Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization 8h2O-BF3/ CONF50 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:.4789,-1.7878,-.1635;-.7017,-1.4407,-.8149;.5707,-3.1717,-.0803;1.5817,-1.271,-.8383;.4794,-1.2247,1.2296;.9826,-.3056,1.3829;-.4582,-1.1448,1.6436;.6865,.9721,-1.7941;-2.3613,-.0833,-2.2597;-1.8548,-.9599,2.1938;-2.3681,-1.7249,1.9115;1.5982,.948,1.6513;.9137,1.6011,1.3767;-2.2146,-.2037,1.6714;2.3187,1.0776,.9915;.1379,1.7528,-1.9239;-.7681,1.4024,-2.0772;-2.4558,.8643,-2.1211;-2.643,.9468,-1.1666;-.3302,2.5199,.5938;-.1079,2.3228,-.3522;-.3206,3.4792,.6772;3.4341,1.4232,-.3224;3.4982,.5826,-.7881;2.8692,1.9571,-.8923;-2.6538,1.1364,.6781;-3.3831,1.6537,1.0353;-1.8646,1.724,.7211; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084093/Gau-20511.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084093/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF50 #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/ CONF50 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 9 10 10 12 12 13 14 15 16 16 17 18 19 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 18 19 26 21 22 28 24 25 27 28 1.3924 1.3894 1.3923 1.5026 1.0589 1.0281 1.4222 1.5124 0.9629 0.9623 0.9636 0.987 0.9851 0.9856 1.7333 1.7249 1.7578 0.9835 1.6898 1.7719 0.9762 1.8544 0.9916 0.963 1.7332 0.9631 0.9639 0.9628 0.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 9 9 17 13 13 13 21 21 22 15 15 24 14 14 14 19 19 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 17 21 21 17 19 19 21 22 28 22 28 28 24 25 25 19 27 28 27 28 28 109.4095 110.6274 109.9135 110.2702 108.5293 108.0534 117.3679 113.7125 107.9152 106.7579 103.7545 105.0153 103.3499 107.8165 103.5439 104.8975 103.3555 97.5395 102.0693 104.0592 97.6304 99.4766 118.8003 111.0213 106.1651 100.2141 117.3837 103.4181 100.3091 103.6793 119.4663 113.3682 103.5513 115.3652 95.7244 105.6772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 12 16 18 16 20 5 5 12 10 12 16 18 16 20 6 7 13 14 15 17 19 21 28 6 7 13 14 15 17 19 21 28 12 10 20 26 23 18 26 20 26 12 10 20 26 23 18 26 20 26 8 2 2 1 1 1 1 1 1 8 2 2 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.8466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.9398 168.4713 173.9783 178.6695 179.3489 172.587 172.4801 169.5828 176.9068 182.9069 185.0583 183.459 171.8152 171.7043 172.1513 185.5606 184.7026 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 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 6 15 15 15 6 6 13 13 8 8 21 21 8 8 8 17 17 17 9 9 9 17 17 17 13 13 13 21 21 21 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 19 27 28 19 27 28 21 22 28 21 22 28 24 25 24 25 9 19 9 19 13 22 28 13 22 28 14 27 28 14 27 28 14 19 27 14 19 27 14 19 27 -96.7185 30.5594 143.665 -89.0572 24.0903 151.3682 38.8408 -71.3688 169.4817 59.272 82.1031 -27.3784 -47.5189 -157.0004 58.1702 -158.7744 -44.9409 -52.7234 90.332 -155.8345 -74.0674 172.6918 28.8859 35.7056 -77.5352 138.6588 -11.1015 95.0582 -118.2234 -12.0637 -14.403 91.3328 -119.0378 -13.302 16.1364 141.7266 -96.0798 122.5285 -111.8813 10.3124 14.4158 -129.299 121.3662 -88.2325 128.0526 18.7178 6.2123 -114.1207 127.7442 108.8301 -11.5028 -129.638 -137.5705 102.0966 -16.0386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 946.9778913256 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= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 41 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00218 0.00266 0.00309 0.00320 0.00454 0.00508 0.00549 0.00741 0.00777 0.01056 0.01111 0.01336 0.01558 0.01687 0.02393 0.02712 0.02902 0.03270 0.03420 0.03769 0.03853 0.03899 0.04140 0.04735 0.04819 0.05212 0.05408 0.05771 0.05910 0.06096 0.06347 0.06457 0.06734 0.06945 0.07072 0.07305 0.07482 0.07611 0.08070 0.08084 0.08267 0.08619 0.08901 0.09196 0.10587 0.11356 0.11813 0.12028 0.12772 0.12889 0.15964 0.17654 0.22573 0.24876 0.25453 0.30046 0.34777 0.39279 0.42763 0.43810 0.45358 0.46840 0.47617 0.47974 0.48878 0.50407 0.51352 0.51875 0.53337 0.54686 0.54848 0.54931 0.54991 0.55310 0.55352 0.59766 0.73923 -5.79885368e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.65932 2.63597 2.68879 2.81342 1.97516 1.93706 2.77786 2.89038 1.83224 1.83197 1.82603 1.86458 1.86026 1.85759 3.35009 3.27986 3.41465 1.85722 3.30245 3.44890 1.84836 3.48208 1.86997 1.82437 3.36589 1.83313 1.82520 1.82337 1.85930 1.92469 1.91385 1.89861 1.90478 1.91725 1.90453 2.06162 2.02860 1.91021 1.89656 1.84838 1.84155 1.82878 1.81650 1.83977 1.80247 1.80113 1.72399 1.65839 1.82636 1.68202 1.71427 2.07574 1.90844 1.85795 1.74411 2.08730 1.59999 1.93791 1.82779 1.47064 2.12044 1.95749 2.21110 1.79606 1.86863 3.15596 3.19243 2.95704 3.00582 2.89109 2.97970 2.99470 2.95361 2.87945 3.11280 3.14532 3.14414 3.17866 3.15646 3.02048 3.00531 3.23776 3.22804 -2.24587 0.07838 1.92906 -2.02988 -0.15846 2.16578 0.40219 -1.57745 2.79957 0.81994 1.52599 -0.40482 -0.84611 -2.77691 1.21320 -2.79935 -0.55320 -0.76841 1.50222 -2.53481 -1.09447 -3.07729 