 1.39517 1.40273 1.40865 1.43733 1.44300 1.44987 1.47738 1.47813 1.53926 1.54580 1.57687 1.58795 1.62505 1.62778 1.64239 1.65597 1.69959 1.71130 1.75851 1.77067 1.79806 1.86406 1.94911 1.99878 2.00883 2.01446 2.01998 2.03076 2.03306 2.09809 2.19418 2.19660 2.25289 2.28448 2.31473 2.36186 2.36943 2.39778 2.40234 2.59043 2.59911 2.62996 2.66149 2.68841 2.69853 2.72897 2.76529 2.81360 2.86596 3.08549 3.08969 3.10271 3.11801 3.12262 3.15133 3.15666 3.17465 3.24414 3.25342 3.29822 3.30297 3.32479 3.32799 3.45440 3.58810 3.67580 3.69137 3.70734 3.76865 3.79368 3.79494 3.80066 3.80345 3.83221 3.83926 3.86668 3.87091 3.88389 3.90502 3.90854 3.92110 3.94501 3.97222 4.07841 4.23492 4.25516 4.37524 4.62821 4.64985 4.98008 4.99274 4.99916 5.01298 5.08047 5.33779 5.37024 5.38358 5.41140 5.52430 5.61223 5.61799 5.64850 5.65154 5.76115 6.30875 6.31889 6.32274 6.38554 6.40471 6.44114 6.51228 6.61253 6.61565 14.53163 49.86049 49.87084 49.88186 49.90891 49.95145 66.82732 66.83023 66.84655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.576995 -0.746767 0.331572 -0.651904 0.318719 0.434744 0.321828 -0.872296 0.572768 -0.747605 0.433913 0.332257 -0.647964 0.319146 0.316585 0.914798 -0.392616 -0.422424 -0.391752 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.019550 -0.011356 0.277468 0.018565 -0.012233 0.914798 -0.392616 -0.422424 -0.391752 0.00000 -7.40202953e-02 4.12507641e-01 -7.01778617e-02 7.40758760e+01 2.00016401e-01 6.68726702e+01 2.28293199e-02 1.11930910e+00 6.94534544e+01 -0.0011 0.0004 0.0009 7.9578 17.9431 24.9062 35.7531 43.4986 48.3216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9301 42.6227 47.5041 77.9851 100.0458 110.2444 140.7552 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8541,1.2242,-.7396;2.0554,1.8464,-.0416;2.799,1.8498,-.6585;-2.2145,-.1085,1.8155;-1.5076,-.6197,1.3889;2.2705,1.1592,.6333;-2.9911,-.6816,1.784;-.007,.7871,-1.1205;.82,1.2376,-.7128;-2.094,1.8448,-.0906;-2.2915,1.19,.6208;-2.8442,1.808,-.6982;2.2534,-.2009,1.7607;3.026,-.767,1.6377;1.5193,-.6854,1.3491;.0085,-.708,-1.0593;1.1883,-1.1549,-1.6491;-.0221,-1.1381,.3063;-1.1244,-1.1835,-1.7133; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8541,1.2242,-.7396;2.0554,1.8464,-.0416;2.799,1.8498,-.6585;-2.2145,-.1085,1.8155;-1.5076,-.6197,1.3889;2.2705,1.1592,.6333;-2.9911,-.6816,1.784;-.007,.7871,-1.1205;.82,1.2376,-.7128;-2.094,1.8448,-.0906;-2.2915,1.19,.6208;-2.8442,1.808,-.6982;2.2534,-.2009,1.7607;3.026,-.767,1.6377;1.5193,-.6854,1.3491;.0085,-.7079,-1.0593;1.1883,-1.1549,-1.6491;-.0221,-1.1381,.3063;-1.1244,-1.1835,-1.7133; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF1 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 563.4361808900 19 19 19 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) -0.0181779998 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.056095 0.000000 3.707144 0.966148 0.000000 3.186806 5.050044 5.923763 0.000000 2.890913 4.563190 5.369967 0.971126 0.000000 3.413533 0.986857 1.557197 4.808358 4.243743 0.000000 3.816714 5.932167 6.774840 0.965647 1.536459 5.691837 0.000000 1.026506 2.557337 3.035874 3.780956 3.244640 2.898523 4.415627 0.000000 1.674413 1.532095 2.072181 4.172886 3.644752 1.980363 4.943861 1.026285 0.000000 1.530923 4.149720 4.925823 2.731881 2.933624 