Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF137 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:.9514,1.334,1.1822;1.7227,.6655,1.2459;1.2002,2.0261,.4564;2.5341,-1.1266,1.7455;.9277,1.1899,-2.6154;.0115,.9924,-2.3982;-1.0055,.1265,.2174;.131,.803,.8053;1.4182,.4192,-2.2709;-1.8054,.6203,.5126;2.8374,-.3934,1.1983;2.7168,-.7022,.2736;-3.181,1.513,1.0367;-3.1582,1.4687,1.9983;-3.9216,.9474,.7935;1.5013,2.9514,-.68;.8129,3.6254,-.692;1.3072,2.3695,-1.4585;2.1299,-1.0155,-1.3676;1.275,-1.4341,-1.1751;2.6187,-1.6594,-1.8909;-1.1634,-1.3133,.3109;-2.5099,-1.678,.2016;-.4502,-1.9258,-.7587;-.6404,-1.8212,1.5106; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071908/Gau-15841.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071908/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF13 #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/ CONF137 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 R26 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 13 12 19 14 15 17 18 20 21 24 23 24 25 1.0226 1.0333 1.0475 1.5382 1.4961 0.9639 0.9621 0.9764 1.6952 1.4474 0.9852 1.4514 1.8387 1.7217 0.9822 1.771 0.9629 0.9631 0.9635 0.9912 0.9711 0.963 1.8416 1.3993 1.424 1.4038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 9 9 9 12 12 20 7 7 7 23 23 24 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 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 12 20 21 20 21 21 23 24 25 24 25 25 22 107.4587 106.3653 105.9805 103.6908 101.6493 101.3058 106.3484 121.5228 112.9298 106.143 99.0112 104.8739 105.1401 103.4716 104.0883 107.3518 101.1877 105.1296 116.4533 95.3345 116.8224 100.6195 116.9805 105.4509 110.9853 108.8925 111.9293 108.1297 109.3254 107.4408 121.6115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 1 5 7 11 5 19 1 1 1 5 7 11 5 19 2 3 8 9 10 12 18 20 2 3 8 9 10 12 18 20 11 16 7 19 13 19 16 24 11 16 7 19 13 19 16 24 5 9 5 1 17 3 2 1 5 9 5 1 17 3 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.5558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.6286 177.1812 171.306 178.8745 167.0908 171.555 171.5391 182.487 177.5584 182.0803 174.3184 180.5873 186.4247 182.3503 174.5123 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 18 18 18 8 8 22 22 8 8 8 10 10 10 2 2 2 4 4 4 9 12 21 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 24 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 12 20 21 12 20 21 14 15 14 15 23 24 25 23 24 25 9 20 21 9 20 21 22 22 22 20 20 20 156.1044 24.148 -90.1849 137.8587 -169.3276 -61.6069 -57.8438 49.8769 -175.2838 75.5281 72.5205 -36.6675 58.7968 -51.3858 -46.9707 -157.1533 -95.225 7.812 117.5208 7.9811 111.0181 -139.2731 -59.4681 -168.5165 76.1598 -32.8886 155.096 -85.9885 32.6495 26.9258 145.8413 -95.5207 29.7516 -69.4768 176.5704 136.5474 37.3189 -76.6339 -79.3065 37.5658 161.5601 46.8545 167.5416 -74.5626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 796.8551511932 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= 1.25D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 73 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00112 0.00170 0.00265 0.00300 0.00371 0.00476 0.00590 0.00667 0.00848 0.00977 0.01138 0.01284 0.01536 0.01719 0.01934 0.02094 0.02379 0.02640 0.02850 0.02977 0.03088 0.03655 0.04276 0.04375 0.04662 0.05342 0.05489 0.05774 0.05900 0.06212 0.06653 0.06926 0.07084 0.07341 0.07542 0.07706 0.08198 0.08597 0.09116 0.09751 0.10579 0.10897 0.11164 0.11530 0.12389 0.12695 0.14743 0.15946 0.19094 0.20767 0.30299 0.35774 0.36453 0.38797 0.40496 0.43016 0.45411 0.47953 0.49166 0.50960 0.52146 0.53537 0.54832 0.54854 0.54864 0.55332 0.58262 0.60320 -1.84453612e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.92237 1.93179 1.97607 2.97771 2.93255 1.82603 1.82413 1.85499 3.26656 2.76546 1.85825 2.72965 3.37956 3.34300 1.86029 3.34846 1.82582 1.82620 1.82531 1.87106 1.84345 1.82475 3.38377 2.67644 2.71273 2.68703 1.87771 1.87445 1.89077 1.83718 1.93349 1.82209 1.92977 2.02082 1.95522 1.89698 1.77166 1.83719 1.91965 1.86047 1.82534 1.91134 1.87203 1.84449 1.72216 1.88988 2.09295 1.79846 2.08143 1.85339 1.95099 1.88451 1.96183 1.89442 1.89112 1.87859 2.09837 3.09251 3.12183 3.12839 3.00044 3.13859 2.92749 3.04903 2.94374 3.17916 3.17614 3.14636 3.16937 3.08551 3.16208 3.09209 3.06552 1.81092 -0.43955 -2.45243 1.58029 -2.89122 -0.96747 -0.87836 1.04539 2.44832 0.45210 0.42828 -1.56794 2.35817 0.31845 0.38324 -1.65647 -3.03511 -1.18855 0.96492 -1.00635 0.84022 2.99368 -0.90489 -2.87640 1.39142 -0.58009 -3.12543 -1.04291 1.02655 0.92292 3.00544 -1.20828 1.15059 -0.76831 -2.82085 3.09343 1.17453 -0.87801 -2.22004 -0.45732 1.76481 1.71787 -2.44729 -0.40399 -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 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00006 0.00000 -0.00000 0.00005 0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00002 -0.00006 0.00005 -0.00000 0.00000 -0.00002 0.00005 0.00002 0.00000 0.00004 -0.00008 -0.00000 0.00005 0.00001 0.00000 0.00010 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00005 0.00007 -0.00002 0.00003 0.00003 -0.00001 0.00004 -0.00001 0.00007 -0.00008 0.00001 0.00000 -0.00002 0.00005 0.00008 0.00006 0.00009 -0.00010 -0.00007 -0.00008 -0.00005 0.00025 0.00021 0.00022 0.00018 -0.00020 -0.00027 -0.00022 -0.00029 0.00024 0.00023 0.00018 0.00020 0.00020 0.00014 0.00008 0.00012 0.00006 0.00010 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00006 -0.00002 0.00002 0.00000 0.00005 0.00008 -0.00003 0.00007 0.00005 -0.00005 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00003 -0.00007 -0.00002 -0.00003 0.00001 0.00006 0.00000 0.00006 0.00000 0.00001 0.00004 -0.00002 0.00001 -0.00010 0.00009 0.00003 -0.00000 -0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00008 0.00000 -0.00003 -0.00003 0.00003 0.00000 -0.00005 -0.00002 -0.00010 -0.00001 0.00005 -0.00001 -0.00001 -0.00004 -0.00007 -0.00008 -0.00000 0.00000 0.00013 0.00000 0.00013 -0.00011 -0.00007 -0.00012 -0.00008 0.00001 -0.00001 0.00001 -0.00002 0.00007 0.00001 0.00005 -0.00001 -0.00010 -0.00012 0.00000 -0.00008 -0.00009 0.00003 0.00026 0.00022 0.00015 0.00012 -0.00008 -0.00008 -0.00006 0.00007 0.00007 0.00009 0.00003 -0.00004 -0.00006 0.00007 0.00001 -0.00002 0.00018 0.00007 0.00004 0.00006 0.00006 0.00005 0.00002 -0.00001 -0.00003 -0.00011 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00007 0.00000 0.00001 0.00006 0.00001 -0.00000 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00005 0.00008 -0.00007 -0.00002 -0.00005 0.00006 0.00008 0.00001 0.00009 -0.00008 0.00000 0.00010 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00004 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00011 -0.00001 -0.00003 -0.00001 -0.00001 0.00007 -0.00007 0.00000 -0.00007 -0.00003 0.00008 -0.00002 0.00005 -0.00012 -0.00006 -0.00007 -0.00002 0.00005 0.00021 0.00006 0.00022 -0.00021 -0.00014 -0.00020 -0.00013 0.00026 0.00020 0.00023 0.00016 -0.00013 -0.00026 -0.00016 -0.00030 0.00013 0.00011 0.00018 0.00012 0.00010 0.00017 0.00033 0.00034 0.00022 0.00022 -0.00011 -0.00011 -0.00009 0.00005 0.00006 0.00008 -0.00004 -0.00005 -0.00005 0.00007 0.00005 0.00006 0.00015 0.00014 0.00009 0.00001 0.00001 0.00000 1.92239 1.93179 1.97604 2.97760 2.93257 1.82603 1.82413 1.85499 3.26655 2.76553 1.85825 2.72965 3.37962 3.34301 1.86029 3.34852 1.82582 1.82620 1.82531 1.87107 1.84346 1.82475 3.38373 2.67646 2.71269 2.68704 1.87772 1.87448 1.89076 1.83718 1.93344 1.82216 1.92970 2.02080 1.95516 1.89705 1.77174 1.83720 1.91974 1.86039 1.82535 1.91144 1.87201 1.84450 1.72216 1.88991 2.09297 1.79844 2.08138 1.85339 1.95099 1.88451 1.96182 1.89443 1.89110 1.87860 2.09848 3.09250 3.12180 3.12837 3.00043 3.13867 2.92742 3.04904 2.94367 3.17913 3.17622 3.14635 3.16943 3.08539 3.16201 3.09202 3.06550 1.81097 -0.43934 -2.45236 1.58052 -2.89143 -0.96760 -0.87856 1.04526 2.44858 0.45230 0.42851 -1.56777 2.35804 0.31819 0.38308 -1.65677 -3.03497 -1.18843 0.96511 -1.00623 0.84032 2.99386 -0.90455 -2.87606 1.39163 -0.57988 -3.12554 -1.04301 1.02647 0.92297 3.00550 -1.20820 1.15056 -0.76836 -2.82090 3.09350 1.17459 -0.87795 -2.21989 -0.45718 1.76490 1.71788 -2.44728 -0.40399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000757 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.301075e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 13 12 19 14 15 17 18 20 21 24 23 24 25 1.0173 1.0223 1.0457 1.5757 1.5518 0.9663 0.9653 0.9816 1.7286 1.4634 0.9833 1.4445 1.7884 1.769 0.9844 1.7719 0.9662 0.9664 0.9659 0.9901 0.9755 0.9656 1.7906 1.4163 1.4355 1.4219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 9 9 9 12 12 20 7 7 7 23 23 24 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 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 12 20 21 20 21 21 23 24 25 24 25 25 22 107.585 107.398 108.3334 105.2626 110.7806 104.398 110.5677 115.7843 112.0256 108.6891 101.5084 105.2633 109.9878 106.5972 104.5844 109.5116 107.2592 105.6816 98.6724 108.2823 119.917 103.0443 119.2569 106.1912 111.7835 107.9743 112.4046 108.5426 108.3531 107.6352 120.2277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 1 5 7 11 5 19 1 1 1 5 7 11 5 2 3 8 9 10 12 18 20 2 3 8 9 10 12 18 11 16 7 19 13 19 16 24 11 16 7 19 13 19 16 5 9 5 1 17 3 2 1 5 9 5 1 17 