0.69006 0.77680 -1.20601 2.56133 0.36313 2.19023 -1.50732 0.31978 0.02878 1.85909 -1.78755 0.04276 0.09678 2.27020 -1.82149 1.92543 -2.18434 0.00716 -0.29256 -2.50187 1.65361 -1.95232 2.12155 -0.00615 -0.15011 -1.63843 2.28233 1.60104 0.11272 -2.24971 -2.68516 2.10970 -0.25273 0.00001 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00003 -0.00000 -0.00007 0.00007 0.00004 -0.00000 -0.00012 0.00005 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00011 0.00029 -0.00003 0.00006 0.00027 -0.00000 0.00002 -0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00004 -0.00003 0.00000 -0.00008 -0.00010 -0.00011 0.00006 0.00002 -0.00003 0.00009 0.00003 0.00001 0.00000 0.00003 -0.00004 -0.00005 -0.00003 -0.00006 0.00011 0.00005 -0.00021 0.00003 -0.00009 0.00012 -0.00020 0.00008 0.00003 -0.00001 -0.00021 0.00002 0.00011 0.00005 0.00005 0.00011 0.00010 0.00012 0.00004 -0.00016 0.00014 0.00002 -0.00007 0.00007 0.00003 0.00003 0.00001 -0.00002 -0.00007 0.00009 -0.00007 -0.00007 -0.00003 0.00025 -0.00013 0.00030 -0.00009 0.00027 -0.00012 0.00022 0.00021 -0.00012 -0.00014 -0.00032 -0.00040 -0.00002 -0.00009 0.00004 0.00009 -0.00001 -0.00003 0.00002 -0.00008 0.00013 -0.00000 0.00005 0.00023 0.00009 0.00015 0.00046 0.00039 0.00040 0.00033 0.00002 -0.00001 -0.00002 -0.00005 -0.00029 -0.00020 -0.00008 -0.00029 -0.00020 -0.00008 -0.00006 0.00016 -0.00003 0.00001 0.00023 0.00004 0.00003 0.00001 -0.00023 0.00010 0.00007 -0.00016 0.00013 0.00010 -0.00013 0.00002 0.00001 -0.00007 0.00002 -0.00002 -0.00001 0.00009 0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00018 0.00019 0.00026 -0.00001 -0.00008 0.00013 -0.00000 -0.00000 -0.00001 -0.00001 0.00011 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00004 -0.00012 0.00002 0.00015 -0.00001 0.00019 -0.00006 0.00001 0.00002 0.00015 0.00003 0.00006 0.00002 -0.00002 -0.00000 0.00007 -0.00006 0.00003 -0.00012 0.00005 -0.00006 0.00012 -0.00002 -0.00007 -0.00011 -0.00002 0.00011 0.00012 -0.00000 0.00003 0.00004 -0.00005 0.00007 -0.00002 -0.00005 -0.00008 -0.00019 -0.00010 0.00002 0.00015 0.00020 -0.00003 0.00032 -0.00005 -0.00006 -0.00018 -0.00004 0.00012 -0.00005 0.00018 0.00001 0.00015 -0.00002 0.00021 0.00015 0.00003 -0.00003 0.00012 0.00006 0.00020 0.00014 -0.00010 -0.00006 -0.00020 -0.00020 -0.00016 -0.00030 0.00007 0.00006 -0.00009 0.00004 0.00003 -0.00011 -0.00015 -0.00018 -0.00036 -0.00039 0.00005 0.00007 -0.00011 -0.00009 -0.00007 -0.00006 0.00001 -0.00003 -0.00002 0.00006 0.00015 0.00031 0.00011 0.00010 0.00026 0.00006 0.00011 0.00016 -0.00009 0.00005 0.00010 -0.00015 0.00002 0.00007 -0.00018 0.00005 0.00001 -0.00014 0.00009 0.00002 -0.00001 -0.00003 0.00008 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00004 0.00015 0.00030 0.00055 -0.00004 -0.00002 0.00040 -0.00001 0.00002 -0.00002 -0.00001 0.00014 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00003 -0.00000 0.00006 -0.00005 0.00002 -0.00010 -0.00006 -0.00023 0.00008 0.00017 -0.00004 0.00027 -0.00002 0.00002 0.00002 0.00018 -0.00001 0.00002 -0.00000 -0.00008 0.00011 0.00011 -0.00027 0.00005 -0.00020 0.00016 -0.00026 0.00021 0.00001 -0.00008 -0.00032 0.00000 0.00022 0.00017 0.00005 0.00014 0.00014 0.00007 0.00011 -0.00017 0.00009 -0.00007 -0.00026 -0.00003 0.00005 0.00018 0.00022 -0.00005 0.00025 0.00005 -0.00013 -0.00026 -0.00007 0.00038 -0.00018 0.00048 -0.00008 0.00042 -0.00013 0.00043 0.00035 -0.00009 -0.00017 -0.00020 -0.00034 0.00018 0.00005 -0.00006 0.00003 -0.00021 -0.00022 -0.00014 -0.00038 0.00020 0.00006 -0.00003 0.00026 0.00013 0.00004 0.00031 0.00021 0.00004 -0.00006 0.00006 0.00006 -0.00014 -0.00014 -0.00036 -0.00026 -0.00006 -0.00032 -0.00022 -0.00002 0.00009 0.00048 0.00008 0.00011 0.00050 0.00009 0.00014 0.00017 -0.00032 0.00015 0.00018 -0.00031 0.00015 0.00018 -0.00031 2.65937 2.63597 2.68865 2.81351 1.97518 1.93705 2.77782 2.89046 1.83222 1.83198 1.82603 1.86456 1.86024 1.85755 3.35024 3.28016 3.41520 1.85717 3.30243 3.44930 1.84836 3.48211 1.86996 1.82436 3.36603 1.83312 1.82520 1.82336 1.85928 1.92464 1.91388 1.89861 1.90484 1.91720 1.90455 2.06152 2.02854 1.90998 1.89664 1.84855 1.84151 1.82905 1.81648 1.83979 1.80249 1.80131 1.72398 1.65840 1.82636 1.68194 1.71438 2.07585 1.90817 1.85800 1.74390 2.08746 1.59973 1.93812 1.82780 1.47056 2.12011 1.95749 2.21133 1.79623 1.86867 3.15610 3.19256 2.95712 3.00593 2.89092 2.97979 2.99463 2.95335 2.87943 3.11285 3.14550 3.14436 3.17861 3.15671 3.02052 3.00518 3.23751 3.22796 -2.24550 0.07820 1.92954 -2.02995 -0.15804 2.16565 0.40262 -1.57710 2.79949 0.81977 1.52579 -0.40515 -0.84592 -2.77687 1.21314 -2.79933 -0.55341 -0.76864 1.50208 -2.53519 -1.09427 -3.07722 0.69003 0.77707 -1.20588 2.56137 0.36344 2.19044 -1.50729 0.31972 0.02884 1.85915 -1.78769 0.04262 0.09642 2.26994 -1.82155 1.92510 -2.18456 0.00714 -0.29247 -2.50139 1.65369 -1.95221 2.12205 -0.00606 -0.14997 -1.63827 2.28201 1.60119 0.11289 -2.25002 -2.68502 2.10987 -0.25303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.000824 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.839814e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 17 18 19 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 18 19 26 21 22 28 24 25 27 28 1.4073 1.3949 1.4228 1.4888 1.0452 1.025 1.47 1.5295 0.9696 0.9694 0.9663 0.9867 0.9844 0.983 1.7728 1.7356 1.807 0.9828 1.7476 1.8251 0.9781 1.8426 0.9895 0.9654 1.7812 0.97 0.9659 0.9649 0.