4.476928 3.271277 2.556369 3.040968 0.000000 1.979391 4.445847 5.290087 1.766203 2.116437 4.562148 2.311961 2.900576 3.385624 0.986815 0.000000 2.074378 4.943587 5.643475 3.223096 3.469275 5.324847 3.518625 3.044709 3.708411 0.966105 1.557900 0.000000 4.235435 2.734701 3.217990 4.469188 3.802449 1.766684 5.266508 3.793021 3.200273 5.148942 4.887738 6.005586 0.000000 4.967109 3.254511 3.488831 5.284737 4.542837 2.299992 6.019496 4.384371 3.796014 6.001924 5.756752 6.822520 0.965700 0.000000 3.693566 2.937848 3.477759 3.806867 3.027935 2.116360 4.531376 3.255285 2.904827 4.640110 4.309308 5.426681 0.971065 1.536239 0.000000 2.140025 3.427831 3.806474 3.683223 2.880968 3.386356 4.133136 1.496381 2.136290 3.446125 3.422741 3.820841 3.639882 4.047552 2.843101 0.000000 3.264768 3.513315 3.550152 4.967683 4.096771 3.425655 5.429314 2.340818 2.595410 4.711755 4.770729 5.093546 3.697450 3.785627 3.052692 1.392631 0.000000 2.714179 3.652981 4.221017 2.853853 1.909798 3.261980 3.347648 2.396348 2.718768 3.653483 3.266352 4.201531 2.858576 3.346870 1.915306 1.432089 2.299795 0.000000 2.611156 4.699546 5.070114 3.846648 3.176172 4.745480 3.995933 2.341569 3.262411 3.569867 3.527524 3.596861 4.944017 5.350581 4.076201 1.391887 2.313753 2.301277 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8863,.0515,-1.3077;2.0007,1.0261,-1.5427;2.7476,.513,-1.878;-2.2246,1.5328,1.1763;-1.5013,.918,1.3808;2.2307,1.2563,-.6111;-2.9848,1.1965,1.6676;-.0252,-.4833,-1.146;.7867,.1138,-1.34;-2.1467,.903,-1.4809;-2.3303,1.1732,-.5497;-2.892,.3483,-1.746;2.2444,1.5248,1.135;3.0331,1.1436,1.5414;1.5266,.9087,1.3542;.0314,-1.1982,.1673;1.2266,-1.9108,.2232;.0045,-.2481,1.2386;-1.084,-2.0254,.2625; 1.0804305 0.8604494 0.7444913 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= 258 RedAO= T EigKep= 2.19D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107635277288 -707.107635277 1 7.048374215383e+02 -2.804916658761e+03 8.295438615897e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT111.300S Fri Apr 21 23:21:29 2023 -24.66076 -24.65157 -24.65142 -19.16844 -19.13841 -19.13825 -19.13521 -19.13510 -6.87422 -1.21228 -1.16878 -1.16694 -1.06855 -1.03216 -1.02832 -1.01757 -1.01488 -0.59688 -0.58656 -0.55227 -0.54786 -0.54689 -0.53761 -0.52793 -0.51412 -0.50258 -0.44432 -0.43624 -0.42696 -0.41762 -0.41019 -0.40946 -0.40543 -0.39565 -0.39020 -0.38016 -0.37329 -0.34456 -0.33751 -0.33079 -0.32936 -0.00598 0.01811 0.02867 0.03054 0.07660 0.08145 0.09315 0.10016 0.10827 0.12882 0.14200 0.14243 0.15061 0.15986 0.16078 0.17211 0.17571 0.17773 0.19009 0.19900 0.20776 0.21278 0.21769 0.22338 0.23896 0.24458 0.25256 0.25470 0.26147 0.27122 0.27869 0.28223 0.29075 0.29453 0.29991 0.30320 0.31765 0.32042 0.32283 0.33404 0.34901 0.37402 0.38469 0.39120 0.41069 0.42436 0.46225 0.47279 0.49426 0.49729 0.50424 0.51376 0.52718 0.53634 0.54153 0.55883 0.56668 0.58449 0.59786 0.62515 0.66413 0.66821 0.67260 0.74278 0.91225 0.92543 0.95111 0.95969 0.97272 0.99472 0.99816 1.00171 1.01293 1.02393 1.03301 1.06511 1.08509 1.08593 1.09967 1.11561 1.17002 1.22213 1.22398 1.24498 1.26081 1.26379 1.28890 1.30843 1.32340 1.34647 1.34842 1.35455 1.36735 1.37622 1.38033 1.39517 1.40273 1.40865 1.43733 1.44300 1.44987 1.47738 1.47813 1.53926 1.54580 1.57687 1.58795 