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.1878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8678 179.2434 171.9127 179.8281 167.7329 174.6967 168.6639 182.1525 181.9792 180.2734 181.5917 176.787 181.1736 177.1639 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 18 18 18 8 8 22 22 8 8 8 10 10 10 2 2 2 4 4 4 9 12 21 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 12 20 21 12 20 21 14 15 14 15 23 24 25 23 24 25 9 20 21 9 20 21 22 22 22 20 20 103.7581 -25.1841 -140.5137 90.5441 -165.6546 -55.4318 -50.3262 59.8966 140.2785 25.9037 24.5387 -89.8361 135.1132 18.2461 21.9582 -94.9089 -173.8988 -68.0986 55.2861 -57.6594 48.1408 171.5255 -51.8461 -164.8054 79.7225 -33.2368 -179.074 -59.7541 58.8172 52.8791 172.1991 -69.2296 65.9241 -44.0207 -161.6228 177.2405 67.2958 -50.3064 -127.1991 -26.2026 101.1163 98.4268 -140.2194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249927852 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9514,1.334,1.1822;1.7227,.6655,1.2459;1.2002,2.026,.4564;2.5341,-1.1266,1.7455;.9277,1.1899,-2.6154;.0115,.9924,-2.3982;-1.0055,.1265,.2174;.131,.803,.8053;1.4182,.4192,-2.2709;-1.8054,.6203,.5126;2.8374,-.3934,1.1982;2.7168,-.7022,.2736;-3.181,1.513,1.0367;-3.1582,1.4687,1.9983;-3.9216,.9474,.7935;1.5013,2.9514,-.68;.8129,3.6254,-.692;1.3072,2.3695,-1.4585;2.1299,-1.0155,-1.3676;1.275,-1.4341,-1.1751;2.6187,-1.6594,-1.8909;-1.1634,-1.3133,.3109;-2.5099,-1.678,.2016;-.4502,-1.9258,-.7587;-.6404,-1.8212,1.5106; 0.000000 1.022650 0.000000 1.033298 1.657582 0.000000 2.979385 2.029670 3.657931 0.000000 3.800428 3.977054 3.195170 5.192695 0.000000 3.717452 4.039154 3.260353 5.293760 0.962140 0.000000 2.493722 2.965073 2.920739 4.053939 3.590702 2.936899 0.000000 1.047470 1.657301 1.661584 3.222171 3.533483 3.211268 1.447380 0.000000 3.602604 3.538565 3.172941 4.445873 0.976399 1.524389 3.485940 3.356638 0.000000 2.925322 3.603727 3.318521 4.837616 4.192683 3.451375 0.985233 1.966816 4.263758 0.000000 2.557540 1.538203 3.014059 0.963871 4.549464 4.779182 4.000058 2.985035 3.835253 4.801319 0.000000 2.843955 1.950420 3.126773 1.542683 3.889391 4.162823 3.813895 3.038862 3.068924 4.717625 0.982232 0.000000 4.138896 4.980830 4.449181 6.335062 5.506764 4.718243 2.706776 3.395174 5.769756 1.721695 6.315226 6.346195 0.000000 4.191997 5.003399 4.656550 6.261132 6.169165 5.440831 3.099534 3.561606 6.345939 2.181126 6.328849 6.496367 0.962872 0.000000 4.903731 5.669370 5.244971 6.847139 5.932577 5.065374 3.083669 4.055133 6.179247 2.159700 6.902531 6.859989 0.963074 1.518580 0.000000 2.527152 2.997321 1.496131 4.855946 2.679077 3.001545 3.881999 2.949533 2.991659 4.217880 4.062132 3.966816 5.190439 5.575177 5.966183 0.000000 2.963497 3.652991 2.006637 5.611187 3.105508 3.238178 4.046694 3.266900 3.624814 4.163712 4.880813 4.825469 4.837517 5.259056 5.638554 0.963507 0.000000 2.858738 3.223421 1.948393 4.898342 1.695186 2.111407 3.631575 2.993681 2.115654 4.078328 4.127174 3.797697 5.206135 5.718415 5.868047 0.991157 1.552175 0.000000 3.662073 3.134063 3.666414 3.141188 2.804690 3.095431 3.694240 3.467580 1.838684 4.658033 2.733360 1.770985 6.354572 6.742749 6.718912 4.074887 4.871274 3.484760 0.000000 3.650198 3.235749 3.826218 3.195246 3.013413 2.996745 3.094393 3.199238 2.157751 4.069070 3.026029 2.171035 5.782214 6.176556 6.045754 4.419178 5.103468 3.814269 0.971139 0.000000 4.602705 4.006020 4.594018 3.676218 3.391646 3.753330 4.557408 4.418371 2.430265 5.526907 3.345704 2.368834 7.230025 7.634420 7.535082 4.896425 5.712102 4.259038 0.963037 1.539113 0.000000 3.498514 3.622029 4.093762 3.970385 4.382056 3.746474 1.451444 2.529495 4.041275 2.047352 4.199940 3.928191 3.547682 3.816577 3.598787 5.125473 5.413129 4.774677 3.708333 2.858050 4.390030 0.000000 4.691929 4.949453 5.248773 5.303694 5.289451 4.499758 2.349364 3.673385 5.093308 2.423887 5.588978 5.317511 3.366078 3.681049 3.039026 6.188598 6.321799 5.805894 4.942582 4.034887 5.539154 1.399314 0.000000 4.044484 3.931243 4.451664 3.976873 3.879944 3.378938 2.339447 3.198427 3.358076 3.152013 4.121408 3.548656 4.744111 5.143634 4.766012 5.253753 5.693455 4.693362 2.802900 1.841591 3.281973 1.424020 2.286048 0.000000 3.549199 3.440587 4.393230 3.258041 5.343226 4.860072 2.366294 2.824682 4.853551 2.883428 3.772392 3.748749 4.218619 4.171430 4.352637 5.671309 6.052155 5.492783 4.075263 3.321383 4.713669 1.403830 2.286698 2.279672 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:.921,.9403,1.5287;1.3629,.0443,1.7469;1.5976,1.4936,.9776;1.3286,-1.9135,2.2813;2.0115,.7754,-2.1082;1.0626,.9143,-2.186;-.9341,.487,-.0751;.1265,.7273,.8801;2.0831,-.115,-1.7139;-1.57,1.2331,.023;2.0131,-1.339,1.9201;2.0841,-1.5951,.9745;-2.6541,2.5572,.2116;-2.9425,2.5174,1.1294;-3.43,2.2851,-.2899;2.5249,2.2428,.0736;2.1428,3.1154,-.0708;2.3937,1.7583,-.781;1.9572,-1.699,-.7889;.9959,-1.7889,-.8941;2.3352,-2.4788,-1.2089;-1.5887,-.8047,-.1731;-2.8773,-.6746,-.7028;-.8333,-1.6394,-1.0453;-1.6607,-1.4518,1.0706; 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0.8782214 0.4193582 0.3766013 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.52D-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 9.43161442e-01 1.09306209e+00 3.42503047e-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 0.001334137 0.000452423 0.000751453 -0.001650680 0.002015094 -0.000206133 -0.000657558 -0.001966927 0.002589952 -0.000185267 -0.002309300 0.002111476 0.002281448 0.001903193 -0.002294935 -0.004694874 -0.000675142 0.000408661 -0.000538300 0.000952018 -0.001147980 0.000069974 -0.000399280 -0.000356016 0.002096629 -0.002715243 0.001120127 0.000529608 -0.001580122 -0.000352500 0.002221171 0.000578148 0.000803998 -0.000336725 -0.000514608 -0.002426545 0.000840649 0.002046655 -0.001402861 0.000417539 0.000713579 0.003740406 -0.003111338 -0.001753469 -0.001508382 0.002432038 0.001343897 -0.000380315 -0.001373834 0.003041206 0.000000059 -0.000139818 -0.000403678 -0.000994291 0.001038112 0.002502062 0.000531270 -0.004010400 -0.001833446 0.001002466 0.001894057 -0.001639185 -0.001775821 0.001790327 0.008811834 -0.002706415 -0.010553541 -0.002821988 0.000041775 0.006211491 -0.002620061 -0.006412512 0.004095156 -0.003127663 0.008863064 0.010553541 0.002807880 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.071825952944 -860.071826229537 -0.000000276593 -860.071826230615 -0.000000001078 -860.071826232457 -0.000000001842 -860.071826232535 -0.000000000078 -860.071826233 5 8.572662939815e+02 -3.606457699349e+03 1.106310697072e+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) PT30048S Tue Apr 25 15:36:42 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 -0.708563 0.479959 0.498187 0.316608 -0.634756 0.301420 -1.066619 0.523639 0.355063 0.525051 -0.681364 0.392772 -0.633709 0.321635 0.321232 -0.734994 0.326298 0.427690 -0.651489 0.319827 0.351502 1.071326 -0.466326 -0.489086 -0.465304 0.00000 -24.64336 -24.63389 -24.63208 -19.16861 -19.14111 -19.14003 -19.13584 -19.13375 -19.12742 -19.11344 -6.84824 -1.19082 -1.14965 -1.14283 -1.07313 -1.03376 -1.02848 -1.02557 -1.01713 -1.00837 -0.99836 -0.57405 -0.56942 -0.56832 -0.55111 -0.54144 -0.54057 -0.53991 -0.53370 -0.52133 -0.49277 -0.49015 -0.44255 -0.43054 -0.42347 -0.41502 -0.41205 -0.40802 -0.40262 -0.40104 -0.38910 -0.38345 -0.38112 -0.36412 -0.35700 -0.33911 -0.33504 -0.33422 -0.33257 -0.32575 -0.31897 -0.00607 0.01153 0.02805 0.02891 0.05867 0.06687 0.07555 0.09019 0.10182 0.10828 0.12161 0.12727 0.13239 0.13536 0.14113 0.15214 0.15492 0.15867 0.16459 0.16664 0.17146 0.17394 0.18906 0.19285 0.20299 0.20953 0.21821 0.22359 0.22686 0.23272 0.24669 0.25072 0.25649 0.25954 0.26466 0.26799 0.27142 0.27222 0.28060 0.28962 0.29224 0.29661 0.30443 0.30817 0.31101 0.31625 0.32153 0.33358 0.33716 0.35972 0.36703 0.37157 0.38641 0.38888 0.40544 0.41349 0.42365 0.44499 0.46531 0.48881 0.49355 0.50134 0.51386 0.52357 0.53216 0.53372 0.54686 0.55970 0.57162 0.57869 0.59323 0.59808 0.61030 0.61161 0.62093 0.65223 0.67325 0.68659 0.71383 0.77853 0.91228 0.94096 0.95365 0.96635 0.97929 0.98340 0.98922 0.99919 1.00989 1.01741 1.02891 1.03365 1.03910 1.05253 1.05393 1.08328 1.09242 1.09416 1.09990 1.11352 1.12522 1.13704 1.18042 1.19653 1.23619 1.24416 1.26269 1.27401 1.28730 1.29187 1.30734 1.32675 1.33221 1.33606 1.35311 1.35666 1.36033 1.36993 1.37522 1.38850 1.39724 1.41102 1.42138 1.42792 1.43924 1.45330 1.46299 1.48356 1.49297 1.50470 1.52882 1.55398 1.56481 1.58145 1.58453 1.60178 1.61683 1.63945 1.65383 1.65900 1.66710 1.67854 1.69649 1.71460 1.76704 1.80188 1.81860 1.86289 1.89246 1.96989 1.98100 2.01229 2.01813 2.02399 2.03329 2.04917 2.07448 2.09063 2.14065 2.22296 2.23578 2.25763 2.27359 2.30440 2.31065 2.34999 2.37237 2.41116 2.43752 2.46582 2.56866 2.57944 2.59300 2.60042 2.62601 2.65082 2.69712 2.71276 2.74412 2.78986 2.79468 2.83376 2.85329 2.88099 3.08431 3.09252 3.10034 3.10610 3.11174 3.11831 3.14030 3.14335 3.15586 3.17943 3.18366 3.21434 3.25242 3.27496 3.28687 3.29918 3.30432 3.30907 3.31546 3.33653 3.51649 3.54207 3.67825 3.68301 3.70400 3.70662 3.73543 3.79007 3.81040 3.81311 3.83212 3.83987 3.84443 3.84630 3.87278 3.87494 3.88670 3.89735 3.90640 3.92584 3.93216 3.93634 3.95921 3.96877 4.09984 4.21957 4.24362 4.37509 4.65333 4.65870 4.97190 4.98478 4.99163 5.00738 5.03413 5.05055 5.13450 5.30633 5.37158 5.38662 