Gaussian 16 GINC-CIBELES2-330 LAMSABHI Optimization 8h2O-BF3/ CONF3 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:.1118,-1.7797,.8945;1.3821,-2.338,.7843;-.3992,-1.5136,-.377;-.7472,-2.6286,1.5758;.2491,-.5188,1.6982;.9946,.1557,1.374;-.6231,.014,1.8504;-.1454,2.7916,-.4022;-2.3067,1.1819,-.9021;-1.8458,.8378,2.0362;-2.3196,.7984,1.163;1.9676,1.1002,.9361;1.4263,1.8979,.7044;-2.4261,.3998,2.6686;2.2923,.741,.0858;.3307,3.1477,.3789;-.2977,3.0488,1.102;-2.9772,.7058,-.3624;-2.8704,-.2195,-.6048;-1.0285,2.0268,-1.7074;-.4793,1.3809,-2.2218;-1.3652,2.6585,-2.3514;.4307,.2492,-3.0545;-.0624,-.5693,-2.9374;1.2454,.1169,-2.5312;2.6551,-.1562,-1.4432;2.6244,-1.0808,-1.1718;3.537,-.0339,-1.812; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084090/Gau-1186.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084090/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF3/ #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/ CONF3 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 9 10 10 11 12 12 13 15 16 18 20 20 21 23 23 25 26 26 2 3 4 5 6 7 12 10 16 20 18 20 11 14 18 13 15 16 26 17 19 21 22 23 24 25 26 27 28 1.3919 1.3959 1.3866 1.5016 1.0563 1.0333 1.425 1.486 0.9817 1.7517 0.9836 1.731 0.9941 0.9636 1.6638 0.9915 0.9784 1.6936 1.8096 0.9631 0.9625 0.9917 0.9629 1.674 0.9627 0.9773 1.8015 0.9641 0.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 11 8 8 8 9 9 21 21 21 24 15 15 15 25 25 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 11 19 19 9 21 22 21 22 22 24 25 25 25 27 28 27 28 28 109.7839 111.0191 107.202 109.7244 111.1535 107.924 115.8766 115.7665 108.1613 105.0912 108.9995 105.7536 103.4271 104.4936 105.8689 101.4731 104.1042 101.6532 101.9267 104.5649 103.9201 103.8139 113.0569 112.8394 109.4142 111.9084 105.909 103.6406 106.1551 104.2899 106.1534 103.3683 116.3497 106.8876 117.7605 104.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 10 12 12 20 23 5 5 16 18 10 12 12 20 23 6 7 8 9 11 13 15 21 25 6 7 8 9 11 13 15 21 25 12 10 20 20 18 16 26 23 26 12 10 20 20 18 16 26 23 26 9 8 1 1 1 3 1 1 1 9 8 1 1 1 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.5596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2658 175.1503 176.224 175.9009 174.4718 169.4409 178.1964 175.2009 178.706 180.7713 177.9706 184.4408 183.3223 174.912 178.6825 179.2195 181.4182 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 14 14 6 6 15 15 6 6 6 13 13 13 13 13 13 17 17 17 11 11 11 19 19 19 8 8 9 9 22 22 21 21 21 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 25 27 28 25 27 28 9 21 22 9 21 22 8 21 22 8 21 22 24 25 24 25 24 25 15 27 28 15 27 28 50.9613 179.191 -69.0199 59.2098 170.6157 -61.1546 -39.9666 73.4091 91.1696 -155.4547 117.4883 7.0267 -13.9383 -124.4 -65.4684 42.3349 179.5892 -72.6075 -68.5383 37.8738 39.8169 146.2289 72.8857 -37.926 -152.1896 -33.8134 -144.6251 101.1112 89.5736 -27.8532 -149.1464 -14.6003 -132.027 106.6798 -14.8284 105.2129 -136.4554 -121.7859 -1.7446 116.5871 120.1763 10.9133 5.7135 -103.5495 -115.0391 135.6979 7.9658 116.999 -124.7636 -99.7967 9.2364 127.4738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 942.7870841831 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= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 37 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00247 0.00281 0.00298 0.00339 0.00439 0.00512 0.00572 0.00786 0.00931 0.01149 0.01333 0.01457 0.01731 0.01782 0.02292 0.02369 0.02556 0.03335 0.03404 0.03685 0.03909 0.04194 0.04360 0.04674 0.04762 0.04967 0.05310 0.05810 0.05892 0.06232 0.06609 0.06781 0.06952 0.07213 0.07426 0.07525 0.07680 0.07839 0.08079 0.08338 0.08649 0.09057 0.09335 0.10028 0.10718 0.11398 0.11588 0.12152 0.12496 0.12693 0.13001 0.13965 0.17234 0.24156 0.25331 0.27907 0.32104 0.37396 0.41241 0.42036 0.45512 0.46020 0.47343 0.48192 0.48681 0.50206 0.50475 0.50988 0.51469 0.54089 0.54695 0.54796 0.54956 0.55194 0.55565 0.59468 0.61410 -2.39110351e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 2.65564 2.68981 2.63130 2.81917 1.98116 1.91832 2.76890 2.98156 1.85236 3.41259 1.85412 3.44835 1.87234 1.82465 3.26976 1.86729 1.85057 3.33830 3.44559 1.83959 1.83093 1.86663 1.82339 3.29971 1.83289 1.84758 3.49678 1.83429 1.82470 1.90659 1.94379 1.87763 1.90489 1.92926 1.90177 2.03449 2.02573 1.85837 1.81175 2.02996 1.86853 1.76239 1.82478 1.86993 1.81584 1.81447 1.70479 1.77012 1.81316 1.66265 1.60798 1.90470 2.19232 1.71658 2.11895 1.86202 1.73012 1.97698 1.79952 1.67398 1.68828 2.20705 1.74436 2.19057 1.85315 3.07850 2.97327 2.99074 2.95197 2.94144 2.98853 2.80833 2.94281 2.85649 3.06013 3.18342 3.11056 3.17313 3.29837 2.92868 3.23358 3.04723 3.12139 0.63634 2.84767 -1.44405 0.76728 2.74590 -1.32596 -0.44436 1.63456 1.79547 -2.40880 1.95867 0.02483 -0.31226 -2.24610 -1.55862 0.26202 2.57837 -1.88417 -1.43241 0.40320 0.43227 2.26788 1.27768 -0.46756 -2.41426 -0.51786 -2.26309 2.07339 1.72529 0.00251 -2.25894 -0.01788 -1.74066 2.28108 -0.05028 1.85659 -2.41629 -1.73442 0.17245 2.18275 1.34802 -0.51352 -0.26651 -2.12805 -2.44828 1.97336 0.42768 2.12285 -2.13720 -1.33877 0.35641 2.37955 -0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00001 -0.00006 -0.00001 0.00002 -0.00001 -0.00005 0.00002 -0.00004 0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00016 -0.00010 -0.00002 -0.00002 -0.00006 0.00011 0.00019 -0.00003 0.00073 -0.00002 0.00036 -0.00003 0.00000 0.00048 0.00007 -0.00001 -0.00020 0.00047 0.00014 -0.00005 0.00001 -0.00002 0.00006 0.00003 0.00002 -0.00013 -0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00000 -0.00009 0.00008 -0.00019 -0.00011 -0.00036 0.00050 0.00007 0.00014 0.00044 -0.00010 0.00005 0.00041 -0.00013 -0.00048 -0.00044 0.00009 -0.00018 -0.00036 -0.00022 0.00027 -0.00012 0.00016 0.00013 -0.00029 0.00048 -0.00009 -0.00066 0.00020 0.00000 0.00023 0.00033 -0.00001 -0.00045 0.00006 -0.00022 0.00025 0.00028 0.00001 0.00028 0.00003 0.00003 0.00007 -0.00032 0.00037 -0.00051 0.00010 0.00003 0.00031 0.00017 -0.00034 0.00035 -0.00048 0.00045 -0.00038 0.00045 -0.00038 0.00070 0.00124 0.00001 0.00055 -0.00038 -0.00050 0.00045 0.00033 -0.00030 -0.00025 -0.00089 -0.00084 -0.00048 -0.00071 -0.00039 -0.00062 0.00104 0.00079 0.00065 0.00050 0.00025 0.00011 -0.00012 0.00012 0.00004 0.00036 0.00059 0.00051 -0.00022 -0.00047 -0.00043 -0.00002 -0.00027 -0.00024 -0.00012 0.00001 0.00028 0.00041 0.00008 0.00021 -0.00022 -0.00006 0.00025 0.00005 0.00022 0.00052 -0.00005 -0.00012 0.00004 0.00008 -0.00008 0.00008 0.00018 -0.00039 -0.00003 0.00003 -0.00003 0.00003 -0.00007 -0.00001 0.00017 -0.00011 -0.00001 0.00026 -0.00006 -0.00011 0.00003 -0.00006 0.00001 0.00016 -0.00005 -0.00001 -0.00012 -0.00000 -0.00001 0.00007 -0.00006 0.00001 0.00004 0.00002 -0.00009 -0.00004 -0.00017 0.00004 0.00002 0.00019 -0.00017 -0.00017 0.00015 0.00001 -0.00017 0.00015 -0.00007 0.00009 -0.00016 -0.00009 0.00011 0.00026 -0.00009 0.00002 0.00000 -0.00023 0.00003 -0.00000 0.00015 0.00007 -0.00004 -0.00006 0.00019 -0.00006 -0.00004 0.00042 -0.00010 -0.00039 -0.00006 -0.00022 0.00029 -0.00036 -0.00006 -0.00003 -0.00010 0.00018 -0.00019 -0.00011 -0.00002 -0.00009 -0.00010 0.00018 0.00000 0.00050 0.00036 0.00039 0.00026 0.00039 0.00025 -0.00026 -0.00030 -0.00039 -0.00043 -0.00021 -0.00028 -0.00017 -0.00023 0.00001 -0.00017 -0.00008 -0.00027 -0.00007 0.00007 0.00010 0.00024 -0.00014 -0.00032 -0.00017 0.00008 -0.00009 0.00005 -0.00007 -0.00010 -0.00005 0.00008 0.00005 0.00010 -0.00016 0.00012 -0.00019 -0.00006 0.00022 -0.00009 0.00036 0.00019 0.00022 0.00005 0.00025 0.00007 -0.00015 -0.00016 -0.00007 -0.00025 -0.00026 -0.00018 -0.00006 0.00004 -0.00006 0.00007 -0.00011 0.00002 0.00029 -0.00020 -0.00006 0.00076 -0.00005 0.00038 -0.00010 -0.00001 0.00065 -0.00003 -0.00002 0.00006 0.00040 0.00003 -0.00002 -0.00006 -0.00001 0.00023 -0.00001 0.00001 -0.00025 -0.00001 -0.00001 0.00004 0.00000 -0.00000 0.00004 -0.00007 -0.00001 -0.00023 -0.00028 -0.00032 0.00052 0.00026 -0.00003 0.00027 0.00004 0.00006 0.00024 0.00002 -0.00055 -0.00035 -0.00007 -0.00027 -0.00024 0.00004 0.00018 -0.00009 0.00017 -0.00010 -0.00025 0.00049 0.00006 -0.00059 0.00016 -0.00006 0.00042 0.00028 -0.00005 -0.00003 -0.00004 -0.00060 0.00019 0.00006 0.00030 -0.00008 -0.00003 0.00000 -0.00003 -0.00015 0.00019 -0.00062 0.00008 -0.00006 0.00021 0.00035 -0.00034 0.00085 -0.00012 0.00085 -0.00012 0.00084 -0.00012 0.00044 0.00094 -0.00038 0.00012 -0.00059 -0.00078 0.00028 0.00010 -0.00029 -0.00042 -0.00097 -0.00111 -0.00055 -0.00064 -0.00030 -0.00039 0.00089 0.00047 0.00047 0.00058 0.00016 0.00016 -0.00019 0.00001 -0.00001 0.00044 0.00064 0.00062 -0.00038 -0.00035 -0.00063 -0.00008 -0.00005 -0.00033 0.00024 0.00020 0.00050 0.00046 0.00032 0.00028 -0.00037 -0.00022 0.00017 -0.00020 -0.00004 0.00034 2.65558 2.68985 2.63124 2.81923 1.98105 1.91833 2.76919 2.98136 1.85230 3.41335 1.85407 3.44873 1.87224 1.82464 3.27041 1.86725 1.85054 3.33836 3.44599 1.83961 1.83091 1.86658 1.82339 3.29993 1.83288 1.84759 3.49653 1.83428 1.82469 1.90662 1.94379 1.87763 1.90493 1.92919 1.90176 2.03426 2.02545 1.85806 