1.62505 1.62778 1.64239 1.65597 1.69959 1.71130 1.75851 1.77067 1.79806 1.86406 1.94911 1.99878 2.00883 2.01446 2.01998 2.03076 2.03306 2.09809 2.19418 2.19660 2.25289 2.28448 2.31473 2.36186 2.36943 2.39778 2.40234 2.59043 2.59911 2.62996 2.66149 2.68841 2.69853 2.72897 2.76529 2.81360 2.86596 3.08549 3.08969 3.10271 3.11801 3.12262 3.15133 3.15666 3.17465 3.24414 3.25342 3.29822 3.30297 3.32479 3.32799 3.45440 3.58810 3.67580 3.69137 3.70734 3.76865 3.79368 3.79494 3.80066 3.80345 3.83221 3.83926 3.86668 3.87091 3.88389 3.90502 3.90854 3.92110 3.94501 3.97222 4.07841 4.23492 4.25516 4.37524 4.62821 4.64985 4.98008 4.99274 4.99916 5.01298 5.08047 5.33779 5.37024 5.38358 5.41140 5.52430 5.61223 5.61799 5.64850 5.65154 5.76115 6.30875 6.31889 6.32274 6.38554 6.40471 6.44114 6.51228 6.61253 6.61565 14.53163 49.86049 49.87084 49.88186 49.90891 49.95145 66.82732 66.83023 66.84655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.576996 -0.746767 0.331572 -0.651904 0.318719 0.434744 0.321828 -0.872296 0.572768 -0.747605 0.433913 0.332257 -0.647964 0.319146 0.316585 0.914798 -0.392616 -0.422424 -0.391752 0.00000 -0.1881 1.0485 -0.1784 1.0801 -27.1947 -78.0221 -50.7963 0.5217 -1.0833 3.8713 24.8097 -26.0177 1.2081 0.5217 -1.0833 3.8713 -2.2077 -12.4074 10.9618 -0.4816 5.6912 3.4810 0.1436 -11.6020 -2.1235 -2.5428 -518.7224 -713.2761 -436.4461 7.2005 -5.0700 -3.2541 -11.4236 -11.5654 19.9683 -315.0864 -123.3080 -210.4330 30.2535 -1.0484 -0.7668 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1076353 RMSD=1.177e-09 Dipole=-0.0645578,0.2740546,0.3182655 Quadrupole=18.4697002,-7.0099624,-11.4597378,0.1242796,-0.5447758,-10.2751918 PG=C01 [X(B1F3H10O5)] 0 -0.8541168389 1.2242364196 -0.7396138204 0 2.0554259896 1.8463631666 -0.0415890947 0 2.7989648192 1.8498015897 -0.6585009914 0 -2.214532926 -0.1084877397 1.8155475287 0 -1.5076188228 -0.6196548287 1.3888543696 0 2.2704975307 1.1591815888 0.6332531136 0 -2.9911114321 -0.6815521344 1.7839809794 0 -0.0070489831 0.7870962274 -1.1205335103 0 0.8200281562 1.2375935833 -0.7127882011 0 -2.0940044723 1.8448223747 -0.090555508 0 -2.2915289039 1.1899993282 0.6207770157 0 -2.8442160929 1.8080454716 -0.6981648098 0 2.253362985 -0.2008782297 1.7606907462 0 3.0260009208 -0.7669986204 1.6377468861 0 1.5193417682 -0.6853713851 1.3490521607 0 0.0085323856 -0.7079500069 -1.0593015879 0 1.1882894836 -1.1548651829 -1.6490983647 0 -0.0221333882 -1.1380927359 0.3063179106 0 -1.1243958149 -1.1834658749 -1.713294244 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8541,1.2242,-.7396;2.0554,1.8464,-.0416;2.799,1.8498,-.6585;-2.2145,-.1085,1.8155;-1.5076,-.6197,1.3889;2.2705,1.1592,.6333;-2.9911,-.6816,1.784;-.007,.7871,-1.1205;.82,1.2376,-.7128;-2.094,1.8448,-.0906;-2.2915,1.19,.6208;-2.8442,1.808,-.6982;2.2534,-.2009,1.7607;3.026,-.767,1.6377;1.5193,-.6854,1.3491;.0085,-.7079,-1.0593;1.1883,-1.1549,-1.6491;-.0221,-1.1381,.3063;-1.1244,-1.1835,-1.7133; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF1 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 563.4361808900 19 19 19 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) -0.0181779998 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.056095 0.000000 3.707144 0.966148 0.000000 3.186806 5.050044 5.923763 0.000000 