5.39240 5.40877 5.46193 5.59208 5.61447 5.63498 5.64859 5.66355 5.67340 5.73414 5.80653 6.30829 6.32437 6.35741 6.39541 6.41520 6.45927 6.48591 6.57142 6.65014 14.55540 49.86704 49.87296 49.88367 49.91127 49.92273 49.94049 49.97174 66.83574 66.84660 66.86090 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 -0.721020 0.495853 0.513557 0.316774 -0.747951 0.324733 -0.949085 0.538991 0.418213 0.492575 -0.701818 0.400510 -0.638435 0.321581 0.320500 -0.738814 0.320570 0.449738 -0.663082 0.310739 0.349926 0.931263 -0.452747 -0.447218 -0.445350 -0.00000 9.80585392e-01 -1.97082550e-01 7.67476655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4924 -0.5009 1.9507 3.2044 -60.6391 -72.0440 -60.0605 -21.7996 -20.8030 -4.8319 3.6088 -7.7961 4.1874 -21.7996 -20.8030 -4.8319 -102.4218 -50.1077 -0.0868 33.9596 -20.8110 -3.3145 13.5956 8.2197 9.6489 -13.0149 -1874.8127 -813.3019 -442.7044 -203.7183 -257.7888 -89.7026 -24.9155 -112.4100 -39.1640 -559.3578 -377.9789 -203.8019 44.7470 -17.5566 -38.5259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0718262 5.886E-9 6.239E-6 -10.6746188,-6.4445943,17.1192131,-11.776438,-12.4926067,-4.5846808 C01 [X(B1F3H14O7)] 1.2391836 -0.224949 0.0568473 0.000003728 -0.000005980 0.000001772 0.000002656 0.000000975 0.000000185 -0.000007369 0.000000333 -0.000001085 0.000007129 -0.000000730 -0.000006753 -0.000006662 0.000011116 -0.000004631 -0.000012413 0.000005890 -0.000007791 -0.000000840 -0.000000796 -0.000000734 0.000007954 0.000005286 0.000003257 -0.000007102 0.000000385 -0.000007050 0.000004854 -0.000004717 0.000010323 0.000002356 0.000001402 -0.000008251 0.000004548 -0.000002699 -0.000006336 0.000010346 -0.000007008 0.000012457 0.000009718 -0.000006425 0.000011896 0.000008416 -0.000008075 0.000010716 -0.000006323 0.000002451 -0.000002158 -0.000007981 0.000003922 0.000003836 -0.000007230 0.000003307 -0.000001659 -0.000003988 0.000002867 -0.000013829 -0.000004030 0.000003394 -0.000001554 0.000000582 0.000003286 -0.000006753 0.000007423 -0.000000764 -0.000005873 -0.000002833 -0.000005819 0.000005848 -0.000008796 0.000003202 0.000008370 0.000005856 -0.000004800 0.000005797 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:.5869,1.6785,.8719;1.2823,.9574,1.0485;.8587,2.1667,.0159;2.0159,-.8169,1.8889;2.8782,1.0656,-2.5448;2.6938,1.0089,-3.4906;-1.5989,.5243,.4412;-.3257,1.1976,.7007;2.5723,.2115,-2.1701;-2.1896,.5886,1.2247;2.3459,-.1908,1.231;2.2774,-.6609,.3688;-3.2967,.7154,2.5987;-2.8542,.4259,3.4073;-3.9923,.0604,2.4541;1.3264,2.8947,-1.2723;.5603,3.0973,-1.8246;1.869,2.2508,-1.7931;1.9418,-1.2076,-1.283;.9675,-1.1883,-1.3276;2.2059,-2.0977,-1.5482;-1.5043,-.8284,-.0564;-2.7818,-1.3903,-.2975;-.7791,-.7951,-1.2949;-.799,-1.6849,.8328; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF137 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:.5869,1.6785,.8719;1.2823,.9574,1.0485;.8587,2.1667,.0159;2.0159,-.8169,1.8889;2.8782,1.0656,-2.5448;2.6938,1.0089,-3.4906;-1.5989,.5243,.4412;-.3257,1.1976,.7007;2.5723,.2115,-2.1701;-2.1896,.5886,1.2247;2.3459,-.1908,1.231;2.2774,-.6609,.3688;-3.2967,.7154,2.5987;-2.8542,.4259,3.4073;-3.9923,.0604,2.4541;1.3264,2.8947,-1.2723;.5603,3.0973,-1.8246;1.869,2.2508,-1.7931;1.9418,-1.2076,-1.283;.9675,-1.1883,-1.3276;2.2059,-2.0977,-1.5482;-1.5043,-.8284,-.0564;-2.7818,-1.3903,-.2975;-.7791,-.7951,-1.2949;-.7991,-1.6849,.8328; Optimization 7H2O-BF3/ CONF137 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/CONF137/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 13 12 19 14 15 17 18 20 21 24 23 24 25 1.0173 1.0223 1.0457 1.5757 1.5518 0.9663 0.9653 0.9816 1.7286 1.4634 0.9833 1.4445 1.7884 1.769 0.9844 1.7719 0.9662 0.9664 0.9659 0.9901 0.9755 0.9656 1.7906 1.4163 1.4355 1.4219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 9 9 9 12 12 20 7 7 7 23 23 24 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 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 12 20 21 20 21 21 23 24 25 24 25 25 22 107.585 107.398 108.3334 105.2626 110.7806 104.398 110.5677 115.7843 112.0256 108.6891 101.5084 105.2633 109.9878 106.5972 104.5844 109.5116 107.2592 105.6816 98.6724 108.2823 119.917 103.0443 119.2569 106.1912 111.7835 107.9743 112.4046 108.5426 108.3531 107.6352 120.2277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 1 5 7 11 5 19 1 1 1 5 7 11 5 19 2 3 8 9 10 12 18 20 2 3 8 9 10 12 18 20 11 16 7 19 13 19 16 24 11 16 7 19 13 19 16 24 5 9 5 1 17 3 2 1 5 9 5 1 17 3 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.1878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8678 179.2434 171.9127 179.8281 167.7329 174.6967 168.6639 182.1525 181.9792 180.2734 181.5917 176.787 181.1736 177.1639 175.6411 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 18 18 18 8 8 22 22 8 8 8 10 10 10 2 2 2 4 4 4 9 12 21 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 24 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 12 20 21 12 20 21 14 15 14 15 23 24 25 23 24 25 9 20 21 9 20 21 22 22 22 20 20 20 103.7581 -25.1841 -140.5137 90.5441 -165.6546 -55.4318 -50.3262 59.8966 140.2785 25.9037 24.5387 -89.8361 135.1132 18.2461 21.9582 -94.9089 -173.8988 -68.0986 55.2861 -57.6594 48.1408 171.5255 -51.8461 -164.8054 79.7225 -33.2368 -179.074 -59.7541 58.8172 52.8791 172.1991 -69.2296 65.9241 -44.0207 -161.6228 177.2405 67.2958 -50.3064 -127.1991 -26.2026 101.1163 98.4268 -140.2194 -23.1468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00103 0.00127 0.00165 0.00170 0.00279 0.00327 0.00352 0.00430 0.00459 0.00539 0.00647 0.00690 0.00783 0.00792 0.00821 0.00874 0.01103 0.01121 0.01182 0.01273 0.01396 0.01480 0.01524 0.01546 0.01568 0.01662 0.01742 0.01861 0.02002 0.02162 0.02251 0.02441 0.02771 0.03061 0.03301 0.03586 0.03697 0.04586 0.05204 0.05937 0.06087 0.06310 0.06720 0.07203 0.07585 0.08192 0.08298 0.12469 0.14095 0.15225 0.22917 0.24255 0.28457 0.31375 0.34826 0.35350 0.37989 0.42820 0.44457 0.46043 0.46200 0.48187 0.52318 0.52412 0.52440 0.52578 0.52597 0.52610 Angle between quadratic step and forces= 62.90 degrees. 1 2 0.00027723 0.00000006 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.92237 1.93179 1.97607 2.97771 2.93255 1.82603 1.82413 1.85499 3.26656 2.76546 1.85825 2.72965 3.37956 3.34300 1.86029 3.34846 1.82582 1.82620 1.82531 1.87106 1.84345 1.82475 3.38377 2.67644 2.71273 2.68703 1.87771 1.87445 1.89077 1.83718 1.93349 1.82209 1.92977 2.02082 1.95522 1.89698 1.77166 1.83719 1.91965 1.86047 1.82534 1.91134 1.87203 1.84449 1.72216 1.88988 2.09295 1.79846 2.08143 1.85339 1.95099 1.88451 1.96183 1.89442 1.89112 1.87859 2.09837 3.09251 3.12183 3.12839 3.00044 3.13859 2.92749 3.04903 2.94374 3.17916 3.17614 3.14636 3.16937 3.08551 3.16208 3.09209 3.06552 1.81092 -0.43955 -2.45243 1.58029 -2.89122 -0.96747 -0.87836 1.04539 2.44832 0.45210 0.42828 -1.56794 2.35817 0.31845 0.38324 -1.65647 -3.03511 -1.18855 0.96492 -1.00635 0.84022 2.99368 -0.90489 -2.87640 1.39142 -0.58009 -3.12543 -1.04291 1.02655 0.92292 3.00544 -1.20828 1.15059 -0.76831 -2.82085 3.09343 1.17453 -0.87801 -2.22004 -0.45732 1.76481 1.71787 -2.44729 -0.40399 -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 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00011 -0.00010 -0.00010 0.00000 0.00000 0.00001 -0.00007 0.00033 -0.00000 0.00000 -0.00004 0.00006 0.00000 0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00004 -0.00005 0.00003 0.00006 0.00001 -0.00005 -0.00002 -0.00005 0.00022 -0.00030 -0.00006 -0.00007 -0.00000 0.00014 0.00001 0.00036 -0.00030 0.00001 0.00006 -0.00014 0.00004 -0.00018 0.00012 0.00036 -0.00009 -0.00029 0.00004 0.00002 -0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 0.00007 -0.00005 0.00004 0.00001 0.00008 -0.00012 -0.00004 -0.00004 0.00002 0.00009 -0.00004 -0.00005 -0.00026 -0.00001 -0.00010 -0.00019 -0.00028 0.00017 -0.00022 0.00022 -0.00016 -0.00009 -0.00018 -0.00011 0.00008 0.00007 0.00007 0.00006 0.00007 0.00003 -0.00002 -0.00006 -0.00010 -0.00023 0.00021 -0.00006 -0.00019 0.00025 0.00043 0.00040 0.00007 0.00004 -0.00008 -0.00008 -0.00005 0.00047 0.00046 0.00050 -0.00009 -0.00015 0.00002 -0.00005 -0.00011 0.00006 0.00021 0.00001 -0.00032 0.00016 0.00018 0.00015 0.00002 0.00002 -0.00011 -0.00010 -0.00010 0.00000 0.00000 0.00001 -0.00007 0.00033 -0.00000 0.00000 -0.00004 0.00006 0.00000 0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00004 -0.00005 0.00003 0.00006 0.00001 -0.00005 -0.00002 -0.00005 0.00022 -0.00030 -0.00006 -0.00007 -0.00000 0.00014 0.00001 0.00036 -0.00030 0.00001 0.00006 -0.00014 0.00004 -0.00018 0.00012 0.00036 -0.00009 -0.00029 0.00004 0.00002 -0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 0.00007 -0.00005 0.00004 0.00001 0.00008 -0.00012 -0.00004 -0.00004 0.00002 0.00009 -0.00004 -0.00005 -0.00026 -0.00001 -0.00010 -0.00019 -0.00028 0.00017 -0.00022 0.00022 -0.00016 -0.00009 -0.00018 -0.00011 0.00008 0.00007 0.00007 0.00006 0.00007 0.00003 -0.00002 -0.00006 -0.00010 -0.00023 0.00021 -0.00006 -0.00019 0.00025 0.00043 0.00040 0.00007 0.00004 -0.00008 -0.00008 -0.00005 0.00047 0.00046 0.00050 -0.00009 -0.00015 0.00002 -0.00005 -0.00011 0.00006 0.00021 0.00001 -0.00032 0.00016 0.00018 0.00015 1.92239 1.93182 1.97596 2.97761 2.93246 1.82603 1.82413 1.85500 3.26648 2.76578 1.85824 2.72965 3.37952 3.34307 1.86029 3.34853 1.82582 1.82620 