1.81227 2.03022 1.86851 1.76266 1.82483 1.87000 1.81609 1.81448 1.70424 1.76977 1.81309 1.66238 1.60774 1.90474 2.19250 1.71649 2.11911 1.86192 1.72987 1.97746 1.79957 1.67339 1.68845 2.20699 1.74478 2.19085 1.85310 3.07847 2.97322 2.99014 2.95216 2.94150 2.98883 2.80825 2.94278 2.85649 3.06009 3.18327 3.11075 3.17251 3.29845 2.92862 3.23379 3.04758 3.12105 0.63719 2.84755 -1.44320 0.76716 2.74674 -1.32609 -0.44392 1.63550 1.79509 -2.40868 1.95808 0.02405 -0.31198 -2.24600 -1.55891 0.26159 2.57740 -1.88528 -1.43297 0.40256 0.43197 2.26750 1.27857 -0.46708 -2.41379 -0.51727 -2.26293 2.07355 1.72510 0.00253 -2.25895 -0.01744 -1.74002 2.28169 -0.05066 1.85624 -2.41692 -1.73450 0.17240 2.18242 1.34827 -0.51331 -0.26601 -2.12759 -2.44796 1.97364 0.42731 2.12263 -2.13702 -1.33896 0.35636 2.37989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000015 0.001332 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.028738e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 12 12 13 15 16 18 20 20 21 23 23 25 26 26 2 3 4 5 6 7 12 10 16 20 18 20 11 14 18 13 15 16 26 17 19 21 22 23 24 25 26 27 28 1.4053 1.4234 1.3924 1.4918 1.0484 1.0151 1.4652 1.5778 0.9802 1.8059 0.9812 1.8248 0.9908 0.9656 1.7303 0.9881 0.9793 1.7666 1.8233 0.9735 0.9689 0.9878 0.9649 1.7461 0.9699 0.9777 1.8504 0.9707 0.9656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 11 8 8 8 9 9 21 21 21 24 15 15 15 25 25 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 11 19 19 9 21 22 21 22 22 24 25 25 25 27 28 27 28 28 109.2394 111.3711 107.5801 109.1423 110.5382 108.9636 116.5675 116.0655 106.477 103.8055 116.3081 107.0591 100.9777 104.5525 107.1393 104.0402 103.9612 97.6771 101.4201 103.8864 95.263 92.1304 109.1313 125.6105 98.353 121.4068 106.686 99.1287 113.2724 103.1048 95.9119 96.7314 126.4547 99.9447 125.5104 106.1775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 10 12 12 20 23 5 5 16 18 10 12 12 20 6 7 8 9 11 13 15 21 25 6 7 8 9 11 13 15 21 12 10 20 20 18 16 26 23 26 12 10 20 20 18 16 26 23 9 8 1 1 1 3 1 1 1 9 8 1 1 1 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 176.3848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3558 171.3568 169.1356 168.5323 171.2303 160.9053 168.6106 163.665 175.3324 182.3964 178.2221 181.807 188.9827 167.801 185.2707 174.5934 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 14 14 6 6 15 15 6 6 6 13 13 13 13 13 13 17 17 17 11 11 11 19 19 19 8 8 9 9 22 22 21 21 21 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 25 27 28 25 27 28 9 21 22 9 21 22 8 21 22 8 21 22 24 25 24 25 24 25 15 27 28 15 27 36.4598 163.1595 -82.7377 43.962 157.3282 -75.972 -25.4601 93.6532 102.8728 -138.0139 112.2237 1.4227 -17.8911 -128.6921 -89.3026 15.0124 147.7299 -107.9551 -82.0712 23.1019 24.7672 129.9402 73.2055 -26.789 -138.3271 -29.6709 -129.6654 118.7965 98.8519 0.1439 -129.4277 -1.0244 -99.7323 130.696 -2.8806 106.375 -138.4435 -99.3748 9.8808 125.0624 77.236 -29.4224 -15.2698 -121.9282 -140.2762 113.0654 24.5041 121.6303 -122.4523 -76.7057 20.4205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0291207598 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:.1118,-1.7797,.8945;1.3821,-2.338,.7843;-.3992,-1.5136,-.377;-.7472,-2.6286,1.5758;.2491,-.5188,1.6982;.9946,.1557,1.3739;-.6231,.014,1.8504;-.1453,2.7916,-.4022;-2.3067,1.1819,-.9021;-1.8459,.8378,2.0362;-2.3196,.7984,1.1631;1.9676,1.1002,.9361;1.4263,1.8979,.7044;-2.4261,.3998,2.6686;2.2923,.741,.0858;.3307,3.1477,.3789;-.2977,3.0488,1.102;-2.9772,.7058,-.3624;-2.8704,-.2196,-.6048;-1.0285,2.0268,-1.7074;-.4793,1.3809,-2.2218;-1.3652,2.6585,-2.3514;.4307,.2492,-3.0545;-.0624,-.5693,-2.9374;1.2454,.117,-2.5312;2.6551,-.1562,-1.4432;2.6244,-1.0808,-1.1718;3.537,-.0339,-1.812; 0.000000 1.391920 0.000000 1.395918 2.280645 0.000000 1.386569 2.290090 2.275440 0.000000 1.501576 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5.727627 2.764676 3.284431 6.582555 1.823327 4.706855 5.054436 5.748906 5.186788 4.653910 3.872482 5.303489 2.802047 3.003775 1.850417 0.000000 3.019317 1.979819 3.346411 4.222361 3.395559 2.912483 4.222237 4.931282 5.392318 5.530710 5.578767 2.930397 3.585451 6.348030 2.163703 5.046245 5.218700 5.650930 4.973126 5.039732 4.258037 5.774173 3.042494 2.945868 2.233071 0.970663 0.000000 4.537105 3.516455 4.719467 5.768311 4.721155 4.018868 5.475120 5.367308 6.243284 6.641837 6.690512 3.471198 4.040618 7.517821 2.519744 5.509453 5.924910 6.689184 6.118041 5.450458 4.645001 6.017277 3.502184 3.811035 2.536151 0.965588 1.548164 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:1.759,-.8169,-.211;2.5925,.3112,-.1242;.872,-.661,-1.3132;2.5,-1.9833,-.3827;.9946,-.9119,1.0666;.697,-.0064,1.5033;.1732,-1.5081,1.0517;-2.6357,.5964,.8159;-2.2881,-.7931,-1.3714;-1.2425,-2.2044,1.0702;-1.5475,-2.1451,.1294;.1483,1.1958,2.1363;-.8206,1.0504,2.008;-1.2568,-3.1385,1.3142;.4114,1.9285,1.5422;-2.4219,.3538,1.7413;-2.1498,-.579,1.6827;-1.8572,-1.6646,-1.5037;-.9367,-1.4404,-1.7065;-2.7951,.9097,-.9554;-1.9882,1.3817,-1.2746;-3.5499,1.3291,-1.3861;-.4019,1.8772,-1.8105;.0352,1.0115,-1.8184;.0982,2.3719,-1.1315;1.2744,2.8383,.2186;1.9732,2.182,.0664;1.7201,3.6906,.3047; 0.6096305 0.4996363 0.4253264 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= 372 371 372 372 372 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 -2.34568300e+00 9.59111935e-01 -7.94968451e-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 0.001988776 0.007995893 0.003427329 0.009300844 -0.003359950 -0.001109374 -0.003469893 0.003711827 -0.008092459 -0.007472992 -0.006656440 0.006045432 0.000042162 0.000483290 0.000304337 -0.002911573 -0.003290362 0.000702896 0.003168552 -0.002584215 -0.001158567 -0.001396593 -0.001164018 -0.002218591 0.001795307 0.001280962 -0.001221886 -0.000443765 0.002506482 0.000887462 -0.000513900 0.000046914 -0.000116707 0.002666843 0.002032317 0.000818016 0.000545020 -0.000092186 0.000042049 -0.001558084 -0.000619671 0.001920130 0.000826731 -0.000735273 -0.002031574 0.001764007 0.002071043 -0.000102025 -0.002029915 0.000339127 0.002882739 -0.002584741 0.001337335 0.000760747 -0.000074297 -0.003564682 -0.000906352 -0.000140103 0.000706302 0.001418915 0.000304823 -0.000035879 -0.000505803 -0.000966086 0.001964713 -0.001806968 -0.000082989 0.001618015 -0.002148321 -0.001881856 -0.003108217 -0.000072424 0.002799276 -0.000358338 0.001707568 -0.001531671 0.002022336 0.000651168 -0.000742716 -0.003557717 0.001400492 0.002598833 0.001010390 -0.001478231 0.009300844 0.002690044 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.560450037207 -936.560450945304 -0.000000908096 -936.560450941067 0.000000004236 -936.560450958056 -0.000000016989 -936.560450958156 -0.000000000100 -936.560450958207 -0.000000000050 -936.560450958 6 9.335162286458e+02 -4.141788163373e+03 1.310412497075e+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) PT51113S Fri May 5 11:44:08 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 0.942748 -0.428921 -0.417712 -0.408187 -0.938590 0.573034 0.584293 0.399738 0.418115 -0.801244 0.455233 -0.825003 0.439362 0.339703 0.405252 -0.680293 0.302047 -0.698413 0.300218 -0.791629 0.455920 0.335613 -0.675248 0.299514 0.393306 -0.641437 0.313569 0.349011 -0.00000 -24.65951 -24.65763 -24.65036 -19.16656 -19.14253 -19.13942 -19.13046 -19.12984 -19.12515 -19.12396 -19.11861 -6.87590 -1.21334 -1.17093 -1.16687 -1.06717 -1.03372 -1.03046 -1.02225 -1.01801 -1.01015 -1.00611 -0.99884 -0.60143 -0.58046 -0.55827 -0.55061 -0.54780 -0.54371 -0.53776 -0.52886 -0.52664 -0.52296 -0.51339 -0.50506 -0.44948 -0.43694 -0.43335 -0.42902 -0.42330 -0.41350 -0.41073 -0.40316 -0.39883 -0.39811 -0.38703 -0.38130 -0.37629 -0.37144 -0.34134 -0.33874 -0.33265 -0.33007 -0.32509 -0.32400 -0.31896 -0.00430 0.02107 0.02586 0.03262 0.05695 0.07363 0.07685 0.08314 0.09062 0.10953 0.11393 0.12325 0.12995 0.13773 0.14038 0.14860 0.15170 0.15876 0.16711 0.17231 0.18231 0.18549 0.19035 0.19789 0.20048 0.20492 0.21364 0.21573 0.22038 0.22550 0.23150 0.23768 0.24157 0.24558 0.24968 0.25247 0.25600 0.26404 0.26634 0.27343 0.27519 0.28032 0.28589 0.29266 0.29640 0.29898 0.30642 0.30784 0.31209 0.31512 0.31604 0.32636 0.35438 0.35823 0.37317 0.39501 0.39829 0.42865 0.43403 0.44252 0.45090 0.45121 0.46710 0.49298 0.49573 0.50122 0.50659 0.52420 0.52586 0.53326 0.53799 0.54736 0.56426 0.57240 0.57590 0.58328 0.59331 0.59736 0.60696 0.62677 0.64342 0.64974 0.67082 0.68137 0.69184 0.70884 0.72406 0.77556 0.92847 0.94111 0.95950 0.96320 0.96907 0.97934 0.98412 0.99446 1.00208 1.01262 1.02409 1.03667 1.04101 1.05290 1.05704 1.06531 1.07462 1.07738 1.08482 1.08838 1.10999 1.12438 1.12954 1.13445 1.17305 1.19065 1.24352 1.25806 1.26592 1.28089 1.29225 1.29688 1.31052 1.31673 1.32302 1.32698 1.33221 1.34430 1.35042 1.36056 1.37219 1.38527 1.39986 1.40790 1.41430 1.42268 1.43074 1.43935 1.44791 1.45516 1.46317 1.46788 1.47690 1.50301 1.51076 1.54010 1.54358 1.55383 1.56693 1.58568 1.59322 1.60826 1.62073 1.64603 1.66226 1.67558 1.69564 1.71566 1.72709 1.75048 1.75490 1.78514 1.79741 1.81834 1.83374 1.85299 