Gaussian 16 GINC-CIBELES2-330 LAMSABHI Optimization 8h2O-BF3/ CONF12 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.239,-1.7561,-.1321;-1.3263,-2.619,-.0729;.9553,-2.4691,-.1841;-.3535,-.9418,-1.2649;-.2265,-.9397,1.1198;.6582,-.4398,1.3021;-1.0479,-.2709,1.2636;1.3683,2.2884,-.5335;-3.2989,.0468,-1.3208;-2.1338,.5744,1.4651;-1.8687,1.511,1.2745;1.9375,.2989,1.5426;1.7216,1.2084,1.24;-2.7846,.33,.7682;2.5429,-.0338,.8523;1.219,2.6668,.3684;1.828,3.4086,.4465;-3.7947,-.2337,-.544;-3.65,-1.1855,-.5101;3.4016,-.4542,-.746;4.3631,-.4214,-.7912;3.1659,-1.3523,-1.002;1.6741,1.4037,-1.9661;.881,.8646,-2.0561;2.3423,.777,-1.6316;-1.3982,3.0979,.9721;-1.3906,3.5347,1.8296;-.451,3.0043,.7329; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084089/Gau-1187.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084089/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF12 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF12 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 16 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 16 18 20 17 28 19 21 22 25 24 25 27 28 1.3894 1.3919 1.3998 1.4945 1.0324 1.069 1.4967 1.3907 0.9893 1.7113 0.9633 0.9919 0.9843 1.6827 0.9825 0.9766 1.7718 1.7493 1.8625 0.9629 1.7424 0.9634 0.9631 0.9631 1.8499 0.9632 0.9753 0.9624 0.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 13 13 17 9 9 14 15 15 15 21 21 22 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 28 17 28 28 14 19 19 21 22 25 22 25 25 24 25 25 27 28 28 110.7865 109.3713 108.0641 109.7541 107.695 111.1511 114.8085 116.616 109.3753 109.7156 105.2348 105.9651 102.6898 104.3746 103.5225 95.2059 105.8553 114.1691 114.5041 109.1716 116.1059 102.3508 103.8165 101.8425 119.5214 109.0122 89.8055 105.2846 121.7703 110.6889 102.733 99.6445 103.6819 105.6705 102.9247 104.6471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 10 12 10 12 20 16 5 5 16 10 12 10 12 20 16 6 7 8 11 13 14 15 25 28 6 7 8 11 13 14 15 25 28 12 10 23 26 16 18 20 23 26 12 10 23 26 16 18 20 23 26 22 8 1 4 4 1 1 1 1 22 8 1 4 4 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.3807 172.7844 180.167 167.9621 173.1529 173.3819 171.7955 174.6982 178.9329 179.9864 185.5191 181.0716 183.8776 180.2122 167.3604 173.8411 177.1552 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 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 6 15 15 15 6 6 6 13 13 13 13 13 17 17 28 28 8 8 13 13 17 17 15 15 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 28 8 17 28 21 22 25 21 22 25 24 25 24 25 24 25 11 27 11 27 11 27 8 24 8 24 8 24 165.0428 -65.1326 45.3148 175.1394 -74.9391 54.8855 -103.9171 9.8866 29.0065 142.8102 100.1808 -7.4208 -32.6496 -140.2512 -66.8751 39.5341 48.0052 154.4144 -109.9621 -0.6141 136.7355 -113.9164 -77.8216 173.5464 38.3348 28.1145 -80.5175 144.2709 -158.026 -33.3218 76.8963 97.7638 -137.532 -27.3139 79.4264 -26.1547 -164.7284 89.6905 -31.73 -137.3111 75.8798 -175.011 -28.1002 81.009 -158.9714 -49.8621 23.4426 -80.4806 -100.5474 155.5294 132.4661 28.5428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 932.0358336522 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.76D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 44 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00174 0.00239 0.00326 0.00343 0.00483 0.00598 0.00650 0.00713 0.01056 0.01127 0.01336 0.01613 0.01734 0.01827 0.02276 0.02504 0.02880 0.02930 0.03100 0.03526 0.03698 0.03939 0.04296 0.04553 0.04671 0.04990 0.05348 0.05506 0.05773 0.06042 0.06123 0.06288 0.06610 0.06784 0.06987 0.07136 0.07516 0.07769 0.07867 0.08562 0.08751 0.09021 0.09487 0.09918 0.10105 0.11009 0.11677 0.11921 0.12126 0.13521 0.13623 0.14594 0.21584 0.24993 0.25608 0.28374 0.30076 0.36745 0.38125 0.42223 0.44435 0.46792 0.47316 0.48126 0.48998 0.50255 0.50760 0.51443 0.52785 0.54639 0.54813 0.54870 0.54973 0.54998 0.56049 0.56875 0.71158 -3.33043988e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D45 D46 D47 D48 D49 D50 D51 D52 2.65996 2.65480 2.67000 2.80993 1.94964 1.97576 2.87175 2.78306 1.86818 3.31363 1.82479 1.86696 1.85685 3.29278 1.85521 1.85169 3.43260 3.42581 3.44453 1.82435 3.35753 1.83461 1.82419 1.83352 3.53698 1.83408 1.84685 1.82371 1.85817 1.92786 1.90095 1.88639 1.91807 1.89460 1.93588 2.02232 1.99177 1.89188 1.85441 1.78744 1.85529 1.81578 1.78796 1.82181 1.60792 1.85348 1.90343 2.08680 1.90488 2.04671 1.94209 1.83065 1.66611 2.24731 1.73863 1.50574 1.85714 2.23379 1.79057 1.73968 1.77733 1.79773 1.94509 1.86854 1.83889 3.15934 3.14488 2.94571 3.09192 2.89505 2.91218 2.85703 2.86959 3.02921 3.14454 3.11384 3.20555 3.20264 3.21456 3.02238 3.04711 3.07175 3.14167 2.96318 -1.10393 0.87176 3.08783 -1.23724 0.97883 -1.48126 0.45751 0.79824 2.73702 1.55288 -0.34285 -0.71336 -2.60908 -1.88736 -0.02644 0.01465 1.87557 -2.38589 -0.39220 2.01168 -2.27781 -1.33429 3.06486 0.57363 0.48094 -1.40310 2.38886 -2.42856 -0.34444 1.43693 2.02293 -2.17613 -0.39476 1.34093 -0.48248 -2.84229 1.61749 -0.55658 -2.37999 1.50631 -2.70451 -0.20659 1.86578 -2.66174 -0.58937 0.32118 -1.43105 -2.10238 2.42858 2.04443 0.29220 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 0.00001 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 0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00006 0.00003 -0.00021 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00018 0.00000 -0.00000 -0.00004 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00008 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00002 -0.00000 -0.00002 -0.00007 -0.00011 0.00016 -0.00031 -0.00001 -0.00005 0.00009 -0.00005 0.00002 0.00001 -0.00009 0.00000 0.00006 0.00001 -0.00001 0.00067 0.00018 -0.00001 0.00001 -0.00001 0.00004 -0.00013 -0.00002 -0.00006 -0.00003 0.00003 0.00000 -0.00001 0.00005 0.00003 0.00005 0.00004 0.00009 0.00000 -0.00003 -0.00011 0.00002 0.00009 0.00001 0.00008 0.00001 0.00008 -0.00005 -0.00001 0.00001 0.00005 0.00002 0.00001 -0.00004 -0.00005 0.00008 -0.00000 0.00011 0.00002 -0.00038 0.00004 -0.00039 0.00003 0.00004 0.00005 0.00001 0.00007 0.00009 0.00005 -0.00004 -0.00002 -0.00001 -0.00007 -0.00005 -0.00004 -0.00000 -0.00001 -0.00007 -0.00008 0.00011 0.00010 -0.00004 0.00081 -0.00002 0.00083 0.00008 0.00093 -0.00000 -0.00007 -0.00009 -0.00015 -0.00005 -0.00011 0.00000 -0.00008 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00012 0.00001 -0.00001 -0.00002 -0.00020 0.00011 -0.00000 0.00011 0.00000 0.00000 -0.00000 0.00021 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00003 0.00012 -0.00006 0.00004 0.00003 0.00004 -0.00001 0.00014 -0.00001 -0.00003 -0.00002 -0.00008 0.00002 0.00004 0.00000 0.00005 0.00009 -0.00004 0.00014 -0.00004 0.00006 -0.00028 0.00012 -0.00024 0.00001 0.00004 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00016 -0.00006 0.00014 -0.00008 -0.00007 0.00000 0.00000 -0.00007 -0.00001 0.00012 0.00003 -0.00007 -0.00016 0.00007 0.00015 -0.00008 -0.00011 -0.00012 -0.00014 -0.00013 -0.00016 -0.00000 0.00005 -0.00002 0.00003 -0.00010 -0.00011 -0.00008 -0.00009 -0.00008 -0.00003 0.00007 0.00013 0.00000 0.00003 0.00005 0.00008 0.00016 0.00010 0.00017 0.00020 0.00013 0.00020 0.00021 0.00017 -0.00011 0.00019 0.00015 -0.00013 -0.00018 -0.00018 -0.00014 -0.00013 -0.00015 -0.00015 -0.00001 0.00010 -0.00012 -0.00002 -0.00007 0.00004 0.00012 0.00003 -0.00027 -0.00036 0.00013 0.00003 0.00002 -0.00007 0.00003 0.00000 -0.00003 0.00004 0.00003 -0.00019 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00006 0.00001 -0.00001 -0.00006 -0.00019 0.00011 -0.00000 0.00011 0.00000 -0.00000 0.00000 0.00013 -0.00000 -0.00001 -0.00000 -0.00000 0.00004 -0.00005 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00015 -0.00004 0.00006 0.00006 0.00007 -0.00002 0.00017 -0.00001 -0.00005 -0.00009 -0.00019 0.00018 -0.00027 -0.00000 0.00000 0.00018 -0.00009 0.00016 -0.00003 -0.00003 -0.00028 0.00018 -0.00023 0.00000 0.00071 0.00019 0.00001 0.00002 -0.00001 0.00006 -0.00028 -0.00008 0.00008 -0.00011 -0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00017 0.00008 0.00003 -0.00016 0.00004 0.00005 -0.00006 -0.00002 -0.00010 -0.00007 -0.00012 -0.00009 -0.00005 0.00004 -0.00001 0.00008 -0.00008 -0.00010 -0.00012 -0.00014 -0.00000 -0.00003 0.00018 0.00015 -0.00038 0.00007 -0.00035 0.00011 0.00020 0.00015 0.00018 0.00028 0.00022 0.00025 0.00017 0.00015 -0.00011 0.00012 0.00010 -0.00017 -0.00018 -0.00019 -0.00021 -0.00021 -0.00004 -0.00004 -0.00004 0.00091 -0.00014 0.00081 0.00001 0.00096 0.00012 -0.00004 -0.00036 -0.00052 0.00008 -0.00008 2.65999 2.65473 2.67003 2.80993 1.94962 1.97580 2.87179 2.78287 1.86819 3.31361 1.82479 1.86695 1.85687 3.29271 1.85522 1.85167 3.43254 3.42562 3.44464 1.82435 3.35764 1.83461 1.82419 1.83352 3.53712 1.83407 1.84685 1.82371 1.85816 1.92790 1.90091 1.88638 1.91807 1.89461 1.93589 2.02234 1.99179 1.89187 1.85456 1.78740 1.85536 1.81584 1.78803 1.82179 1.60808 1.85347 1.90338 2.08671 1.90469 2.04689 1.94182 1.83065 