2.890913 4.563190 5.369967 0.971126 0.000000 3.413533 0.986857 1.557197 4.808358 4.243743 0.000000 3.816714 5.932167 6.774840 0.965647 1.536459 5.691837 0.000000 1.026506 2.557337 3.035874 3.780956 3.244640 2.898523 4.415627 0.000000 1.674413 1.532095 2.072181 4.172886 3.644752 1.980363 4.943861 1.026285 0.000000 1.530923 4.149720 4.925823 2.731881 2.933624 4.476928 3.271277 2.556369 3.040968 0.000000 1.979391 4.445847 5.290087 1.766203 2.116437 4.562148 2.311961 2.900576 3.385624 0.986815 0.000000 2.074378 4.943587 5.643475 3.223096 3.469275 5.324847 3.518625 3.044709 3.708411 0.966105 1.557900 0.000000 4.235435 2.734701 3.217990 4.469188 3.802449 1.766684 5.266508 3.793021 3.200273 5.148942 4.887738 6.005586 0.000000 4.967109 3.254511 3.488831 5.284737 4.542837 2.299992 6.019496 4.384371 3.796014 6.001924 5.756752 6.822520 0.965700 0.000000 3.693566 2.937848 3.477759 3.806867 3.027935 2.116360 4.531376 3.255285 2.904827 4.640110 4.309308 5.426681 0.971065 1.536239 0.000000 2.140025 3.427831 3.806474 3.683223 2.880968 3.386356 4.133136 1.496381 2.136290 3.446125 3.422741 3.820841 3.639882 4.047552 2.843101 0.000000 3.264768 3.513315 3.550152 4.967683 4.096771 3.425655 5.429314 2.340818 2.595410 4.711755 4.770729 5.093546 3.697450 3.785627 3.052692 1.392631 0.000000 2.714179 3.652981 4.221017 2.853853 1.909798 3.261980 3.347648 2.396348 2.718768 3.653483 3.266352 4.201531 2.858576 3.346870 1.915306 1.432089 2.299795 0.000000 2.611156 4.699546 5.070114 3.846648 3.176172 4.745480 3.995933 2.341569 3.262411 3.569867 3.527524 3.596861 4.944017 5.350581 4.076201 1.391887 2.313753 2.301277 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8863,.0515,-1.3077;2.0007,1.0261,-1.5427;2.7476,.513,-1.878;-2.2246,1.5328,1.1763;-1.5013,.918,1.3808;2.2307,1.2563,-.6111;-2.9848,1.1965,1.6676;-.0252,-.4833,-1.146;.7867,.1138,-1.34;-2.1467,.903,-1.4809;-2.3303,1.1732,-.5497;-2.892,.3483,-1.746;2.2444,1.5248,1.135;3.0331,1.1436,1.5414;1.5266,.9087,1.3542;.0314,-1.1982,.1673;1.2266,-1.9108,.2232;.0045,-.2481,1.2386;-1.084,-2.0254,.2625; 1.0804305 0.8604494 0.7444913 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= 258 RedAO= T EigKep= 2.19D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107635277288 -707.107635277 1 7.048374215383e+02 -2.804916658761e+03 8.295438615897e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.8944 157.05 0.0061 0.000 40 43 0.19880 41 42 0.65782 -706.817522584 2 Singlet-A 7.9362 156.23 0.1140 0.000 40 42 0.65978 40 44 0.10349 41 43 0.20513 3 Singlet-A 8.1390 152.33 0.0273 0.000 38 43 0.14759 39 42 0.66590 41 42 -0.10046 4 Singlet-A 8.3322 148.80 0.0923 0.000 38 42 0.65257 39 43 0.21917 5 Singlet-A 8.7411 141.84 0.0232 0.000 40 42 -0.22455 41 43 0.65107 6 Singlet-A 8.7759 141.28 0.0012 0.000 40 43 0.65252 41 42 -0.21641 7 Singlet-A 8.9273 138.88 0.0169 0.000 37 42 -0.23640 38 42 -0.23259 39 43 0.58744 40 44 0.11200 8 Singlet-A 9.0340 137.24 0.0002 0.000 38 43 0.34742 39 42 -0.18030 39 45 -0.11653 41 44 0.37555 41 45 0.39958 9 Singlet-A 9.1242 135.88 0.0108 0.000 37 42 -0.16775 39 43 -0.24354 40 44 0.46518 40 45 0.41205 10 Singlet-A 9.1386 135.67 0.0016 0.000 38 43 0.51822 39 45 -0.11140 41 44 -0.41552 41 45 -0.11970 11 Singlet-A 9.1510 135.49 0.0214 0.000 37 42 0.62123 39 43 0.16114 