1.87509 1.99524 2.01662 2.02828 2.03913 2.05121 2.08610 2.10725 2.15206 2.18392 2.20006 2.22302 2.22719 2.23674 2.27049 2.32429 2.32636 2.33503 2.37255 2.38214 2.39633 2.41746 2.44924 2.48470 2.53685 2.56305 2.59757 2.64610 2.67923 2.69843 2.70194 2.72414 2.72941 2.74234 2.78055 2.82223 2.83450 2.84778 2.89296 2.93333 3.07726 3.08022 3.09431 3.09904 3.11127 3.11922 3.12353 3.13925 3.15066 3.16292 3.16999 3.17483 3.17943 3.20038 3.23306 3.28606 3.30772 3.31421 3.32170 3.33058 3.35609 3.37289 3.38538 3.46682 3.60773 3.67222 3.68756 3.69716 3.71623 3.72683 3.74714 3.77268 3.79445 3.79681 3.80187 3.81979 3.82676 3.83503 3.87923 3.89457 3.90709 3.91429 3.91882 3.93157 3.93758 3.94804 3.95262 3.96534 3.97842 4.08304 4.23321 4.24704 4.38090 4.64477 4.65203 4.99647 5.00630 5.01751 5.03149 5.03397 5.03797 5.05733 5.11936 5.35059 5.40206 5.41905 5.43535 5.44376 5.47238 5.49022 5.55797 5.62495 5.64789 5.65878 5.67101 5.67855 5.70801 5.73430 5.76762 6.31425 6.32720 6.34340 6.39853 6.41728 6.44242 6.49318 6.61509 6.65143 14.54768 49.89667 49.90683 49.91564 49.91819 49.93082 49.93482 49.94857 49.97876 66.82401 66.84119 66.84634 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 1.056783 -0.449869 -0.472494 -0.393017 -0.899206 0.575817 0.549741 0.389785 0.387093 -0.788827 0.399782 -0.794548 0.408185 0.367573 0.398060 -0.713776 0.344112 -0.659303 0.299373 -0.780975 0.410761 0.360064 -0.673646 0.293623 0.376517 -0.683856 0.322567 0.369680 -0.00000 -1.18571723e+00 1.29184843e+00 7.23383406e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0138 3.2836 0.1839 4.4608 -83.1259 -58.4577 -91.0481 13.0166 7.0671 -9.0040 -5.5820 19.0862 -13.5042 13.0166 7.0671 -9.0040 -34.7667 32.9061 -18.2788 9.1329 56.2984 -26.1799 11.8435 -18.7024 34.1943 23.0462 -1476.0195 -806.8935 -917.4951 8.2235 132.9242 180.3381 -44.3399 12.8956 -31.6460 -388.2153 -416.4608 -359.3733 -72.9705 -16.6132 -11.3887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.560451 4.432E-9 3.055E-5 8.5847764,-13.7105539,5.1257776,-7.0987845,-11.3627791,-1.5121358 C01 [X(B1F3H16O8)] 0.4458823 1.3801688 -0.9881061 -0.000016943 -0.000010012 -0.000102838 -0.000037224 -0.000011872 0.000009209 0.000009971 0.000009459 0.000022178 -0.000021968 -0.000007684 -0.000000185 0.000067668 0.000009477 0.000034100 -0.000040452 -0.000024129 -0.000008133 -0.000076524 0.000031799 -0.000005389 0.000045184 0.000024580 0.000022544 -0.000003699 -0.000008572 0.000010211 0.000039518 -0.000058193 -0.000008250 0.000019785 0.000010937 0.000057873 -0.000019063 0.000018041 -0.000024640 0.000049516 -0.000075753 0.000021069 -0.000013512 0.000017954 -0.000019255 0.000015421 0.000005221 -0.000004176 -0.000063748 -0.000016648 0.000014407 0.000064738 0.000017241 -0.000007480 -0.000023565 0.000050389 -0.000019879 0.000018111 0.000004692 -0.000003161 0.000017991 -0.000010125 0.000039188 -0.000032120 0.000049201 -0.000013127 0.000029089 0.000005634 -0.000010096 0.000005073 -0.000009073 0.000048636 -0.000008388 0.000023568 -0.000031686 -0.000001482 0.000005826 -0.000011628 -0.000030121 -0.000019852 -0.000018555 0.000012426 -0.000015559 -0.000003389 -0.000005683 -0.000016546 0.000012450 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:.0874,-1.7752,.6821;1.3485,-2.1766,.2094;-.7459,-1.448,-.4245;-.519,-2.7825,1.4282;.2918,-.5822,1.5541;1.0391,.0915,1.2594;-.5348,-.027,1.7514;-.3856,2.8266,-.3001;-2.3266,1.2276,-1.0155;-1.6926,1.0318,1.9181;-2.2504,.9015,1.1097;1.9867,1.1418,.8776;1.3703,1.888,.6784;-2.2709,.9168,2.6828;2.3588,.8391,.0239;-.013,2.9834,.5929;-.6069,2.4893,1.1852;-2.8381,.5795,-.4856;-2.348,-.2491,-.5953;-1.0956,2.2727,-1.8654;-.5314,1.5538,-2.2404;-1.3438,2.8433,-2.6029;.3025,.0723,-2.6386;-.1409,-.5258,-2.017;1.2318,.0585,-2.3349;2.7803,-.2556,-1.372;2.5415,-1.0904,-.938;3.6584,-.3907,-1.7503; Gaussian 16 GINC-CIBELES2-330 LAMSABHI Optimization 8h2O-BF3/ CONF3 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:.0874,-1.7752,.6821;1.3485,-2.1766,.2094;-.7459,-1.448,-.4245;-.519,-2.7825,1.4282;.2918,-.5822,1.5541;1.0391,.0915,1.2594;-.5348,-.027,1.7514;-.3856,2.8266,-.3001;-2.3266,1.2276,-1.0155;-1.6926,1.0318,1.9181;-2.2504,.9015,1.1097;1.9867,1.1418,.8776;1.3703,1.888,.6784;-2.2709,.9168,2.6828;2.3588,.8391,.0239;-.013,2.9834,.5929;-.6069,2.4893,1.1852;-2.8381,.5795,-.4856;-2.348,-.2491,-.5953;-1.0956,2.2727,-1.8654;-.5314,1.5538,-2.2404;-1.3438,2.8433,-2.6029;.3025,.0723,-2.6386;-.1409,-.5258,-2.017;1.2318,.0585,-2.3349;2.7803,-.2556,-1.372;2.5415,-1.0904,-.938;3.6584,-.3907,-1.7503; Optimization 8h2O-BF3/ CONF3 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/CONF3/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 9 10 10 11 12 12 13 15 16 18 20 20 21 23 23 25 26 26 2 3 4 5 6 7 12 10 16 20 18 20 11 14 18 13 15 16 26 17 19 21 22 23 24 25 26 27 28 1.4053 1.4234 1.3924 1.4918 1.0484 1.0151 1.4652 1.5778 0.9802 1.8059 0.9812 1.8248 0.9908 0.9656 1.7303 0.9881 0.9793 1.7666 1.8233 0.9735 0.9689 0.9878 0.9649 1.7461 0.9699 0.9777 1.8504 0.9707 0.9656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 9 11 8 8 8 9 9 21 21 21 24 15 15 15 25 25 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 11 19 19 9 21 22 21 22 22 24 25 25 25 27 28 27 28 28 109.2394 111.3711 107.5801 109.1423 110.5382 108.9636 116.5675 116.0655 106.477 103.8055 116.3081 107.0591 100.9777 104.5525 107.1393 104.0402 103.9612 97.6771 101.4201 103.8864 95.263 92.1304 109.1313 125.6105 98.353 121.4068 106.686 99.1287 113.2724 103.1048 95.9119 96.7314 126.4547 99.9447 125.5104 106.1775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 10 12 12 20 23 5 5 16 18 10 12 12 20 23 6 7 8 9 11 13 15 21 25 6 7 8 9 11 13 15 21 25 12 10 20 20 18 16 26 23 26 12 10 20 20 18 16 26 23 26 9 8 1 1 1 3 1 1 1 9 8 1 1 1 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.3848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3558 171.3568 169.1356 168.5323 171.2303 160.9053 168.6106 163.665 175.3324 182.3964 178.2221 181.807 188.9827 167.801 185.2707 174.5934 178.8423 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 14 14 6 6 15 15 6 6 6 13 13 13 13 13 13 17 17 17 11 11 11 19 19 19 8 8 9 9 22 22 21 21 21 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 25 27 28 25 27 28 9 21 22 9 21 22 8 21 22 8 21 22 24 25 24 25 24 25 15 27 28 15 27 28 36.4598 163.1595 -82.7377 43.962 157.3282 -75.972 -25.4601 93.6532 102.8728 -138.0139 112.2237 1.4227 -17.8911 -128.6921 -89.3026 15.0124 147.7299 -107.9551 -82.0712 23.1019 24.7672 129.9402 73.2055 -26.789 -138.3271 -29.6709 -129.6654 118.7965 98.8519 0.1439 -129.4277 -1.0244 -99.7323 130.696 -2.8806 106.375 -138.4435 -99.3748 9.8808 125.0624 77.236 -29.4224 -15.2698 -121.9282 -140.2762 113.0654 24.5041 121.6303 -122.4523 -76.7057 20.4205 136.3379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00116 0.00157 0.00184 0.00196 0.00267 0.00286 0.00343 0.00370 0.00443 0.00542 0.00619 0.00676 0.00703 0.00759 0.00765 0.00843 0.00881 0.00966 0.01025 0.01085 0.01147 0.01217 0.01341 0.01391 0.01422 0.01509 0.01534 0.01583 0.01714 0.01746 0.01812 0.01874 0.02030 0.02355 0.02420 0.02622 0.02798 0.02951 0.03748 0.04098 0.04346 0.04753 0.05046 0.05602 0.06246 0.06646 0.06727 0.07048 0.07637 0.09035 0.09504 0.10516 0.13709 0.14676 0.19403 0.20491 0.26864 0.28543 0.31104 0.33899 0.37216 0.39387 0.41523 0.43058 0.43909 0.45521 0.46488 0.46635 0.47604 0.47941 0.50065 0.50247 0.50853 0.52571 0.52612 0.52725 0.55589 Angle between quadratic step and forces= 68.68 degrees. 1 2 3 0.00242672 0.00000468 0.00000000 0.00000377 0.00000232 0.00000232 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 2.65564 2.68981 2.63130 2.81917 1.98116 1.91832 2.76890 2.98156 1.85236 3.41259 1.85412 3.44835 1.87234 1.82465 3.26976 1.86729 1.85057 3.33830 3.44559 1.83959 1.83093 1.86663 1.82339 3.29971 1.83289 1.84758 3.49678 1.83429 1.82470 1.90659 1.94379 1.87763 1.90489 1.92926 1.90177 2.03449 2.02573 1.85837 1.81175 2.02996 1.86853 1.76239 1.82478 1.86993 1.81584 1.81447 1.70479 1.77012 1.81316 1.66265 1.60798 1.90470 2.19232 1.71658 2.11895 1.86202 1.73012 1.97698 1.79952 1.67398 1.68828 2.20705 1.74436 2.19057 1.85315 3.07850 2.97327 2.99074 2.95197 2.94144 2.98853 2.80833 2.94281 2.85649 3.06013 3.18342 3.11056 3.17313 3.29837 2.92868 3.23358 3.04723 3.12139 0.63634 2.84767 -1.44405 0.76728 2.74590 -1.32596 -0.44436 1.63456 1.79547 -2.40880 1.95867 0.02483 -0.31226 -2.24610 -1.55862 0.26202 2.57837 -1.88417 -1.43241 0.40320 0.43227 2.26788 1.27768 -0.46756 -2.41426 -0.51786 -2.26309 2.07339 1.72529 0.00251 -2.25894 -0.01788 -1.74066 2.28108 -0.05028 1.85659 -2.41629 -1.73442 0.17245 2.18275 1.34802 -0.51352 -0.26651 -2.12805 -2.44828 1.97336 0.42768 2.12285 -2.13720 -1.33877 0.35641 2.37955 -0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00001 -0.00006 -0.00001 0.00002 -0.00001 -0.00005 0.00002 -0.00004 0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00011 0.00006 0.00030 -0.00085 0.00058 0.00230 -0.00303 -0.00012 0.00101 -0.00012 0.00098 -0.00017 -0.00000 0.00138 -0.00039 -0.00002 0.00286 0.00028 -0.00014 0.00008 -0.00017 0.00002 