1.66612 2.24749 1.73854 1.50590 1.85710 2.23376 1.79029 1.73985 1.77710 1.79773 1.94580 1.86873 1.83889 3.15936 3.14487 2.94577 3.09164 2.89497 2.91226 2.85693 2.86955 3.02922 3.14453 3.11382 3.20557 3.20281 3.21464 3.02241 3.04695 3.07179 3.14171 2.96312 -1.10396 0.87166 3.08776 -1.23736 0.97875 -1.48132 0.45756 0.79823 2.73710 1.55281 -0.34295 -0.71348 -2.60923 -1.88736 -0.02647 0.01483 1.87572 -2.38628 -0.39213 2.01133 -2.27771 -1.33409 3.06500 0.57381 0.48121 -1.40288 2.38911 -2.42839 -0.34430 1.43681 2.02305 -2.17604 -0.39493 1.34075 -0.48267 -2.84249 1.61728 -0.55662 -2.38004 1.50627 -2.70360 -0.20673 1.86659 -2.66172 -0.58841 0.32129 -1.43108 -2.10274 2.42807 2.04450 0.29213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.000830 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.654761e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 16 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 16 18 20 17 28 19 21 22 25 24 25 27 28 1.4076 1.4049 1.4129 1.487 1.0317 1.0455 1.5197 1.4727 0.9886 1.7535 0.9656 0.988 0.9826 1.7425 0.9817 0.9799 1.8165 1.8129 1.8228 0.9654 1.7767 0.9708 0.9653 0.9703 1.8717 0.9706 0.9773 0.9651 0.9833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 13 13 17 9 9 14 15 15 15 21 21 22 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 28 17 28 28 14 19 19 21 22 25 22 25 25 24 25 25 27 28 28 110.4584 108.9166 108.0824 109.8973 108.5524 110.9175 115.8704 114.1198 108.3965 106.25 102.4129 106.3006 104.0367 102.4425 104.3823 92.127 106.1966 109.0587 119.5647 109.1414 117.2681 111.2737 104.8884 95.4612 128.7615 99.616 86.2725 106.4061 127.9868 102.5921 99.6761 101.8334 103.0021 111.4455 107.0594 105.3604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 10 12 10 12 20 16 5 5 16 10 12 10 12 20 6 7 8 11 13 14 15 25 28 6 7 8 11 13 14 15 25 12 10 23 26 16 18 20 23 26 12 10 23 26 16 18 20 23 22 8 1 4 4 1 1 1 1 22 8 1 4 4 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1882 168.7768 177.1542 165.8743 166.8559 163.696 164.4156 173.561 180.1686 178.4098 183.6646 183.4979 184.1809 173.1697 174.5863 175.9984 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 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 6 15 15 15 6 6 6 13 13 13 13 13 17 17 28 28 8 8 13 13 17 17 15 15 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 28 8 17 28 21 22 25 21 22 25 24 25 24 25 24 25 11 27 11 27 11 27 8 24 8 24 8 169.7778 -63.2507 49.9483 176.9197 -70.8885 56.0829 -84.8701 26.2136 45.7359 156.8196 88.9736 -19.6437 -40.8722 -149.4895 -108.1378 -1.515 0.8394 107.4622 -136.7017 -22.4716 115.2609 -130.509 -76.4492 175.6033 32.8664 27.5558 -80.3916 136.8714 -139.1463 -19.7352 82.3299 115.9056 -124.6833 -22.6183 76.8296 -27.6442 -162.8511 92.6751 -31.8897 -136.3635 86.3054 -154.9568 -11.8366 106.9012 -152.5062 -33.7684 18.402 -81.9929 -120.4575 139.1477 117.137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0286491492 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.239,-1.756,-.1321;-1.3263,-2.619,-.0729;.9553,-2.4691,-.1841;-.3535,-.9418,-1.2649;-.2265,-.9397,1.1198;.6582,-.4398,1.3021;-1.0479,-.2709,1.2636;1.3683,2.2884,-.5335;-3.2989,.0468,-1.3208;-2.1338,.5744,1.4651;-1.8687,1.5109,1.2745;1.9375,.2989,1.5426;1.7217,1.2084,1.24;-2.7846,.33,.7683;2.5429,-.0338,.8523;1.219,2.6668,.3684;1.828,3.4086,.4465;-3.7947,-.2337,-.544;-3.65,-1.1855,-.5101;3.4016,-.4542,-.746;4.3631,-.4214,-.7911;3.1659,-1.3523,-1.002;1.6741,1.4037,-1.9661;.881,.8646,-2.0561;2.3423,.777,-1.6316;-1.3982,3.098,.9721;-1.3906,3.5347,1.8296;-.451,3.0043,.7329; 0.000000 1.389419 0.000000 1.391879 2.289203 0.000000 1.399790 2.275983 2.283365 0.000000 1.494547 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-1317.4145 -594.9778 18.9301 -4.7453 -37.2989 -145.9546 46.9789 -17.5996 -445.8189 -465.2469 -329.6062 -37.2358 -23.8553 18.8601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2446,-1.4313,-.4355;-1.3816,-2.256,-.5272;.9207,-2.1705,-.6988;-.3666,-.3775,-1.3687;-.1671,-.9046,.9529;.7079,-.4179,1.2016;-.9722,-.2953,1.2242;1.5547,2.3895,-.3973;-4.0764,-.2849,-.9425;-2.1249,.5528,1.5722;-1.9076,1.4608,1.2491;1.9849,.3082,1.5907;1.8126,1.2424,1.3427;-2.8273,.2091,.9771;2.6218,-.009,.9171;1.3446,2.7755,.4882;1.9,3.5599,.5788;-3.8314,-.7883,-.1557;-3.1033,-1.3623,-.4436;3.3474,-.6657,-.6207;4.2383,-1.0055,-.7716;2.7409,-1.4054,-.7831;1.8314,1.3955,-1.8151;1.0113,.8765,-1.8131;2.4956,.7583,-1.4866;-1.3946,3.0213,.668;-1.6065,3.72,1.299;-.4126,3.0027,.62; 0.000000 1.407591 0.000000 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4.925089 5.304117 8.096120 7.357618 0.965320 0.000000 3.005715 4.217062 1.976239 3.325045 3.423606 3.007877 4.364525 3.994659 6.910616 5.749597 5.826963 3.023786 3.520126 6.058796 2.203346 4.587545 5.216858 6.630969 5.854225 0.970258 1.549942 0.000000 3.768760 5.031409 3.846018 2.858992 4.116613 3.694749 4.467284 1.753499 6.203831 5.276009 4.834672 3.578453 3.161533 5.559401 3.172078 2.728869 3.227987 6.292075 5.817058 2.823770 3.556247 3.120410 0.000000 2.966606 4.146281 3.245649 1.915315 3.494527 3.294824 3.812165 2.142153 5.290680 4.626047 4.270635 3.585632 3.276398 4.792144 3.291155 3.002197 3.702869 5.382390 4.880342 3.042721 3.878219 3.042931 0.970551 0.000000 3.661633 5.003880 3.417427 3.081580 3.975744 3.435936 4.525977 2.175490 6.676530 5.545045 5.231255 3.151688 2.950483 5.891029 2.526285 3.048566 3.531177 6.647914 6.077261 1.871690 2.580531 2.288327 0.977313 1.524442 0.000000 4.729234 5.410913 5.846659 4.093428 4.123189 4.066109 3.389314 3.198750 4.551556 2.728480 1.742462 4.430894 3.729075 3.171222 5.037465 2.756032 3.339522 4.596724 4.834427 6.143409 7.072244 6.229213 4.383578 4.067385 4.989666 0.000000 5.603498 6.252812 6.713881 5.044122 4.855793 4.742168 4.065741 3.826341 5.211893 3.220962 2.279727 4.962176 4.222691 3.730989 5.650664 3.202891 3.583334 5.233677 5.577392 6.889236 7.796128 7.035958 5.188492 4.962188 5.775705 0.965064 0.000000 4.560991 5.468868 5.502653 3.922057 3.929164 3.646144 3.399254 2.298087 5.164602 3.136997 2.237929 3.735021 2.927928 3.709754 4.285600 1.776729 2.379175 5.163516 5.236873 5.397668 6.295500 5.598624 3.680838 3.531009 4.234729 0.983299 1.549503 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5234,-1.4926,.0299;1.7866,-2.113,.0625;-.4925,-2.4539,-.1021;.3413,-.7615,1.2252;.481,-.5938,-1.1539;-.4441,-.2022,-1.3888;1.1722,.1899,-1.1203;-1.9844,1.8229,.7749;3.9828,.0493,1.4119;2.1627,1.2769,-1.0404;1.7389,1.9991,-.5162;-1.7947,.3921,-1.7521;-1.8364,1.224,-1.2324;2.8568,.8882,-.4636;-2.4196,-.2104,-1.2976;-1.7683,2.485,.0732;-2.4565,3.1605,.1193;3.9215,-.2278,.4889;3.2968,-.9709,.4925;-3.1494,-1.4053,-.1305;-3.9657,-1.9132,-.217;-2.4274,-2.0521,-.0882;-2.1976,.4189,1.8035;-1.2948,.0632,1.7832;-2.6866,-.1887,1.2144;.8719,3.2101,.3882;1.0026,4.0903,.0147;-.0868,3.0205,.2788; 0.6236148 0.4928645 0.3470182 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 -3.23113031e+00 2.05697814e+00 6.27459503e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000714641 0.004494181 0.006749668 -0.009046280 -0.005888227 0.000627687 0.009127345 -0.004615504 -0.000933420 -0.000277074 0.007665087 -0.006713484 0.000806048 0.000476035 0.000966169 -0.003074760 -0.001809233 -0.001320253 0.003197250 -0.002853887 -0.001406928 0.000338261 0.000127374 -0.000679613 0.001279059 0.001747259 -0.003184349 -0.002809035 0.001385387 0.001873236 -0.000384457 -0.000180715 0.000287799 0.001930431 0.000588814 0.002136350 -0.000226934 0.001531648 -0.000007243 -0.000527469 -0.000065075 -0.000492678 0.001513383 -0.000606310 -0.001956684 -0.001231422 -0.000573816 0.000786736 0.001568190 0.002512342 0.000498461 -0.001672796 0.001253569 0.001541417 0.000057284 -0.004041114 0.000534969 -0.001706579 0.002684220 0.001458141 0.003033726 0.000512007 -0.000259383 -0.002094228 -0.003659063 -0.000477721 0.000727291 0.002540194 -0.001352205 -0.003969325 -0.002973057 -0.000376626 0.002508397 -0.002269257 0.001343933 -0.002157405 0.000126762 -0.001613331 -0.000623547 0.002126742 0.002864194 0.003000003 -0.000236363 -0.000894845 0.009127345 0.002734037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558980773069 -936.558981849270 -0.000001076201 -936.558981851496 -0.000000002226 -936.558981861891 -0.000000010395 -936.558981862185 -0.000000000294 -936.558981862177 0.000000000008 -936.558981862 6 9.335118388586e+02 -4.108064512397e+03 1.294120905148e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56123.700S Fri May 5 11:54:11 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.962399 -0.425120 -0.432331 -0.424226 -0.958165 0.578490 0.587884 0.429615 0.300498 -0.879031 0.476241 -0.763730 0.406689 0.431775 0.374262 -0.772822 0.338565 -0.579187 0.303342 -0.663312 0.352499 0.322087 -0.644846 0.300979 0.374732 -0.752390 0.319043 0.436058 -0.00000 -24.65685 -24.65606 -24.65442 -19.16157 -19.14197 -19.13356 -19.13236 -19.12888 -19.12590 -19.12520 -19.12411 -6.87455 -1.21293 -1.17015 -1.16719 -1.06218 -1.03389 -1.02617 -1.02451 -1.01674 -1.01314 -1.00499 -1.00219 -0.59751 -0.57905 -0.55622 -0.54680 -0.54437 -0.54246 -0.53440 -0.53318 -0.53007 -0.52375 -0.51109 -0.50490 -0.44131 -0.43857 -0.43435 -0.43149 -0.42331 -0.41111 -0.40904 -0.40451 -0.40213 -0.39787 -0.38555 -0.38227 -0.37760 -0.37109 -0.33847 -0.33524 -0.33162 -0.33113 -0.32661 -0.32351 -0.32300 -0.00404 0.01587 0.02435 0.03614 0.05606 0.06583 0.07648 0.08948 0.09806 0.10376 0.11523 0.12022 0.13026 0.13743 0.13995 0.15012 0.15183 0.15716 0.16168 0.16721 0.17343 0.17464 0.18204 0.19311 0.19469 0.19943 0.20443 0.20713 0.21482 0.21908 0.22663 0.23304 0.23748 0.24290 0.24662 0.25543 0.25790 0.26553 0.26689 0.27356 0.27566 0.27844 0.28150 0.28913 0.29221 0.29529 0.30085 0.30435 0.31559 0.31812 0.33862 0.34678 0.35189 0.35806 0.36574 0.37132 0.37629 0.39897 0.41237 0.42417 0.44063 0.46005 0.46658 0.48115 0.48729 0.49903 0.51660 0.51905 0.51980 0.52932 0.53839 0.54346 0.55733 0.56587 0.56867 0.58550 0.58982 0.59192 0.61285 0.63005 0.63954 0.64888 0.65903 0.66087 0.68517 0.69762 0.71748 0.77862 0.92907 0.95499 0.95942 0.96452 0.97028 0.98220 0.99139 0.99361 1.00058 1.01386 1.02582 1.02974 1.04381 1.04845 1.05503 1.06582 1.07172 1.08208 1.08320 1.09311 1.10287 1.12047 1.12652 1.13155 1.15423 1.16853 1.23324 1.25860 1.26002 1.26600 1.26968 1.28315 1.28927 1.29781 1.30640 1.31692 1.31882 1.33743 1.35367 1.36069 1.36251 1.37307 1.38436 1.38659 1.39619 1.41001 1.41401 1.42385 1.43266 1.45756 1.46074 1.47314 1.48338 1.49115 1.50852 1.54303 1.55741 1.56470 1.57805 1.57981 1.58830 1.61151 1.61761 1.62553 1.65179 1.66096 1.68639 1.69527 1.69948 1.71939 1.74908 1.75424 1.78259 1.81384 1.82368 1.85677 1.87420 1.98461 1.99410 2.02698 2.02936 2.03218 2.04303 2.11638 2.11954 2.16721 2.19203 2.21005 2.21225 2.26415 2.27234 2.29927 2.31054 2.35129 2.36107 2.38007 2.39556 2.41626 2.43382 2.47465 2.52933 2.56843 2.58237 2.61994 2.67680 2.68264 2.70481 2.71445 2.71644 2.75763 2.78420 2.79920 2.81282 2.86228 2.90707 2.93624 3.07769 3.08415 3.08663 3.09991 3.10354 3.11802 3.12860 3.13647 3.13888 3.15062 3.16356 3.17664 3.18397 3.19330 3.23506 3.27053 3.30093 3.30834 3.31575 3.32021 3.34060 3.34317 3.37198 3.46480 3.59992 3.66915 3.68943 3.69350 3.70334 3.71960 3.74220 3.77552 3.79307 3.80411 3.81643 3.81782 3.83205 3.84163 3.87911 3.89097 3.90604 3.91116 3.91884 3.92577 3.93561 3.93770 3.94221 3.95601 3.96996 4.08267 4.23522 4.24833 4.38302 4.64554 4.65746 4.98989 4.99135 5.00416 5.00681 5.02324 5.04855 5.07435 5.10566 5.35315 5.39161 5.40510 5.41599 5.43612 5.44253 5.47992 5.56058 5.62124 5.62951 5.65362 5.66644 5.67436 5.70930 5.71652 5.79375 6.30816 6.32688 6.37073 6.40754 6.43494 6.45113 6.49400 6.62665 6.66611 14.54810 49.87734 49.88519 49.89108 49.90602 49.91958 49.93260 49.95526 49.97884 66.82423 66.84385 66.85335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.946694 -0.406047 -0.412596 -0.412962 -0.912986 0.587383 0.582321 0.408896 0.313408 -0.850543 0.453287 -0.761119 0.390363 0.424210 0.377448 -0.753512 0.344452 -0.640171 0.314726 -0.697272 0.378354 0.324629 -0.652196 0.299756 0.359256 -0.754809 0.328289 0.420742 -0.00000 -2.75323295e+00 1.72325097e+00 3.91559401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9980 4.3801 0.9952 8.3155 -64.0043 -60.8306 -88.7968 6.5529 11.1051 -1.4384 7.2063 10.3800 -17.5863 6.5529 11.1051 -1.4384 -123.5515 94.3926 12.5985 -54.0718 -14.3342 25.2045 28.9566 -14.1625 -9.3246 -1.3126 -1798.7855 -994.4301 -564.5315 138.9722 168.8794 17.8270 -44.9617 52.2706 -1.0805 -382.7986 -426.1378 -334.2911 24.0804 -2.5711 0.2519 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5589819 5.08E-9 1.398E-5 8.9194458,2.7627505,-11.6821963,-5.6670004,3.1202336,8.3049537 C01 [X(B1F3H16O8)] 2.3482618 2.2743201 -0.1278238 0.000048499 -0.000032786 -0.000019700 0.000010879 -0.000002005 -0.000011871 -0.000007343 0.000030907 -0.000003251 0.000002413 0.000009467 -0.000010363 0.000008609 -0.000001989 0.000007279 -0.000006869 -0.000005801 -0.000003825 0.000008865 -0.000015102 -0.000004171 -0.000007583 0.000010460 0.000008603 0.000006578 -0.000018320 -0.000007243 0.000004599 -0.000007692 -0.000007586 -0.000015786 -0.000019248 0.000007777 0.000002210 0.000002740 -0.000005715 -0.000005772 0.000004453 0.000008368 -0.000001389 -0.000029540 -0.000009133 -0.000004378 0.000015903 0.000012922 -0.000014154 0.000010635 0.000005792 -0.000016463 0.000004963 0.000014928 0.000006039 -0.000023291 -0.000003444 0.000014687 -0.000019951 -0.000012261 0.000010371 0.000024068 0.000007196 0.000008682 0.000022341 -0.000005623 0.000013274 0.000020379 -0.000011576 -0.000005257 0.000013993 -0.000000254 -0.000000542 0.000011280 0.000002220 -0.000007233 0.000029523 0.000005484 -0.000010395 -0.000013195 0.000016499 -0.000022030 -0.000014404 0.000007188 -0.000020510 -0.000007785 0.000011760 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2446,-1.4313,-.4355;-1.3816,-2.256,-.5272;.9207,-2.1705,-.6988;-.3666,-.3775,-1.3687;-.1671,-.9046,.9529;.7079,-.4179,1.2016;-.9722,-.2953,1.2242;1.5547,2.3895,-.3973;-4.0764,-.2849,-.9425;-2.1249,.5528,1.5722;-1.9076,1.4608,1.2491;1.9849,.3082,1.5907;1.8126,1.2424,1.3427;-2.8273,.2091,.9771;2.6218,-.009,.9171;1.3446,2.7755,.4882;1.9,3.5599,.5788;-3.8315,-.7883,-.1557;-3.1033,-1.3623,-.4436;3.3474,-.6657,-.6207;4.2383,-1.0055,-.7716;2.7409,-1.4054,-.7831;1.8314,1.3955,-1.8151;1.0113,.8765,-1.8131;2.4956,.7583,-1.4866;-1.3946,3.0213,.668;-1.6065,3.72,1.299;-.4126,3.0027,.62; Gaussian 16 GINC-CIBELES2-330 LAMSABHI Optimization 8h2O-BF3/ CONF12 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2446,-1.4313,-.4355;-1.3816,-2.256,-.5272;.9207,-2.1705,-.6988;-.3666,-.3775,-1.3687;-.1671,-.9046,.9529;.7079,-.4179,1.2016;-.9722,-.2953,1.2242;1.5547,2.3895,-.3973;-4.0764,-.2849,-.9425;-2.1249,.5528,1.5722;-1.9076,1.4608,1.2491;1.9849,.3082,1.5907;1.8126,1.2424,1.3427;-2.8273,.2091,.9771;2.6218,-.009,.9171;1.3446,2.7755,.4882;1.9,3.5599,.5788;-3.8314,-.7883,-.1557;-3.1033,-1.3623,-.4436;3.3474,-.6657,-.6207;4.2383,-1.0055,-.7716;2.7409,-1.4054,-.7831;1.8314,1.3955,-1.8151;1.0113,.8765,-1.8131;2.4956,.7583,-1.4866;-1.3946,3.0213,.668;-1.6065,3.72,1.299;-.4126,3.0027,.62; Optimization 8h2O-BF3/ CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 16 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 16 18 20 17 28 19 21 22 25 24 25 27 28 1.4076 1.4049 1.4129 1.487 1.0317 1.0455 1.5197 1.4727 0.9886 1.7535 0.9656 0.988 0.9826 1.7425 0.9817 0.9799 1.8165 1.8129 1.8228 0.9654 1.7767 0.9708 0.9653 0.9703 1.8717 0.9706 0.9773 0.9651 0.9833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 13 13 17 9 9 14 15 15 15 21 21 22 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 28 17 28 28 14 19 19 21 22 25 22 25 25 24 25 25 27 28 28 110.4584 108.9166 108.0824 109.8973 108.5524 110.9175 115.8704 114.1198 108.3965 106.25 102.4129 106.3006 104.0367 102.4425 104.3823 92.127 106.1966 109.0587 119.5647 109.1414 117.2681 111.2737 104.8884 95.4612 128.7615 99.616 86.2725 106.4061 127.9868 102.5921 99.6761 101.8334 103.0021 111.4455 107.0594 105.3604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 10 12 10 12 20 16 5 5 16 10 12 10 12 20 16 6 7 8 11 13 14 15 25 28 6 7 8 11 13 14 15 25 28 12 10 23 26 16 18 20 23 26 12 10 23 26 16 18 20 23 26 22 8 1 4 4 1 1 1 1 22 8 1 4 4 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1882 168.7768 177.1542 165.8743 166.8559 163.696 164.4156 173.561 180.1686 178.4098 183.6646 183.4979 184.1809 173.1697 174.5863 175.9984 180.0042 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 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 6 15 15 15 6 6 6 13 13 13 13 13 17 17 28 28 8 8 13 13 17 17 15 15 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 28 8 17 28 21 22 25 21 22 25 24 25 24 25 24 25 11 27 11 27 11 27 8 24 8 24 8 24 169.7778 -63.2507 49.9483 176.9197 -70.8885 56.0829 -84.8701 26.2136 45.7359 156.8196 88.9736 -19.6437 -40.8722 -149.4895 -108.1378 -1.515 0.8394 107.4622 -136.7017 -22.4716 115.2609 -130.509 -76.4492 175.6033 32.8664 27.5558 -80.3916 136.8714 -139.1463 -19.7352 82.3299 115.9056 -124.6833 -22.6183 76.8296 -27.6442 -162.8511 92.6751 -31.8897 -136.3635 86.3054 -154.9568 -11.8366 106.9012 -152.5062 -33.7684 18.402 -81.9929 -120.4575 139.1477 117.137 16.7421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00105 0.00138 0.00163 0.00197 0.00213 0.00281 0.00358 0.00377 0.00486 0.00546 0.00595 0.00682 0.00742 0.00769 0.00834 0.00881 0.00939 0.00992 0.01029 0.01055 0.01138 0.01240 0.01281 0.01310 0.01395 0.01466 0.01522 0.01669 0.01757 0.01860 0.01983 0.02066 0.02111 0.02266 0.02454 0.02775 0.02907 0.03047 0.03364 0.03800 0.04325 0.05066 0.05393 0.05740 0.05964 0.06213 0.06629 0.07096 0.07499 0.08193 0.09477 0.10121 0.14475 0.18329 0.19831 0.24188 0.26764 0.28210 0.29788 0.33775 0.38435 0.41446 0.42369 0.43176 0.44342 0.45658 0.45881 0.47447 0.47845 0.49867 0.50009 0.50125 0.52561 0.52670 0.52703 0.52725 0.62351 Angle between quadratic step and forces= 71.39 degrees. 