40 44 0.24437 12 Singlet-A 9.1816 135.04 0.0004 0.000 38 43 -0.19807 41 44 -0.38529 41 45 0.54325 13 Singlet-A 9.2203 134.47 0.0062 0.000 37 42 0.11871 40 44 -0.41614 40 45 0.54418 14 Singlet-A 9.2762 133.66 0.0107 0.000 36 42 0.15963 38 43 0.12943 39 44 0.48651 39 45 0.44321 15 Singlet-A 9.3144 133.11 0.0052 0.000 36 42 0.67325 39 45 -0.12693 16 Singlet-A 9.3876 132.07 0.0004 0.000 38 43 -0.11727 39 44 0.48636 39 45 -0.48469 17 Singlet-A 9.4386 131.36 0.0152 0.000 38 44 0.47812 38 45 0.48797 18 Singlet-A 9.5534 129.78 0.0087 0.000 38 44 0.49676 38 45 -0.47431 19 Singlet-A 9.5980 129.18 0.0027 0.000 35 42 0.67543 20 Singlet-A 9.7415 127.27 0.0722 0.000 33 43 -0.11537 34 42 0.67011 PT3815.800S Fri Apr 21 23:29:27 2023 -24.66076 -24.65157 -24.65142 -19.16844 -19.13841 -19.13825 -19.13521 -19.13510 -6.87422 -1.21228 -1.16878 -1.16694 -1.06855 -1.03216 -1.02832 -1.01757 -1.01488 -0.59688 -0.58656 -0.55227 -0.54786 -0.54689 -0.53761 -0.52793 -0.51412 -0.50258 -0.44432 -0.43624 -0.42696 -0.41762 -0.41019 -0.40946 -0.40543 -0.39565 -0.39020 -0.38016 -0.37329 -0.34456 -0.33751 -0.33079 -0.32936 -0.00598 0.01811 0.02867 0.03054 0.07660 0.08145 0.09315 0.10016 0.10827 0.12882 0.14200 0.14243 0.15061 0.15986 0.16078 0.17211 0.17571 0.17773 0.19009 0.19900 0.20776 0.21278 0.21769 0.22338 0.23896 0.24458 0.25256 0.25470 0.26147 0.27122 0.27869 0.28223 0.29075 0.29453 0.29991 0.30320 0.31765 0.32042 0.32283 0.33404 0.34901 0.37402 0.38469 0.39120 0.41069 0.42436 0.46225 0.47279 0.49426 0.49729 0.50424 0.51376 0.52718 0.53634 0.54153 0.55883 0.56668 0.58449 0.59786 0.62515 0.66413 0.66821 0.67260 0.74278 0.91225 0.92543 0.95111 0.95969 0.97272 0.99472 0.99816 1.00171 1.01293 1.02393 1.03301 1.06511 1.08509 1.08593 1.09967 1.11561 1.17002 1.22213 1.22398 1.24498 1.26081 1.26379 1.28890 1.30843 1.32340 1.34647 1.34842 1.35455 1.36735 1.37622 1.38033 1.39517 1.40273 1.40865 1.43733 1.44300 1.44987 1.47738 1.47813 1.53926 1.54580 1.57687 1.58795 1.62505 1.62778 1.64239 1.65597 1.69959 1.71130 1.75851 1.77067 1.79806 1.86406 1.94911 1.99878 2.00883 2.01446 2.01998 2.03076 2.03306 2.09809 2.19418 2.19660 2.25289 2.28448 2.31473 2.36186 2.36943 2.39778 2.40234 2.59043 2.59911 2.62996 2.66149 2.68841 2.69853 2.72897 2.76529 2.81360 2.86596 3.08549 3.08969 3.10271 3.11801 3.12262 3.15133 3.15666 3.17465 3.24414 3.25342 3.29822 3.30297 3.32479 3.32799 3.45440 3.58810 3.67580 3.69137 3.70734 3.76865 3.79368 3.79494 3.80066 3.80345 3.83221 3.83926 3.86668 3.87091 3.88389 3.90502 3.90854 3.92110 3.94501 3.97222 4.07841 4.23492 4.25516 4.37524 4.62821 4.64985 4.98008 4.99274 4.99916 5.01298 5.08047 5.33779 5.37024 5.38358 5.41140 5.52430 5.61223 5.61799 5.64850 5.65154 5.76115 6.30875 6.31889 6.32274 6.38554 6.40471 6.44114 6.51228 6.61253 6.61565 14.53163 49.86049 49.87084 49.88186 49.90891 49.95145 66.82732 66.83023 66.84655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.576996 -0.746767 0.331572 -0.651904 0.318719 0.434744 0.321828 -0.872296 0.572768 -0.747605 0.433913 0.332257 -0.647964 0.319146 0.316585 0.914798 -0.392616 -0.422424 -0.391752 -0.00000 -0.1881 1.0485 -0.1784 1.0801 -27.1947 -78.0221 -50.7963 0.5217 -1.0833 3.8713 24.8097 -26.0177 1.2081 0.5217 -1.0833 3.8713 -2.2077 -12.4074 10.9618 -0.4816 5.6912 3.4810 0.1436 -11.6020 -2.1235 -2.5428 -518.7224 -713.2761 -436.4461 7.2005 -5.0700 -3.2541 -11.4236 -11.5654 19.9683 -315.0864 -123.3080 -210.4330 30.2535 -1.0484 -0.7668 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1076353 RMSD=1.177e-09 PG=C01 [X(B1F3H10O5)] 0 -0.8541168389 1.2242364196 -0.7396138204 0 2.0554259896 1.8463631666 -0.0415890947 0 2.7989648192 1.8498015897 -0.6585009914 0 -2.214532926 -0.1084877397 1.8155475287 0 -1.5076188228 -0.6196548287 1.3888543696 0 2.2704975307 1.1591815888 0.6332531136 0 -2.9911114321 -0.6815521344 1.7839809794 0 -0.0070489831 0.7870962274 -1.1205335103 0 0.8200281562 1.2375935833 -0.7127882011 0 -2.0940044723 1.8448223747 -0.090555508 0 -2.2915289039 1.1899993282 0.6207770157 0 -2.8442160929 1.8080454716 -0.6981648098 0 2.253362985 -0.2008782297 1.7606907462 0 3.0260009208 -0.7669986204 1.6377468861 0 1.5193417682 -0.6853713851 1.3490521607 0 0.0085323856 -0.7079500069 -1.0593015879 0 1.1882894836 -1.1548651829 -1.6490983647 0 -0.0221333882 -1.1380927359 0.3063179106 0 -1.1243958149 -1.1834658749 -1.713294244 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8541,1.2242,-.7396;2.0554,1.8464,-.0416;2.799,1.8498,-.6585;-2.2145,-.1085,1.8155;-1.5076,-.6197,1.3889;2.2705,1.1592,.6333;-2.9911,-.6816,1.784;-.007,.7871,-1.1205;.82,1.2376,-.7128;-2.094,1.8448,-.0906;-2.2915,1.19,.6208;-2.8442,1.808,-.6982;2.2534,-.2009,1.7607;3.026,-.767,1.6377;1.5193,-.6854,1.3491;.0085,-.7079,-1.0593;1.1883,-1.1549,-1.6491;-.0221,-1.1381,.3063;-1.1244,-1.1835,-1.7133; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF1 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 495 A 441 A 441 632 495 41 41 563.4361808900 19 19 19 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) -0.0181779998 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.056095 0.000000 3.707144 0.966148 0.000000 3.186806 5.050044 5.923763 0.000000 2.890913 4.563190 5.369967 0.971126 0.000000 3.413533 0.986857 1.557197 4.808358 4.243743 0.000000 3.816714 5.932167 6.774840 0.965647 1.536459 5.691837 0.000000 1.026506 2.557337 3.035874 3.780956 3.244640 2.898523 4.415627 0.000000 1.674413 1.532095 2.072181 4.172886 3.644752 1.980363 4.943861 1.026285 0.000000 1.530923 4.149720 4.925823 2.731881 2.933624 4.476928 3.271277 2.556369 3.040968 0.000000 1.979391 4.445847 5.290087 1.766203 2.116437 4.562148 2.311961 2.900576 3.385624 0.986815 0.000000 2.074378 4.943587 5.643475 3.223096 3.469275 5.324847 3.518625 3.044709 3.708411 0.966105 1.557900 0.000000 4.235435 2.734701 3.217990 4.469188 3.802449 1.766684 5.266508 3.793021 3.200273 5.148942 4.887738 6.005586 0.000000 4.967109 3.254511 3.488831 5.284737 4.542837 2.299992 6.019496 4.384371 3.796014 6.001924 5.756752 6.822520 0.965700 0.000000 3.693566 2.937848 3.477759 3.806867 3.027935 2.116360 4.531376 3.255285 2.904827 4.640110 4.309308 5.426681 0.971065 1.536239 0.000000 2.140025 3.427831 3.806474 3.683223 2.880968 3.386356 4.133136 1.496381 2.136290 3.446125 3.422741 3.820841 3.639882 4.047552 2.843101 0.000000 3.264768 3.513315 3.550152 4.967683 4.096771 3.425655 5.429314 2.340818 2.595410 4.711755 4.770729 5.093546 3.697450 3.785627 3.052692 1.392631 0.000000 2.714179 3.652981 4.221017 2.853853 1.909798 3.261980 3.347648 2.396348 2.718768 3.653483 3.266352 