1.82531 1.87107 1.84345 1.82475 3.38382 2.67648 2.71267 2.68706 1.87777 1.87445 1.89072 1.83716 1.93344 1.82231 1.92947 2.02076 1.95515 1.89698 1.77180 1.83720 1.92001 1.86018 1.82535 1.91140 1.87189 1.84453 1.72198 1.89001 2.09331 1.79837 2.08113 1.85343 1.95101 1.88450 1.96182 1.89441 1.89109 1.87863 2.09833 3.09258 3.12178 3.12842 3.00045 3.13867 2.92737 3.04899 2.94370 3.17918 3.17623 3.14633 3.16933 3.08525 3.16206 3.09200 3.06533 1.81064 -0.43938 -2.45265 1.58051 -2.89138 -0.96756 -0.87854 1.04528 2.44840 0.45218 0.42835 -1.56787 2.35824 0.31849 0.38322 -1.65654 -3.03521 -1.18878 0.96514 -1.00641 0.84002 2.99394 -0.90446 -2.87599 1.39149 -0.58005 -3.12551 -1.04299 1.02651 0.92338 3.00591 -1.20778 1.15051 -0.76845 -2.82083 3.09338 1.17442 -0.87795 -2.21984 -0.45731 1.76449 1.71803 -2.44712 -0.40383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001203 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.702134e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 13 12 19 14 15 17 18 20 21 24 23 24 25 1.0173 1.0223 1.0457 1.5757 1.5518 0.9663 0.9653 0.9816 1.7286 1.4634 0.9833 1.4445 1.7884 1.769 0.9844 1.7719 0.9662 0.9664 0.9659 0.9901 0.9755 0.9656 1.7906 1.4163 1.4355 1.4219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 9 9 9 12 12 20 7 7 7 23 23 24 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 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 12 20 21 20 21 21 23 24 25 24 25 25 22 107.585 107.398 108.3334 105.2626 110.7806 104.398 110.5677 115.7843 112.0256 108.6891 101.5084 105.2633 109.9878 106.5972 104.5844 109.5116 107.2592 105.6816 98.6724 108.2823 119.917 103.0443 119.2569 106.1912 111.7835 107.9743 112.4046 108.5426 108.3531 107.6352 120.2277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 1 5 7 11 5 19 1 1 1 5 7 11 5 2 3 8 9 10 12 18 20 2 3 8 9 10 12 18 11 16 7 19 13 19 16 24 11 16 7 19 13 19 16 5 9 5 1 17 3 2 1 5 9 5 1 17 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.1878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8678 179.2434 171.9127 179.8281 167.7329 174.6967 168.6639 182.1525 181.9792 180.2734 181.5917 176.787 181.1736 177.1639 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 18 18 18 8 8 22 22 8 8 8 10 10 10 2 2 2 4 4 4 9 12 21 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 12 20 21 12 20 21 14 15 14 15 23 24 25 23 24 25 9 20 21 9 20 21 22 22 22 20 20 103.7581 -25.1841 -140.5137 90.5441 -165.6546 -55.4318 -50.3262 59.8966 140.2785 25.9037 24.5387 -89.8361 135.1132 18.2461 21.9582 -94.9089 -173.8988 -68.0986 55.2861 -57.6594 48.1408 171.5255 -51.8461 -164.8054 79.7225 -33.2368 -179.074 -59.7541 58.8172 52.8791 172.1991 -69.2296 65.9241 -44.0207 -161.6228 177.2405 67.2958 -50.3064 -127.1991 -26.2026 101.1163 98.4268 -140.2194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 782.8202458337 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) -0.0237497511 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.017275 0.000000 1.022261 1.645670 0.000000 3.050149 2.095819 3.707994 0.000000 4.159298 3.933222 3.442064 4.893387 0.000000 4.890672 4.753715 4.123484 5.721166 0.965288 0.000000 2.509048 2.976159 2.986304 4.118391 5.408699 5.841292 0.000000 1.045690 1.662665 1.676593 3.309574 4.562466 5.169119 1.463416 0.000000 3.917661 3.546790 3.396742 4.224064 0.981621 1.547330 4.931120 4.196758 0.000000 3.003593 3.495906 3.639246 4.483598 6.334044 6.801335 0.983342 2.029694 5.860307 0.000000 2.591836 1.575735 3.040781 0.966292 4.014796 4.883999 4.086144 3.057241 3.432276 4.602013 0.000000 2.929828 2.017671 3.183158 1.550371 3.439548 4.225600 4.054097 3.215689 2.700682 4.716806 0.984424 0.000000 4.357947 4.840359 5.103388 5.574528 8.044131 8.546986 2.752044 3.558310 7.578978 1.769042 5.876312 6.159366 0.000000 4.453956 4.791286 5.321378 5.250415 8.288321 8.871252 3.222217 3.783362 7.784560 2.287248 5.670704 6.061886 0.966182 0.000000 5.107934 5.531911 5.823572 6.098144 8.555937 8.996801 3.161553 4.220383 8.031226 2.245008 6.460043 6.646688 0.966385 1.528931 0.000000 2.573674 3.023478 1.551840 4.923909 2.715300 3.216629 4.136716 3.082621 3.091619 4.890416 4.102033 4.029865 6.411502 6.743190 7.085816 0.000000 3.047134 3.654500 2.083861 5.588383 3.165291 3.418848 4.051729 3.281948 3.534905 4.811920 4.830848 4.677957 6.333702 6.794677 6.946733 0.965912 0.000000 3.012280 3.176773 2.073718 4.794746 1.728588 2.259158 4.472067 3.485010 2.189851 5.323818 3.915894 3.649409 6.951993 7.258271 7.562554 0.990125 1.558952 0.000000 3.848257 3.249255 3.774383 3.196715 2.763462 3.217397 4.302196 3.855103 1.788386 5.155907 2.741736 1.771926 6.797595 6.904169 7.126508 4.148233 4.553468 3.496548 0.000000 3.633349 3.216915 3.615582 3.403377 3.195704 3.533515 3.556408 3.388059 2.290089 4.431577 3.072663 2.207176 6.101086 6.295182 6.360821 4.099090 4.333454 3.585570 0.975514 0.000000 4.768482 4.114556 4.737783 3.672983 3.384073 3.696132 5.030841 4.725061 2.419361 5.850291 3.373435 2.396783 7.442405 7.518610 7.687241 5.076808 5.456410 4.368374 0.965618 1.552215 0.000000 3.394052 3.489251 3.815694 4.021943 5.383859 5.726476 1.444467 2.463140 4.708264 2.029485 4.109493 3.809220 3.556095 3.923327 3.644570 4.832485 4.774966 4.886374 3.677462 2.802699 4.195476 0.000000 4.704624 4.882655 5.099378 5.303511 6.566440 6.777425 2.368718 3.704882 5.893989 2.565883 5.483490 5.154796 3.617618 4.126647 3.337821 6.015734 5.800029 6.092982 4.828779 3.893496 5.190561 1.416311 0.000000 3.560871 3.579362 3.629419 4.236608 4.289641 4.487356 2.329578 2.856369 3.607137 3.201931 4.063352 3.482530 4.876443 5.282660 5.011100 4.248361 4.150371 4.066725 2.752031 1.790615 3.266672 1.435512 2.315112 0.000000 3.638039 3.370505 4.272083 3.129303 5.700568 6.176418 2.382017 2.924166 4.896952 2.693720 3.504504 3.275468 3.888238 3.912382 3.983915 5.470157 5.637368 5.431770 3.495239 2.834585 3.856100 1.421916 2.301307 2.306363 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:.425,1.8009,.5647;.779,1.2002,1.3054;1.17,1.9104,-.1267;.6232,-.108,2.9353;3.8789,-.1293,-.7177;4.1615,-.5515,-1.5385;-1.4783,.5927,-.5366;-.3736,1.3008,.1113;3.2566,-.7642,-.3015;-2.3423,.9658,-.2515;1.3526,.2055,2.3845;1.6057,-.565,1.8266;-3.915,1.634,.2065;-3.9861,1.6812,1.1689;-4.5786,.9819,-.0549;2.3397,2.0685,-1.1342;1.9942,2.0453,-2.0359;2.9132,1.2661,-1.0467;1.9921,-1.7137,.5339;1.1874,-1.7035,-.0175;2.1536,-2.639,.7576;-1.4491,-.8477,-.4314;-2.5425,-1.446,-1.1039;-.2323,-1.3114,-1.0357;-1.4562,-1.2927,.9191; 0.8782214 0.4193582 0.3766013 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= 1.52D-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 -860.071826232541 -860.071826233 1 8.572663062516e+02 -3.606457696534e+03 1.106310681987e+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= 3.52D+01 9.58D-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= 1.82D+00 1.48D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.30D-02 1.96D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.03D-05 6.88D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.57D-07 4.00D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.77D-10 1.20D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.70D-13 4.09D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.11D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.96D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.536 -1.422 90.641 -0.801 -1.202 91.823 89.903 -0.849 85.029 -0.727 -0.593 87.681 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4173.500S Tue Apr 25 15:45:27 2023 -24.64336 -24.63389 -24.63208 -19.16861 -19.14111 -19.14003 -19.13584 -19.13375 -19.12742 -19.11344 -6.84824 -1.19082 -1.14965 -1.14283 -1.07313 -1.03376 -1.02848 -1.02557 -1.01713 -1.00837 -0.99836 -0.57405 -0.56942 -0.56832 -0.55112 -0.54144 -0.54057 -0.53991 -0.53370 -0.52133 -0.49277 -0.49015 -0.44255 -0.43054 -0.42347 -0.41502 -0.41205 -0.40802 -0.40262 -0.40104 -0.38910 -0.38345 -0.38112 -0.36412 -0.35700 -0.33911 -0.33504 -0.33422 -0.33257 -0.32575 -0.31897 -0.00607 0.01153 0.02805 0.02891 0.05867 0.06687 0.07555 0.09019 0.10182 0.10828 0.12161 0.12727 0.13239 0.13536 0.14113 0.15214 0.15492 0.15867 0.16459 0.16664 0.17146 0.17394 0.18906 0.19285 0.20299 0.20953 0.21821 0.22359 0.22686 0.23272 0.24669 0.25072 0.25649 0.25954 0.26466 0.26799 0.27142 0.27222 0.28060 0.28962 0.29224 0.29661 0.30443 0.30817 0.31101 0.31625 0.32153 0.33358 0.33716 0.35972 0.36703 0.37157 0.38641 0.38888 0.40544 0.41349 0.42365 0.44499 0.46531 0.48881 0.49355 0.50134 0.51386 0.52357 0.53216 0.53372 0.54686 0.55970 0.57162 0.57869 0.59323 0.59808 0.61030 0.61161 0.62093 0.65223 0.67325 0.68659 0.71383 0.77853 0.91227 0.94096 0.95365 0.96635 0.97929 0.98340 0.98922 0.99919 1.00989 1.01741 1.02891 1.03365 1.03910 1.05253 1.05393 1.08328 1.09242 1.09416 1.09990 1.11352 1.12522 1.13704 1.18042 1.19653 1.23619 1.24416 1.26269 1.27401 1.28730 1.29186 1.30734 1.32675 1.33221 1.33606 1.35311 1.35666 1.36033 1.36993 1.37522 1.38850 1.39724 1.41102 1.42138 1.42792 1.43924 1.45330 1.46299 1.48356 1.49297 1.50470 1.52882 1.55398 1.56481 1.58145 1.58453 1.60178 1.61683 1.63945 1.65383 1.65900 1.66710 1.67854 1.69649 1.71460 1.76704 1.80188 1.81860 1.86289 1.89246 1.96989 1.98100 2.01229 2.01813 2.02399 2.03329 2.04917 2.07448 2.09063 2.14065 2.22296 2.23578 2.25763 2.27359 2.30440 