0.00091 -0.00008 -0.00007 0.00015 -0.00005 -0.00001 0.00011 0.00014 0.00006 0.00002 0.00002 -0.00034 -0.00045 -0.00037 0.00003 0.00061 0.00185 -0.00018 0.00008 0.00014 0.00029 -0.00010 0.00022 -0.00100 0.00009 -0.00012 -0.00124 0.00083 -0.00194 0.00031 -0.00023 0.00123 -0.00041 -0.00008 0.00406 0.00008 -0.00414 0.00129 -0.00237 0.00345 0.00320 -0.00003 0.00056 -0.00008 -0.00111 -0.00037 -0.00088 0.00040 -0.00036 -0.00088 -0.00046 0.00015 -0.00021 -0.00022 0.00035 -0.00003 -0.00140 0.00197 0.00015 -0.00088 0.00347 0.00271 0.00330 0.00253 0.00348 0.00272 -0.00031 0.00101 -0.00116 0.00016 -0.00040 -0.00087 0.00024 -0.00023 -0.00190 -0.00228 -0.00422 -0.00459 -0.00139 -0.00149 -0.00116 -0.00126 0.00308 -0.00042 -0.00028 0.00284 -0.00066 -0.00053 -0.00141 -0.00123 0.00141 -0.00017 0.00001 0.00265 0.00123 -0.00067 -0.00083 0.00259 0.00069 0.00052 0.00262 0.00180 0.00202 0.00120 0.00093 0.00012 -0.00279 -0.00159 0.00311 -0.00319 -0.00199 0.00272 -0.00027 -0.00011 0.00006 0.00030 -0.00085 0.00058 0.00230 -0.00303 -0.00012 0.00101 -0.00012 0.00098 -0.00017 -0.00000 0.00138 -0.00039 -0.00002 0.00286 0.00028 -0.00014 0.00008 -0.00017 0.00002 0.00091 -0.00008 -0.00007 0.00015 -0.00005 -0.00001 0.00011 0.00014 0.00006 0.00002 0.00002 -0.00034 -0.00045 -0.00037 0.00003 0.00061 0.00185 -0.00018 0.00008 0.00014 0.00029 -0.00010 0.00022 -0.00100 0.00009 -0.00012 -0.00124 0.00083 -0.00195 0.00031 -0.00023 0.00123 -0.00041 -0.00008 0.00406 0.00008 -0.00414 0.00129 -0.00236 0.00345 0.00318 -0.00004 0.00056 -0.00008 -0.00111 -0.00037 -0.00088 0.00040 -0.00036 -0.00088 -0.00046 0.00015 -0.00021 -0.00022 0.00035 -0.00003 -0.00140 0.00197 0.00015 -0.00088 0.00347 0.00271 0.00330 0.00253 0.00348 0.00272 -0.00031 0.00101 -0.00116 0.00016 -0.00040 -0.00087 0.00024 -0.00023 -0.00190 -0.00228 -0.00422 -0.00459 -0.00139 -0.00149 -0.00116 -0.00126 0.00308 -0.00041 -0.00027 0.00283 -0.00066 -0.00052 -0.00141 -0.00123 0.00141 -0.00017 0.00000 0.00265 0.00123 -0.00067 -0.00083 0.00259 0.00069 0.00052 0.00262 0.00180 0.00202 0.00120 0.00093 0.00012 -0.00279 -0.00160 0.00312 -0.00319 -0.00199 0.00273 2.65537 2.68970 2.63136 2.81947 1.98031 1.91889 2.77120 2.97853 1.85224 3.41360 1.85400 3.44932 1.87217 1.82465 3.27114 1.86690 1.85055 3.34116 3.44587 1.83945 1.83101 1.86646 1.82342 3.30061 1.83281 1.84751 3.49693 1.83424 1.82468 1.90669 1.94393 1.87768 1.90491 1.92927 1.90144 2.03404 2.02535 1.85840 1.81236 2.03181 1.86835 1.76248 1.82492 1.87022 1.81574 1.81469 1.70379 1.77020 1.81304 1.66141 1.60881 1.90275 2.19263 1.71636 2.12018 1.86162 1.73004 1.98104 1.79960 1.66984 1.68957 2.20469 1.74781 2.19375 1.85310 3.07905 2.97319 2.98963 2.95160 2.94056 2.98893 2.80797 2.94193 2.85603 3.06028 3.18321 3.11034 3.17348 3.29834 2.92728 3.23555 3.04738 3.12050 0.63982 2.85038 -1.44075 0.76982 2.74938 -1.32324 -0.44467 1.63557 1.79430 -2.40864 1.95827 0.02396 -0.31202 -2.24633 -1.56053 0.25973 2.57416 -1.88877 -1.43381 0.40172 0.43111 2.26663 1.28076 -0.46797 -2.41454 -0.51502 -2.26375 2.07287 1.72388 0.00128 -2.25753 -0.01805 -1.74065 2.28372 -0.04904 1.85593 -2.41712 -1.73183 0.17314 2.18327 1.35064 -0.51172 -0.26449 -2.12685 -2.44735 1.97348 0.42488 2.12125 -2.13407 -1.34196 0.35441 2.38227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000015 0.007370 0.002426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.625308e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 961.3198380727 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) -0.0315793236 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.405305 0.000000 1.423385 2.306331 0.000000 1.392424 2.310813 2.294493 0.000000 1.491840 2.338143 2.396156 2.348301 0.000000 2.173411 2.518423 2.896896 3.273490 1.048384 0.000000 2.141712 3.247365 2.607416 2.774417 1.015129 1.653269 0.000000 4.729198 5.319659 4.291596 5.870808 3.939140 3.455823 3.517664 0.000000 4.210265 5.157068 3.163374 5.031899 4.090795 4.218301 3.527127 2.614574 0.000000 3.546214 4.739396 3.540309 4.020707 2.583698 2.963184 1.577776 3.138495 3.007774 0.000000 3.579491 4.820471 3.183923 4.082954 2.976854 3.391075 2.053566 3.028403 2.151474 0.990801 0.000000 3.486399 3.444703 3.983748 4.688468 2.510470 1.465237 2.913352 3.139003 4.711256 3.825201 4.250267 0.000000 3.881408 4.091657 4.101726 5.093618 2.834043 1.916958 2.906539 2.218500 4.119801 3.413430 3.777424 0.988126 0.000000 4.100124 5.365280 4.192030 4.281059 3.176191 3.696358 2.184505 4.012398 3.711801 0.965563 1.573308 4.629918 4.268365 0.000000 3.525234 3.185862 3.882162 4.834189 2.938357 1.956267 3.479552 3.403922 4.814965 4.476507 4.735764 0.979279 1.582942 5.339422 0.000000 4.760497 5.350335 4.605386 5.847952 3.705403 3.148677 3.267519 0.980226 3.319992 2.895851 3.099583 2.733343 1.766551 3.706268 3.247611 0.000000 4.349907 5.152352 4.255985 5.278123 3.221489 2.909385 2.580238 1.539131 3.064735 1.959673 2.286519 2.938903 2.127865 2.735767 3.587089 0.973469 0.000000 3.932748 5.060278 2.914059 4.510354 3.912311 4.279700 3.267580 3.331490 0.981157 2.700823 1.730284 5.045137 4.558295 3.236352 5.228246 3.863032 3.378962 0.000000 3.145131 4.245788 2.008301 3.722596 3.420447 3.876625 2.973880 3.660306 1.535483 2.896096 2.059169 4.784729 4.473841 3.480076 4.870426 4.160834 3.701407 0.968886 0.000000 4.926992 5.484069 4.005309 6.060962 4.665693 4.367991 4.322586 1.805865 1.824786 4.026369 3.473519 4.278309 3.563711 4.889398 4.190158 2.778561 3.097138 2.794195 3.088878 0.000000 4.472876 4.842712 3.514915 5.679979 4.431560 4.105336 4.293452 2.325097 2.197556 4.349065 3.821480 4.029026 3.499729 5.260178 3.740478 3.215594 3.551890 3.057724 3.042487 0.987779 0.000000 5.845535 6.352709 4.849567 6.969874 5.629385 5.307368 5.277609 2.494267 2.468998 4.882926 4.286735 5.108957 4.364204 5.701720 4.962442 3.464653 3.875345 3.441085 3.821209 0.964899 1.566545 0.000000 3.806145 3.776619 2.883202 5.036205 4.243512 3.967048 4.470274 3.678094 3.298682 5.066079 4.610290 4.042825 3.929363 5.971001 3.450370 4.360800 4.614205 3.841415 3.362089 2.719269 1.746130 3.223362 0.000000 2.982992 3.146484 1.937142 4.135785 3.597649 3.536677 3.821608 3.774372 2.975624 4.507639 4.032734 3.960611 3.921149 5.357741 3.503770 4.375132 4.422897 3.292664 2.639866 2.960725 2.127701 3.625021 0.969924 0.000000 3.711404 3.388643 3.135355 5.029618 4.051987 3.599652 4.452679 3.797240 3.971085 5.252426 4.970074 3.473370 3.528021 6.179217 2.728294 4.321660 4.656326 4.500615 3.991933 3.246533 2.313849 3.802709 0.977699 1.525341 0.000000 3.712173 2.870727 3.841071 5.011095 3.855009 3.174329 4.560458 4.546663 5.329873 5.699945 5.727627 2.764676 3.284431 6.582555 1.823327 4.706855 5.054436 5.748906 5.186788 4.653910 3.872482 5.303489 2.802047 3.003775 1.850417 0.000000 3.019317 1.979819 3.346411 4.222361 3.395559 2.912483 4.222237 4.931282 5.392318 5.530710 5.578767 2.930397 3.585451 6.348030 2.163703 5.046245 5.218700 5.650930 4.973126 5.039732 4.258037 5.774173 3.042494 2.945868 2.233071 0.970663 0.000000 4.537105 3.516455 4.719467 5.768311 4.721155 4.018868 5.475120 5.367308 6.243284 6.641837 6.690512 3.471198 4.040618 7.517821 2.519744 5.509453 5.924910 6.689184 6.118041 5.450458 4.645001 6.017277 3.502184 3.811035 2.536151 0.965588 1.548164 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:1.759,-.8169,-.211;2.5925,.3112,-.1242;.872,-.661,-1.3132;2.5,-1.9833,-.3827;.9946,-.9119,1.0666;.697,-.0064,1.5033;.1732,-1.5081,1.0517;-2.6357,.5964,.8159;-2.2881,-.7931,-1.3714;-1.2425,-2.2044,1.0702;-1.5475,-2.1451,.1294;.1483,1.1958,2.1363;-.8206,1.0504,2.008;-1.2568,-3.1385,1.3142;.4114,1.9285,1.5422;-2.4219,.3538,1.7413;-2.1498,-.579,1.6827;-1.8572,-1.6646,-1.5037;-.9367,-1.4404,-1.7065;-2.7951,.9097,-.9554;-1.9882,1.3817,-1.2746;-3.5499,1.3291,-1.3861;-.4019,1.8772,-1.8105;.0352,1.0115,-1.8184;.0982,2.3719,-1.1315;1.2744,2.8383,.2186;1.9732,2.182,.0664;1.7201,3.6906,.3047; 0.6096305 0.4996363 0.4253264 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 -936.560450958210 -936.560450958 1 9.335162256390e+02 -4.141788164416e+03 1.310412501124e+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= 880000000 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= 3.94D+01 1.07D+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= 1.70D+00 1.33D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.90D-02 1.91D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.76D-05 8.10D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.98D-07 3.92D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.18D-10 1.24D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.99D-13 4.44D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.85D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.429 1.576 107.805 0.034 0.278 101.226 99.958 0.860 102.824 0.609 0.065 93.943 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16119.500S Fri May 5 12:17:44 2023 -24.65951 -24.65763 -24.65036 -19.16656 -19.14253 -19.13942 -19.13046 -19.12984 -19.12515 -19.12396 -19.11861 -6.87590 -1.21334 -1.17093 -1.16687 -1.06717 -1.03372 -1.03046 -1.02225 -1.01801 -1.01015 -1.00611 -0.99884 -0.60143 -0.58046 -0.55827 -0.55061 -0.54780 -0.54371 -0.53776 -0.52886 -0.52664 -0.52296 -0.51339 -0.50506 -0.44948 -0.43694 -0.43335 -0.42902 -0.42330 -0.41350 -0.41073 -0.40316 -0.39883 -0.39811 -0.38703 -0.38130 -0.37629 -0.37144 -0.34134 -0.33874 -0.33265 -0.33007 -0.32509 -0.32400 -0.31896 -0.00430 0.02107 0.02586 0.03262 0.05695 0.07363 0.07685 0.08314 0.09062 0.10953 0.11393 0.12325 0.12995 0.13773 0.14038 0.14860 0.15170 0.15876 0.16711 0.17231 0.18231 0.18549 0.19035 0.19789 0.20048 0.20492 0.21364 0.21573 0.22038 0.22550 0.23150 0.23768 0.24157 0.24558 0.24968 0.25247 0.25600 0.26404 0.26634 0.27343 0.27519 0.28032 0.28589 0.29266 0.29640 0.29898 0.30642 0.30784 0.31209 0.31512 0.31604 0.32636 0.35438 0.35823 0.37317 0.39501 0.39829 0.42865 0.43403 0.44252 0.45090 0.45121 0.46710 0.49298 0.49573 0.50122 0.50659 0.52420 0.52586 0.53326 0.53799 0.54736 0.56426 0.57240 0.57590 0.58328 0.59331 0.59736 0.60696 0.62677 0.64342 0.64974 0.67082 0.68137 0.69184 0.70884 0.72406 0.77556 0.92847 0.94111 0.95950 0.96320 0.96907 0.97934 0.98412 0.99446 1.00208 1.01262 1.02409 1.03667 1.04101 1.05290 1.05704 1.06531 1.07462 1.07738 1.08482 1.08838 1.10999 1.12438 1.12954 1.13445 1.17305 1.19065 1.24352 1.25806 1.26592 1.28089 1.29225 1.29688 1.31052 1.31673 1.32302 1.32698 1.33221 1.34430 1.35042 1.36056 1.37219 1.38527 1.39986 1.40790 1.41430 1.42268 1.43074 1.43935 1.44791 1.45516 1.46317 1.46788 1.47690 1.50301 1.51076 1.54010 1.54358 1.55383 1.56693 1.58568 1.59322 1.60826 1.62073 1.64603 1.66226 1.67558 1.69564 1.71566 1.72709 1.75048 1.75490 1.78514 1.79741 1.81834 1.83374 1.85299 1.87509 1.99524 2.01662 2.02828 2.03913 2.05121 2.08610 2.10725 2.15206 2.18392 2.20006 2.22302 2.22719 2.23674 2.27049 2.32429 2.32636 2.33503 2.37255 2.38214 2.39633 2.41746 2.44924 2.48470 2.53685 2.56305 2.59757 2.64610 2.67923 2.69843 2.70194 2.72414 2.72941 2.74234 2.78055 2.82223 2.83450 2.84778 2.89296 2.93333 3.07726 3.08022 3.09431 3.09904 3.11127 3.11922 3.12353 3.13925 3.15066 3.16292 3.16999 3.17483 3.17943 3.20038 3.23306 3.28606 3.30772 3.31421 3.32170 3.33058 3.35609 3.37289 3.38538 3.46682 3.60773 3.67222 3.68756 3.69716 3.71623 3.72683 3.74714 3.77268 3.79445 3.79681 3.80187 3.81979 3.82676 3.83503 3.87923 3.89457 3.90709 3.91429 3.91882 3.93157 3.93758 3.94804 3.95262 3.96534 3.97842 4.08304 4.23321 4.24704 4.38090 4.64477 4.65203 4.99647 5.00630 5.01751 5.03149 5.03397 5.03797 5.05733 5.11936 5.35059 5.40206 5.41905 5.43535 5.44376 5.47238 5.49022 5.55797 5.62495 5.64789 5.65878 5.67101 5.67855 5.70801 5.73430 5.76762 6.31425 6.32720 6.34340 6.39853 6.41728 6.44242 6.49318 6.61509 6.65143 14.54768 49.89667 49.90683 49.91564 49.91819 49.93082 49.93482 49.94857 49.97876 66.82401 66.84119 66.84634 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 1.056783 -0.449869 -0.472494 -0.393017 -0.899205 0.575817 0.549741 0.389785 0.387093 -0.788827 0.399782 -0.794548 0.408185 0.367573 0.398060 -0.713776 0.344111 -0.659303 0.299373 -0.780975 0.410761 0.360064 -0.673646 0.293623 0.376517 -0.683856 0.322567 0.369680 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 1.056783 -0.449869 -0.472494 -0.393017 0.226353 -0.021472 0.011697 0.020121 0.027163 -0.010151 -0.003505 0.008391 -0.00000 -1.18571720e+00 1.29184841e+00 7.23384066e-02 1.06429215e+02 1.57575616e+00 1.07804716e+02 3.44232177e-02 2.77592472e-01 1.01225632e+02 -15.4311 -6.6071 -0.0001 0.0009 0.0011 16.3369 37.2047 46.9768 49.6304 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 36.8605 46.5465 49.4894 65.0982 67.8991 71.8768 92.7784 104.2689 110.6757 115.7820 131.3257 148.3601 167.3246 177.6302 188.3897 207.7702 216.9040 229.8309 251.3282 252.8480 257.1269 267.2936 270.1918 315.6608 323.7772 336.7571 359.7246 368.9265 399.1052 418.7717 445.1905 471.4932 488.1759 492.1141 506.3154 507.4799 522.8406 525.5011 564.6159 615.4968 619.9020 705.6732 716.4599 738.8051 774.9666 808.7443 817.3176 866.8822 929.5952 977.6570 1000.0959 1039.8785 1169.3442 1308.8024 1584.5383 1593.7528 1599.3242 1624.0626 1647.5007 1648.3687 1654.6644 1759.9020 2223.9735 2820.2705 3275.5049 3320.9271 3335.7594 3475.9696 3510.9114 3520.3177 3557.6552 3650.2951 3716.7364 3738.4697 3761.4260 3824.6797 3832.0854 3839.7321 7.7497 6.8113 6.3099 6.9404 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.560451 1.146E-9 3.055E-5 0.2100026 0.2333299 -936.3271211 -936.3261769 -936.4017852 8.5847745,-13.7105524,5.1257779,-7.0987835,-11.3627795,-1.5121365 C01 [X(B1F3H16O8)] 0.4458824 1.3801688 -0.988106 2.2736421 0.0422202 0.033507 0.0226301 2.4625396 0.0130798 0.0346101 0.019275 2.3343563 -1.2019807 0.1638363 0.2631418 0.1488936 -0.7067205 -0.0411202 0.2698595 -0.0534949 -0.7068834 -0.9069701 0.1206954 -0.3244209 0.1244328 -0.724859 0.1768919 -0.3157358 0.1816309 -1.1550709 -0.7159612 -0.2524714 0.1580029 -0.2348054 -1.0315196 0.2803596 0.1580324 0.2848424 -0.790706 -1.4076308 -0.1653186 0.1873153 -0.1406492 -1.6138351 -0.2053041 0.180812 -0.2188183 -0.940697 1.0827841 0.7295867 -0.227034 0.6965601 1.0411639 -0.2685403 -0.2393649 -0.302337 0.4793535 1.088536 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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 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:.0874,-1.7752,.6821;1.3485,-2.1766,.2094;-.7459,-1.448,-.4245;-.519,-2.7825,1.4282;.2918,-.5822,1.5541;1.0391,.0915,1.2594;-.5348,-.027,1.7514;-.3856,2.8266,-.3001;-2.3266,1.2276,-1.0155;-1.6926,1.0318,1.9181;-2.2504,.9015,1.1097;1.9867,1.1418,.8776;1.3703,1.888,.6784;-2.2709,.9168,2.6828;2.3588,.8391,.0239;-.013,2.9834,.5929;-.6069,2.4893,1.1852;-2.8381,.5795,-.4856;-2.348,-.2491,-.5953;-1.0956,2.2727,-1.8654;-.5314,1.5538,-2.2404;-1.3438,2.8433,-2.6029;.3025,.0723,-2.6386;-.1409,-.5258,-2.017;1.2318,.0585,-2.3349;2.7803,-.2556,-1.372;2.5415,-1.0904,-.938;3.6584,-.3907,-1.7503; 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=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/ CONF3 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 56 961.3198380727 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) -0.0315793236 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405305 0.000000 1.423385 2.306331 0.000000 1.392424 2.310813 2.294493 0.000000 1.491840 2.338143 2.396156 2.348301 0.000000 2.173411 2.518423 2.896896 3.273490 1.048384 0.000000 2.141712 3.247365 2.607416 2.774417 1.015129 1.653269 0.000000 4.729198 5.319659 4.291596 5.870808 3.939140 3.455823 3.517664 0.000000 4.210265 5.157068 3.163374 5.031899 4.090795 4.218301 3.527127 2.614574 0.000000 3.546214 4.739396 3.540309 4.020707 2.583698 2.963184 1.577776 3.138495 3.007774 0.000000 3.579491 4.820471 3.183923 4.082954 2.976854 3.391075 2.053566 3.028403 2.151474 0.990801 0.000000 3.486399 3.444703 3.983748 4.688468 2.510470 1.465237 2.913352 3.139003 4.711256 3.825201 4.250267 0.000000 3.881408 4.091657 4.101726 5.093618 2.834043 1.916958 2.906539 2.218500 4.119801 3.413430 3.777424 0.988126 0.000000 4.100124 5.365280 4.192030 4.281059 3.176191 3.696358 2.184505 4.012398 3.711801 0.965563 1.573308 4.629918 4.268365 0.000000 3.525234 3.185862 3.882162 4.834189 2.938357 1.956267 3.479552 3.403922 4.814965 4.476507 4.735764 0.979279 1.582942 5.339422 0.000000 4.760497 5.350335 4.605386 5.847952 3.705403 3.148677 3.267519 0.980226 3.319992 2.895851 3.099583 2.733343 1.766551 3.706268 3.247611 0.000000 4.349907 5.152352 4.255985 5.278123 3.221489 2.909385 2.580238 1.539131 3.064735 1.959673 2.286519 2.938903 2.127865 2.735767 3.587089 0.973469 0.000000 3.932748 5.060278 2.914059 4.510354 3.912311 4.279700 3.267580 3.331490 0.981157 2.700823 1.730284 5.045137 4.558295 3.236352 5.228246 3.863032 3.378962 0.000000 3.145131 4.245788 2.008301 3.722596 3.420447 3.876625 2.973880 3.660306 1.535483 2.896096 2.059169 4.784729 4.473841 3.480076 4.870426 4.160834 3.701407 0.968886 0.000000 4.926992 5.484069 4.005309 6.060962 4.665693 4.367991 4.322586 1.805865 1.824786 4.026369 3.473519 4.278309 3.563711 4.889398 4.190158 2.778561 3.097138 2.794195 3.088878 0.000000 4.472876 4.842712 3.514915 5.679979 4.431560 4.105336 4.293452 2.325097 2.197556 4.349065 3.821480 4.029026 3.499729 5.260178 3.740478 3.215594 3.551890 3.057724 3.042487 0.987779 0.000000 5.845535 6.352709 4.849567 6.969874 5.629385 5.307368 5.277609 2.494267 2.468998 4.882926 4.286735 5.108957 4.364204 5.701720 4.962442 3.464653 3.875345 3.441085 3.821209 0.964899 1.566545 0.000000 3.806145 3.776619 2.883202 5.036205 4.243512 3.967048 4.470274 3.678094 3.298682 5.066079 4.610290 4.042825 3.929363 5.971001 3.450370 4.360800 4.614205 3.841415 3.362089 2.719269 1.746130 3.223362 0.000000 2.982992 3.146484 1.937142 4.135785 3.597649 3.536677 3.821608 3.774372 2.975624 4.507639 4.032734 3.960611 3.921149 5.357741 3.503770 4.375132 4.422897 3.292664 2.639866 2.960725 2.127701 3.625021 0.969924 0.000000 3.711404 3.388643 3.135355 5.029618 4.051987 3.599652 4.452679 3.797240 3.971085 5.252426 4.970074 3.473370 3.528021 6.179217 2.728294 4.321660 4.656326 4.500615 3.991933 3.246533 2.313849 