4.201531 2.858576 3.346870 1.915306 1.432089 2.299795 0.000000 2.611156 4.699546 5.070114 3.846648 3.176172 4.745480 3.995933 2.341569 3.262411 3.569867 3.527524 3.596861 4.944017 5.350581 4.076201 1.391887 2.313753 2.301277 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8863,.0515,-1.3077;2.0007,1.0261,-1.5427;2.7476,.513,-1.878;-2.2246,1.5328,1.1763;-1.5013,.918,1.3808;2.2307,1.2563,-.6111;-2.9848,1.1965,1.6676;-.0252,-.4833,-1.146;.7867,.1138,-1.34;-2.1467,.903,-1.4809;-2.3303,1.1732,-.5497;-2.892,.3483,-1.746;2.2444,1.5248,1.135;3.0331,1.1436,1.5414;1.5266,.9087,1.3542;.0314,-1.1982,.1673;1.2266,-1.9108,.2232;.0045,-.2481,1.2386;-1.084,-2.0254,.2625; 1.0804305 0.8604494 0.7444913 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= 441 RedAO= T EigKep= 5.01D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.111474895043 -707.143616428236 -0.032141533193 -707.143768890611 -0.000152462374 -707.143924626872 -0.000155736261 -707.143933542358 -0.000008915486 -707.143934304935 -0.000000762577 -707.143934335495 -0.000000030560 -707.143934343722 -0.000000008227 -707.143934343751 -0.000000000029 -707.143934343756 -0.000000000005 -707.143934344 10 7.047356789264e+02 -2.805116114484e+03 8.298087608584e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT1883.700S Fri Apr 21 23:33:23 2023 -24.65874 -24.64947 -24.64929 -19.16623 -19.13800 -19.13783 -19.13494 -19.13487 -6.86362 -1.20829 -1.16568 -1.16345 -1.06619 -1.03098 -1.02701 -1.01635 -1.01354 -0.59334 -0.58421 -0.55019 -0.54657 -0.54512 -0.53628 -0.52565 -0.51112 -0.49964 -0.44345 -0.43513 -0.42553 -0.41724 -0.40988 -0.40880 -0.40493 -0.39520 -0.38956 -0.37934 -0.37278 -0.34444 -0.33743 -0.33101 -0.32955 -0.00654 0.01744 0.02800 0.02970 0.07406 0.07825 0.09042 0.09855 0.10639 0.12649 0.13999 0.14007 0.14760 0.15481 0.15671 0.16577 0.17369 0.17484 0.18676 0.19004 0.19785 0.21062 0.21617 0.21710 0.23569 0.23831 0.24621 0.24891 0.25259 0.26300 0.26444 0.26767 0.28386 0.28888 0.28892 0.29312 0.30415 0.30918 0.31216 0.32412 0.33413 0.37003 0.37432 0.38224 0.38944 0.40045 0.41706 0.43490 0.44192 0.45759 0.46599 0.48763 0.50407 0.50921 0.51192 0.51897 0.52187 0.53565 0.54459 0.56503 0.56766 0.59062 0.59514 0.60508 0.62506 0.63785 0.64030 0.64719 0.66629 0.67097 0.67652 0.69598 0.73751 0.76261 0.77366 0.78750 0.80422 0.81645 0.81891 0.83491 0.85176 0.85297 0.86566 0.87298 0.87342 0.90314 0.91802 0.92871 0.94071 0.94668 0.95558 0.96184 0.98948 1.00364 1.01607 1.02135 1.03492 1.04907 1.05433 1.06293 1.06887 1.10013 1.10868 1.11805 1.12711 1.13247 1.14023 1.15018 1.18274 1.19517 1.19713 1.20702 1.21831 1.22459 1.23873 1.24318 1.24626 1.25990 1.27596 1.28977 1.30110 1.31805 1.32520 1.33393 1.34718 1.35210 1.36593 1.38581 1.39359 1.39542 1.39994 1.41715 1.42624 1.43932 1.46209 1.46966 1.48484 1.49955 1.53345 1.53442 1.54967 1.56078 1.59404 1.60513 1.61182 1.62650 1.63520 1.63972 1.65348 1.67022 1.68951 1.70211 1.71224 1.72550 1.76709 1.78228 1.80150 1.80515 1.83480 1.84210 1.87717 1.91528 2.00596 2.01518 2.05579 2.06337 2.10457 2.15766 2.17828 2.20457 2.23390 2.25104 2.28849 2.30002 2.35164 2.41189 2.50553 2.56273 2.61478 2.65289 2.67195 2.71355 2.72863 2.77605 2.78507 2.79247 2.80744 2.82143 2.83179 2.84229 2.88972 2.97139 3.07657 3.09627 3.10707 3.13881 3.15629 