1 2 0.00062480 0.00000038 0.00000036 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D45 D46 D47 D48 D49 D50 D51 D52 2.65996 2.65480 2.67000 2.80993 1.94964 1.97576 2.87175 2.78306 1.86818 3.31363 1.82479 1.86696 1.85685 3.29278 1.85521 1.85169 3.43260 3.42581 3.44453 1.82435 3.35753 1.83461 1.82419 1.83352 3.53698 1.83408 1.84685 1.82371 1.85817 1.92786 1.90095 1.88639 1.91807 1.89460 1.93588 2.02232 1.99177 1.89188 1.85441 1.78744 1.85529 1.81578 1.78796 1.82181 1.60792 1.85348 1.90343 2.08680 1.90488 2.04671 1.94209 1.83065 1.66611 2.24731 1.73863 1.50574 1.85714 2.23379 1.79057 1.73968 1.77733 1.79773 1.94509 1.86854 1.83889 3.15934 3.14488 2.94571 3.09192 2.89505 2.91218 2.85703 2.86959 3.02921 3.14454 3.11384 3.20555 3.20264 3.21456 3.02238 3.04711 3.07175 3.14167 2.96318 -1.10393 0.87176 3.08783 -1.23724 0.97883 -1.48126 0.45751 0.79824 2.73702 1.55288 -0.34285 -0.71336 -2.60908 -1.88736 -0.02644 0.01465 1.87557 -2.38589 -0.39220 2.01168 -2.27781 -1.33429 3.06486 0.57363 0.48094 -1.40310 2.38886 -2.42856 -0.34444 1.43693 2.02293 -2.17613 -0.39476 1.34093 -0.48248 -2.84229 1.61749 -0.55658 -2.37999 1.50631 -2.70451 -0.20659 1.86578 -2.66174 -0.58937 0.32118 -1.43105 -2.10238 2.42858 2.04443 0.29220 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 0.00001 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 0.00001 -0.00018 0.00006 0.00011 -0.00008 -0.00004 0.00022 0.00009 -0.00001 0.00012 0.00000 -0.00004 0.00003 0.00006 0.00002 -0.00006 -0.00009 -0.00038 0.00064 -0.00000 0.00024 0.00001 0.00000 -0.00000 0.00031 0.00000 -0.00001 -0.00001 -0.00003 0.00009 -0.00005 -0.00005 0.00003 0.00002 -0.00004 -0.00010 -0.00008 -0.00020 0.00004 -0.00019 0.00008 0.00014 0.00010 -0.00006 0.00048 0.00001 0.00027 -0.00052 -0.00111 0.00094 -0.00059 -0.00001 0.00010 0.00094 0.00013 0.00052 -0.00009 -0.00063 -0.00106 -0.00002 -0.00068 0.00002 0.00102 0.00076 0.00006 0.00006 -0.00013 -0.00008 -0.00043 0.00037 0.00020 -0.00025 0.00002 -0.00005 -0.00009 -0.00005 -0.00009 0.00024 0.00040 0.00001 -0.00055 0.00015 0.00020 0.00020 -0.00026 0.00012 -0.00035 0.00009 -0.00038 0.00042 0.00043 -0.00002 -0.00001 -0.00114 -0.00115 -0.00071 -0.00072 -0.00044 -0.00045 -0.00043 -0.00044 -0.00089 0.00010 -0.00061 0.00038 0.00038 0.00017 0.00076 0.00055 0.00033 0.00092 0.00036 0.00107 0.00001 0.00026 0.00097 -0.00009 -0.00070 -0.00060 -0.00106 -0.00096 0.00033 0.00042 -0.00015 0.00154 -0.00036 0.00133 0.00071 0.00241 0.00045 0.00053 -0.00119 -0.00111 0.00076 0.00084 0.00001 -0.00018 0.00006 0.00011 -0.00008 -0.00004 0.00022 0.00009 -0.00001 0.00012 0.00000 -0.00004 0.00003 0.00006 0.00002 -0.00006 -0.00009 -0.00038 0.00064 -0.00000 0.00024 0.00001 0.00000 -0.00000 0.00031 0.00000 -0.00001 -0.00001 -0.00003 0.00009 -0.00005 -0.00005 0.00003 0.00002 -0.00004 -0.00010 -0.00008 -0.00020 0.00004 -0.00019 0.00008 0.00014 0.00010 -0.00006 0.00048 0.00001 0.00027 -0.00052 -0.00111 0.00094 -0.00059 -0.00001 0.00010 0.00094 0.00013 0.00052 -0.00010 -0.00063 -0.00106 -0.00002 -0.00068 0.00002 0.00102 0.00076 0.00006 0.00006 -0.00013 -0.00008 -0.00043 0.00037 0.00020 -0.00025 0.00002 -0.00005 -0.00009 -0.00005 -0.00009 0.00024 0.00040 0.00001 -0.00055 0.00015 0.00020 0.00020 -0.00026 0.00012 -0.00035 0.00009 -0.00038 0.00042 0.00043 -0.00002 -0.00001 -0.00114 -0.00115 -0.00071 -0.00072 -0.00044 -0.00045 -0.00043 -0.00044 -0.00089 0.00010 -0.00061 0.00038 0.00038 0.00017 0.00076 0.00055 0.00033 0.00092 0.00036 0.00107 0.00001 0.00026 0.00097 -0.00009 -0.00070 -0.00060 -0.00106 -0.00096 0.00033 0.00042 -0.00015 0.00154 -0.00036 0.00133 0.00071 0.00241 0.00045 0.00053 -0.00119 -0.00111 0.00076 0.00084 2.65997 2.65462 2.67006 2.81004 1.94956 1.97573 2.87197 2.78315 1.86817 3.31375 1.82479 1.86692 1.85688 3.29284 1.85523 1.85163 3.43251 3.42543 3.44517 1.82434 3.35778 1.83462 1.82419 1.83352 3.53729 1.83408 1.84684 1.82370 1.85813 1.92795 1.90091 1.88634 1.91810 1.89461 1.93584 2.02222 1.99169 1.89167 1.85445 1.78725 1.85538 1.81592 1.78806 1.82176 1.60839 1.85349 1.90370 2.08628 1.90377 2.04765 1.94151 1.83064 1.66621 2.24825 1.73876 1.50626 1.85704 2.23316 1.78951 1.73965 1.77664 1.79775 1.94611 1.86930 1.83894 3.15941 3.14474 2.94563 3.09149 2.89542 2.91238 2.85678 2.86962 3.02916 3.14444 3.11379 3.20546 3.20288 3.21496 3.02239 3.04656 3.07190 3.14187 2.96339 -1.10420 0.87188 3.08748 -1.23715 0.97845 -1.48084 0.45794 0.79822 2.73701 1.55175 -0.34399 -0.71407 -2.60981 -1.88780 -0.02690 0.01422 1.87513 -2.38678 -0.39210 2.01107 -2.27743 -1.33391 3.06503 0.57438 0.48149 -1.40276 2.38978 -2.42820 -0.34338 1.43694 2.02320 -2.17516 -0.39485 1.34023 -0.48308 -2.84335 1.61653 -0.55625 -2.37957 1.50616 -2.70297 -0.20695 1.86711 -2.66102 -0.58696 0.32163 -1.43051 -2.10357 2.42747 2.04519 0.29304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.002080 0.000625 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.221224e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 943.8911740366 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0298455141 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407591 0.000000 1.404859 2.310259 0.000000 1.412904 2.295018 2.306731 0.000000 1.486951 2.343420 2.348179 2.389033 0.000000 2.148071 3.276128 2.593918 2.786139 1.031706 0.000000 2.138868 2.660694 3.285999 2.663978 1.045529 1.684752 0.000000 4.223424 5.497182 4.613758 3.505854 3.954646 3.339961 4.027769 0.000000 4.031699 3.364514 5.346636 3.735376 4.388540 5.244486 3.785612 6.257706 0.000000 3.391608 3.584522 4.674339 3.550440 2.518031 3.017352 1.472732 4.559828 3.291432 0.000000 3.737357 4.152857 4.998016 3.550611 2.951646 3.220653 1.989797 3.944723 3.543211 0.987954 0.000000 3.478781 4.732193 3.538154 3.841583 2.551274 1.519667 3.040240 2.910197 6.596093 4.117113 4.073879 0.000000 3.813451 5.092908 4.075643 3.837238 2.946360 1.999225 3.183386 2.100031 6.498895 4.004083 3.727833 0.981736 0.000000 3.369952 3.229439 4.745350 3.449853 2.883962 3.597337 1.938188 5.083761 2.342907 0.982603 1.576865 4.852115 4.767600 0.000000 3.473949 4.812659 3.190107 3.780342 2.929430 1.977677 3.618483 2.935886 6.957041 4.824542 4.773485 0.979870 1.549787 5.453754 0.000000 4.590804 5.811916 5.104063 4.039466 4.005538 3.333455 3.916483 0.988601 6.387497 4.260611 3.589452 2.777170 1.816454 4.922354 3.093300 0.000000 5.526273 6.768754 5.952189 4.942951 4.934057 4.199031 4.850642 1.562614 7.267350 5.121501 4.399285 3.406522 2.441718 5.808069 3.656822 0.965402 0.000000 3.654783 2.879900 4.978793 3.693932 3.830117 4.752382 3.212858 6.258368 0.965637 2.774225 3.276156 6.171069 6.182601 1.812861 6.588062 6.317156 7.231591 0.000000 2.859625 1.941655 4.112331 3.052120 3.283457 4.257252 2.908942 5.981273 1.535159 2.947593 3.502167 5.728813 5.843131 2.136348 6.038227 6.146039 7.092748 0.970833 0.000000 3.677339 4.990110 2.856479 3.799576 3.858164 3.217037 4.711747 3.549447 7.440602 6.019978 5.969413 2.774078 3.138661 6.437785 1.822767 4.133161 4.624873 7.194968 6.490699 0.000000 4.515555 5.762499 3.516947 4.685739 4.731997 4.086864 5.624710 4.343757 8.347654 6.957874 6.923735 3.519135 3.925148 7.379374 2.541174 4.925089 5.304117 8.096120 7.357618 0.965320 0.000000 3.005715 4.217062 1.976239 3.325045 3.423606 3.007877 4.364525 3.994659 6.910616 5.749597 5.826963 3.023786 3.520126 6.058796 2.203346 4.587545 5.216858 6.630969 5.854225 0.970258 1.549942 0.000000 3.768760 5.031409 3.846018 2.858992 4.116613 3.694749 4.467284 1.753499 6.203831 5.276009 4.834672 3.578453 3.161533 5.559401 3.172078 2.728869 3.227987 6.292075 5.817058 2.823770 3.556247 3.120410 0.000000 2.966606 4.146281 3.245649 1.915315 3.494527 3.294824 3.812165 2.142153 5.290680 4.626047 4.270635 3.585632 3.276398 4.792144 3.291155 3.002197 3.702869 5.382390 4.880342 3.042721 3.878219 3.042931 0.970551 0.000000 3.661633 5.003880 3.417427 3.081580 3.975744 3.435936 4.525977 2.175490 6.676530 5.545045 5.231255 3.151688 2.950483 5.891029 2.526285 3.048566 3.531177 6.647914 6.077261 1.871690 2.580531 2.288327 0.977313 1.524442 0.000000 4.729234 5.410913 5.846659 4.093428 4.123189 4.066109 3.389314 3.198750 4.551556 2.728480 1.742462 4.430894 3.729075 3.171222 5.037465 2.756032 3.339522 4.596724 4.834427 6.143409 7.072244 6.229213 4.383578 4.067385 4.989666 0.000000 5.603498 6.252812 6.713881 5.044122 4.855793 4.742168 4.065741 3.826341 5.211893 3.220962 2.279727 4.962176 4.222691 3.730989 5.650664 3.202891 3.583334 5.233677 5.577392 6.889236 7.796128 7.035958 5.188492 4.962188 5.775705 0.965064 0.000000 4.560991 5.468868 5.502653 3.922057 3.929164 3.646144 3.399254 2.298087 5.164602 3.136997 2.237929 3.735021 2.927928 3.709754 4.285600 1.776729 2.379175 5.163516 5.236873 5.397668 6.295500 5.598624 3.680838 3.531009 4.234729 