3.802709 0.977699 1.525341 0.000000 3.712173 2.870727 3.841071 5.011095 3.855009 3.174329 4.560458 4.546663 5.329873 5.699945 5.727627 2.764676 3.284431 6.582555 1.823327 4.706855 5.054436 5.748906 5.186788 4.653910 3.872482 5.303489 2.802047 3.003775 1.850417 0.000000 3.019317 1.979819 3.346411 4.222361 3.395559 2.912483 4.222237 4.931282 5.392318 5.530710 5.578767 2.930397 3.585451 6.348030 2.163703 5.046245 5.218700 5.650930 4.973126 5.039732 4.258037 5.774173 3.042494 2.945868 2.233071 0.970663 0.000000 4.537105 3.516455 4.719467 5.768311 4.721155 4.018868 5.475120 5.367308 6.243284 6.641837 6.690512 3.471198 4.040618 7.517821 2.519744 5.509453 5.924910 6.689184 6.118041 5.450458 4.645001 6.017277 3.502184 3.811035 2.536151 0.965588 1.548164 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:1.759,-.8169,-.211;2.5925,.3112,-.1242;.872,-.661,-1.3132;2.5,-1.9833,-.3827;.9946,-.9119,1.0666;.697,-.0064,1.5033;.1732,-1.5081,1.0517;-2.6357,.5964,.8159;-2.2881,-.7931,-1.3714;-1.2425,-2.2044,1.0702;-1.5475,-2.1451,.1294;.1483,1.1958,2.1363;-.8206,1.0504,2.008;-1.2568,-3.1385,1.3142;.4114,1.9285,1.5422;-2.4219,.3538,1.7413;-2.1498,-.579,1.6827;-1.8572,-1.6646,-1.5037;-.9367,-1.4404,-1.7065;-2.7951,.9097,-.9554;-1.9882,1.3817,-1.2746;-3.5499,1.3291,-1.3861;-.4019,1.8772,-1.8105;.0352,1.0115,-1.8184;.0982,2.3719,-1.1315;1.2744,2.8383,.2186;1.9732,2.182,.0664;1.7201,3.6906,.3047; 0.6096305 0.4996363 0.4253264 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 -936.560450958156 -936.560450958 1 9.335162301541e+02 -4.141788167248e+03 1.310412499442e+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. PT219.500S Fri May 5 12:18:13 2023 -24.65951 -24.65763 -24.65036 -19.16656 -19.14253 -19.13942 -19.13046 -19.12984 -19.12515 -19.12396 -19.11861 -6.87590 -1.21334 -1.17093 -1.16687 -1.06717 -1.03372 -1.03046 -1.02225 -1.01801 -1.01015 -1.00611 -0.99884 -0.60143 -0.58046 -0.55827 -0.55061 -0.54780 -0.54371 -0.53776 -0.52886 -0.52664 -0.52296 -0.51339 -0.50506 -0.44948 -0.43694 -0.43335 -0.42902 -0.42330 -0.41350 -0.41073 -0.40316 -0.39883 -0.39811 -0.38703 -0.38130 -0.37629 -0.37144 -0.34134 -0.33874 -0.33265 -0.33007 -0.32509 -0.32400 -0.31896 -0.00430 0.02107 0.02586 0.03262 0.05695 0.07363 0.07685 0.08314 0.09062 0.10953 0.11393 0.12325 0.12995 0.13773 0.14038 0.14860 0.15170 0.15876 0.16711 0.17231 0.18231 0.18549 0.19035 0.19789 0.20048 0.20492 0.21364 0.21573 0.22038 0.22550 0.23150 0.23768 0.24157 0.24558 0.24968 0.25247 0.25600 0.26404 0.26634 0.27343 0.27519 0.28032 0.28589 0.29266 0.29640 0.29898 0.30642 0.30784 0.31209 0.31512 0.31604 0.32636 0.35438 0.35823 0.37317 0.39501 0.39829 0.42865 0.43403 0.44252 0.45090 0.45121 0.46710 0.49298 0.49573 0.50122 0.50659 0.52420 0.52586 0.53326 0.53799 0.54736 0.56426 0.57240 0.57590 0.58328 0.59331 0.59736 0.60696 0.62677 0.64342 0.64974 0.67082 0.68137 0.69184 0.70884 0.72406 0.77556 0.92847 0.94111 0.95950 0.96320 0.96907 0.97934 0.98412 0.99446 1.00208 1.01262 1.02409 1.03667 1.04101 1.05290 1.05704 1.06531 1.07462 1.07738 1.08482 1.08838 1.10999 1.12438 1.12954 1.13445 1.17305 1.19065 1.24352 1.25806 1.26592 1.28089 1.29225 1.29688 1.31052 1.31673 1.32302 1.32698 1.33221 1.34430 1.35042 1.36056 1.37219 1.38527 1.39986 1.40790 1.41430 1.42268 1.43074 1.43935 1.44791 1.45516 1.46317 1.46788 1.47690 1.50301 1.51076 1.54010 1.54358 1.55383 1.56693 1.58568 1.59322 1.60826 1.62073 1.64603 1.66226 1.67558 1.69564 1.71566 1.72709 1.75048 1.75490 1.78514 1.79741 1.81834 1.83374 1.85299 1.87509 1.99524 2.01662 2.02828 2.03913 2.05121 2.08610 2.10725 2.15206 2.18392 2.20006 2.22302 2.22719 2.23674 2.27049 2.32429 2.32636 2.33503 2.37255 2.38214 2.39633 2.41746 2.44924 2.48470 2.53685 2.56305 2.59757 2.64610 2.67923 2.69843 2.70194 2.72414 2.72941 2.74234 2.78055 2.82223 2.83450 2.84778 2.89296 2.93333 3.07726 3.08022 3.09431 3.09904 3.11127 3.11922 3.12353 3.13925 3.15066 3.16292 3.16999 3.17483 3.17943 3.20038 3.23306 3.28606 3.30772 3.31421 3.32170 3.33058 3.35609 3.37289 3.38538 3.46682 3.60773 3.67222 3.68756 3.69716 3.71623 3.72683 3.74714 3.77268 3.79445 3.79681 3.80187 3.81979 3.82676 3.83503 3.87923 3.89457 3.90709 3.91429 3.91882 3.93157 3.93758 3.94804 3.95262 3.96534 3.97842 4.08304 4.23321 4.24704 4.38090 4.64477 4.65203 4.99647 5.00630 5.01751 5.03149 5.03397 5.03797 5.05733 5.11936 5.35059 5.40206 5.41905 5.43535 5.44376 5.47238 5.49022 5.55797 5.62495 5.64789 5.65878 5.67101 5.67855 5.70801 5.73430 5.76762 6.31425 6.32720 6.34340 6.39853 6.41728 6.44242 6.49318 6.61509 6.65143 14.54768 49.89667 49.90683 49.91564 49.91819 49.93082 49.93482 49.94857 49.97876 66.82401 66.84119 66.84634 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 1.056783 -0.449869 -0.472494 -0.393018 -0.899206 0.575817 0.549741 0.389785 0.387093 -0.788827 0.399782 -0.794548 0.408185 0.367573 0.398060 -0.713776 0.344112 -0.659303 0.299373 -0.780975 0.410761 0.360064 -0.673646 0.293623 0.376517 -0.683856 0.322567 0.369680 -0.00000 -3.0138 3.2836 0.1839 4.4608 -83.1259 -58.4577 -91.0481 13.0166 7.0671 -9.0040 -5.5820 19.0862 -13.5042 13.0166 7.0671 -9.0040 -34.7667 32.9061 -18.2788 9.1329 56.2984 -26.1799 11.8435 -18.7024 34.1943 23.0462 -1476.0194 -806.8935 -917.4952 8.2235 132.9242 180.3381 -44.3399 12.8956 -31.6460 -388.2153 -416.4608 -359.3733 -72.9705 -16.6132 -11.3887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.560451 RMSD=1.554e-09 Dipole=0.4458823,1.3801689,-0.988106 Quadrupole=8.5847772,-13.7105548,5.1257776,-7.0987853,-11.3627788,-1.5121352 PG=C01 [X(B1F3H16O8)] 0 0.0873743087 -1.7752261557 0.6820852728 0 1.3484645945 -2.1766057305 0.2094034033 0 -0.7459242608 -1.4480199723 -0.4245201571 0 -0.5189930885 -2.7824570097 1.4281742825 0 0.2918259722 -0.5821766436 1.5541045423 0 1.03910602 0.0914911806 1.2593974976 0 -0.5348010101 -0.0269801283 1.7514146526 0 -0.3856015136 2.8266125496 -0.3000993016 0 -2.3265826275 1.2276374086 -1.0155472462 0 -1.6926210253 1.0318097716 1.918127832 0 -2.2504109388 0.9014640601 1.1096934617 0 1.986703061 1.1418421767 0.8776345427 0 1.370315701 1.8880204524 0.6784403551 0 -2.270864492 0.9167780613 2.6827944386 0 2.3587716642 0.8391155491 0.0238732651 0 -0.0130068771 2.983376312 0.5928966645 0 -0.6069026806 2.4893388319 1.1852273769 0 -2.8381153096 0.5794787999 -0.485553554 0 -2.3479864037 -0.2490577454 -0.5952856475 0 -1.0956014526 2.2727328737 -1.8654315945 0 -0.5314404635 1.5538348989 -2.2404198334 0 -1.3438045813 2.8433035953 -2.6029100028 0 0.3025148456 0.0723069921 -2.6386190849 0 -0.1409235362 -0.5257520125 -2.016976435 0 1.2317543532 0.0584728235 -2.3349439924 0 2.7803178208 -0.2556286271 -1.3719619808 0 2.5414587631 -1.0903908015 -0.9380215395 0 3.6583706667 -0.3907201217 -1.7502909372 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:.0874,-1.7752,.6821;1.3485,-2.1766,.2094;-.7459,-1.448,-.4245;-.519,-2.7825,1.4282;.2918,-.5822,1.5541;1.0391,.0915,1.2594;-.5348,-.027,1.7514;-.3856,2.8266,-.3001;-2.3266,1.2276,-1.0155;-1.6926,1.0318,1.9181;-2.2504,.9015,1.1097;1.9867,1.1418,.8776;1.3703,1.888,.6784;-2.2709,.9168,2.6828;2.3588,.8391,.0239;-.013,2.9834,.5929;-.6069,2.4893,1.1852;-2.8381,.5795,-.4856;-2.348,-.2491,-.5953;-1.0956,2.2727,-1.8654;-.5314,1.5538,-2.2404;-1.3438,2.8433,-2.6029;.3025,.0723,-2.6386;-.1409,-.5258,-2.017;1.2318,.0585,-2.3349;2.7803,-.2556,-1.372;2.5415,-1.0904,-.938;3.6584,-.3907,-1.7503; 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/ CONF3 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 56 961.3198380727 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) -0.0315793236 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405305 0.000000 1.423385 2.306331 0.000000 1.392424 2.310813 2.294493 0.000000 1.491840 2.338143 2.396156 2.348301 0.000000 2.173411 2.518423 2.896896 3.273490 1.048384 0.000000 2.141712 3.247365 2.607416 2.774417 1.015129 1.653269 0.000000 4.729198 5.319659 4.291596 5.870808 3.939140 3.455823 3.517664 0.000000 4.210265 5.157068 3.163374 5.031899 4.090795 4.218301 3.527127 2.614574 0.000000 3.546214 4.739396 3.540309 4.020707 2.583698 2.963184 1.577776 3.138495 3.007774 0.000000 3.579491 4.820471 3.183923 4.082954 2.976854 3.391075 2.053566 3.028403 2.151474 0.990801 0.000000 3.486399 3.444703 3.983748 4.688468 2.510470 1.465237 2.913352 3.139003 4.711256 3.825201 4.250267 0.000000 3.881408 4.091657 4.101726 5.093618 2.834043 1.916958 2.906539 2.218500 4.119801 3.413430 3.777424 0.988126 0.000000 4.100124 5.365280 4.192030 4.281059 3.176191 3.696358 2.184505 4.012398 3.711801 0.965563 1.573308 4.629918 4.268365 0.000000 3.525234 3.185862 3.882162 4.834189 2.938357 1.956267 3.479552 3.403922 4.814965 4.476507 4.735764 0.979279 1.582942 5.339422 0.000000 4.760497 5.350335 4.605386 5.847952 3.705403 3.148677 3.267519 0.980226 3.319992 2.895851 3.099583 2.733343 1.766551 3.706268 3.247611 0.000000 4.349907 5.152352 4.255985 5.278123 3.221489 2.909385 2.580238 1.539131 3.064735 1.959673 2.286519 2.938903 2.127865 2.735767 3.587089 0.973469 0.000000 3.932748 5.060278 2.914059 4.510354 3.912311 4.279700 3.267580 