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 9 9 17 13 13 13 21 21 22 15 15 24 14 14 14 19 19 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 17 21 21 17 19 19 21 22 28 22 28 28 24 25 25 19 27 28 27 28 28 110.2769 109.6554 108.7825 109.1361 109.8505 109.1214 118.122 116.2302 109.4468 108.665 105.9046 105.5129 104.7814 104.0778 105.4113 103.2737 103.1971 98.7771 95.0185 104.6429 96.3728 98.2207 118.931 109.3455 106.4527 99.9299 119.5933 91.6725 111.0343 104.7249 84.2614 121.492 112.156 126.687 102.9069 107.0644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 12 16 18 16 20 5 5 12 10 12 16 18 16 6 7 13 14 15 17 19 21 28 6 7 13 14 15 17 19 21 12 10 20 26 23 18 26 20 26 12 10 20 26 23 18 26 20 8 2 2 1 1 1 1 1 1 8 2 2 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.8234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.9126 169.4262 172.2208 165.6474 170.724 171.5838 169.2296 164.9806 178.3502 180.2133 180.1459 182.1237 180.8516 173.0606 172.1916 185.5102 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 D53 D54 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 6 15 15 15 6 6 13 13 8 8 21 21 8 8 8 17 17 17 9 9 9 17 17 17 13 13 13 21 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 19 27 28 19 27 28 21 22 28 21 22 28 24 25 24 25 9 19 9 19 13 22 28 13 22 28 14 27 28 14 27 28 14 19 27 14 19 27 14 19 -128.679 4.4906 110.527 -116.3034 -9.0794 124.0903 23.0437 -90.3813 160.4038 46.9789 87.4329 -23.1942 -48.4783 -159.1054 69.5111 -160.3911 -31.696 -44.0269 86.071 -145.234 -62.7087 -176.3156 39.5374 44.5074 -69.0995 146.7535 20.8056 125.4911 -86.3633 18.3223 1.649 106.5182 -102.4191 2.4501 5.5452 130.0728 -104.3635 110.3188 -125.1536 0.4101 -16.7624 -143.3467 94.7451 -111.8599 121.5558 -0.3524 -8.6005 -93.8754 130.7678 91.733 6.4581 -128.8987 -153.8485 120.8767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0299140765 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:.4789,-1.7878,-.1635;-.7018,-1.4407,-.8149;.5707,-3.1717,-.0803;1.5817,-1.271,-.8383;.4794,-1.2247,1.2296;.9826,-.3056,1.3829;-.4582,-1.1448,1.6436;.6865,.9721,-1.7941;-2.3613,-.0833,-2.2597;-1.8548,-.9599,2.1938;-2.3681,-1.725,1.9115;1.5982,.948,1.6513;.9137,1.6011,1.3767;-2.2146,-.2037,1.6714;2.3187,1.0776,.9914;.1379,1.7527,-1.9239;-.7681,1.4024,-2.0772;-2.4558,.8643,-2.1211;-2.643,.9468,-1.1666;-.3302,2.5199,.5938;-.1079,2.3228,-.3522;-.3206,3.4792,.6772;3.4341,1.4232,-.3224;3.4982,.5826,-.7881;2.8692,1.9571,-.8923;-2.6538,1.1364,.6781;-3.3831,1.6537,1.0353;-1.8646,1.724,.7211; 0.000000 1.392429 0.000000 1.389388 2.270479 0.000000 1.392313 2.289839 2.282393 0.000000 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3.138133 4.334171 3.667823 1.735629 5.051737 3.874379 3.345313 2.808415 1.842640 2.740992 3.003288 3.384305 6.432049 6.080872 6.603923 0.000000 5.744447 5.361545 7.026894 6.041446 4.964680 4.875362 4.211167 5.110232 3.967816 3.356263 3.733857 5.087578 4.375187 2.386015 5.841423 4.651236 4.124925 3.508048 2.539836 3.293810 3.674677 3.734896 7.279565 6.981414 7.413222 0.964888 0.000000 4.720384 4.623591 6.051944 4.782213 3.951292 3.651885 3.448817 3.775581 3.470369 3.188319 3.772205 3.689599 2.899536 2.295322 4.360401 3.381299 3.085726 3.124414 2.274487 1.781154 2.181648 2.408921 5.755295 5.507437 5.856867 0.983898 1.567237 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:1.2785,1.3436,.0979;.3205,2.1107,.7865;2.3979,2.1211,-.1988;1.677,.2404,.9033;.6693,.8334,-1.1611;.7392,-.1898,-1.3629;-.2806,1.1581,-1.3688;.3751,-.9551,1.7196;-1.3996,1.4156,1.4318;-1.6967,1.5986,-1.743;-1.8897,2.4326,-1.2947;.798,-1.6256,-1.6725;.0067,-2.0103,-1.2309;-2.3027,.9342,-1.3368;1.5689,-1.9501,-1.1562;-.4469,-1.3576,2.0394;-1.0707,-.599,2.0748;-2.1146,.872,1.7965;-2.5853,.5243,1.0127;-1.4243,-2.4222,-.269;-1.0789,-2.1565,.6194;-1.6863,-3.3485,-.1947;2.9872,-2.1226,-.0499;2.7576,-1.3047,.4183;2.8394,-2.8251,.5962;-3.1707,-.324,-.5147;-4.0839,-.5375,-.7415;-2.671,-1.1714,-.5007; 0.6107505 0.4994262 0.4004957 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= 371 370 370 370 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.67D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 -2.73156681e+00 -2.28480375e+00 -9.94296480e-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 0.001010927 0.003632387 0.006753356 -0.008333467 0.003499917 -0.004476614 0.000774289 -0.010887831 0.001495520 0.007242652 0.005353397 -0.004080983 -0.000772371 0.000101220 0.001500262 -0.001746472 -0.003332203 -0.001500113 0.003437594 -0.000399380 -0.002143749 0.002634334 -0.003392386 0.000462149 0.000497836 -0.003773957 -0.000875330 -0.000602626 0.000572267 0.002415055 -0.001802075 -0.002562064 -0.000000587 0.002014717 0.001546562 0.000816784 -0.000977581 0.000645459 0.000332330 -0.000722945 0.001384027 -0.000722388 0.000381764 -0.000084924 0.000519741 0.000862280 0.002555509 -0.000746309 -0.001578183 -0.000519224 -0.000875750 -0.000337994 0.002439496 -0.001937831 -0.000698347 0.000373965 0.003626391 -0.000188218 -0.000423680 0.001395117 -0.000003031 0.000399733 -0.000772022 -0.000041306 0.002494518 0.000723482 0.000989534 0.000865466 0.001580828 0.000757533 -0.003893980 -0.001285974 -0.001590150 0.002684761 -0.001781267 -0.000018897 -0.001640033 -0.001544253 -0.002779522 0.001225151 0.001030238 0.001589728 0.001135829 0.000091918 0.010887831 0.002621158 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.559273541467 -936.559274924016 -0.000001382548 -936.559274888927 0.000000035089 -936.559274964379 -0.000000075452 -936.559274964416 -0.000000000037 -936.559274964500 -0.000000000084 -936.559274965 6 9.335145767362e+02 -4.130266598842e+03 1.304659439214e+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) PT29750.900S Fri May 5 10:53:07 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 1.031860 -0.425108 -0.422592 -0.471937 -0.987617 0.605761 0.557324 0.306951 0.294998 -0.715015 0.312663 -0.832790 0.414268 0.422786 0.433852 -0.730775 0.422285 -0.651823 0.366769 -0.757713 0.435363 0.348337 -0.590048 0.308219 0.311102 -0.734939 0.342622 0.405197 -0.00000 -24.66158 -24.65644 -24.64807 -19.16177 -19.13736 -19.13478 -19.13471 -19.13413 -19.12928 -19.12248 -19.12187 -6.87520 -1.21301 -1.17178 -1.16467 -1.06292 -1.03290 -1.02957 -1.02314 -1.01495 -1.01422 -1.00867 -1.00017 -0.59930 -0.58229 -0.55616 -0.55050 -0.54599 -0.54052 -0.53597 -0.53373 -0.52969 -0.52399 -0.51333 -0.50302 -0.44510 -0.44144 -0.43177 -0.42811 -0.42362 -0.41190 -0.40987 -0.40168 -0.40061 -0.39651 -0.39095 -0.38047 -0.37914 -0.36728 -0.33857 -0.33688 -0.33469 -0.33000 -0.32822 -0.32546 -0.31903 -0.00481 0.01923 0.02449 0.03526 0.05415 0.06459 0.07994 0.08599 0.09169 0.10202 0.11539 0.12708 0.12829 0.13334 0.14486 0.14543 0.14710 0.15306 0.16648 0.17285 0.17632 0.18126 0.18763 0.19347 0.19916 0.20531 0.21195 0.21535 0.21740 0.22046 0.22484 0.23324 0.23904 0.24338 0.25340 0.25669 0.25958 0.26488 0.26907 0.27072 0.27420 0.27747 0.28589 0.28696 0.29664 0.29869 0.30466 0.30534 0.30926 0.31524 0.32503 0.33041 0.35243 0.36880 0.37521 0.38097 0.39811 0.40060 0.41890 0.42496 0.44206 0.45231 0.45904 0.47314 0.49523 0.50589 0.51450 0.52747 0.52903 0.53809 0.54659 0.55230 0.55349 0.55727 0.57483 0.57944 0.59898 0.60046 0.60831 0.61328 0.64425 0.65608 0.66366 0.67198 0.67670 0.69083 0.73184 0.78139 0.92405 0.93918 0.94994 0.95894 0.97867 0.98422 0.98796 1.00249 1.01479 1.01783 1.03232 1.03466 1.04405 1.05331 1.06389 1.06778 1.06835 1.08015 1.08655 1.10607 1.11971 1.12412 1.14022 1.14592 1.15321 1.18420 1.23792 1.25440 1.26768 1.27147 1.28139 1.28803 1.29736 1.31068 1.31501 1.32700 1.33414 1.35695 1.36592 1.36773 1.37905 1.38488 1.39493 1.40027 1.41025 1.42665 1.42894 1.44181 1.44394 1.45642 1.46991 1.48249 1.48977 1.50679 1.51420 1.53128 1.53958 1.55051 1.55545 1.58485 1.59629 1.61912 1.62762 1.63910 1.64901 1.67724 1.69910 1.70458 1.71251 1.72611 1.74677 1.76076 1.78560 1.80579 1.83213 1.85827 1.88822 1.98345 2.01664 2.02359 2.03684 2.05104 2.07358 2.10832 2.12951 2.16743 2.17632 2.21364 2.22435 2.25949 2.28973 2.31934 2.33427 2.33614 2.36388 2.37546 2.39443 2.42103 2.45567 2.48658 2.55099 2.58497 2.60857 2.63244 2.66648 2.69558 2.70096 2.71134 2.74110 2.75664 2.77846 2.79645 2.82333 2.83827 2.87075 2.90282 3.07060 3.09038 3.09475 3.09937 3.11304 3.12279 3.13718 3.13991 3.15067 3.15730 3.16623 3.18692 3.19072 3.21303 3.23247 3.26935 3.29662 3.30306 3.31109 3.32532 3.33609 3.34577 3.37123 3.48358 3.60690 3.67698 3.68898 3.70087 3.71937 3.72830 3.75452 3.77643 3.79862 3.80099 3.81168 3.82651 3.83483 3.84785 3.87396 3.88385 3.89142 3.91332 3.92009 3.93046 3.93173 3.94706 3.95370 3.95849 3.97202 4.08945 4.22736 4.24006 4.36466 4.64425 4.64801 4.99954 5.00099 5.01088 5.01538 5.04172 5.07218 5.07792 5.08762 5.35509 5.37674 5.38729 5.41741 5.44749 5.46257 5.49594 5.57400 5.61757 5.64063 5.65563 5.67367 5.69665 5.71227 5.71876 5.80537 6.32598 6.33805 6.34270 6.40866 6.43817 6.44458 6.50496 6.62198 6.64761 14.54725 49.87262 49.87606 49.91043 49.91575 49.92829 49.94084 49.95901 49.97555 66.82496 66.84313 66.84792 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 1.154747 -0.489706 -0.391981 -0.500620 -1.010278 0.590131 0.584424 0.317391 0.317420 -0.726557 0.318812 -0.803929 0.417326 0.428432 0.416307 -0.707446 0.381344 -0.707985 0.392696 -0.738690 0.402678 0.353353 -0.630245 0.315187 0.313761 -0.761891 0.368900 0.396419 -0.00000 -3.21582065e+00 -2.65108399e+00 -5.14337905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1738 -6.7384 -1.3073 10.6736 -70.9538 -65.4241 -96.5128 -2.2499 14.7405 -5.1417 6.6764 12.2062 -18.8826 -2.2499 