2.31065 2.34999 2.37236 2.41116 2.43752 2.46582 2.56866 2.57944 2.59300 2.60042 2.62601 2.65082 2.69712 2.71276 2.74412 2.78986 2.79468 2.83376 2.85329 2.88099 3.08431 3.09252 3.10034 3.10610 3.11174 3.11831 3.14030 3.14335 3.15586 3.17943 3.18366 3.21434 3.25242 3.27496 3.28687 3.29918 3.30432 3.30907 3.31546 3.33653 3.51649 3.54207 3.67825 3.68301 3.70400 3.70662 3.73543 3.79007 3.81040 3.81311 3.83212 3.83987 3.84443 3.84630 3.87278 3.87495 3.88670 3.89735 3.90640 3.92584 3.93216 3.93634 3.95921 3.96877 4.09984 4.21957 4.24362 4.37509 4.65333 4.65870 4.97190 4.98478 4.99163 5.00738 5.03412 5.05055 5.13450 5.30633 5.37158 5.38662 5.39240 5.40877 5.46193 5.59208 5.61447 5.63498 5.64859 5.66355 5.67340 5.73414 5.80653 6.30829 6.32437 6.35740 6.39541 6.41520 6.45927 6.48591 6.57142 6.65014 14.55540 49.86704 49.87296 49.88367 49.91127 49.92273 49.94049 49.97174 66.83574 66.84660 66.86090 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 -0.721021 0.495853 0.513557 0.316774 -0.747950 0.324733 -0.949085 0.538991 0.418212 0.492575 -0.701819 0.400510 -0.638434 0.321580 0.320499 -0.738815 0.320570 0.449738 -0.663083 0.310740 0.349927 0.931263 -0.452747 -0.447218 -0.445351 -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 0.827381 -0.005005 -0.456510 0.015465 0.003646 0.031494 -0.002417 0.931263 -0.452747 -0.447218 -0.445351 -0.00000 9.80585565e-01 -1.97082674e-01 7.67475597e-01 9.65356127e+01 -1.42228505e+00 9.06409879e+01 -8.01255970e-01 -1.20233176e+00 9.18226485e+01 -0.0007 -0.0003 0.0007 8.7909 11.1539 15.0138 21.9190 28.2508 41.7304 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 16.5224 27.8975 41.2416 48.1753 57.3574 61.4883 68.2894 79.3282 87.3031 118.7373 147.3782 159.2618 182.0849 201.1225 223.5635 234.1786 249.5081 254.5954 286.6407 297.6767 301.8810 303.0232 314.1328 346.3716 357.5927 374.1890 390.4055 413.0040 416.7435 465.9731 501.6235 506.6451 520.8070 525.5777 582.9160 699.6204 741.7069 768.6936 775.0547 830.0079 891.1870 907.3083 952.8657 988.6446 1009.4538 1023.9138 1254.6011 1371.3754 1593.5336 1600.8134 1613.2554 1627.2702 1631.5448 1696.2715 1763.8916 2267.7344 2670.9831 2839.7564 3292.6037 3414.4341 3418.1183 3472.5255 3619.8670 3778.4850 3818.5234 3819.2644 3826.4247 3830.9912 3855.4710 5.0421 6.3262 6.0639 5.5423 8.7249 7.5392 8.6980 5.9290 5.8008 6.5688 1.0279 6.2530 6.6632 3.9534 3.8212 3.8945 1.1926 6.2401 3.6067 3.8876 1.4547 1.3264 1.1700 1.6455 2.3130 1.1567 6.3039 1.1011 1.0734 1.0981 10.7209 10.4876 1.2013 5.0503 1.1025 1.0459 6.4032 1.0900 1.0882 1.0526 1.1793 2.7974 4.4086 1.1825 1.7608 2.7188 1.1876 1.0879 1.0802 1.0810 1.0757 1.0719 1.0693 1.0404 1.0348 1.1336 1.1078 1.0437 1.0666 1.0645 1.0694 1.0629 1.0587 1.0461 1.0665 1.0662 1.0675 1.0704 1.0817 0.0008 0.0029 0.0061 0.0076 0.0169 0.0168 0.0239 0.0220 0.0260 0.0546 0.0132 0.0934 0.1302 0.0942 0.1125 0.1258 0.0437 0.2383 0.1746 0.2030 0.0781 0.0718 0.0680 0.1163 0.1743 0.0954 0.5661 0.1107 0.1098 0.1405 1.5894 1.5861 0.1920 0.8219 0.2207 0.3016 2.0755 0.3795 0.3852 0.4272 0.5518 1.3568 2.3584 0.6810 1.0572 1.6794 1.1013 1.2055 1.6161 1.6321 1.6494 1.6723 1.6771 1.7637 1.8969 3.4347 4.6566 4.9587 6.8130 7.3117 7.3617 7.5516 8.1734 8.7992 9.1623 9.1633 9.2088 9.2562 9.4732 9.0487 9.1348 9.2251 5.4028 8.6081 7.1424 6.0293 9.5976 9.5779 3.3101 116.3492 24.0563 43.1132 17.2979 31.8145 42.5653 164.0640 91.5864 96.2459 160.6575 126.1569 377.9168 28.0961 25.9419 80.6627 167.3370 45.8607 100.0212 120.0079 62.8901 9.1968 12.6315 228.0304 167.0832 284.9206 270.1937 59.1621 43.4668 209.0656 271.5108 105.6427 337.3375 498.1797 292.8466 697.8119 419.3470 141.6969 524.1673 275.4297 125.1214 72.0152 78.6110 51.5500 41.4389 17.5158 3947.2068 3044.6214 1458.3812 1324.3708 892.7906 1414.1673 911.3100 535.4383 57.7439 154.5918 122.1547 159.9628 180.0348 179.5804 0.01 0.01 -0.09 0.01 0.02 -0.08 -0.01 -0.05 -0.12 -0.01 0.05 -0.06 0.13 0.06 0.32 0.37 0.03 0.42 -0.05 0.02 0.02 -0.02 0.02 -0.05 0.08 0.04 0.20 -0.04 0.00 0.09 0.00 0.03 -0.06 -0.01 0.02 -0.05 -0.01 -0.03 0.22 0.04 -0.08 0.23 -0.02 -0.02 0.23 -0.05 -0.15 -0.19 -0.07 -0.40 -0.17 0.03 -0.08 -0.01 -0.03 -0.01 -0.03 -0.01 0.02 -0.06 -0.07 -0.01 -0.03 -0.02 0.02 -0.04 -0.00 0.02 -0.05 -0.01 0.07 -0.06 0.00 -0.03 -0.05 -0.00 0.05 -0.02 -0.04 0.10 0.03 0.02 -0.01 -0.01 -0.16 0.17 0.08 -0.08 -0.20 -0.20 -0.28 -0.26 -0.24 -0.00 0.03 0.00 -0.00 0.04 -0.01 -0.06 -0.13 -0.06 -0.00 -0.02 0.08 -0.12 0.14 0.11 -0.10 0.12 0.15 -0.00 -0.13 0.23 0.05 -0.18 0.23 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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:.5869,1.6785,.8719;1.2823,.9574,1.0485;.8587,2.1667,.0159;2.0159,-.8169,1.8889;2.8782,1.0656,-2.5448;2.6938,1.0089,-3.4906;-1.5989,.5243,.4412;-.3257,1.1976,.7007;2.5723,.2115,-2.1701;-2.1896,.5886,1.2247;2.3459,-.1908,1.231;2.2774,-.6609,.3688;-3.2967,.7154,2.5987;-2.8542,.4259,3.4073;-3.9923,.0604,2.4541;1.3264,2.8947,-1.2723;.5603,3.0973,-1.8246;1.869,2.2508,-1.7931;1.9418,-1.2076,-1.283;.9675,-1.1883,-1.3276;2.2059,-2.0977,-1.5482;-1.5043,-.8284,-.0564;-2.7818,-1.3903,-.2975;-.7791,-.7951,-1.2949;-.799,-1.6849,.8328; 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:.5869,1.6785,.8719;1.2823,.9574,1.0485;.8587,2.1667,.0159;2.0159,-.8169,1.8889;2.8782,1.0656,-2.5448;2.6938,1.0089,-3.4906;-1.5989,.5243,.4412;-.3257,1.1976,.7007;2.5723,.2115,-2.1701;-2.1896,.5886,1.2247;2.3459,-.1908,1.231;2.2774,-.6609,.3688;-3.2967,.7154,2.5987;-2.8542,.4259,3.4073;-3.9923,.0604,2.4541;1.3264,2.8947,-1.2723;.5603,3.0973,-1.8246;1.869,2.2508,-1.7931;1.9418,-1.2076,-1.283;.9675,-1.1883,-1.3276;2.2059,-2.0977,-1.5482;-1.5043,-.8284,-.0564;-2.7818,-1.3903,-.2975;-.7791,-.7951,-1.2949;-.7991,-1.6849,.8328; 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/ CONF137 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 51 782.8202458337 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) -0.0237497511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.017275 0.000000 1.022261 1.645670 0.000000 3.050149 2.095819 3.707994 0.000000 4.159298 3.933222 3.442064 4.893387 0.000000 4.890672 4.753715 4.123484 5.721166 0.965288 0.000000 2.509048 2.976159 2.986304 4.118391 5.408699 5.841292 0.000000 1.045690 1.662665 1.676593 3.309574 4.562466 5.169119 1.463416 0.000000 3.917661 3.546790 3.396742 4.224064 0.981621 1.547330 4.931120 4.196758 0.000000 3.003593 3.495906 3.639246 4.483598 6.334044 6.801335 0.983342 2.029694 5.860307 0.000000 2.591836 1.575735 3.040781 0.966292 4.014796 4.883999 4.086144 3.057241 3.432276 4.602013 0.000000 2.929828 2.017671 3.183158 1.550371 3.439548 4.225600 4.054097 3.215689 2.700682 4.716806 0.984424 0.000000 4.357947 4.840359 5.103388 5.574528 8.044131 8.546986 2.752044 3.558310 7.578978 1.769042 5.876312 6.159366 0.000000 4.453956 4.791286 5.321378 5.250415 8.288321 8.871252 3.222217 3.783362 7.784560 2.287248 5.670704 6.061886 0.966182 0.000000 5.107934 5.531911 5.823572 6.098144 8.555937 8.996801 3.161553 4.220383 8.031226 2.245008 6.460043 6.646688 0.966385 1.528931 0.000000 2.573674 3.023478 1.551840 4.923909 2.715300 3.216629 4.136716 3.082621 3.091619 4.890416 4.102033 4.029865 6.411502 6.743190 7.085816 0.000000 3.047134 3.654500 2.083861 5.588383 3.165291 3.418848 4.051729 3.281948 3.534905 4.811920 4.830848 4.677957 6.333702 6.794677 6.946733 0.965912 0.000000 3.012280 3.176773 2.073718 4.794746 1.728588 2.259158 4.472067 3.485010 2.189851 5.323818 3.915894 3.649409 6.951993 7.258271 7.562554 0.990125 1.558952 0.000000 3.848257 3.249255 3.774383 3.196715 2.763462 3.217397 4.302196 3.855103 1.788386 5.155907 2.741736 1.771926 6.797595 6.904169 7.126508 4.148233 4.553468 3.496548 0.000000 3.633349 3.216915 3.615582 3.403377 3.195704 3.533515 3.556408 3.388059 2.290089 4.431577 3.072663 2.207176 6.101086 6.295182 6.360821 4.099090 4.333454 3.585570 0.975514 0.000000 4.768482 4.114556 4.737783 3.672983 3.384073 3.696132 5.030841 4.725061 2.419361 5.850291 3.373435 2.396783 7.442405 7.518610 7.687241 5.076808 5.456410 4.368374 0.965618 1.552215 0.000000 3.394052 3.489251 3.815694 4.021943 5.383859 5.726476 1.444467 2.463140 4.708264 2.029485 4.109493 3.809220 3.556095 3.923327 3.644570 4.832485 4.774966 4.886374 3.677462 2.802699 4.195476 0.000000 4.704624 4.882655 5.099378 5.303511 6.566440 6.777425 2.368718 3.704882 5.893989 2.565883 5.483490 5.154796 3.617618 4.126647 3.337821 6.015734 5.800029 6.092982 4.828779 3.893496 5.190561 1.416311 0.000000 3.560871 3.579362 3.629419 4.236608 4.289641 4.487356 2.329578 2.856369 3.607137 3.201931 4.063352 3.482530 4.876443 5.282660 5.011100 4.248361 4.150371 4.066725 2.752031 1.790615 3.266672 1.435512 2.315112 0.000000 3.638039 3.370505 4.272083 3.129303 5.700568 6.176418 2.382017 2.924166 4.896952 2.693720 3.504504 3.275468 3.888238 3.912382 3.983915 5.470157 5.637368 5.431770 3.495239 2.834585 3.856100 1.421916 2.301307 2.306363 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:.425,1.8009,.5647;.779,1.2002,1.3054;1.17,1.9104,-.1267;.6232,-.108,2.9353;3.8789,-.1293,-.7177;4.1615,-.5515,-1.5385;-1.4783,.5927,-.5366;-.3736,1.3008,.1113;3.2566,-.7642,-.3015;-2.3423,.9658,-.2515;1.3526,.2055,2.3845;1.6057,-.565,1.8266;-3.915,1.634,.2065;-3.9861,1.6812,1.1689;-4.5786,.9819,-.0549;2.3397,2.0685,-1.1342;1.9942,2.0453,-2.0359;2.9132,1.2661,-1.0467;1.9921,-1.7137,.5339;1.1874,-1.7035,-.0175;2.1536,-2.639,.7576;-1.4491,-.8477,-.4314;-2.5425,-1.446,-1.1039;-.2323,-1.3114,-1.0357;-1.4562,-1.2927,.9191; 