3.331490 0.981157 2.700823 1.730284 5.045137 4.558295 3.236352 5.228246 3.863032 3.378962 0.000000 3.145131 4.245788 2.008301 3.722596 3.420447 3.876625 2.973880 3.660306 1.535483 2.896096 2.059169 4.784729 4.473841 3.480076 4.870426 4.160834 3.701407 0.968886 0.000000 4.926992 5.484069 4.005309 6.060962 4.665693 4.367991 4.322586 1.805865 1.824786 4.026369 3.473519 4.278309 3.563711 4.889398 4.190158 2.778561 3.097138 2.794195 3.088878 0.000000 4.472876 4.842712 3.514915 5.679979 4.431560 4.105336 4.293452 2.325097 2.197556 4.349065 3.821480 4.029026 3.499729 5.260178 3.740478 3.215594 3.551890 3.057724 3.042487 0.987779 0.000000 5.845535 6.352709 4.849567 6.969874 5.629385 5.307368 5.277609 2.494267 2.468998 4.882926 4.286735 5.108957 4.364204 5.701720 4.962442 3.464653 3.875345 3.441085 3.821209 0.964899 1.566545 0.000000 3.806145 3.776619 2.883202 5.036205 4.243512 3.967048 4.470274 3.678094 3.298682 5.066079 4.610290 4.042825 3.929363 5.971001 3.450370 4.360800 4.614205 3.841415 3.362089 2.719269 1.746130 3.223362 0.000000 2.982992 3.146484 1.937142 4.135785 3.597649 3.536677 3.821608 3.774372 2.975624 4.507639 4.032734 3.960611 3.921149 5.357741 3.503770 4.375132 4.422897 3.292664 2.639866 2.960725 2.127701 3.625021 0.969924 0.000000 3.711404 3.388643 3.135355 5.029618 4.051987 3.599652 4.452679 3.797240 3.971085 5.252426 4.970074 3.473370 3.528021 6.179217 2.728294 4.321660 4.656326 4.500615 3.991933 3.246533 2.313849 3.802709 0.977699 1.525341 0.000000 3.712173 2.870727 3.841071 5.011095 3.855009 3.174329 4.560458 4.546663 5.329873 5.699945 5.727627 2.764676 3.284431 6.582555 1.823327 4.706855 5.054436 5.748906 5.186788 4.653910 3.872482 5.303489 2.802047 3.003775 1.850417 0.000000 3.019317 1.979819 3.346411 4.222361 3.395559 2.912483 4.222237 4.931282 5.392318 5.530710 5.578767 2.930397 3.585451 6.348030 2.163703 5.046245 5.218700 5.650930 4.973126 5.039732 4.258037 5.774173 3.042494 2.945868 2.233071 0.970663 0.000000 4.537105 3.516455 4.719467 5.768311 4.721155 4.018868 5.475120 5.367308 6.243284 6.641837 6.690512 3.471198 4.040618 7.517821 2.519744 5.509453 5.924910 6.689184 6.118041 5.450458 4.645001 6.017277 3.502184 3.811035 2.536151 0.965588 1.548164 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:1.759,-.8169,-.211;2.5925,.3112,-.1242;.872,-.661,-1.3132;2.5,-1.9833,-.3827;.9946,-.9119,1.0666;.697,-.0064,1.5033;.1732,-1.5081,1.0517;-2.6357,.5964,.8159;-2.2881,-.7931,-1.3714;-1.2425,-2.2044,1.0702;-1.5475,-2.1451,.1294;.1483,1.1958,2.1363;-.8206,1.0504,2.008;-1.2568,-3.1385,1.3142;.4114,1.9285,1.5422;-2.4219,.3538,1.7413;-2.1498,-.579,1.6827;-1.8572,-1.6646,-1.5037;-.9367,-1.4404,-1.7065;-2.7951,.9097,-.9554;-1.9882,1.3817,-1.2746;-3.5499,1.3291,-1.3861;-.4019,1.8772,-1.8105;.0352,1.0115,-1.8184;.0982,2.3719,-1.1315;1.2744,2.8383,.2186;1.9732,2.182,.0664;1.7201,3.6906,.3047; 0.6096305 0.4996363 0.4253264 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 -936.560450958156 -936.560450958 1 9.335162301541e+02 -4.141788167248e+03 1.310412499442e+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 7.7955 159.05 0.0033 0.000 55 57 0.24139 56 57 0.63475 56 59 -0.10714 -936.273970620 2 Singlet-A 7.8573 157.79 0.0612 0.000 54 57 0.10886 55 57 0.62253 56 57 -0.25204 3 Singlet-A 7.8893 157.16 0.0367 0.000 54 57 0.66034 54 58 -0.11235 54 59 -0.10168 55 57 -0.12382 4 Singlet-A 8.0561 153.90 0.0460 0.000 53 57 0.66228 53 59 -0.15755 5 Singlet-A 8.1271 152.56 0.0510 0.000 52 57 0.67914 6 Singlet-A 8.2143 150.94 0.0977 0.000 51 57 0.63773 51 58 0.18347 7 Singlet-A 8.3347 148.76 0.0829 0.000 50 57 0.65328 50 58 -0.14425 51 58 0.10549 8 Singlet-A 8.6389 143.52 0.0014 0.000 56 58 0.67475 9 Singlet-A 8.7292 142.03 0.0005 0.000 54 58 0.14025 55 58 0.65940 10 Singlet-A 8.7652 141.45 0.0171 0.000 54 57 0.13121 54 58 0.64153 55 58 -0.11307 56 59 0.14372 11 Singlet-A 8.7817 141.18 0.0076 0.000 54 58 -0.13285 56 57 0.12722 56 58 -0.10817 56 59 0.63864 56 61 -0.13107 12 Singlet-A 8.8786 139.64 0.0179 0.000 53 59 0.14622 53 61 -0.10232 54 59 -0.27419 55 57 0.10892 55 59 0.56178 55 60 0.10872 55 61 -0.11604 13 Singlet-A 8.8966 139.36 0.0273 0.000 52 58 0.22979 53 58 -0.16854 53 59 -0.16046 54 59 0.42796 54 61 -0.10387 55 59 0.28082 56 60 0.22875 14 Singlet-A 8.9132 139.10 0.0120 0.000 49 57 0.10582 52 58 0.48859 54 59 -0.28282 55 59 -0.17634 56 60 0.28617 15 Singlet-A 8.9300 138.84 0.0194 0.000 51 57 0.12440 51 58 -0.14902 52 58 -0.29991 53 58 0.18684 56 60 0.54386 16 Singlet-A 8.9605 138.37 0.0185 0.000 51 58 -0.14879 52 58 0.21198 53 58 0.53992 53 59 0.17275 54 59 0.21972 17 Singlet-A 8.9928 137.87 0.0159 0.000 51 58 0.17189 53 57 0.14274 53 58 -0.17287 53 59 0.50594 53 60 0.10169 53 61 -0.18913 54 59 0.22778 55 59 -0.10090 56 60 0.13378 18 Singlet-A 9.0280 137.33 0.0098 0.000 50 57 -0.13769 51 57 -0.12156 51 58 0.54336 53 58 0.27853 53 59 -0.11792 19 Singlet-A 9.0509 136.99 0.0016 0.000 55 59 -0.14845 55 60 0.65904 20 Singlet-A 9.0700 136.70 0.0049 0.000 49 57 0.13402 50 58 0.15835 54 59 -0.11163 54 60 0.62687 PT10730.100S Fri May 5 12:40:36 2023 -24.65951 -24.65763 -24.65036 -19.16656 -19.14253 -19.13942 -19.13046 -19.12984 -19.12515 -19.12396 -19.11861 -6.87590 -1.21334 -1.17093 -1.16687 -1.06717 -1.03372 -1.03046 -1.02225 -1.01801 -1.01015 -1.00611 -0.99884 -0.60143 -0.58046 -0.55827 -0.55061 -0.54780 -0.54371 -0.53776 -0.52886 -0.52664 -0.52296 -0.51339 -0.50506 -0.44948 -0.43694 -0.43335 -0.42902 -0.42330 -0.41350 -0.41073 -0.40316 -0.39883 -0.39811 -0.38703 -0.38130 -0.37629 -0.37144 -0.34134 -0.33874 -0.33265 -0.33007 -0.32509 -0.32400 -0.31896 -0.00430 0.02107 0.02586 0.03262 0.05695 0.07363 0.07685 0.08314 0.09062 0.10953 0.11393 0.12325 0.12995 0.13773 0.14038 0.14860 0.15170 0.15876 0.16711 0.17231 0.18231 0.18549 0.19035 0.19789 0.20048 0.20492 0.21364 0.21573 0.22038 0.22550 0.23150 0.23768 0.24157 0.24558 0.24968 0.25247 0.25600 0.26404 0.26634 0.27343 0.27519 0.28032 0.28589 0.29266 0.29640 0.29898 0.30642 0.30784 0.31209 0.31512 0.31604 0.32636 0.35438 0.35823 0.37317 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66.84634 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 1.056783 -0.449869 -0.472494 -0.393018 -0.899206 0.575817 0.549741 0.389785 0.387093 -0.788827 0.399782 -0.794548 0.408185 0.367573 0.398060 -0.713776 0.344112 -0.659303 0.299373 -0.780975 0.410761 0.360064 -0.673646 0.293623 0.376517 -0.683856 0.322567 0.369680 -0.00000 -3.0138 3.2836 0.1839 4.4608 -83.1259 -58.4577 -91.0481 13.0166 7.0671 -9.0040 -5.5820 19.0862 -13.5042 13.0166 7.0671 -9.0040 -34.7667 32.9061 -18.2788 9.1329 56.2984 -26.1799 11.8435 -18.7024 34.1943 23.0462 -1476.0194 -806.8935 -917.4952 8.2235 132.9242 180.3381 -44.3399 12.8956 -31.6460 -388.2153 -416.4608 -359.3733 -72.9705 -16.6132 -11.3887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.560451 RMSD=1.554e-09 PG=C01 [X(B1F3H16O8)] 0 0.0873743087 -1.7752261557 0.6820852728 0 1.3484645945 -2.1766057305 0.2094034033 0 -0.7459242608 -1.4480199723 -0.4245201571 0 -0.5189930885 -2.7824570097 1.4281742825 0 0.2918259722 -0.5821766436 1.5541045423 0 1.03910602 0.0914911806 1.2593974976 0 -0.5348010101 -0.0269801283 1.7514146526 0 -0.3856015136 2.8266125496 -0.3000993016 0 -2.3265826275 1.2276374086 -1.0155472462 0 -1.6926210253 1.0318097716 1.918127832 0 -2.2504109388 0.9014640601 1.1096934617 0 1.986703061 1.1418421767 0.8776345427 0 1.370315701 1.8880204524 0.6784403551 0 -2.270864492 0.9167780613 2.6827944386 0 2.3587716642 0.8391155491 0.0238732651 0 -0.0130068771 2.983376312 0.5928966645 0 -0.6069026806 2.4893388319 1.1852273769 0 -2.8381153096 0.5794787999 -0.485553554 0 -2.3479864037 -0.2490577454 -0.5952856475 0 -1.0956014526 2.2727328737 -1.8654315945 0 -0.5314404635 1.5538348989 -2.2404198334 0 -1.3438045813 2.8433035953 -2.6029100028 0 0.3025148456 0.0723069921 -2.6386190849 0 -0.1409235362 -0.5257520125 -2.016976435 0 1.2317543532 0.0584728235 -2.3349439924 0 2.7803178208 -0.2556286271 -1.3719619808 0 2.5414587631 -1.0903908015 -0.9380215395 0 3.6583706667 -0.3907201217 -1.7502909372 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:.0874,-1.7752,.6821;1.3485,-2.1766,.2094;-.7459,-1.448,-.4245;-.519,-2.7825,1.4282;.2918,-.5822,1.5541;1.0391,.0915,1.2594;-.5348,-.027,1.7514;-.3856,2.8266,-.3001;-2.3266,1.2276,-1.0155;-1.6926,1.0318,1.9181;-2.2504,.9015,1.1097;1.9867,1.1418,.8776;1.3703,1.888,.6784;-2.2709,.9168,2.6828;2.3588,.8391,.0239;-.013,2.9834,.5929;-.6069,2.4893,1.1852;-2.8381,.5795,-.4856;-2.348,-.2491,-.5953;-1.0956,2.2727,-1.8654;-.5314,1.5538,-2.2404;-1.3438,2.8433,-2.6029;.3025,.0723,-2.6386;-.1409,-.5258,-2.017;1.2318,.0585,-2.3349;2.7803,-.2556,-1.372;2.5415,-1.0904,-.938;3.6584,-.3907,-1.7503; 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/ CONF3 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 56 961.3198380727 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) -0.0315793236 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405305 0.000000 1.423385 2.306331 0.000000 1.392424 2.310813 2.294493 0.000000 1.491840 2.338143 2.396156 