0.983299 1.549503 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5234,-1.4926,.0299;1.7866,-2.113,.0625;-.4925,-2.4539,-.1021;.3413,-.7615,1.2252;.481,-.5938,-1.1539;-.4441,-.2022,-1.3888;1.1722,.1899,-1.1203;-1.9844,1.8229,.7749;3.9828,.0493,1.4119;2.1627,1.2769,-1.0404;1.7389,1.9991,-.5162;-1.7947,.3921,-1.7521;-1.8364,1.224,-1.2324;2.8568,.8882,-.4636;-2.4196,-.2104,-1.2976;-1.7683,2.485,.0732;-2.4565,3.1605,.1193;3.9215,-.2278,.4889;3.2968,-.9709,.4925;-3.1494,-1.4053,-.1305;-3.9657,-1.9132,-.217;-2.4274,-2.0521,-.0882;-2.1976,.4189,1.8035;-1.2948,.0632,1.7832;-2.6866,-.1887,1.2144;.8719,3.2101,.3882;1.0026,4.0903,.0147;-.0868,3.0205,.2788; 0.6236148 0.4928645 0.3470182 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558981862178 -936.558981862 1 9.335118428056e+02 -4.108064537115e+03 1.294120925919e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.99D+01 1.03D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.91D+00 1.48D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.08D-02 1.87D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.35D-05 1.04D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.82D-07 3.70D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.10D-10 1.01D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.75D-13 3.71D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.17D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.384 1.465 106.979 1.763 0.230 97.499 102.926 1.392 101.061 1.813 0.668 91.239 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15215.400S Fri May 5 12:25:58 2023 -24.65685 -24.65606 -24.65442 -19.16157 -19.14197 -19.13356 -19.13236 -19.12888 -19.12590 -19.12520 -19.12411 -6.87455 -1.21293 -1.17015 -1.16719 -1.06218 -1.03389 -1.02617 -1.02451 -1.01674 -1.01314 -1.00499 -1.00219 -0.59751 -0.57905 -0.55622 -0.54680 -0.54437 -0.54246 -0.53440 -0.53318 -0.53007 -0.52375 -0.51109 -0.50490 -0.44131 -0.43857 -0.43435 -0.43149 -0.42331 -0.41111 -0.40904 -0.40452 -0.40213 -0.39787 -0.38555 -0.38227 -0.37760 -0.37109 -0.33847 -0.33524 -0.33162 -0.33113 -0.32661 -0.32351 -0.32300 -0.00404 0.01587 0.02435 0.03614 0.05606 0.06583 0.07648 0.08948 0.09806 0.10376 0.11523 0.12022 0.13026 0.13743 0.13995 0.15012 0.15183 0.15716 0.16168 0.16721 0.17343 0.17464 0.18204 0.19311 0.19469 0.19943 0.20443 0.20713 0.21482 0.21908 0.22663 0.23304 0.23748 0.24290 0.24662 0.25543 0.25790 0.26553 0.26689 0.27356 0.27566 0.27844 0.28150 0.28913 0.29221 0.29529 0.30085 0.30435 0.31559 0.31812 0.33862 0.34678 0.35189 0.35806 0.36574 0.37132 0.37629 0.39897 0.41237 0.42417 0.44063 0.46005 0.46658 0.48115 0.48729 0.49903 0.51660 0.51905 0.51980 0.52932 0.53839 0.54346 0.55733 0.56587 0.56867 0.58550 0.58982 0.59192 0.61285 0.63005 0.63954 0.64888 0.65903 0.66087 0.68517 0.69762 0.71748 0.77862 0.92907 0.95499 0.95942 0.96452 0.97028 0.98220 0.99139 0.99361 1.00058 1.01386 1.02582 1.02974 1.04381 1.04845 1.05503 1.06582 1.07172 1.08208 1.08320 1.09311 1.10287 1.12047 1.12652 1.13155 1.15423 1.16853 1.23324 1.25860 1.26002 1.26600 1.26968 1.28315 1.28927 1.29781 1.30640 1.31692 1.31882 1.33743 1.35367 1.36069 1.36251 1.37307 1.38436 1.38659 1.39619 1.41001 1.41401 1.42385 1.43266 1.45756 1.46074 1.47314 1.48338 1.49115 1.50852 1.54303 1.55741 1.56470 1.57805 1.57981 1.58830 1.61151 1.61761 1.62553 1.65179 1.66096 1.68639 1.69527 1.69948 1.71939 1.74908 1.75424 1.78259 1.81384 1.82368 1.85677 1.87420 1.98461 1.99410 2.02698 2.02936 2.03218 2.04303 2.11638 2.11954 2.16721 2.19203 2.21005 2.21225 2.26415 2.27234 2.29927 2.31054 2.35129 2.36107 2.38007 2.39556 2.41626 2.43382 2.47465 2.52933 2.56843 2.58237 2.61994 2.67680 2.68264 2.70481 2.71445 2.71644 2.75763 2.78420 2.79920 2.81282 2.86228 2.90707 2.93624 3.07769 3.08415 3.08663 3.09991 3.10354 3.11802 3.12860 3.13647 3.13888 3.15062 3.16356 3.17664 3.18397 3.19330 3.23506 3.27053 3.30093 3.30834 3.31575 3.32021 3.34060 3.34317 3.37198 3.46480 3.59992 3.66915 3.68943 3.69350 3.70334 3.71960 3.74220 3.77552 3.79307 3.80411 3.81643 3.81782 3.83205 3.84163 3.87911 3.89097 3.90604 3.91116 3.91884 3.92577 3.93561 3.93770 3.94221 3.95601 3.96996 4.08267 4.23522 4.24833 4.38302 4.64554 4.65746 4.98989 4.99135 5.00416 5.00681 5.02324 5.04855 5.07435 5.10566 5.35315 5.39161 5.40510 5.41599 5.43612 5.44253 5.47992 5.56058 5.62124 5.62951 5.65362 5.66644 5.67436 5.70930 5.71652 5.79375 6.30816 6.32688 6.37073 6.40754 6.43494 6.45113 6.49400 6.62665 6.66611 14.54810 49.87734 49.88519 49.89108 49.90602 49.91958 49.93260 49.95526 49.97884 66.82423 66.84385 66.85335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.946694 -0.406047 -0.412596 -0.412962 -0.912986 0.587383 0.582321 0.408896 0.313408 -0.850543 0.453287 -0.761119 0.390364 0.424210 0.377448 -0.753512 0.344452 -0.640171 0.314726 -0.697271 0.378354 0.324629 -0.652196 0.299756 0.359256 -0.754809 0.328289 0.420742 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.946694 -0.406047 -0.412596 -0.412962 0.256718 0.026954 0.006692 -0.000164 -0.012037 0.005712 0.006815 -0.005778 0.00000 -2.75323289e+00 1.72325087e+00 3.91559603e-01 1.09384227e+02 1.46486451e+00 1.06978527e+02 1.76344804e+00 2.30235931e-01 9.74985350e+01 -12.2645 -0.0008 0.0002 0.0011 9.1788 16.8620 23.9133 35.2754 48.2144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7124 35.2390 48.1814 55.5678 62.4791 70.5586 81.0163 98.0951 108.8055 115.9060 134.2201 145.6146 169.6796 182.3123 189.5107 200.8163 215.6035 221.7940 230.6068 247.0485 251.2632 253.7243 254.7946 269.5180 293.7255 296.4357 318.9251 357.9981 372.5479 395.8366 410.8953 468.5825 474.5565 488.9996 495.8846 506.9622 517.7894 531.8202 589.0922 624.3698 639.2632 675.9340 731.2791 740.0930 797.1772 812.7331 849.4954 879.4615 952.3764 986.0406 1008.5192 1087.7989 1184.9806 1358.3984 1577.5983 1595.1218 1603.5461 1618.5222 1643.5341 1657.5450 1665.2787 1766.6907 2236.7900 2543.8471 3305.7317 3331.2230 3430.8308 3453.2552 3481.2023 3519.0543 3570.3898 3710.4897 3717.3598 3729.8332 3828.8547 3830.6837 3832.7958 3843.6252 6.3196 6.1799 5.9289 9.6407 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 943.8911740366 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0298455141 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407591 0.000000 1.404859 2.310259 0.000000 1.412904 2.295018 2.306731 0.000000 1.486951 2.343420 2.348179 2.389033 0.000000 2.148071 3.276128 2.593918 2.786139 1.031706 0.000000 2.138868 2.660694 3.285999 2.663978 1.045529 1.684752 0.000000 4.223424 5.497182 4.613758 3.505854 3.954646 3.339961 4.027769 0.000000 4.031699 3.364514 5.346636 3.735376 4.388540 5.244486 3.785612 6.257706 0.000000 3.391608 3.584522 4.674339 3.550440 2.518031 3.017352 1.472732 4.559828 3.291432 0.000000 3.737357 4.152857 4.998016 3.550611 2.951646 3.220653 1.989797 3.944723 3.543211 0.987954 0.000000 3.478781 4.732193 3.538154 3.841583 2.551274 1.519667 3.040240 2.910197 6.596093 4.117113 4.073879 0.000000 3.813451 5.092908 4.075643 3.837238 2.946360 1.999225 3.183386 2.100031 6.498895 4.004083 3.727833 0.981736 0.000000 3.369952 3.229439 4.745350 3.449853 2.883962 3.597337 1.938188 5.083761 2.342907 0.982603 1.576865 4.852115 4.767600 0.000000 3.473949 4.812659 3.190107 3.780342 2.929430 1.977677 3.618483 2.935886 6.957041 4.824542 4.773485 0.979870 1.549787 5.453754 0.000000 4.590804 5.811916 5.104063 4.039466 4.005538 3.333455 3.916483 0.988601 6.387497 4.260611 3.589452 2.777170 1.816454 4.922354 3.093300 0.000000 5.526273 6.768754 5.952189 4.942951 4.934057 4.199031 4.850642 1.562614 7.267350 5.121501 4.399285 3.406522 2.441718 5.808069 3.656822 0.965402 0.000000 3.654783 2.879900 4.978793 3.693932 3.830117 4.752382 3.212858 6.258368 0.965637 2.774225 3.276156 6.171069 6.182601 1.812861 6.588062 6.317156 7.231591 0.000000 2.859625 1.941655 4.112331 3.052120 3.283457 4.257252 2.908942 5.981273 1.535159 2.947593 3.502167 5.728813 5.843131 2.136348 6.038227 6.146039 7.092748 0.970833 0.000000 3.677339 4.990110 2.856479 3.799576 3.858164 3.217037 4.711747 3.549447 7.440602 6.019978 5.969413 2.774078 3.138661 6.437785 1.822767 4.133161 4.624873 7.194968 6.490699 0.000000 4.515555 5.762499 3.516947 4.685739 4.731997 4.086864 5.624710 4.343757 8.347654 6.957874 6.923735 3.519135 3.925148 7.379374 2.541174 4.925089 5.304117 8.096120 7.357618 0.965320 0.000000 3.005715 4.217062 1.976239 3.325045 3.423606 3.007877 4.364525 3.994659 6.910616 5.749597 5.826963 3.023786 3.520126 6.058796 2.203346 4.587545 5.216858 6.630969 5.854225 0.970258 1.549942 0.000000 3.768760 5.031409 3.846018 2.858992 4.116613 3.694749 4.467284 1.753499 6.203831 5.276009 4.834672 3.578453 3.161533 5.559401 3.172078 2.728869 3.227987 6.292075 5.817058 2.823770 3.556247 3.120410 0.000000 2.966606 4.146281 3.245649 1.915315 3.494527 3.294824 3.812165 2.142153 5.290680 4.626047 4.270635 3.585632 3.276398 4.792144 3.291155 3.002197 3.702869 5.382390 