0.8782214 0.4193582 0.3766013 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= 1.52D-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 -860.071826232526 -860.071826233 1 8.572662899049e+02 -3.606457691544e+03 1.106310693344e+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. PT70.200S Tue Apr 25 15:45:36 2023 -24.64336 -24.63389 -24.63208 -19.16861 -19.14111 -19.14004 -19.13584 -19.13375 -19.12742 -19.11344 -6.84824 -1.19082 -1.14965 -1.14283 -1.07313 -1.03376 -1.02848 -1.02557 -1.01713 -1.00837 -0.99836 -0.57405 -0.56942 -0.56832 -0.55111 -0.54144 -0.54057 -0.53991 -0.53370 -0.52133 -0.49277 -0.49015 -0.44255 -0.43054 -0.42347 -0.41502 -0.41205 -0.40802 -0.40262 -0.40104 -0.38910 -0.38345 -0.38112 -0.36412 -0.35700 -0.33911 -0.33504 -0.33422 -0.33257 -0.32575 -0.31897 -0.00607 0.01153 0.02805 0.02891 0.05867 0.06687 0.07555 0.09019 0.10182 0.10828 0.12161 0.12727 0.13239 0.13536 0.14113 0.15214 0.15492 0.15867 0.16459 0.16664 0.17146 0.17394 0.18906 0.19285 0.20299 0.20953 0.21821 0.22359 0.22686 0.23272 0.24669 0.25072 0.25649 0.25954 0.26466 0.26799 0.27142 0.27222 0.28060 0.28962 0.29224 0.29661 0.30443 0.30817 0.31101 0.31625 0.32153 0.33358 0.33716 0.35972 0.36703 0.37157 0.38641 0.38888 0.40544 0.41349 0.42365 0.44499 0.46531 0.48882 0.49355 0.50134 0.51386 0.52357 0.53216 0.53372 0.54686 0.55970 0.57162 0.57869 0.59323 0.59808 0.61030 0.61161 0.62093 0.65223 0.67325 0.68659 0.71383 0.77853 0.91228 0.94096 0.95365 0.96635 0.97929 0.98340 0.98922 0.99919 1.00989 1.01741 1.02891 1.03365 1.03910 1.05253 1.05393 1.08328 1.09242 1.09416 1.09990 1.11352 1.12522 1.13705 1.18042 1.19653 1.23619 1.24416 1.26269 1.27401 1.28730 1.29187 1.30734 1.32675 1.33221 1.33606 1.35311 1.35666 1.36033 1.36993 1.37522 1.38850 1.39724 1.41102 1.42138 1.42792 1.43924 1.45330 1.46299 1.48356 1.49297 1.50470 1.52882 1.55398 1.56481 1.58145 1.58453 1.60178 1.61683 1.63945 1.65383 1.65900 1.66710 1.67854 1.69649 1.71460 1.76704 1.80188 1.81860 1.86289 1.89246 1.96989 1.98100 2.01229 2.01813 2.02399 2.03329 2.04917 2.07448 2.09063 2.14065 2.22296 2.23578 2.25763 2.27359 2.30440 2.31065 2.34999 2.37237 2.41116 2.43752 2.46582 2.56866 2.57944 2.59300 2.60041 2.62601 2.65082 2.69712 2.71276 2.74412 2.78986 2.79468 2.83376 2.85329 2.88099 3.08431 3.09252 3.10034 3.10610 3.11174 3.11831 3.14030 3.14335 3.15586 3.17943 3.18366 3.21434 3.25242 3.27496 3.28687 3.29918 3.30432 3.30907 3.31546 3.33653 3.51649 3.54207 3.67825 3.68301 3.70400 3.70662 3.73543 3.79007 3.81040 3.81311 3.83212 3.83987 3.84443 3.84630 3.87278 3.87494 3.88670 3.89735 3.90640 3.92584 3.93216 3.93634 3.95921 3.96877 4.09984 4.21957 4.24362 4.37509 4.65333 4.65870 4.97190 4.98478 4.99163 5.00738 5.03413 5.05055 5.13450 5.30633 5.37158 5.38662 5.39240 5.40877 5.46193 5.59208 5.61447 5.63498 5.64859 5.66355 5.67340 5.73414 5.80653 6.30829 6.32437 6.35741 6.39541 6.41520 6.45927 6.48591 6.57142 6.65014 14.55540 49.86704 49.87296 49.88367 49.91127 49.92273 49.94049 49.97174 66.83574 66.84660 66.86090 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 -0.721020 0.495853 0.513557 0.316773 -0.747951 0.324733 -0.949085 0.538991 0.418213 0.492575 -0.701818 0.400509 -0.638435 0.321581 0.320500 -0.738814 0.320570 0.449738 -0.663082 0.310739 0.349926 0.931263 -0.452747 -0.447218 -0.445350 -0.00000 2.4924 -0.5009 1.9507 3.2044 -60.6391 -72.0440 -60.0605 -21.7996 -20.8030 -4.8319 3.6088 -7.7961 4.1874 -21.7996 -20.8030 -4.8319 -102.4219 -50.1077 -0.0868 33.9596 -20.8110 -3.3145 13.5956 8.2197 9.6489 -13.0149 -1874.8122 -813.3020 -442.7044 -203.7184 -257.7888 -89.7026 -24.9154 -112.4100 -39.1639 -559.3577 -377.9789 -203.8020 44.7470 -17.5567 -38.5259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0718262 RMSD=7.248e-09 Dipole=1.2391839,-0.2249494,0.0568478 Quadrupole=-10.6746171,-6.4445967,17.1192139,-11.7764344,-12.4926081,-4.5846818 PG=C01 [X(B1F3H14O7)] 0 0.5868793518 1.6785329204 0.8719206812 0 1.2822886339 0.9573676027 1.0484821653 0 0.8586794317 2.166696281 0.0158604328 0 2.0158571689 -0.8168896111 1.8889261369 0 2.8782497447 1.065635302 -2.5447648838 0 2.6937690823 1.0088528756 -3.4905570704 0 -1.5988983324 0.5243239387 0.4412269005 0 -0.3257472997 1.1976320262 0.700704842 0 2.5723291831 0.2114671687 -2.1700806123 0 -2.1896388631 0.588556818 1.2247194848 0 2.3458906691 -0.1908385796 1.2310068539 0 2.2774085245 -0.660875856 0.3687617819 0 -3.2967338737 0.7154282709 2.5986747723 0 -2.854153403 0.4259006118 3.4072562279 0 -3.9923381986 0.0603501848 2.4540830947 0 1.3264040963 2.8947149349 -1.2723279057 0 0.5603099398 3.0972947418 -1.8246394719 0 1.8690179099 2.2507587421 -1.7931327446 0 1.9417949946 -1.2076039996 -1.282956728 0 0.9674950515 -1.1882585625 -1.3275937514 0 2.2058670665 -2.0977188197 -1.5482498085 0 -1.5042981742 -0.8284048462 -0.0564275026 0 -2.781834223 -1.3902835716 -0.297532935 0 -0.779120938 -0.7951128858 -1.2948560725 0 -0.7990496305 -1.6849481251 0.8328434263 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:.5869,1.6785,.8719;1.2823,.9574,1.0485;.8587,2.1667,.0159;2.0159,-.8169,1.8889;2.8782,1.0656,-2.5448;2.6938,1.0089,-3.4906;-1.5989,.5243,.4412;-.3257,1.1976,.7007;2.5723,.2115,-2.1701;-2.1896,.5886,1.2247;2.3459,-.1908,1.231;2.2774,-.6609,.3688;-3.2967,.7154,2.5987;-2.8542,.4259,3.4073;-3.9923,.0604,2.4541;1.3264,2.8947,-1.2723;.5603,3.0973,-1.8246;1.869,2.2508,-1.7931;1.9418,-1.2076,-1.283;.9675,-1.1883,-1.3276;2.2059,-2.0977,-1.5482;-1.5043,-.8284,-.0564;-2.7818,-1.3903,-.2975;-.7791,-.7951,-1.2949;-.7991,-1.6849,.8328; 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/ CONF137 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 51 782.8202458337 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) -0.0237497511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.017275 0.000000 1.022261 1.645670 0.000000 3.050149 2.095819 3.707994 0.000000 4.159298 3.933222 3.442064 4.893387 0.000000 4.890672 4.753715 4.123484 5.721166 0.965288 0.000000 2.509048 2.976159 2.986304 4.118391 5.408699 5.841292 0.000000 1.045690 1.662665 1.676593 3.309574 4.562466 5.169119 1.463416 0.000000 3.917661 3.546790 3.396742 4.224064 0.981621 1.547330 4.931120 4.196758 0.000000 3.003593 3.495906 3.639246 4.483598 6.334044 6.801335 0.983342 2.029694 5.860307 0.000000 2.591836 1.575735 3.040781 0.966292 4.014796 4.883999 4.086144 3.057241 3.432276 4.602013 0.000000 2.929828 2.017671 3.183158 1.550371 3.439548 4.225600 4.054097 3.215689 2.700682 4.716806 0.984424 0.000000 4.357947 4.840359 5.103388 5.574528 8.044131 8.546986 2.752044 3.558310 7.578978 1.769042 5.876312 6.159366 0.000000 4.453956 4.791286 5.321378 5.250415 8.288321 8.871252 3.222217 3.783362 7.784560 2.287248 5.670704 6.061886 0.966182 0.000000 5.107934 5.531911 5.823572 6.098144 8.555937 8.996801 3.161553 4.220383 8.031226 2.245008 6.460043 6.646688 0.966385 1.528931 0.000000 2.573674 3.023478 1.551840 4.923909 2.715300 3.216629 4.136716 3.082621 3.091619 4.890416 4.102033 4.029865 6.411502 6.743190 7.085816 0.000000 3.047134 3.654500 2.083861 5.588383 3.165291 3.418848 4.051729 3.281948 3.534905 4.811920 4.830848 4.677957 6.333702 6.794677 6.946733 0.965912 0.000000 3.012280 3.176773 2.073718 4.794746 1.728588 2.259158 4.472067 3.485010 2.189851 5.323818 3.915894 3.649409 6.951993 7.258271 7.562554 0.990125 1.558952 0.000000 3.848257 3.249255 3.774383 3.196715 2.763462 3.217397 4.302196 3.855103 1.788386 5.155907 2.741736 1.771926 6.797595 6.904169 7.126508 4.148233 4.553468 3.496548 0.000000 3.633349 3.216915 3.615582 3.403377 3.195704 3.533515 3.556408 3.388059 2.290089 4.431577 3.072663 2.207176 6.101086 6.295182 6.360821 4.099090 4.333454 3.585570 0.975514 0.000000 4.768482 4.114556 4.737783 3.672983 3.384073 3.696132 5.030841 4.725061 2.419361 5.850291 3.373435 2.396783 7.442405 7.518610 7.687241 5.076808 5.456410 4.368374 0.965618 1.552215 0.000000 3.394052 3.489251 3.815694 4.021943 5.383859 5.726476 1.444467 2.463140 4.708264 2.029485 4.109493 3.809220 3.556095 3.923327 3.644570 4.832485 4.774966 4.886374 3.677462 2.802699 4.195476 0.000000 4.704624 4.882655 5.099378 5.303511 6.566440 6.777425 2.368718 3.704882 5.893989 2.565883 5.483490 5.154796 3.617618 4.126647 3.337821 6.015734 5.800029 6.092982 4.828779 3.893496 5.190561 1.416311 0.000000 3.560871 3.579362 3.629419 4.236608 4.289641 4.487356 2.329578 2.856369 3.607137 3.201931 4.063352 3.482530 4.876443 5.282660 5.011100 4.248361 4.150371 4.066725 2.752031 1.790615 3.266672 1.435512 2.315112 0.000000 3.638039 3.370505 4.272083 3.129303 5.700568 6.176418 2.382017 2.924166 4.896952 2.693720 3.504504 3.275468 3.888238 3.912382 3.983915 5.470157 5.637368 5.431770 3.495239 2.834585 3.856100 1.421916 2.301307 2.306363 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:.425,1.8009,.5647;.779,1.2002,1.3054;1.17,1.9104,-.1267;.6232,-.108,2.9353;3.8789,-.1293,-.7177;4.1615,-.5515,-1.5385;-1.4783,.5927,-.5366;-.3736,1.3008,.1113;3.2566,-.7642,-.3015;-2.3423,.9658,-.2515;1.3526,.2055,2.3845;1.6057,-.565,1.8266;-3.915,1.634,.2065;-3.9861,1.6812,1.1689;-4.5786,.9819,-.0549;2.3397,2.0685,-1.1342;1.9942,2.0453,-2.0359;2.9132,1.2661,-1.0467;1.9921,-1.7137,.5339;1.1874,-1.7035,-.0175;2.1536,-2.639,.7576;-1.4491,-.8477,-.4314;-2.5425,-1.446,-1.1039;-.2323,-1.3114,-1.0357;-1.4562,-1.2927,.9191; 