14.7405 -5.1417 -119.4696 -65.7655 -3.0790 -41.2886 -37.5919 -11.5047 19.6993 4.5569 0.6331 -11.1148 -1448.0526 -955.3738 -866.8424 84.2165 163.4233 -23.6725 -42.8386 46.3359 18.5600 -436.0168 -428.5166 -369.6697 -40.6029 65.1871 27.5585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.559275 5.612E-9 1.179E-5 4.5775654,6.8815157,-11.459081,4.2322456,-12.8254452,2.709584 C01 [X(B1F3H16O8)] -1.883098 3.5846101 1.113016 0.000029209 0.000039789 -0.000010874 -0.000009822 -0.000007748 -0.000003368 -0.000003424 -0.000012051 0.000004884 -0.000012008 -0.000021460 0.000025920 -0.000006977 -0.000019134 -0.000016982 -0.000002285 -0.000002841 0.000003429 0.000007694 0.000007181 0.000014467 0.000002479 -0.000003744 -0.000005699 -0.000002796 -0.000000286 -0.000002144 0.000007148 0.000014659 -0.000003256 -0.000008313 0.000003301 -0.000003498 -0.000021360 0.000010122 -0.000002808 0.000021632 -0.000004656 0.000017118 -0.000014150 -0.000009811 0.000007507 -0.000014305 -0.000009189 0.000006557 -0.000005228 -0.000004803 0.000020692 0.000018469 0.000004558 -0.000007230 0.000002640 -0.000000524 0.000003873 -0.000000598 -0.000002225 -0.000004903 0.000013215 0.000022629 -0.000010532 -0.000010121 -0.000003502 -0.000012891 0.000001317 -0.000004005 -0.000000552 0.000004296 -0.000002160 0.000001519 -0.000000746 0.000002445 0.000004187 0.000004146 -0.000009002 -0.000001812 0.000005104 0.000022171 -0.000032578 0.000003955 -0.000005161 0.000007708 -0.000009173 -0.000004553 0.000001266 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:.6484,-1.6656,-.3949;-.5883,-1.9303,-1.012;1.402,-2.8356,-.301;1.3693,-.7066,-1.1598;.3973,-1.1154,.9655;.8745,-.2247,1.2325;-.5819,-1.0816,1.2669;.5637,.9772,-1.7135;-1.9561,-.5697,-1.381;-2.0192,-.9986,1.7833;-2.5582,-1.6403,1.3022;1.5104,1.037,1.6382;.8936,1.7396,1.3302;-2.3549,-.1127,1.5077;2.2981,1.1064,1.0542;-.0639,1.6934,-1.896;-.9328,1.2344,-1.9086;-2.4348,.2413,-1.6108;-2.6635,.6458,-.7501;-.3461,2.7685,.5904;-.2101,2.4986,-.3519;-.2354,3.7271,.619;3.5692,.8622,-.2066;3.0011,.2513,-.7016;3.6478,1.6393,-.7747;-2.7384,1.4664,.898;-3.4744,1.979,1.2538;-1.9535,2.0595,.8841; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization 8h2O-BF3/ CONF50 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:.6484,-1.6656,-.3949;-.5883,-1.9303,-1.012;1.402,-2.8356,-.301;1.3693,-.7066,-1.1598;.3973,-1.1154,.9655;.8745,-.2247,1.2325;-.5819,-1.0816,1.2669;.5637,.9772,-1.7135;-1.9561,-.5697,-1.381;-2.0192,-.9986,1.7833;-2.5582,-1.6403,1.3022;1.5104,1.037,1.6382;.8936,1.7396,1.3302;-2.3549,-.1127,1.5077;2.2981,1.1064,1.0542;-.0639,1.6934,-1.896;-.9328,1.2344,-1.9086;-2.4348,.2413,-1.6108;-2.6635,.6458,-.7501;-.3461,2.7685,.5904;-.2101,2.4986,-.3519;-.2354,3.7271,.619;3.5692,.8622,-.2066;3.0011,.2513,-.7016;3.6478,1.6393,-.7747;-2.7384,1.4664,.898;-3.4744,1.979,1.2538;-1.9535,2.0595,.8841; Optimization 8h2O-BF3/ CONF50 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/CONF50/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 9 10 10 12 12 13 14 15 16 16 17 18 19 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 18 19 26 21 22 28 24 25 27 28 1.4073 1.3949 1.4228 1.4888 1.0452 1.025 1.47 1.5295 0.9696 0.9694 0.9663 0.9867 0.9844 0.983 1.7728 1.7356 1.807 0.9828 1.7476 1.8251 0.9781 1.8426 0.9895 0.9654 1.7812 0.97 0.9659 0.9649 0.9839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 9 9 17 13 13 13 21 21 22 15 15 24 14 14 14 19 19 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 17 21 21 17 19 19 21 22 28 22 28 28 24 25 25 19 27 28 27 28 28 110.2769 109.6554 108.7825 109.1361 109.8505 109.1214 118.122 116.2302 109.4468 108.665 105.9046 105.5129 104.7814 104.0778 105.4113 103.2737 103.1971 98.7771 95.0185 104.6429 96.3728 98.2207 118.931 109.3455 106.4527 99.9299 119.5933 91.6725 111.0343 104.7249 84.2614 121.492 112.156 126.687 102.9069 107.0644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 10 12 16 18 16 20 5 5 12 10 12 16 18 16 20 6 7 13 14 15 17 19 21 28 6 7 13 14 15 17 19 21 28 12 10 20 26 23 18 26 20 26 12 10 20 26 23 18 26 20 26 8 2 2 1 1 1 1 1 1 8 2 2 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.8234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.9126 169.4262 172.2208 165.6474 170.724 171.5838 169.2296 164.9806 178.3502 180.2133 180.1459 182.1237 180.8516 173.0606 172.1916 185.5102 184.9528 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 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 6 15 15 15 6 6 13 13 8 8 21 21 8 8 8 17 17 17 9 9 9 17 17 17 13 13 13 21 21 21 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 19 27 28 19 27 28 21 22 28 21 22 28 24 25 24 25 9 19 9 19 13 22 28 13 22 28 14 27 28 14 27 28 14 19 27 14 19 27 14 19 27 -128.679 4.4906 110.527 -116.3034 -9.0794 124.0903 23.0437 -90.3813 160.4038 46.9789 87.4329 -23.1942 -48.4783 -159.1054 69.5111 -160.3911 -31.696 -44.0269 86.071 -145.234 -62.7087 -176.3156 39.5374 44.5074 -69.0995 146.7535 20.8056 125.4911 -86.3633 18.3223 1.649 106.5182 -102.4191 2.4501 