4.880342 3.042721 3.878219 3.042931 0.970551 0.000000 3.661633 5.003880 3.417427 3.081580 3.975744 3.435936 4.525977 2.175490 6.676530 5.545045 5.231255 3.151688 2.950483 5.891029 2.526285 3.048566 3.531177 6.647914 6.077261 1.871690 2.580531 2.288327 0.977313 1.524442 0.000000 4.729234 5.410913 5.846659 4.093428 4.123189 4.066109 3.389314 3.198750 4.551556 2.728480 1.742462 4.430894 3.729075 3.171222 5.037465 2.756032 3.339522 4.596724 4.834427 6.143409 7.072244 6.229213 4.383578 4.067385 4.989666 0.000000 5.603498 6.252812 6.713881 5.044122 4.855793 4.742168 4.065741 3.826341 5.211893 3.220962 2.279727 4.962176 4.222691 3.730989 5.650664 3.202891 3.583334 5.233677 5.577392 6.889236 7.796128 7.035958 5.188492 4.962188 5.775705 0.965064 0.000000 4.560991 5.468868 5.502653 3.922057 3.929164 3.646144 3.399254 2.298087 5.164602 3.136997 2.237929 3.735021 2.927928 3.709754 4.285600 1.776729 2.379175 5.163516 5.236873 5.397668 6.295500 5.598624 3.680838 3.531009 4.234729 0.983299 1.549503 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5234,-1.4926,.0299;1.7866,-2.113,.0625;-.4925,-2.4539,-.1021;.3413,-.7615,1.2252;.481,-.5938,-1.1539;-.4441,-.2022,-1.3888;1.1722,.1899,-1.1203;-1.9844,1.8229,.7749;3.9828,.0493,1.4119;2.1627,1.2769,-1.0404;1.7389,1.9991,-.5162;-1.7947,.3921,-1.7521;-1.8364,1.224,-1.2324;2.8568,.8882,-.4636;-2.4196,-.2104,-1.2976;-1.7683,2.485,.0732;-2.4565,3.1605,.1193;3.9215,-.2278,.4889;3.2968,-.9709,.4925;-3.1494,-1.4053,-.1305;-3.9657,-1.9132,-.217;-2.4274,-2.0521,-.0882;-2.1976,.4189,1.8035;-1.2948,.0632,1.7832;-2.6866,-.1887,1.2144;.8719,3.2101,.3882;1.0026,4.0903,.0147;-.0868,3.0205,.2788; 0.6236148 0.4928645 0.3470182 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558981862163 -936.558981862 1 9.335118373946e+02 -4.108064535261e+03 1.294120929476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT197.700S Fri May 5 12:26:23 2023 -24.65685 -24.65606 -24.65442 -19.16157 -19.14197 -19.13356 -19.13236 -19.12888 -19.12590 -19.12520 -19.12411 -6.87455 -1.21293 -1.17015 -1.16719 -1.06218 -1.03389 -1.02617 -1.02451 -1.01674 -1.01314 -1.00499 -1.00219 -0.59751 -0.57905 -0.55622 -0.54680 -0.54437 -0.54246 -0.53440 -0.53318 -0.53007 -0.52375 -0.51109 -0.50490 -0.44131 -0.43857 -0.43435 -0.43149 -0.42331 -0.41111 -0.40904 -0.40451 -0.40213 -0.39787 -0.38555 -0.38227 -0.37760 -0.37109 -0.33847 -0.33524 -0.33162 -0.33113 -0.32661 -0.32351 -0.32300 -0.00404 0.01587 0.02435 0.03614 0.05606 0.06583 0.07648 0.08948 0.09806 0.10376 0.11523 0.12022 0.13026 0.13743 0.13995 0.15012 0.15183 0.15716 0.16168 0.16721 0.17343 0.17464 0.18204 0.19311 0.19469 0.19943 0.20443 0.20713 0.21482 0.21908 0.22663 0.23304 0.23748 0.24290 0.24662 0.25543 0.25790 0.26553 0.26689 0.27356 0.27566 0.27844 0.28150 0.28913 0.29221 0.29529 0.30085 0.30435 0.31559 0.31812 0.33862 0.34678 0.35189 0.35806 0.36574 0.37132 0.37629 0.39897 0.41237 0.42417 0.44063 0.46005 0.46658 0.48115 0.48729 0.49903 0.51660 0.51905 0.51980 0.52932 0.53839 0.54346 0.55733 0.56587 0.56867 0.58550 0.58982 0.59192 0.61285 0.63005 0.63954 0.64888 0.65903 0.66087 0.68517 0.69762 0.71748 0.77862 0.92907 0.95499 0.95942 0.96452 0.97028 0.98220 0.99139 0.99361 1.00058 1.01386 1.02582 1.02974 1.04381 1.04845 1.05503 1.06582 1.07172 1.08208 1.08320 1.09311 1.10287 1.12047 1.12652 1.13155 1.15423 1.16853 1.23324 1.25860 1.26002 1.26600 1.26968 1.28315 1.28927 1.29781 1.30640 1.31692 1.31882 1.33743 1.35367 1.36069 1.36251 1.37307 1.38436 1.38659 1.39619 1.41001 1.41401 1.42385 1.43266 1.45756 1.46074 1.47314 1.48338 1.49115 1.50852 1.54303 1.55741 1.56470 1.57805 1.57981 1.58830 1.61151 1.61761 1.62553 1.65179 1.66096 1.68639 1.69527 1.69948 1.71939 1.74908 1.75424 1.78259 1.81384 1.82368 1.85677 1.87420 1.98461 1.99410 2.02698 2.02936 2.03218 2.04303 2.11638 2.11954 2.16721 2.19203 2.21005 2.21225 2.26415 2.27234 2.29927 2.31054 2.35129 2.36107 2.38007 2.39556 2.41626 2.43382 2.47465 2.52933 2.56843 2.58237 2.61994 2.67680 2.68264 2.70481 2.71445 2.71644 2.75763 2.78420 2.79920 2.81282 2.86228 2.90707 2.93624 3.07769 3.08415 3.08663 3.09991 3.10354 3.11802 3.12860 3.13647 3.13888 3.15062 3.16356 3.17664 3.18397 3.19330 3.23506 3.27053 3.30093 3.30834 3.31575 3.32021 3.34060 3.34317 3.37198 3.46480 3.59992 3.66915 3.68943 3.69350 3.70334 3.71960 3.74220 3.77552 3.79307 3.80411 3.81643 3.81782 3.83205 3.84163 3.87911 3.89097 3.90604 3.91116 3.91884 3.92577 3.93561 3.93770 3.94221 3.95601 3.96996 4.08267 4.23522 4.24833 4.38302 4.64554 4.65746 4.98989 4.99135 5.00416 5.00681 5.02324 5.04855 5.07435 5.10566 5.35315 5.39161 5.40510 5.41599 5.43612 5.44253 5.47992 5.56058 5.62124 5.62951 5.65362 5.66644 5.67436 5.70930 5.71652 5.79375 6.30816 6.32688 6.37073 6.40754 6.43494 6.45113 6.49400 6.62665 6.66611 14.54810 49.87734 49.88519 49.89108 49.90602 49.91958 49.93260 49.95526 49.97884 66.82423 66.84385 66.85335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.946694 -0.406047 -0.412596 -0.412962 -0.912986 0.587383 0.582321 0.408896 0.313408 -0.850543 0.453287 -0.761119 0.390363 0.424210 0.377448 -0.753512 0.344452 -0.640171 0.314726 -0.697272 0.378354 0.324629 -0.652196 0.299755 0.359256 -0.754809 0.328289 0.420742 -0.00000 -6.9980 4.3801 0.9952 8.3155 -64.0043 -60.8306 -88.7968 6.5529 11.1051 -1.4384 7.2063 10.3800 -17.5863 6.5529 11.1051 -1.4384 -123.5514 94.3926 12.5985 -54.0718 -14.3342 25.2045 28.9566 -14.1625 -9.3246 -1.3126 -1798.7855 -994.4300 -564.5316 138.9721 168.8793 17.8270 -44.9617 52.2706 -1.0805 -382.7986 -426.1378 -334.2911 24.0804 -2.5711 0.2519 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-330 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5589819 RMSD=1.411e-09 Dipole=2.3482618,2.27432,-0.1278237 Quadrupole=8.9194457,2.7627498,-11.6821955,-5.6669998,3.1202332,8.3049533 PG=C01 [X(B1F3H16O8)] 0 -0.2445667802 -1.4312829509 -0.4354939978 0 -1.3815894234 -2.2559571068 -0.5271673543 0 0.920701861 -2.1705117145 -0.6987795866 0 -0.3666116281 -0.3774526347 -1.3686838013 0 -0.1671396776 -0.9046209122 0.9529064697 0 0.7078847345 -0.4178996161 1.2016066452 0 -0.9722456345 -0.295264864 1.2242361592 0 1.5546659071 2.3895308814 -0.3973419391 0 -4.076439734 -0.2848557248 -0.9424959818 0 -2.1249351528 0.5527881883 1.5721623673 0 -1.9076169836 1.4607969315 1.2491356331 0 1.9848672284 0.308245726 1.5907292102 0 1.812636797 1.2423793144 1.3426650539 0 -2.8272659734 0.2091038675 0.9770822758 0 2.6217945919 -0.0090079129 0.9170689081 0 1.3445850515 2.7754742673 0.4882343102 0 1.9000289064 3.5598778166 0.5787602136 0 -3.8314503989 -0.7882910191 -0.1557378275 0 -3.1033486327 -1.3623195361 -0.4436184053 0 3.3474345738 -0.665740089 -0.6206666743 0 4.2382914377 -1.0055147232 -0.7715626293 0 2.7408640679 -1.4053870979 -0.7831317823 0 1.8313982085 1.3954816674 -1.8151024822 0 1.0112515977 0.8765164301 -1.8130772133 0 2.495615021 0.7582849809 -1.4865650494 0 -1.3945719609 3.0213055847 0.6679538565 0 -1.60651571 3.7200009298 1.2990274516 0 -0.4126182989 3.0027122665 0.6200091304 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2446,-1.4313,-.4355;-1.3816,-2.256,-.5272;.9207,-2.1705,-.6988;-.3666,-.3775,-1.3687;-.1671,-.9046,.9529;.7079,-.4179,1.2016;-.9722,-.2953,1.2242;1.5547,2.3895,-.3973;-4.0764,-.2849,-.9425;-2.1249,.5528,1.5722;-1.9076,1.4608,1.2491;1.9849,.3082,1.5907;1.8126,1.2424,1.3427;-2.8273,.2091,.9771;2.6218,-.009,.9171;1.3446,2.7755,.4882;1.9,3.5599,.5788;-3.8314,-.7883,-.1557;-3.1033,-1.3623,-.4436;3.3474,-.6657,-.6207;4.2383,-1.0055,-.7716;2.7409,-1.4054,-.7831;1.8314,1.3955,-1.8151;1.0113,.8765,-1.8131;2.4956,.7583,-1.4866;-1.3946,3.0213,.668;-1.6065,3.72,1.299;-.4126,3.0027,.62; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 943.8911740366 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0298455141 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407591 0.000000 1.404859 2.310259 0.000000 1.412904 2.295018 2.306731 0.000000 1.486951 2.343420 2.348179 2.389033 0.000000 2.148071 3.276128 2.593918 2.786139 1.031706 0.000000 2.138868 2.660694 3.285999 2.663978 1.045529 1.684752 0.000000 4.223424 5.497182 4.613758 3.505854 3.954646 3.339961 4.027769 0.000000 4.031699 3.364514 5.346636 3.735376 4.388540 5.244486 3.785612 6.257706 0.000000 3.391608 3.584522 4.674339 3.550440 2.518031 3.017352 1.472732 4.559828 3.291432 0.000000 3.737357 4.152857 4.998016 3.550611 2.951646 3.220653 1.989797 3.944723 3.543211 0.987954 0.000000 3.478781 4.732193 3.538154 3.841583 2.551274 1.519667 3.040240 2.910197 6.596093 4.117113 4.073879 0.000000 3.813451 5.092908 4.075643 3.837238 2.946360 1.999225 3.183386 2.100031 6.498895 4.004083 3.727833 0.981736 0.000000 3.369952 3.229439 4.745350 3.449853 2.883962 3.597337 1.938188 5.083761 2.342907 0.982603 1.576865 4.852115 4.767600 0.000000 3.473949 4.812659 3.190107 3.780342 2.929430 1.977677 3.618483 2.935886 6.957041 4.824542 4.773485 0.979870 1.549787 5.453754 