3.20026 3.21412 3.26236 3.28876 3.30729 3.31587 3.32034 3.37212 3.38232 3.38923 3.39409 3.43123 3.44689 3.44929 3.46677 3.49191 3.50980 3.51644 3.53748 3.53801 3.60969 3.64184 3.66472 3.71651 3.73920 3.80821 3.81377 3.83731 4.01448 4.02022 4.02363 4.05122 4.05976 4.13005 4.14316 4.14699 4.15373 4.26054 4.26469 4.28103 4.31040 4.34745 4.35420 4.37648 4.61742 4.62199 4.63084 4.63452 4.63681 4.64319 4.67547 4.68343 4.70212 4.70635 4.72363 4.74659 4.76724 4.79042 4.80101 4.81347 4.84269 4.84901 4.86025 4.87674 4.93765 4.94801 4.97413 4.99382 4.99982 5.01817 5.02290 5.06079 5.06226 5.10677 5.12798 5.13463 5.15432 5.17607 5.18598 5.18752 5.23401 5.26398 5.27239 5.29308 5.30327 5.31671 5.32243 5.35025 5.35564 5.39206 5.40607 5.42974 5.43642 5.45997 5.47476 5.48745 5.55600 5.56184 5.59657 5.60187 5.62509 5.63285 5.65085 5.69867 5.71322 5.72982 5.75181 5.75520 5.79752 5.80352 5.81815 5.89151 5.92774 6.07615 6.37676 6.45164 6.47726 6.48479 6.55091 6.58810 6.63811 6.64435 6.64465 6.65200 6.67306 6.70806 6.73041 6.75076 6.75638 6.80444 6.86197 6.89837 6.91178 6.93681 6.94439 6.94863 6.98803 7.00032 7.01008 7.03270 7.04305 7.08576 7.09502 7.12636 7.16846 7.22379 7.33722 7.36474 7.40347 7.43535 7.44162 7.64274 8.02746 8.04796 14.35828 14.35993 14.38345 14.38659 14.39927 14.40833 14.41816 14.41886 14.43940 14.44464 14.44619 14.46299 14.46632 14.47822 14.58708 14.66644 14.66993 14.68009 14.68409 14.77372 14.94406 15.04201 15.04647 15.07499 15.07684 15.99948 19.31839 19.34466 19.35011 19.35936 19.37743 19.38126 19.39386 19.40993 19.43985 19.45393 19.49124 19.56448 19.57054 19.61400 19.63085 49.99647 50.00572 50.01826 50.03018 50.10808 66.98272 67.05802 67.07598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.671828 -0.796951 0.291641 -0.701892 0.389064 0.495607 0.293598 -1.161159 0.667464 -0.793619 0.491552 0.291202 -0.695142 0.291742 0.381838 1.248888 -0.457437 -0.452518 -0.455706 -0.00000 -0.1930 1.3323 -0.3270 1.3853 -27.5681 -76.7766 -50.4172 0.5080 -1.0365 3.7418 24.0192 -25.1893 1.1702 0.5080 -1.0365 3.7418 -2.1800 -10.1328 9.4720 -0.4873 6.4350 3.2762 0.0867 -10.9510 -2.0692 -2.4669 -525.0085 -704.8960 -435.2134 7.0198 -4.8497 -3.1648 -10.4785 -11.3026 17.8526 -310.8176 -123.9129 -208.0346 30.4806 -0.9610 -0.7902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1439343 RMSD=2.676e-09 Dipole=-0.0630853,0.3815845,0.3840164 Quadrupole=17.8809289,-6.7820178,-11.0989111,0.1137219,-0.5208648,-9.9461601 PG=C01 [X(B1F3H10O5)] 0 -0.8541168389 1.2242364196 -0.7396138204 0 2.0554259896 1.8463631666 -0.0415890947 0 2.7989648192 1.8498015897 -0.6585009914 0 -2.214532926 -0.1084877397 1.8155475287 0 -1.5076188228 -0.6196548287 1.3888543696 0 2.2704975307 1.1591815888 0.6332531136 0 -2.9911114321 -0.6815521344 1.7839809794 0 -0.0070489831 0.7870962274 -1.1205335103 0 0.8200281562 1.2375935833 -0.7127882011 0 -2.0940044723 1.8448223747 -0.090555508 0 -2.2915289039 1.1899993282 0.6207770157 0 -2.8442160929 1.8080454716 -0.6981648098 0 2.253362985 -0.2008782297 1.7606907462 0 3.0260009208 -0.7669986204 1.6377468861 0 1.5193417682 -0.6853713851 1.3490521607 0 0.0085323856 -0.7079500069 -1.0593015879 0 1.1882894836 -1.1548651829 -1.6490983647 0 -0.0221333882 -1.1380927359 0.3063179106 0 -1.1243958149 -1.1834658749 -1.713294244