5.5452 130.0728 -104.3635 110.3188 -125.1536 0.4101 -16.7624 -143.3467 94.7451 -111.8599 121.5558 -0.3524 -8.6005 -93.8754 130.7678 91.733 6.4581 -128.8987 -153.8485 120.8767 -14.4801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00100 0.00122 0.00183 0.00206 0.00266 0.00316 0.00408 0.00421 0.00459 0.00519 0.00609 0.00640 0.00656 0.00734 0.00803 0.00830 0.00979 0.01035 0.01070 0.01081 0.01126 0.01213 0.01236 0.01414 0.01481 0.01538 0.01628 0.01678 0.01737 0.01875 0.02038 0.02116 0.02290 0.02416 0.02553 0.03006 0.03145 0.03362 0.03886 0.03955 0.04455 0.04656 0.04926 0.05590 0.06300 0.06539 0.06890 0.07546 0.08297 0.08567 0.09865 0.10686 0.14455 0.18384 0.19782 0.25762 0.27884 0.28489 0.33785 0.34485 0.39112 0.41895 0.42706 0.43477 0.44407 0.45211 0.45751 0.47213 0.49967 0.50214 0.50457 0.50523 0.52357 0.52581 0.52602 0.52819 0.65006 Angle between quadratic step and forces= 74.39 degrees. 1 2 3 0.00082113 0.00000285 0.00000000 0.00000300 0.00000144 0.00000144 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 D53 D54 D55 2.65932 2.63597 2.68879 2.81342 1.97516 1.93706 2.77786 2.89038 1.83224 1.83197 1.82603 1.86458 1.86026 1.85759 3.35009 3.27986 3.41465 1.85722 3.30245 3.44890 1.84836 3.48208 1.86997 1.82437 3.36589 1.83313 1.82520 1.82337 1.85930 1.92469 1.91385 1.89861 1.90478 1.91725 1.90453 2.06162 2.02860 1.91021 1.89656 1.84838 1.84155 1.82878 1.81650 1.83977 1.80247 1.80113 1.72399 1.65839 1.82636 1.68202 1.71427 2.07574 1.90844 1.85795 1.74411 2.08730 1.59999 1.93791 1.82779 1.47064 2.12044 1.95749 2.21110 1.79606 1.86863 3.15596 3.19243 2.95704 3.00582 2.89109 2.97970 2.99470 2.95361 2.87945 3.11280 3.14532 3.14414 3.17866 3.15646 3.02048 3.00531 3.23776 3.22804 -2.24587 0.07838 1.92906 -2.02988 -0.15846 2.16578 0.40219 -1.57745 2.79957 0.81994 1.52599 -0.40482 -0.84611 -2.77691 1.21320 -2.79935 -0.55320 -0.76841 1.50222 -2.53481 -1.09447 -3.07729 0.69006 0.77680 -1.20601 2.56133 0.36313 2.19023 -1.50732 0.31978 0.02878 1.85909 -1.78755 0.04276 0.09678 2.27020 -1.82149 1.92543 -2.18434 0.00716 -0.29256 -2.50187 1.65361 -1.95232 2.12155 -0.00615 -0.15011 -1.63843 2.28233 1.60104 0.11272 -2.24971 -2.68516 2.10970 -0.25273 0.00001 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 -0.00019 0.00002 -0.00017 0.00006 0.00057 -0.00033 -0.00001 -0.00000 0.00001 0.00003 -0.00009 -0.00005 0.00086 0.00029 0.00063 -0.00005 -0.00074 0.00034 -0.00007 0.00038 0.00004 -0.00002 0.00061 -0.00001 -0.00000 0.00000 -0.00004 -0.00009 0.00007 0.00000 0.00008 -0.00003 -0.00003 -0.00008 0.00017 -0.00044 0.00025 0.00033 -0.00002 0.00072 -0.00022 -0.00007 0.00006 0.00085 0.00068 -0.00012 0.00004 -0.00007 -0.00017 0.00070 -0.00047 0.00007 -0.00075 0.00028 -0.00017 0.00093 -0.00001 0.00004 -0.00378 -0.00074 0.00385 0.00124 -0.00005 0.00020 0.00014 -0.00035 0.00041 0.00004 0.00015 -0.00075 0.00002 0.00010 -0.00010 0.00039 0.00034 -0.00016 0.00008 -0.00016 -0.00071 -0.00043 0.00065 0.00059 -0.00003 0.00072 0.00010 0.00066 0.00004 0.00110 0.00086 0.00052 0.00028 -0.00003 -0.00017 0.00026 0.00011 0.00007 0.00344 -0.00132 -0.00042 0.00294 -0.00182 0.00091 0.00081 -0.00009 0.00079 0.00069 -0.00021 0.00002 0.00000 -0.00068 -0.00070 0.00092 0.00094 -0.00008 -0.00005 -0.00055 0.00003 0.00003 -0.00018 0.00040 0.00040 0.00043 0.00363 -0.00037 0.00070 0.00390 -0.00010 0.00055 0.00027 -0.00552 0.00003 -0.00026 -0.00604 -0.00058 -0.00087 -0.00665 0.00006 0.00003 -0.00019 0.00002 -0.00017 0.00006 0.00057 -0.00033 -0.00001 -0.00000 0.00001 0.00003 -0.00009 -0.00005 0.00086 0.00029 0.00063 -0.00005 -0.00074 0.00034 -0.00007 0.00038 0.00004 -0.00002 0.00061 -0.00001 -0.00000 0.00000 -0.00004 -0.00009 0.00007 0.00000 0.00008 -0.00003 -0.00003 -0.00008 0.00017 -0.00044 0.00025 0.00033 -0.00002 0.00072 -0.00022 -0.00007 0.00006 0.00085 0.00068 -0.00012 0.00004 -0.00007 -0.00017 0.00070 -0.00047 0.00007 -0.00075 0.00028 -0.00017 0.00093 -0.00001 0.00004 -0.00378 -0.00074 0.00385 0.00124 -0.00007 0.00020 0.00014 -0.00035 0.00041 0.00004 0.00015 -0.00075 0.00003 0.00010 -0.00010 0.00039 0.00034 -0.00016 0.00008 -0.00016 -0.00071 -0.00043 0.00065 0.00059 -0.00003 0.00072 0.00010 0.00066 0.00004 0.00110 0.00086 0.00052 0.00028 -0.00003 -0.00017 0.00026 0.00011 0.00007 0.00343 -0.00132 -0.00042 0.00294 -0.00181 0.00091 0.00081 -0.00009 0.00079 0.00069 -0.00021 0.00002 0.00000 -0.00068 -0.00070 0.00092 0.00094 -0.00008 -0.00005 -0.00055 0.00003 0.00003 -0.00018 0.00040 0.00040 0.00043 0.00363 -0.00037 0.00070 0.00390 -0.00010 0.00055 0.00026 -0.00552 0.00003 -0.00026 -0.00604 -0.00058 -0.00087 -0.00665 2.65938 2.63600 2.68861 2.81344 1.97499 1.93712 2.77843 2.89005 1.83223 1.83197 1.82604 1.86461 1.86017 1.85754 3.35096 3.28015 3.41528 1.85717 3.30171 3.44924 1.84829 3.48246 1.87001 1.82435 3.36651 1.83312 1.82520 1.82338 1.85925 1.92460 1.91392 1.89862 1.90486 1.91722 1.90449 2.06153 2.02877 1.90977 1.89681 1.84871 1.84152 1.82950 1.81628 1.83970 1.80252 1.80197 1.72466 1.65827 1.82640 1.68195 1.71411 2.07644 