0.8782214 0.4193582 0.3766013 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= 1.52D-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 -860.071826232526 -860.071826233 1 8.572662899049e+02 -3.606457691544e+03 1.106310693344e+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 7.6692 161.67 0.0153 0.000 51 52 0.69255 51 53 -0.10771 -859.789989698 2 Singlet-A 7.9280 156.39 0.0660 0.000 49 52 -0.12676 50 52 0.60484 50 53 0.28464 3 Singlet-A 7.9458 156.04 0.0612 0.000 49 52 0.58460 49 53 -0.32082 50 52 0.13645 4 Singlet-A 8.0847 153.36 0.0564 0.000 46 52 0.11713 47 52 0.53657 47 53 0.22139 48 52 0.32475 48 53 0.10488 5 Singlet-A 8.1206 152.68 0.0245 0.000 46 52 -0.17622 46 54 -0.10321 47 52 -0.28246 47 53 -0.12366 48 52 0.55642 48 53 0.13405 6 Singlet-A 8.2384 150.50 0.0724 0.000 46 52 0.56277 46 53 0.15234 47 52 -0.16657 48 54 -0.10670 51 53 -0.28929 7 Singlet-A 8.2804 149.73 0.0222 0.000 46 52 0.23272 47 52 -0.10081 51 53 0.62142 8 Singlet-A 8.5861 144.40 0.0234 0.000 45 52 -0.11329 49 53 0.13368 50 52 -0.31880 50 53 0.56744 50 54 -0.10647 50 56 0.14037 9 Singlet-A 8.5977 144.21 0.0208 0.000 45 52 -0.35188 49 52 0.29344 49 53 0.45223 50 53 -0.16338 51 54 0.13136 10 Singlet-A 8.6973 142.55 0.0084 0.000 49 53 -0.12235 51 54 0.67113 51 55 0.11417 11 Singlet-A 8.7461 141.76 0.0015 0.000 51 54 -0.10384 51 55 0.68871 12 Singlet-A 8.7705 141.36 0.0245 0.000 45 52 0.56617 49 52 0.14947 49 53 0.34187 13 Singlet-A 8.8078 140.77 0.0109 0.000 46 52 -0.11920 47 52 -0.20851 47 53 0.47296 48 52 -0.12856 48 53 0.40650 14 Singlet-A 8.8211 140.55 0.0020 0.000 47 52 0.18256 47 53 -0.39223 48 52 -0.16683 48 53 0.49224 15 Singlet-A 8.8907 139.45 0.0021 0.000 44 52 0.61805 46 53 0.25888 16 Singlet-A 8.9347 138.77 0.0105 0.000 44 52 -0.29481 45 52 -0.10153 46 52 -0.18128 46 53 0.48531 47 54 0.11028 48 53 -0.13906 50 54 -0.25322 17 Singlet-A 8.9713 138.20 0.0133 0.000 46 53 0.30226 50 53 0.15313 50 54 0.57434 50 55 0.12866 50 57 -0.10833 18 Singlet-A 9.1018 136.22 0.0172 0.000 46 52 0.10108 46 54 -0.10446 46 55 0.12944 48 54 0.53375 48 55 -0.22617 49 54 -0.11894 49 55 0.10677 50 55 0.14736 19 Singlet-A 9.1399 135.65 0.0128 0.000 46 53 -0.11884 46 54 -0.16717 47 54 0.33394 48 54 -0.24987 48 55 -0.14269 49 54 -0.12905 50 55 0.44082 20 Singlet-A 9.1479 135.53 0.0061 0.000 47 54 -0.24857 47 55 -0.10012 49 54 0.27925 49 55 -0.26620 50 54 -0.16104 50 55 0.44750 PT3401.800S Tue Apr 25 15:52:45 2023 -24.64336 -24.63389 -24.63208 -19.16861 -19.14111 -19.14004 -19.13584 -19.13375 -19.12742 -19.11344 -6.84824 -1.19082 -1.14965 -1.14283 -1.07313 -1.03376 -1.02848 -1.02557 -1.01713 -1.00837 -0.99836 -0.57405 -0.56942 -0.56832 -0.55111 -0.54144 -0.54057 -0.53991 -0.53370 -0.52133 -0.49277 -0.49015 -0.44255 -0.43054 -0.42347 -0.41502 -0.41205 -0.40802 -0.40262 -0.40104 -0.38910 -0.38345 -0.38112 -0.36412 -0.35700 -0.33911 -0.33504 -0.33422 -0.33257 -0.32575 -0.31897 -0.00607 0.01153 0.02805 0.02891 0.05867 0.06687 0.07555 0.09019 0.10182 0.10828 0.12161 0.12727 0.13239 0.13536 0.14113 0.15214 0.15492 0.15867 0.16459 0.16664 0.17146 0.17394 0.18906 0.19285 0.20299 0.20953 0.21821 0.22359 0.22686 0.23272 0.24669 0.25072 0.25649 0.25954 0.26466 0.26799 0.27142 0.27222 0.28060 0.28962 0.29224 0.29661 0.30443 0.30817 0.31101 0.31625 0.32153 0.33358 0.33716 0.35972 0.36703 0.37157 0.38641 0.38888 0.40544 0.41349 0.42365 0.44499 0.46531 0.48882 0.49355 0.50134 0.51386 0.52357 0.53216 0.53372 0.54686 0.55970 0.57162 0.57869 0.59323 0.59808 0.61030 0.61161 0.62093 0.65223 0.67325 0.68659 0.71383 0.77853 0.91228 0.94096 0.95365 0.96635 0.97929 0.98340 0.98922 0.99919 1.00989 1.01741 1.02891 1.03365 1.03910 1.05253 1.05393 1.08328 1.09242 1.09416 1.09990 1.11352 1.12522 1.13705 1.18042 1.19653 1.23619 1.24416 1.26269 1.27401 1.28730 1.29187 1.30734 1.32675 1.33221 1.33606 1.35311 1.35666 1.36033 1.36993 1.37522 1.38850 1.39724 1.41102 1.42138 1.42792 1.43924 1.45330 1.46299 1.48356 1.49297 1.50470 1.52882 1.55398 1.56481 1.58145 1.58453 1.60178 1.61683 1.63945 1.65383 1.65900 1.66710 1.67854 1.69649 1.71460 1.76704 1.80188 1.81860 1.86289 1.89246 1.96989 1.98100 2.01229 2.01813 2.02399 2.03329 2.04917 2.07448 2.09063 2.14065 2.22296 2.23578 2.25763 2.27359 2.30440 2.31065 2.34999 2.37237 2.41116 2.43752 2.46582 2.56866 2.57944 2.59300 2.60041 2.62601 2.65082 2.69712 2.71276 2.74412 2.78986 2.79468 2.83376 2.85329 2.88099 3.08431 3.09252 3.10034 3.10610 3.11174 3.11831 3.14030 3.14335 3.15586 3.17943 3.18366 3.21434 3.25242 3.27496 3.28687 3.29918 3.30432 3.30907 3.31546 3.33653 3.51649 3.54207 3.67825 3.68301 3.70400 3.70662 3.73543 3.79007 3.81040 3.81311 3.83212 3.83987 3.84443 3.84630 3.87278 3.87494 3.88670 3.89735 3.90640 3.92584 3.93216 3.93634 3.95921 3.96877 4.09984 4.21957 4.24362 4.37509 4.65333 4.65870 4.97190 4.98478 4.99163 5.00738 5.03413 5.05055 5.13450 5.30633 5.37158 5.38662 5.39240 5.40877 5.46193 5.59208 5.61447 5.63498 5.64859 5.66355 5.67340 5.73414 5.80653 6.30829 6.32437 6.35741 6.39541 6.41520 6.45927 6.48591 6.57142 6.65014 14.55540 49.86704 49.87296 49.88367 49.91127 49.92273 49.94049 49.97174 66.83574 66.84660 66.86090 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 -0.721020 0.495853 0.513557 0.316773 -0.747951 0.324733 -0.949085 0.538991 0.418213 0.492575 -0.701818 0.400509 -0.638435 0.321581 0.320500 -0.738814 0.320570 0.449738 -0.663082 0.310739 0.349926 0.931263 -0.452747 -0.447218 -0.445350 -0.00000 2.4924 -0.5009 1.9507 3.2044 -60.6391 -72.0440 -60.0605 -21.7996 -20.8030 -4.8319 3.6088 -7.7961 4.1874 -21.7996 -20.8030 -4.8319 -102.4219 -50.1077 -0.0868 33.9596 -20.8110 -3.3145 13.5956 8.2197 9.6489 -13.0149 -1874.8122 -813.3020 -442.7044 -203.7184 -257.7888 -89.7026 -24.9154 -112.4100 -39.1639 -559.3577 -377.9789 -203.8020 44.7470 -17.5567 -38.5259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0718262 RMSD=7.248e-09 PG=C01 [X(B1F3H14O7)] 0 0.5868793518 1.6785329204 0.8719206812 0 1.2822886339 0.9573676027 1.0484821653 0 0.8586794317 2.166696281 0.0158604328 0 2.0158571689 -0.8168896111 1.8889261369 0 2.8782497447 1.065635302 -2.5447648838 0 2.6937690823 1.0088528756 -3.4905570704 0 -1.5988983324 0.5243239387 0.4412269005 0 -0.3257472997 1.1976320262 0.700704842 0 2.5723291831 0.2114671687 -2.1700806123 0 -2.1896388631 0.588556818 1.2247194848 0 2.3458906691 -0.1908385796 1.2310068539 0 2.2774085245 -0.660875856 0.3687617819 0 -3.2967338737 0.7154282709 2.5986747723 0 -2.854153403 0.4259006118 3.4072562279 0 -3.9923381986 0.0603501848 2.4540830947 0 1.3264040963 2.8947149349 -1.2723279057 0 0.5603099398 3.0972947418 -1.8246394719 0 1.8690179099 2.2507587421 -1.7931327446 0 1.9417949946 -1.2076039996 -1.282956728 0 0.9674950515 -1.1882585625 -1.3275937514 0 2.2058670665 -2.0977188197 -1.5482498085 0 -1.5042981742 -0.8284048462 -0.0564275026 0 -2.781834223 -1.3902835716 -0.297532935 0 -0.779120938 -0.7951128858 -1.2948560725 0 -0.7990496305 -1.6849481251 0.8328434263 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:.5869,1.6785,.8719;1.2823,.9574,1.0485;.8587,2.1667,.0159;2.0159,-.8169,1.8889;2.8782,1.0656,-2.5448;2.6938,1.0089,-3.4906;-1.5989,.5243,.4412;-.3257,1.1976,.7007;2.5723,.2115,-2.1701;-2.1896,.5886,1.2247;2.3459,-.1908,1.231;2.2774,-.6609,.3688;-3.2967,.7154,2.5987;-2.8542,.4259,3.4073;-3.9923,.0604,2.4541;1.3264,2.8947,-1.2723;.5603,3.0973,-1.8246;1.869,2.2508,-1.7931;1.9418,-1.2076,-1.283;.9675,-1.1883,-1.3276;2.2059,-2.0977,-1.5482;-1.5043,-.8284,-.0564;-2.7818,-1.3903,-.2975;-.7791,-.7951,-1.2949;-.7991,-1.6849,.8328; 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/ CONF137 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 51 782.8202458337 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) -0.0237497511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.017275 0.000000 1.022261 1.645670 0.000000 3.050149 2.095819 3.707994 0.000000 4.159298 3.933222 3.442064 4.893387 0.000000 4.890672 4.753715 4.123484 5.721166 0.965288 0.000000 2.509048 2.976159 2.986304 4.118391 5.408699 5.841292 0.000000 1.045690 1.662665 1.676593 3.309574 4.562466 5.169119 1.463416 0.000000 3.917661 3.546790 3.396742 4.224064 0.981621 1.547330 4.931120 4.196758 0.000000 3.003593 3.495906 3.639246 4.483598 6.334044 6.801335 0.983342 2.029694 5.860307 0.000000 2.591836 1.575735 3.040781 0.966292 4.014796 4.883999 4.086144 3.057241 3.432276 4.602013 0.000000 2.929828 2.017671 3.183158 1.550371 3.439548 4.225600 4.054097 3.215689 2.700682 4.716806 0.984424 0.000000 4.357947 4.840359 5.103388 5.574528 8.044131 8.546986 2.752044 3.558310 7.578978 1.769042 5.876312 6.159366 0.000000 4.453956 4.791286 5.321378 5.250415 8.288321 8.871252 3.222217 3.783362 7.784560 2.287248 5.670704 6.061886 0.966182 0.000000 5.107934 5.531911 5.823572 6.098144 8.555937 8.996801 3.161553 4.220383 8.031226 2.245008 6.460043 6.646688 0.966385 1.528931 0.000000 2.573674 3.023478 1.551840 4.923909 2.715300 3.216629 4.136716 3.082621 3.091619 4.890416 4.102033 4.029865 6.411502 6.743190 7.085816 0.000000 3.047134 3.654500 2.083861 5.588383 3.165291 3.418848 4.051729 3.281948 3.534905 4.811920 4.830848 4.677957 6.333702 6.794677 6.946733 