0.000000 4.590804 5.811916 5.104063 4.039466 4.005538 3.333455 3.916483 0.988601 6.387497 4.260611 3.589452 2.777170 1.816454 4.922354 3.093300 0.000000 5.526273 6.768754 5.952189 4.942951 4.934057 4.199031 4.850642 1.562614 7.267350 5.121501 4.399285 3.406522 2.441718 5.808069 3.656822 0.965402 0.000000 3.654783 2.879900 4.978793 3.693932 3.830117 4.752382 3.212858 6.258368 0.965637 2.774225 3.276156 6.171069 6.182601 1.812861 6.588062 6.317156 7.231591 0.000000 2.859625 1.941655 4.112331 3.052120 3.283457 4.257252 2.908942 5.981273 1.535159 2.947593 3.502167 5.728813 5.843131 2.136348 6.038227 6.146039 7.092748 0.970833 0.000000 3.677339 4.990110 2.856479 3.799576 3.858164 3.217037 4.711747 3.549447 7.440602 6.019978 5.969413 2.774078 3.138661 6.437785 1.822767 4.133161 4.624873 7.194968 6.490699 0.000000 4.515555 5.762499 3.516947 4.685739 4.731997 4.086864 5.624710 4.343757 8.347654 6.957874 6.923735 3.519135 3.925148 7.379374 2.541174 4.925089 5.304117 8.096120 7.357618 0.965320 0.000000 3.005715 4.217062 1.976239 3.325045 3.423606 3.007877 4.364525 3.994659 6.910616 5.749597 5.826963 3.023786 3.520126 6.058796 2.203346 4.587545 5.216858 6.630969 5.854225 0.970258 1.549942 0.000000 3.768760 5.031409 3.846018 2.858992 4.116613 3.694749 4.467284 1.753499 6.203831 5.276009 4.834672 3.578453 3.161533 5.559401 3.172078 2.728869 3.227987 6.292075 5.817058 2.823770 3.556247 3.120410 0.000000 2.966606 4.146281 3.245649 1.915315 3.494527 3.294824 3.812165 2.142153 5.290680 4.626047 4.270635 3.585632 3.276398 4.792144 3.291155 3.002197 3.702869 5.382390 4.880342 3.042721 3.878219 3.042931 0.970551 0.000000 3.661633 5.003880 3.417427 3.081580 3.975744 3.435936 4.525977 2.175490 6.676530 5.545045 5.231255 3.151688 2.950483 5.891029 2.526285 3.048566 3.531177 6.647914 6.077261 1.871690 2.580531 2.288327 0.977313 1.524442 0.000000 4.729234 5.410913 5.846659 4.093428 4.123189 4.066109 3.389314 3.198750 4.551556 2.728480 1.742462 4.430894 3.729075 3.171222 5.037465 2.756032 3.339522 4.596724 4.834427 6.143409 7.072244 6.229213 4.383578 4.067385 4.989666 0.000000 5.603498 6.252812 6.713881 5.044122 4.855793 4.742168 4.065741 3.826341 5.211893 3.220962 2.279727 4.962176 4.222691 3.730989 5.650664 3.202891 3.583334 5.233677 5.577392 6.889236 7.796128 7.035958 5.188492 4.962188 5.775705 0.965064 0.000000 4.560991 5.468868 5.502653 3.922057 3.929164 3.646144 3.399254 2.298087 5.164602 3.136997 2.237929 3.735021 2.927928 3.709754 4.285600 1.776729 2.379175 5.163516 5.236873 5.397668 6.295500 5.598624 3.680838 3.531009 4.234729 0.983299 1.549503 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5234,-1.4926,.0299;1.7866,-2.113,.0625;-.4925,-2.4539,-.1021;.3413,-.7615,1.2252;.481,-.5938,-1.1539;-.4441,-.2022,-1.3888;1.1722,.1899,-1.1203;-1.9844,1.8229,.7749;3.9828,.0493,1.4119;2.1627,1.2769,-1.0404;1.7389,1.9991,-.5162;-1.7947,.3921,-1.7521;-1.8364,1.224,-1.2324;2.8568,.8882,-.4636;-2.4196,-.2104,-1.2976;-1.7683,2.485,.0732;-2.4565,3.1605,.1193;3.9215,-.2278,.4889;3.2968,-.9709,.4925;-3.1494,-1.4053,-.1305;-3.9657,-1.9132,-.217;-2.4274,-2.0521,-.0882;-2.1976,.4189,1.8035;-1.2948,.0632,1.7832;-2.6866,-.1887,1.2144;.8719,3.2101,.3882;1.0026,4.0903,.0147;-.0868,3.0205,.2788; 0.6236148 0.4928645 0.3470182 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558981862163 -936.558981862 1 9.335118373946e+02 -4.108064535261e+03 1.294120929476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8461 158.02 0.0364 0.000 55 57 -0.34589 55 58 0.11418 56 57 0.57583 -936.270641374 2 Singlet-A 7.8810 157.32 0.0399 0.000 54 57 -0.10119 54 58 -0.10289 55 57 0.55519 55 59 0.12839 56 57 0.32416 56 59 0.10305 3 Singlet-A 7.9602 155.76 0.0315 0.000 52 57 -0.14172 54 57 0.59605 54 58 0.21749 4 Singlet-A 8.0842 153.37 0.0475 0.000 51 58 0.16243 52 57 0.53531 53 57 -0.30533 54 57 0.21249 5 Singlet-A 8.1085 152.91 0.0744 0.000 50 57 -0.10974 51 57 -0.12704 52 57 0.28939 52 59 0.10291 53 57 0.57029 6 Singlet-A 8.1616 151.91 0.0649 0.000 50 57 0.25318 50 58 -0.18371 51 57 0.54733 52 57 0.13481 52 58 0.14674 53 57 0.14740 53 58 -0.11212 54 57 0.10039 7 Singlet-A 8.2378 150.51 0.0863 0.000 50 57 0.56194 50 58 -0.16875 51 57 -0.30398 51 58 -0.11234 52 57 0.10187 8 Singlet-A 8.6064 144.06 0.0100 0.000 54 57 0.15678 54 58 -0.27981 55 57 -0.11865 56 58 0.58656 9 Singlet-A 8.6186 143.86 0.0027 0.000 52 57 -0.13531 54 57 0.13928 54 58 -0.30332 55 58 0.55563 56 57 -0.13218 56 58 -0.13775 10 Singlet-A 8.7022 142.48 0.0012 0.000 54 58 0.34379 54 59 -0.11784 55 57 0.11109 55 58 0.29021 55 59 -0.29390 56 57 0.10191 56 58 0.22084 56 59 -0.29306 11 Singlet-A 8.7047 142.43 0.0148 0.000 54 57 -0.14215 54 58 0.32467 55 57 -0.12295 55 58 0.23867 55 59 0.28376 56 57 -0.11345 56 58 0.22184 56 59 0.32210 12 Singlet-A 8.7811 141.19 0.0084 0.000 49 57 -0.10558 51 57 0.21070 51 58 -0.10371 52 58 -0.38887 53 58 0.47401 54 58 -0.13694 13 Singlet-A 8.8021 140.86 0.0234 0.000 55 59 -0.46447 56 59 0.47182 14 Singlet-A 8.8419 140.22 0.0031 0.000 51 58 0.37720 52 58 0.35850 53 57 0.13112 53 58 0.42181 15 Singlet-A 8.8899 139.47 0.0032 0.000 50 57 0.23406 50 58 0.28925 50 59 0.11295 51 58 0.43699 52 57 -0.11403 52 58 -0.27202 53 58 -0.14755 16 Singlet-A 8.9066 139.20 0.0072 0.000 52 59 0.13118 54 59 0.63613 55 59 -0.15066 56 59 -0.11205 17 Singlet-A 8.9472 138.57 0.0450 0.000 50 57 -0.15204 50 58 -0.24833 51 59 -0.12485 52 57 -0.13917 52 59 0.40885 52 61 0.10577 53 59 0.36404 18 Singlet-A 8.9793 138.08 0.0038 0.000 50 57 0.10791 50 58 0.45944 51 58 -0.26637 52 58 0.27213 52 59 0.18928 53 58 0.10166 53 59 0.20227 19 Singlet-A 9.0338 137.24 0.0004 0.000 49 57 0.12957 51 59 0.19273 52 59 -0.36759 53 59 0.50875 20 Singlet-A 9.1083 136.12 0.0034 0.000 55 60 -0.36861 56 60 0.55294 PT9650.500S Fri May 5 12:46:50 2023 -24.65685 -24.65606 -24.65442 -19.16157 -19.14197 -19.13356 -19.13236 -19.12888 -19.12590 -19.12520 -19.12411 -6.87455 -1.21293 -1.17015 -1.16719 -1.06218 -1.03389 -1.02617 -1.02451 -1.01674 -1.01314 -1.00499 -1.00219 -0.59751 -0.57905 -0.55622 -0.54680 -0.54437 -0.54246 -0.53440 -0.53318 -0.53007 -0.52375 -0.51109 -0.50490 -0.44131 -0.43857 -0.43435 -0.43149 -0.42331 -0.41111 -0.40904 -0.40451 -0.40213 -0.39787 -0.38555 -0.38227 -0.37760 -0.37109 -0.33847 -0.33524 -0.33162 -0.33113 -0.32661 -0.32351 -0.32300 -0.00404 0.01587 0.02435 0.03614 0.05606 0.06583 0.07648 0.08948 0.09806 0.10376 0.11523 0.12022 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5.00681 5.02324 5.04855 5.07435 5.10566 5.35315 5.39161 5.40510 5.41599 5.43612 5.44253 5.47992 5.56058 5.62124 5.62951 5.65362 5.66644 5.67436 5.70930 5.71652 5.79375 6.30816 6.32688 6.37073 6.40754 6.43494 6.45113 6.49400 6.62665 6.66611 14.54810 49.87734 49.88519 49.89108 49.90602 49.91958 49.93260 49.95526 49.97884 66.82423 66.84385 66.85335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.946694 -0.406047 -0.412596 -0.412962 -0.912986 0.587383 0.582321 0.408896 0.313408 -0.850543 0.453287 -0.761119 0.390363 0.424210 0.377448 -0.753512 0.344452 -0.640171 0.314726 -0.697272 0.378354 0.324629 -0.652196 0.299755 0.359256 -0.754809 0.328289 0.420742 -0.00000 -6.9980 4.3801 0.9952 8.3155 -64.0043 -60.8306 -88.7968 6.5529 11.1051 -1.4384 7.2063 10.3800 -17.5863 6.5529 11.1051 -1.4384 -123.5514 94.3926 12.5985 -54.0718 -14.3342 25.2045 28.9566 -14.1625 -9.3246 -1.3126 -1798.7855 -994.4300 -564.5316 138.9721 168.8793 17.8270 -44.9617 52.2706 -1.0805 -382.7986 -426.1378 -334.2911 24.0804 -2.5711 0.2519 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-330 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5589819 RMSD=1.411e-09 PG=C01 [X(B1F3H16O8)] 0 -0.2445667802 -1.4312829509 -0.4354939978 0 -1.3815894234 -2.2559571068 -0.5271673543 0 0.920701861 -2.1705117145 -0.6987795866 0 -0.3666116281 -0.3774526347 -1.3686838013 0 -0.1671396776 -0.9046209122 0.9529064697 0 0.7078847345 -0.4178996161 1.2016066452 0 -0.9722456345 -0.295264864 1.2242361592 0 1.5546659071 2.3895308814 -0.3973419391 0 -4.076439734 -0.2848557248 -0.9424959818 0 -2.1249351528 0.5527881883 1.5721623673 0 -1.9076169836 1.4607969315 1.2491356331 0 1.9848672284 0.308245726 1.5907292102 0 1.812636797 1.2423793144 1.3426650539 0 -2.8272659734 0.2091038675 0.9770822758 0 2.6217945919 -0.0090079129 0.9170689081 0 1.3445850515 2.7754742673 0.4882343102 0 1.9000289064 3.5598778166 0.5787602136 0 -3.8314503989 -0.7882910191 -0.1557378275 0 -3.1033486327 -1.3623195361 -0.4436184053 0 3.3474345738 -0.665740089 -0.6206666743 0 4.2382914377 -1.0055147232 -0.7715626293 0 2.7408640679 -1.4053870979 -0.7831317823 0 1.8313982085 1.3954816674 -1.8151024822 0 1.0112515977 0.8765164301 -1.8130772133 0 2.495615021 0.7582849809 -1.4865650494 0 -1.3945719609 3.0213055847 0.6679538565 0 -1.60651571 3.7200009298 1.2990274516 0 -0.4126182989 3.0027122665 0.6200091304 