1.90797 1.85801 1.74336 2.08757 1.59982 1.93885 1.82778 1.47068 2.11665 1.95675 2.21495 1.79730 1.86856 3.15616 3.19257 2.95669 3.00623 2.89113 2.97984 2.99395 2.95364 2.87955 3.11270 3.14570 3.14448 3.17850 3.15654 3.02032 3.00460 3.23733 3.22869 -2.24529 0.07835 1.92978 -2.02978 -0.15781 2.16583 0.40329 -1.57659 2.80009 0.82021 1.52596 -0.40499 -0.84585 -2.77680 1.21326 -2.79592 -0.55452 -0.76884 1.50516 -2.53662 -1.09357 -3.07648 0.68997 0.77759 -1.20533 2.56112 0.36315 2.19023 -1.50800 0.31908 0.02970 1.86004 -1.78763 0.04271 0.09623 2.27023 -1.82146 1.92525 -2.18395 0.00756 -0.29213 -2.49824 1.65324 -1.95163 2.12545 -0.00625 -0.14956 -1.63817 2.27681 1.60107 0.11246 -2.25575 -2.68574 2.10883 -0.25938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.005849 0.000821 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.484384e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 955.5534411002 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) -0.0310621740 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407252 0.000000 1.394893 2.299271 0.000000 1.422848 2.313407 2.295965 0.000000 1.488799 2.355003 2.360640 2.372516 0.000000 2.185391 3.176001 3.073583 2.489990 1.045210 0.000000 2.148543 2.431816 3.077446 3.136326 1.025045 1.690143 0.000000 2.954664 3.205115 4.151547 1.946951 3.403463 3.196852 3.799145 0.000000 2.992727 1.964186 4.192540 3.335555 3.367768 3.868000 3.026796 2.975351 0.000000 3.507933 3.275559 4.407207 4.497694 2.553774 3.045644 1.529525 4.775247 3.193862 0.000000 3.628090 3.052883 4.436453 4.728501 3.020529 3.713799 2.054062 5.068739 2.950990 0.966294 0.000000 3.490128 4.498200 4.332374 3.299837 2.514874 1.469979 3.000701 3.483423 4.869719 4.077169 4.882090 0.000000 3.825144 4.598984 4.883849 3.522804 2.920703 1.966795 3.184391 3.155053 4.561184 4.023422 4.831132 0.984409 0.000000 3.879552 3.573973 4.979929 4.619263 2.978850 3.242987 2.034736 4.481272 2.951666 0.986694 1.554763 4.034773 3.743676 0.000000 3.536306 4.671441 4.263675 3.008520 2.925295 1.957057 3.623084 3.268802 5.180483 4.858158 5.584743 0.982995 1.565136 4.831313 0.000000 3.747428 3.766670 5.020426 2.890636 4.036061 3.787679 4.239379 0.969579 2.994579 4.960596 5.250129 3.924263 3.365546 4.482785 3.824485 0.000000 3.633297 3.307203 4.959854 3.102809 3.943420 3.906557 3.945909 1.530866 2.140157 4.449361 4.605995 4.311413 3.752426 3.937995 4.385525 0.982796 0.000000 3.823705 2.912730 5.089631 3.946298 4.061844 4.387813 3.669388 3.089169 0.969439 3.637359 3.470113 5.172477 4.687518 3.139547 5.500076 2.794860 1.825078 0.000000 4.054269 3.318304 5.371232 4.273196 3.925963 4.147966 3.374170 3.384170 1.541402 3.088286 3.074012 4.824834 4.263463 2.401701 5.299510 3.027958 2.164231 0.978111 0.000000 4.649861 4.970460 5.937734 4.252300 3.972149 3.295619 3.916168 3.056916 4.197893 4.291115 4.983760 2.746430 1.772791 3.630109 3.157437 2.723518 2.990463 3.949019 3.416606 0.000000 4.252035 4.493840 5.572781 3.663439 3.894302 3.332096 3.946709 2.183527 3.677284 4.479145 5.037911 3.009536 2.150270 3.857044 3.194750 1.747579 2.131683 3.410231 3.100106 0.989546 0.000000 5.557933 5.898432 6.826206 5.039532 4.895953 4.150278 4.864513 3.693432 5.042188 5.183673 5.888274 3.365072 2.393886 4.475037 3.670992 3.238891 3.617865 4.686174 4.155076 0.965414 1.566002 0.000000 3.867332 5.072661 4.287087 2.865132 3.917370 3.242474 4.814659 3.364110 5.827382 6.217134 6.788523 2.769939 3.207889 6.243695 1.806955 4.091956 4.827330 6.197219 6.260097 4.427103 4.121004 4.833730 0.000000 3.050192 4.211851 3.499487 1.946798 3.380378 2.913705 4.299910 2.737105 5.070409 5.739383 6.204763 2.883464 3.284039 5.805138 2.075669 3.591656 4.230641 5.511406 5.678498 4.382871 3.935085 4.929556 0.970049 0.000000 4.479187 5.544680 5.029188 3.292847 4.602476 3.898018 5.427872 3.291146 6.054014 6.754073 7.320126 3.279272 3.467927 6.656655 2.334697 3.877715 4.736182 6.296964 6.389081 4.369256 3.975073 4.623984 0.965857 1.533025 0.000000 4.790770 4.450705 6.089997 5.082291 4.062349 4.003070 3.358408 4.238290 3.154637 2.716175 3.138133 4.334171 3.667823 1.735629 5.051737 3.874379 3.345313 2.808415 1.842640 2.740992 3.003288 3.384305 6.432049 6.080872 6.603923 0.000000 5.744447 5.361545 7.026894 6.041446 4.964680 4.875362 4.211167 5.110232 3.967816 3.356263 3.733857 5.087578 4.375187 2.386015 5.841423 4.651236 4.124925 3.508048 2.539836 3.293810 3.674677 3.734896 7.279565 6.981414 7.413222 0.964888 0.000000 4.720384 4.623591 6.051944 4.782213 3.951292 3.651885 3.448817 3.775581 3.470369 3.188319 3.772205 3.689599 2.899536 2.295322 4.360401 3.381299 3.085726 3.124414 2.274487 1.781154 2.181648 2.408921 5.755295 5.507437 5.856867 0.983898 1.567237 