0.965912 0.000000 3.012280 3.176773 2.073718 4.794746 1.728588 2.259158 4.472067 3.485010 2.189851 5.323818 3.915894 3.649409 6.951993 7.258271 7.562554 0.990125 1.558952 0.000000 3.848257 3.249255 3.774383 3.196715 2.763462 3.217397 4.302196 3.855103 1.788386 5.155907 2.741736 1.771926 6.797595 6.904169 7.126508 4.148233 4.553468 3.496548 0.000000 3.633349 3.216915 3.615582 3.403377 3.195704 3.533515 3.556408 3.388059 2.290089 4.431577 3.072663 2.207176 6.101086 6.295182 6.360821 4.099090 4.333454 3.585570 0.975514 0.000000 4.768482 4.114556 4.737783 3.672983 3.384073 3.696132 5.030841 4.725061 2.419361 5.850291 3.373435 2.396783 7.442405 7.518610 7.687241 5.076808 5.456410 4.368374 0.965618 1.552215 0.000000 3.394052 3.489251 3.815694 4.021943 5.383859 5.726476 1.444467 2.463140 4.708264 2.029485 4.109493 3.809220 3.556095 3.923327 3.644570 4.832485 4.774966 4.886374 3.677462 2.802699 4.195476 0.000000 4.704624 4.882655 5.099378 5.303511 6.566440 6.777425 2.368718 3.704882 5.893989 2.565883 5.483490 5.154796 3.617618 4.126647 3.337821 6.015734 5.800029 6.092982 4.828779 3.893496 5.190561 1.416311 0.000000 3.560871 3.579362 3.629419 4.236608 4.289641 4.487356 2.329578 2.856369 3.607137 3.201931 4.063352 3.482530 4.876443 5.282660 5.011100 4.248361 4.150371 4.066725 2.752031 1.790615 3.266672 1.435512 2.315112 0.000000 3.638039 3.370505 4.272083 3.129303 5.700568 6.176418 2.382017 2.924166 4.896952 2.693720 3.504504 3.275468 3.888238 3.912382 3.983915 5.470157 5.637368 5.431770 3.495239 2.834585 3.856100 1.421916 2.301307 2.306363 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:.425,1.8009,.5647;.779,1.2002,1.3054;1.17,1.9104,-.1267;.6232,-.108,2.9353;3.8789,-.1293,-.7177;4.1615,-.5515,-1.5385;-1.4783,.5927,-.5366;-.3736,1.3008,.1113;3.2566,-.7642,-.3015;-2.3423,.9658,-.2515;1.3526,.2055,2.3845;1.6057,-.565,1.8266;-3.915,1.634,.2065;-3.9861,1.6812,1.1689;-4.5786,.9819,-.0549;2.3397,2.0685,-1.1342;1.9942,2.0453,-2.0359;2.9132,1.2661,-1.0467;1.9921,-1.7137,.5339;1.1874,-1.7035,-.0175;2.1536,-2.639,.7576;-1.4491,-.8477,-.4314;-2.5425,-1.446,-1.1039;-.2323,-1.3114,-1.0357;-1.4562,-1.2927,.9191; 0.8782214 0.4193582 0.3766013 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= 5.48D-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 -860.077273698490 -860.111734637124 -0.034460938634 -860.111891361091 -0.000156723967 -860.112049417417 -0.000158056326 -860.112057634324 -0.000008216907 -860.112058510334 -0.000000876010 -860.112058537812 -0.000000027477 -860.112058547890 -0.000000010078 -860.112058547914 -0.000000000025 -860.112058547932 -0.000000000018 -860.112058548 10 8.571530589156e+02 -3.606686633149e+03 1.106612633623e+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. PT1430.200S Tue Apr 25 15:55:45 2023 -24.64149 -24.63208 -24.63009 -19.16798 -19.14067 -19.13967 -19.13560 -19.13351 -19.12728 -19.11162 -6.83807 -1.18709 -1.14672 -1.13978 -1.07204 -1.03275 -1.02725 -1.02456 -1.01602 -1.00732 -0.99586 -0.57156 -0.56780 -0.56686 -0.54978 -0.54028 -0.53933 -0.53868 -0.53267 -0.51826 -0.48980 -0.48721 -0.44162 -0.43024 -0.42311 -0.41435 -0.41088 -0.40796 -0.40242 -0.40071 -0.38891 -0.38259 -0.38033 -0.36328 -0.35605 -0.33923 -0.33512 -0.33441 -0.33255 -0.32606 -0.31841 -0.00648 0.01095 0.02716 0.02839 0.05648 0.06462 0.07380 0.08787 0.09915 0.10548 0.11984 0.12517 0.13102 0.13224 0.13853 0.15052 0.15226 0.15660 0.16268 0.16433 0.16907 0.17139 0.18584 0.18997 0.19888 0.20709 0.21414 0.21616 0.22242 0.22592 0.23923 0.24366 0.24899 0.25005 0.25340 0.25895 0.26558 0.26668 0.27201 0.27975 0.28486 0.28979 0.29262 0.29851 0.29983 0.30428 0.30748 0.31856 0.33222 0.35268 0.35509 0.36008 0.37536 0.38310 0.39340 0.40036 0.41296 0.41897 0.44372 0.44551 0.45384 0.45703 0.47593 0.48501 0.49492 0.49917 0.50236 0.51258 0.52124 0.53897 0.54099 0.54701 0.55205 0.55286 0.57160 0.58038 0.59198 0.59938 0.60693 0.61923 0.62403 0.62989 0.63956 0.65210 0.65722 0.67526 0.68322 0.69477 0.70358 0.70830 0.72490 0.73605 0.75014 0.75836 0.77416 0.80335 0.80978 0.81963 0.82305 0.83909 0.84148 0.86303 0.86803 0.87462 0.88014 0.89452 0.90391 0.91149 0.92076 0.92419 0.92889 0.93767 0.94994 0.96570 0.96842 0.97492 0.98233 0.98908 1.00011 1.01197 1.02518 1.03448 1.03910 1.04376 1.05246 1.05718 1.06469 1.07605 1.09191 1.09747 1.10490 1.12105 1.12271 1.13015 1.13267 1.14643 1.15750 1.17518 1.17978 1.18583 1.18782 1.20498 1.21218 1.22993 1.23386 1.24386 1.25473 1.26105 1.27574 1.28477 1.29283 1.29952 1.30476 1.31434 1.32068 1.33749 1.34196 1.34837 1.35160 1.36936 1.37257 1.39086 1.40230 1.40517 1.41666 1.42533 1.43954 1.44851 1.45330 1.45956 1.46850 1.48096 1.49429 1.50091 1.52353 1.53273 1.54070 1.55669 1.55742 1.57060 1.58473 1.59008 1.60561 1.62112 1.63323 1.63370 1.65302 1.66683 1.68111 1.69058 1.70290 1.71787 1.73679 1.74523 1.76285 1.77379 1.78354 1.79681 1.82444 1.83812 1.86121 1.86412 1.90281 1.92600 1.94496 1.97119 1.98697 2.04514 2.07199 2.08058 2.12765 2.18059 2.20049 2.22383 2.24662 2.25538 2.26833 2.28852 2.31284 2.34543 2.37061 2.41727 2.50136 2.56686 2.61151 2.66742 2.69525 2.69883 2.71788 2.73633 2.73926 2.76495 2.77077 2.77842 2.79679 2.81245 2.84833 2.86215 2.93324 2.95760 2.97994 3.00712 3.03996 3.10062 3.10569 3.12770 3.14102 3.16182 3.19401 3.20416 3.22029 3.24965 3.26820 3.27228 3.28868 3.30903 3.31941 3.33299 3.34851 3.35469 3.36526 3.37427 3.40835 3.41697 3.43237 3.44550 3.45300 3.45852 3.47147 3.47748 3.48598 3.50079 3.53152 3.54843 3.56729 3.59014 3.60932 3.65891 3.66507 3.68775 3.75936 3.76777 3.78325 3.81733 3.87099 3.89930 3.96985 4.00887 4.01323 4.02540 4.03044 4.03850 4.04160 4.07695 4.12589 4.15642 4.17930 4.19957 4.21368 4.22144 4.23455 4.25397 4.28969 4.31719 4.33064 4.34904 4.36186 4.38700 4.45402 4.56994 4.62235 4.63168 4.64284 4.64721 4.64838 4.65670 4.66883 4.67188 4.68752 4.69829 4.72328 4.73987 4.76674 4.77146 4.78048 4.80771 4.81322 4.82369 4.84973 4.86451 4.88942 4.89474 4.90379 4.93369 4.94550 4.96287 4.96927 5.00127 5.03460 5.03845 5.04451 5.06623 5.08553 5.09011 5.11526 5.13201 5.13554 5.14404 5.16893 5.17351 5.19658 5.22055 5.22950 5.26916 5.27404 5.28278 5.29467 5.29890 5.31332 5.33977 5.35144 5.37144 5.37797 5.38983 5.40145 5.40642 5.41924 5.43346 5.43787 5.45131 5.47351 5.47910 5.49423 5.52421 5.53890 5.55468 5.58084 5.58652 5.58921 5.59371 5.61155 5.62711 5.64278 5.66502 5.67881 5.69270 5.72096 5.72542 5.75419 5.77437 5.78465 5.80251 5.81290 5.87390 5.89164 5.93852 5.94469 5.96648 6.10675 6.37239 6.45113 6.48213 6.48942 6.52138 6.55240 6.65645 6.65914 6.66061 6.66518 6.69889 6.70619 6.72131 6.73903 6.74588 6.78688 6.82596 6.86747 6.88346 6.92677 6.93984 6.94926 6.96395 6.97424 6.98353 6.99676 6.99955 7.01049 7.03259 7.04089 7.05789 7.10442 7.12805 7.15076 7.16759 7.22109 7.33202 7.36975 7.38218 7.41421 7.43973 7.65189 8.04744 8.07389 14.37876 14.38508 14.39129 14.39320 14.39705 14.40207 14.40708 14.41254 14.41687 14.42157 14.42439 14.43034 14.44211 14.44421 14.44993 14.46189 14.47683 14.49390 14.50433 14.52181 14.56732 14.65089 14.66446 14.66900 14.67300 14.68425 14.68937 14.84405 14.88837 14.97506 15.04234 15.05616 15.06543 15.06671 15.06979 16.00496 19.33548 19.34791 19.36624 19.37071 19.37565 19.38964 19.41332 19.44064 19.45911 19.47107 19.48579 19.54606 19.57375 19.62857 19.63093 49.97896 50.00484 50.01198 50.02789 50.04948 50.06819 50.18564 66.99037 67.06262 67.07403 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 -0.962907 0.604660 0.618572 0.283994 -0.802245 0.299342 -1.277263 0.769863 0.483561 0.522117 -0.765295 0.465212 -0.592530 0.290094 0.293938 -0.805170 0.292424 0.517943 -0.662626 0.340734 0.307115 1.258601 -0.539114 -0.438642 -0.502380 -0.00000 2.7151 -0.1307 2.0002 3.3748 -59.9680 -71.1289 -59.7435 -21.2477 -19.9125 -4.6734 3.6455 -7.5154 3.8700 -21.2477 -19.9125 -4.6734 -95.9412 -46.7938 0.5984 33.7328 -18.3175 -3.0456 13.6740 8.5811 9.5544 -12.4952 -1866.6245 -804.4504 -440.7988 -196.1849 -247.2461 -87.4397 -25.0793 -108.8586 -36.7836 -552.7249 -377.5686 -202.9722 42.5393 -16.5879 -37.4501 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1120585 RMSD=2.362e-09 Dipole=1.3225235,-0.0787184,0.0875375 Quadrupole=-10.1373737,-6.296323,16.4336966,-11.4671903,-12.1612681,-4.3112199 PG=C01 [X(B1F3H14O7)] 0 0.5868793518 1.6785329204 0.8719206812 0 1.2822886339 0.9573676027 1.0484821653 0 0.8586794317 2.166696281 0.0158604328 0 2.0158571689 -0.8168896111 1.8889261369 0 2.8782497447 1.065635302 -2.5447648838 0 2.6937690823 1.0088528756 -3.4905570704 0 -1.5988983324 0.5243239387 0.4412269005 0 -0.3257472997 1.1976320262 0.700704842 0 2.5723291831 0.2114671687 -2.1700806123 0 -2.1896388631 0.588556818 1.2247194848 0 2.3458906691 -0.1908385796 1.2310068539 0 2.2774085245 -0.660875856 0.3687617819 0 -3.2967338737 0.7154282709 2.5986747723 0 -2.854153403 0.4259006118 3.4072562279 0 -3.9923381986 0.0603501848 2.4540830947 0 1.3264040963 2.8947149349 -1.2723279057 0 0.5603099398 3.0972947418 -1.8246394719 0 1.8690179099 2.2507587421 -1.7931327446 0 1.9417949946 -1.2076039996 -1.282956728 0 0.9674950515 -1.1882585625 -1.3275937514 0 2.2058670665 -2.0977188197 -1.5482498085 0 -1.5042981742 -0.8284048462 -0.0564275026 0 -2.781834223 -1.3902835716 -0.297532935 0 -0.779120938 -0.7951128858 -1.2948560725 0 -0.7990496305 -1.6849481251 0.8328434263