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2446,-1.4313,-.4355;-1.3816,-2.256,-.5272;.9207,-2.1705,-.6988;-.3666,-.3775,-1.3687;-.1671,-.9046,.9529;.7079,-.4179,1.2016;-.9722,-.2953,1.2242;1.5547,2.3895,-.3973;-4.0764,-.2849,-.9425;-2.1249,.5528,1.5722;-1.9076,1.4608,1.2491;1.9849,.3082,1.5907;1.8126,1.2424,1.3427;-2.8273,.2091,.9771;2.6218,-.009,.9171;1.3446,2.7755,.4882;1.9,3.5599,.5788;-3.8314,-.7883,-.1557;-3.1033,-1.3623,-.4436;3.3474,-.6657,-.6207;4.2383,-1.0055,-.7716;2.7409,-1.4054,-.7831;1.8314,1.3955,-1.8151;1.0113,.8765,-1.8131;2.4956,.7583,-1.4866;-1.3946,3.0213,.668;-1.6065,3.72,1.299;-.4126,3.0027,.62; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 943.8911740366 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0298455141 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407591 0.000000 1.404859 2.310259 0.000000 1.412904 2.295018 2.306731 0.000000 1.486951 2.343420 2.348179 2.389033 0.000000 2.148071 3.276128 2.593918 2.786139 1.031706 0.000000 2.138868 2.660694 3.285999 2.663978 1.045529 1.684752 0.000000 4.223424 5.497182 4.613758 3.505854 3.954646 3.339961 4.027769 0.000000 4.031699 3.364514 5.346636 3.735376 4.388540 5.244486 3.785612 6.257706 0.000000 3.391608 3.584522 4.674339 3.550440 2.518031 3.017352 1.472732 4.559828 3.291432 0.000000 3.737357 4.152857 4.998016 3.550611 2.951646 3.220653 1.989797 3.944723 3.543211 0.987954 0.000000 3.478781 4.732193 3.538154 3.841583 2.551274 1.519667 3.040240 2.910197 6.596093 4.117113 4.073879 0.000000 3.813451 5.092908 4.075643 3.837238 2.946360 1.999225 3.183386 2.100031 6.498895 4.004083 3.727833 0.981736 0.000000 3.369952 3.229439 4.745350 3.449853 2.883962 3.597337 1.938188 5.083761 2.342907 0.982603 1.576865 4.852115 4.767600 0.000000 3.473949 4.812659 3.190107 3.780342 2.929430 1.977677 3.618483 2.935886 6.957041 4.824542 4.773485 0.979870 1.549787 5.453754 0.000000 4.590804 5.811916 5.104063 4.039466 4.005538 3.333455 3.916483 0.988601 6.387497 4.260611 3.589452 2.777170 1.816454 4.922354 3.093300 0.000000 5.526273 6.768754 5.952189 4.942951 4.934057 4.199031 4.850642 1.562614 7.267350 5.121501 4.399285 3.406522 2.441718 5.808069 3.656822 0.965402 0.000000 3.654783 2.879900 4.978793 3.693932 3.830117 4.752382 3.212858 6.258368 0.965637 2.774225 3.276156 6.171069 6.182601 1.812861 6.588062 6.317156 7.231591 0.000000 2.859625 1.941655 4.112331 3.052120 3.283457 4.257252 2.908942 5.981273 1.535159 2.947593 3.502167 5.728813 5.843131 2.136348 6.038227 6.146039 7.092748 0.970833 0.000000 3.677339 4.990110 2.856479 3.799576 3.858164 3.217037 4.711747 3.549447 7.440602 6.019978 5.969413 2.774078 3.138661 6.437785 1.822767 4.133161 4.624873 7.194968 6.490699 0.000000 4.515555 5.762499 3.516947 4.685739 4.731997 4.086864 5.624710 4.343757 8.347654 6.957874 6.923735 3.519135 3.925148 7.379374 2.541174 4.925089 5.304117 8.096120 7.357618 0.965320 0.000000 3.005715 4.217062 1.976239 3.325045 3.423606 3.007877 4.364525 3.994659 6.910616 5.749597 5.826963 3.023786 3.520126 6.058796 2.203346 4.587545 5.216858 6.630969 5.854225 0.970258 1.549942 0.000000 3.768760 5.031409 3.846018 2.858992 4.116613 3.694749 4.467284 1.753499 6.203831 5.276009 4.834672 3.578453 3.161533 5.559401 3.172078 2.728869 3.227987 6.292075 5.817058 2.823770 3.556247 3.120410 0.000000 2.966606 4.146281 3.245649 1.915315 3.494527 3.294824 3.812165 2.142153 5.290680 4.626047 4.270635 3.585632 3.276398 4.792144 3.291155 3.002197 3.702869 5.382390 4.880342 3.042721 3.878219 3.042931 0.970551 0.000000 3.661633 5.003880 3.417427 3.081580 3.975744 3.435936 4.525977 2.175490 6.676530 5.545045 5.231255 3.151688 2.950483 5.891029 2.526285 3.048566 3.531177 6.647914 6.077261 1.871690 2.580531 2.288327 0.977313 1.524442 0.000000 4.729234 5.410913 5.846659 4.093428 4.123189 4.066109 3.389314 3.198750 4.551556 2.728480 1.742462 4.430894 3.729075 3.171222 5.037465 2.756032 3.339522 4.596724 4.834427 6.143409 7.072244 6.229213 4.383578 4.067385 4.989666 0.000000 5.603498 6.252812 6.713881 5.044122 4.855793 4.742168 4.065741 3.826341 5.211893 3.220962 2.279727 4.962176 4.222691 3.730989 5.650664 3.202891 3.583334 5.233677 5.577392 6.889236 7.796128 7.035958 5.188492 4.962188 5.775705 0.965064 0.000000 4.560991 5.468868 5.502653 3.922057 3.929164 3.646144 3.399254 2.298087 5.164602 3.136997 2.237929 3.735021 2.927928 3.709754 4.285600 1.776729 2.379175 5.163516 5.236873 5.397668 6.295500 5.598624 3.680838 3.531009 4.234729 0.983299 1.549503 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5234,-1.4926,.0299;1.7866,-2.113,.0625;-.4925,-2.4539,-.1021;.3413,-.7615,1.2252;.481,-.5938,-1.1539;-.4441,-.2022,-1.3888;1.1722,.1899,-1.1203;-1.9844,1.8229,.7749;3.9828,.0493,1.4119;2.1627,1.2769,-1.0404;1.7389,1.9991,-.5162;-1.7947,.3921,-1.7521;-1.8364,1.224,-1.2324;2.8568,.8882,-.4636;-2.4196,-.2104,-1.2976;-1.7683,2.485,.0732;-2.4565,3.1605,.1193;3.9215,-.2278,.4889;3.2968,-.9709,.4925;-3.1494,-1.4053,-.1305;-3.9657,-1.9132,-.217;-2.4274,-2.0521,-.0882;-2.1976,.4189,1.8035;-1.2948,.0632,1.7832;-2.6866,-.1887,1.2144;.8719,3.2101,.3882;1.0026,4.0903,.0147;-.0868,3.0205,.2788; 0.6236148 0.4928645 0.3470182 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.99D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565114261922 -936.602422384519 -0.037308122597 -936.602590536302 -0.000168151783 -936.602746240443 -0.000155704141 -936.602755970339 -0.000009729896 -936.602756848097 -0.000000877759 -936.602756882085 -0.000000033988 -936.602756892931 -0.000000010845 -936.602756893007 -0.000000000076 -936.602756893061 -0.000000000054 -936.602756893 10 9.333932439575e+02 -4.108350168521e+03 1.294481381143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.75735 5.76830 5.77661 5.79638 5.80070 5.82597 5.85502 5.89440 5.92284 5.94651 5.95248 6.10564 6.43256 6.47569 6.49907 6.51273 6.56066 6.61182 6.63889 6.64119 6.64690 6.65405 6.66182 6.70759 6.72532 6.74606 6.76949 6.78525 6.85629 6.89649 6.91672 6.93926 6.95013 6.95326 6.97421 6.98353 6.99685 7.00038 7.00686 7.01665 7.04240 7.04796 7.06224 7.09231 7.09468 7.11731 7.13804 7.15241 7.17660 7.22333 7.35781 7.36745 7.39410 7.44180 7.46203 7.64738 8.05312 8.06738 14.35536 14.35789 14.37977 14.38162 14.38659 14.39160 14.39809 14.40173 14.41766 14.42700 14.43529 14.43965 14.44223 14.44815 14.45549 14.45938 14.46676 14.47485 14.47882 14.48111 14.49946 14.50510 14.53067 14.58749 14.66236 14.67093 14.67424 14.68273 14.69383 14.70563 14.71274 14.77876 14.92982 15.03903 15.05312 15.06364 15.06837 15.07905 15.08262 15.09652 16.00628 19.32894 19.35023 19.35929 19.36579 19.38306 19.39398 19.40220 19.42973 19.44886 19.46617 19.52548 19.57740 19.58541 19.63045 19.64325 50.00017 50.00424 50.03378 50.03677 50.05746 50.06518 50.08282 50.13247 66.98845 67.06727 67.07015 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.291926 -0.483189 -0.437256 -0.479866 -1.272135 0.724225 0.724824 0.474302 0.286102 -0.989384 0.525455 -0.841049 0.415743 0.469980 0.381225 -0.767359 0.298496 -0.672613 0.366508 -0.657950 0.337849 0.351770 -0.734498 0.339539 0.369789 -0.817570 0.306818 0.488318 -0.00000 -6.7980 4.4186 0.8396 8.1511 -62.9771 -60.8394 -87.6853 6.4789 10.6338 -1.2697 7.5235 9.6612 -17.1847 6.4789 10.6338 -1.2697 -119.4935 92.6583 11.7961 -52.7371 -13.2556 23.9926 27.9675 -13.2071 -9.3627 -1.2306 -1771.4179 -997.3622 -556.2482 138.7549 160.8748 17.0067 -44.5451 50.3535 -0.6388 -383.9656 -421.9523 -332.5186 25.0673 -2.1969 0.1873 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-330 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF12water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6027569 RMSD=2.450e-09 Dipole=2.2784137,2.2560501,-0.057392 Quadrupole=9.0216061,2.4461978,-11.4678039,-5.4442863,2.877773,7.8926113 PG=C01 [X(B1F3H16O8)] 0 -0.2445667802 -1.4312829509 -0.4354939978 0 -1.3815894234 -2.2559571068 -0.5271673543 0 0.920701861 -2.1705117145 -0.6987795866 0 -0.3666116281 -0.3774526347 -1.3686838013 0 -0.1671396776 -0.9046209122 0.9529064697 0 0.7078847345 -0.4178996161 1.2016066452 0 -0.9722456345 -0.295264864 1.2242361592 0 1.5546659071 2.3895308814 -0.3973419391 0 -4.076439734 -0.2848557248 -0.9424959818 0 -2.1249351528 0.5527881883 1.5721623673 0 -1.9076169836 1.4607969315 1.2491356331 0 1.9848672284 0.308245726 1.5907292102 0 1.812636797 1.2423793144 1.3426650539 0 -2.8272659734 0.2091038675 0.9770822758 0 2.6217945919 -0.0090079129 0.9170689081 0 1.3445850515 2.7754742673 0.4882343102 0 1.9000289064 3.5598778166 0.5787602136 0 -3.8314503989 -0.7882910191 -0.1557378275 0 -3.1033486327 -1.3623195361 -0.4436184053 0 3.3474345738 -0.665740089 -0.6206666743 0 4.2382914377 -1.0055147232 -0.7715626293 0 2.7408640679 -1.4053870979 -0.7831317823 0 1.8313982085 1.3954816674 -1.8151024822 0 1.0112515977 0.8765164301 -1.8130772133 0 2.495615021 0.7582849809 -1.4865650494 0 -1.3945719609 3.0213055847 0.6679538565 0 -1.60651571 3.7200009298 1.2990274516 0 -0.4126182989 3.0027122665 0.6200091304