2.348301 0.000000 2.173411 2.518423 2.896896 3.273490 1.048384 0.000000 2.141712 3.247365 2.607416 2.774417 1.015129 1.653269 0.000000 4.729198 5.319659 4.291596 5.870808 3.939140 3.455823 3.517664 0.000000 4.210265 5.157068 3.163374 5.031899 4.090795 4.218301 3.527127 2.614574 0.000000 3.546214 4.739396 3.540309 4.020707 2.583698 2.963184 1.577776 3.138495 3.007774 0.000000 3.579491 4.820471 3.183923 4.082954 2.976854 3.391075 2.053566 3.028403 2.151474 0.990801 0.000000 3.486399 3.444703 3.983748 4.688468 2.510470 1.465237 2.913352 3.139003 4.711256 3.825201 4.250267 0.000000 3.881408 4.091657 4.101726 5.093618 2.834043 1.916958 2.906539 2.218500 4.119801 3.413430 3.777424 0.988126 0.000000 4.100124 5.365280 4.192030 4.281059 3.176191 3.696358 2.184505 4.012398 3.711801 0.965563 1.573308 4.629918 4.268365 0.000000 3.525234 3.185862 3.882162 4.834189 2.938357 1.956267 3.479552 3.403922 4.814965 4.476507 4.735764 0.979279 1.582942 5.339422 0.000000 4.760497 5.350335 4.605386 5.847952 3.705403 3.148677 3.267519 0.980226 3.319992 2.895851 3.099583 2.733343 1.766551 3.706268 3.247611 0.000000 4.349907 5.152352 4.255985 5.278123 3.221489 2.909385 2.580238 1.539131 3.064735 1.959673 2.286519 2.938903 2.127865 2.735767 3.587089 0.973469 0.000000 3.932748 5.060278 2.914059 4.510354 3.912311 4.279700 3.267580 3.331490 0.981157 2.700823 1.730284 5.045137 4.558295 3.236352 5.228246 3.863032 3.378962 0.000000 3.145131 4.245788 2.008301 3.722596 3.420447 3.876625 2.973880 3.660306 1.535483 2.896096 2.059169 4.784729 4.473841 3.480076 4.870426 4.160834 3.701407 0.968886 0.000000 4.926992 5.484069 4.005309 6.060962 4.665693 4.367991 4.322586 1.805865 1.824786 4.026369 3.473519 4.278309 3.563711 4.889398 4.190158 2.778561 3.097138 2.794195 3.088878 0.000000 4.472876 4.842712 3.514915 5.679979 4.431560 4.105336 4.293452 2.325097 2.197556 4.349065 3.821480 4.029026 3.499729 5.260178 3.740478 3.215594 3.551890 3.057724 3.042487 0.987779 0.000000 5.845535 6.352709 4.849567 6.969874 5.629385 5.307368 5.277609 2.494267 2.468998 4.882926 4.286735 5.108957 4.364204 5.701720 4.962442 3.464653 3.875345 3.441085 3.821209 0.964899 1.566545 0.000000 3.806145 3.776619 2.883202 5.036205 4.243512 3.967048 4.470274 3.678094 3.298682 5.066079 4.610290 4.042825 3.929363 5.971001 3.450370 4.360800 4.614205 3.841415 3.362089 2.719269 1.746130 3.223362 0.000000 2.982992 3.146484 1.937142 4.135785 3.597649 3.536677 3.821608 3.774372 2.975624 4.507639 4.032734 3.960611 3.921149 5.357741 3.503770 4.375132 4.422897 3.292664 2.639866 2.960725 2.127701 3.625021 0.969924 0.000000 3.711404 3.388643 3.135355 5.029618 4.051987 3.599652 4.452679 3.797240 3.971085 5.252426 4.970074 3.473370 3.528021 6.179217 2.728294 4.321660 4.656326 4.500615 3.991933 3.246533 2.313849 3.802709 0.977699 1.525341 0.000000 3.712173 2.870727 3.841071 5.011095 3.855009 3.174329 4.560458 4.546663 5.329873 5.699945 5.727627 2.764676 3.284431 6.582555 1.823327 4.706855 5.054436 5.748906 5.186788 4.653910 3.872482 5.303489 2.802047 3.003775 1.850417 0.000000 3.019317 1.979819 3.346411 4.222361 3.395559 2.912483 4.222237 4.931282 5.392318 5.530710 5.578767 2.930397 3.585451 6.348030 2.163703 5.046245 5.218700 5.650930 4.973126 5.039732 4.258037 5.774173 3.042494 2.945868 2.233071 0.970663 0.000000 4.537105 3.516455 4.719467 5.768311 4.721155 4.018868 5.475120 5.367308 6.243284 6.641837 6.690512 3.471198 4.040618 7.517821 2.519744 5.509453 5.924910 6.689184 6.118041 5.450458 4.645001 6.017277 3.502184 3.811035 2.536151 0.965588 1.548164 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:1.759,-.8169,-.211;2.5925,.3112,-.1242;.872,-.661,-1.3132;2.5,-1.9833,-.3827;.9946,-.9119,1.0666;.697,-.0064,1.5033;.1732,-1.5081,1.0517;-2.6357,.5964,.8159;-2.2881,-.7931,-1.3714;-1.2425,-2.2044,1.0702;-1.5475,-2.1451,.1294;.1483,1.1958,2.1363;-.8206,1.0504,2.008;-1.2568,-3.1385,1.3142;.4114,1.9285,1.5422;-2.4219,.3538,1.7413;-2.1498,-.579,1.6827;-1.8572,-1.6646,-1.5037;-.9367,-1.4404,-1.7065;-2.7951,.9097,-.9554;-1.9882,1.3817,-1.2746;-3.5499,1.3291,-1.3861;-.4019,1.8772,-1.8105;.0352,1.0115,-1.8184;.0982,2.3719,-1.1315;1.2744,2.8383,.2186;1.9732,2.182,.0664;1.7201,3.6906,.3047; 0.6096305 0.4996363 0.4253264 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= 4.41D-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 -936.566581116566 -936.603824248462 -0.037243131896 -936.603991410442 -0.000167161980 -936.604144008662 -0.000152598220 -936.604153344577 -0.000009335915 -936.604154193175 -0.000000848598 -936.604154223613 -0.000000030438 -936.604154233664 -0.000000010052 -936.604154233693 -0.000000000028 -936.604154233730 -0.000000000037 -936.604154234 10 9.333961084076e+02 -4.142115341916e+03 1.310816092580e+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. PT4880.700S Fri May 5 12:50:47 2023 -24.65738 -24.65550 -24.64838 -19.16438 -19.14218 -19.13888 -19.13013 -19.12945 -19.12498 -19.12380 -19.11857 -6.86529 -1.20937 -1.16774 -1.16359 -1.06483 -1.03268 -1.02934 -1.02127 -1.01676 -1.00899 -1.00501 -0.99775 -0.59787 -0.57813 -0.55677 -0.54859 -0.54597 -0.54259 -0.53638 -0.52771 -0.52524 -0.52142 -0.51051 -0.50231 -0.44886 -0.43629 -0.43265 -0.42787 -0.42243 -0.41302 -0.41040 -0.40240 -0.39853 -0.39767 -0.38672 -0.38055 -0.37603 -0.37110 -0.34128 -0.33891 -0.33250 -0.33029 -0.32523 -0.32420 -0.31922 -0.00485 0.02019 0.02518 0.03186 0.05521 0.07183 0.07552 0.08081 0.08895 0.10780 0.11186 0.12190 0.12782 0.13545 0.13840 0.14402 0.14739 0.15669 0.16494 0.16919 0.17783 0.18211 0.18635 0.19215 0.19475 0.20151 0.20979 0.21097 0.21551 0.21926 0.22764 0.23225 0.23470 0.23932 0.24229 0.24780 0.25044 0.26166 0.26332 0.26818 0.27032 0.27488 0.27773 0.28210 0.28626 0.28918 0.29392 0.29905 0.30153 0.30777 0.31018 0.31402 0.33445 0.35008 0.36299 0.38214 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5.76421 5.77934 5.78841 5.79904 5.81283 5.82402 5.87473 5.88719 5.90827 5.91474 5.96360 6.08639 6.43414 6.45919 6.49127 6.50913 6.55501 6.58107 6.63926 6.64117 6.64538 6.64738 6.66857 6.70955 6.73001 6.74595 6.76430 6.76944 6.86006 6.89466 6.90888 6.93334 6.95107 6.96042 6.96469 6.98039 7.00675 7.01844 7.02340 7.03848 7.04333 7.07361 7.08385 7.08892 7.10736 7.13634 7.14915 7.16409 7.16830 7.22211 7.35820 7.36837 7.39999 7.43802 7.44427 7.65189 8.04083 8.05569 14.35384 14.37051 14.37361 14.38537 14.38797 14.39511 14.39945 14.40542 14.40797 14.42883 14.43356 14.43696 14.44463 14.44750 14.45516 14.46085 14.47063 14.48340 14.49000 14.49444 14.50609 14.51024 14.51871 14.59873 14.66589 14.67192 14.68047 14.68256 14.69816 14.70578 14.72693 14.76348 14.95395 15.03165 15.05023 15.05904 15.07551 15.08591 15.08823 15.09687 15.98689 19.32683 19.33690 19.36083 19.36431 19.36626 19.39383 19.40023 19.41186 19.44158 19.48226 19.50583 19.57136 19.58613 19.63028 19.64003 50.02288 50.02917 50.04513 50.05432 50.06829 50.07666 50.09311 50.12939 66.97942 67.06622 67.07619 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 1.298523 -0.438967 -0.479118 -0.505222 -1.134919 0.708684 0.613561 0.426538 0.423731 -0.779634 0.462340 -0.943106 0.481458 0.325483 0.415810 -0.787175 0.342416 -0.766003 0.334002 -0.778145 0.468091 0.319089 -0.761588 0.336889 0.394064 -0.659576 0.354519 0.328257 -0.00000 -3.1320 3.2502 0.3249 4.5254 -82.3397 -57.9115 -89.7003 12.8074 6.9773 -8.7522 -5.6892 18.7391 -13.0498 12.8074 6.9773 -8.7522 -35.9601 32.9303 -16.4912 8.1175 55.0309 -25.4408 10.8680 -18.1026 33.2768 22.3833 -1465.7092 -802.5119 -905.7406 6.7524 130.7038 179.1731 -43.8345 11.5945 -30.3618 -387.0070 -411.5663 -354.7171 -70.0848 -14.8432 -11.3447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF3water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6041542 RMSD=2.090e-09 Dipole=0.4419718,1.441256,-0.9472692 Quadrupole=8.507528,-13.5642918,5.0567638,-6.8629121,-11.0863451,-1.4165813 PG=C01 [X(B1F3H16O8)] 0 0.0873743087 -1.7752261557 0.6820852728 0 1.3484645945 -2.1766057305 0.2094034033 0 -0.7459242608 -1.4480199723 -0.4245201571 0 -0.5189930885 -2.7824570097 1.4281742825 0 0.2918259722 -0.5821766436 1.5541045423 0 1.03910602 0.0914911806 1.2593974976 0 -0.5348010101 -0.0269801283 1.7514146526 0 -0.3856015136 2.8266125496 -0.3000993016 0 -2.3265826275 1.2276374086 -1.0155472462 0 -1.6926210253 1.0318097716 1.918127832 0 -2.2504109388 0.9014640601 1.1096934617 0 1.986703061 1.1418421767 0.8776345427 0 1.370315701 1.8880204524 0.6784403551 0 -2.270864492 0.9167780613 2.6827944386 0 2.3587716642 0.8391155491 0.0238732651 0 -0.0130068771 2.983376312 0.5928966645 0 -0.6069026806 2.4893388319 1.1852273769 0 -2.8381153096 0.5794787999 -0.485553554 0 -2.3479864037 -0.2490577454 -0.5952856475 0 -1.0956014526 2.2727328737 -1.8654315945 0 -0.5314404635 1.5538348989 -2.2404198334 0 -1.3438045813 2.8433035953 -2.6029100028 0 0.3025148456 0.0723069921 -2.6386190849 0 -0.1409235362 -0.5257520125 -2.016976435 0 1.2317543532 0.0584728235 -2.3349439924 0 2.7803178208 -0.2556286271 -1.3719619808 0 2.5414587631 -1.0903908015 -0.9380215395 0 3.6583706667 -0.3907201217 -1.7502909372