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:1.2785,1.3436,.0979;.3205,2.1107,.7865;2.3979,2.1211,-.1988;1.677,.2404,.9033;.6693,.8334,-1.1611;.7392,-.1898,-1.3629;-.2806,1.1581,-1.3688;.3751,-.9551,1.7196;-1.3996,1.4156,1.4318;-1.6967,1.5986,-1.743;-1.8897,2.4326,-1.2947;.798,-1.6256,-1.6725;.0067,-2.0103,-1.2309;-2.3027,.9342,-1.3368;1.5689,-1.9501,-1.1562;-.4469,-1.3576,2.0394;-1.0707,-.599,2.0748;-2.1146,.872,1.7965;-2.5853,.5243,1.0127;-1.4243,-2.4222,-.269;-1.0789,-2.1565,.6194;-1.6863,-3.3485,-.1947;2.9872,-2.1226,-.0499;2.7576,-1.3047,.4183;2.8394,-2.8251,.5962;-3.1707,-.324,-.5147;-4.0839,-.5375,-.7415;-2.671,-1.1714,-.5007; 0.6107505 0.4994262 0.4004957 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= 1.67D-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 -936.559274964551 -936.559274965 1 9.335145588281e+02 -4.130266585804e+03 1.304659444084e+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= 3.99D+01 1.02D+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= 1.80D+00 1.34D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.95D-02 2.23D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.37D-04 1.11D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.59D-07 3.93D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.18D-10 1.48D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.52D-13 4.23D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.50D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.326 -1.494 108.301 2.098 0.404 97.990 101.765 -0.579 102.573 1.312 0.262 91.575 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7647.700S Fri May 5 11:09:05 2023 -24.66158 -24.65644 -24.64807 -19.16177 -19.13736 -19.13478 -19.13471 -19.13413 -19.12928 -19.12248 -19.12187 -6.87520 -1.21301 -1.17178 -1.16467 -1.06292 -1.03290 -1.02957 -1.02314 -1.01495 -1.01422 -1.00867 -1.00017 -0.59930 -0.58229 -0.55616 -0.55050 -0.54599 -0.54052 -0.53597 -0.53373 -0.52969 -0.52399 -0.51333 -0.50302 -0.44510 -0.44144 -0.43177 -0.42811 -0.42362 -0.41190 -0.40987 -0.40168 -0.40061 -0.39651 -0.39095 -0.38047 -0.37914 -0.36728 -0.33857 -0.33688 -0.33469 -0.33000 -0.32822 -0.32546 -0.31903 -0.00481 0.01923 0.02449 0.03526 0.05415 0.06459 0.07994 0.08599 0.09169 0.10202 0.11539 0.12708 0.12829 0.13334 0.14486 0.14543 0.14710 0.15306 0.16648 0.17285 0.17632 0.18126 0.18763 0.19347 0.19916 0.20531 0.21195 0.21535 0.21740 0.22046 0.22484 0.23324 0.23904 0.24338 0.25340 0.25669 0.25958 0.26488 0.26907 0.27072 0.27420 0.27747 0.28589 0.28696 0.29664 0.29869 0.30466 0.30534 0.30926 0.31524 0.32503 0.33041 0.35243 0.36880 0.37521 0.38097 0.39811 0.40060 0.41890 0.42496 0.44206 0.45231 0.45904 0.47314 0.49523 0.50589 0.51450 0.52747 0.52903 0.53809 0.54659 0.55230 0.55349 0.55727 0.57483 0.57944 0.59898 0.60046 0.60831 0.61328 0.64425 0.65608 0.66366 0.67198 0.67670 0.69083 0.73184 0.78139 0.92405 0.93918 0.94994 0.95894 0.97867 0.98422 0.98796 1.00249 1.01479 1.01783 1.03232 1.03466 1.04405 1.05331 1.06389 1.06778 1.06835 1.08015 1.08655 1.10607 1.11971 1.12412 1.14022 1.14592 1.15321 1.18420 1.23792 1.25440 1.26768 1.27147 1.28139 1.28803 1.29736 1.31068 1.31501 1.32700 1.33414 1.35696 1.36592 1.36773 1.37905 1.38488 1.39493 1.40027 1.41025 1.42665 1.42894 1.44181 1.44394 1.45642 1.46991 1.48249 1.48977 1.50679 1.51420 1.53128 1.53958 1.55051 1.55545 1.58485 1.59629 1.61912 1.62762 1.63910 1.64901 1.67724 1.69910 1.70458 1.71251 1.72611 1.74677 1.76076 1.78560 1.80579 1.83213 1.85827 1.88822 1.98345 2.01664 2.02359 2.03684 2.05104 2.07358 2.10832 2.12951 2.16743 2.17632 2.21364 2.22435 2.25949 2.28973 2.31934 2.33427 2.33614 2.36388 2.37546 2.39443 2.42103 2.45567 2.48658 2.55099 2.58497 2.60857 2.63244 2.66648 2.69558 2.70096 2.71134 2.74110 2.75664 2.77846 2.79645 2.82333 2.83827 2.87075 2.90282 3.07060 3.09038 3.09475 3.09937 3.11304 3.12279 3.13718 3.13991 3.15067 3.15730 3.16623 3.18692 3.19072 3.21303 3.23247 3.26935 3.29662 3.30306 3.31109 3.32532 3.33609 3.34577 3.37123 3.48358 3.60690 3.67698 3.68898 3.70087 3.71937 3.72830 3.75452 3.77643 3.79862 3.80099 3.81168 3.82651 3.83483 3.84785 3.87396 3.88385 3.89142 3.91332 3.92009 3.93046 3.93173 3.94706 3.95370 3.95849 3.97202 4.08945 4.22736 4.24006 4.36466 4.64425 4.64801 4.99954 5.00099 5.01088 5.01538 5.04172 5.07218 5.07792 5.08762 5.35509 5.37674 5.38729 5.41741 5.44749 5.46257 5.49594 5.57400 5.61757 5.64063 5.65563 5.67367 5.69665 5.71227 5.71876 5.80537 6.32598 6.33805 6.34270 6.40866 6.43817 6.44458 6.50496 6.62198 6.64761 14.54725 49.87262 49.87606 49.91043 49.91575 49.92829 49.94084 49.95901 49.97555 66.82496 66.84313 66.84792 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 1.154746 -0.489706 -0.391981 -0.500620 -1.010277 0.590131 0.584424 0.317391 0.317420 -0.726557 0.318812 -0.803928 0.417326 0.428432 0.416307 -0.707446 0.381344 -0.707986 0.392696 -0.738689 0.402677 0.353353 -0.630245 0.315187 0.313761 -0.761891 0.368900 0.396419 -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 1.154746 -0.489706 -0.391981 -0.500620 0.164277 0.020687 0.029705 -0.008711 0.002130 0.017341 -0.001297 0.003428 0.00000 -3.21582020e+00 -2.65108331e+00 -5.14338578e-01 1.08326360e+02 -1.49362090e+00 1.08300707e+02 2.09831460e+00 4.04036869e-01 9.79899376e+01 -16.4439 -0.0013 -0.0007 0.0008 6.8289 15.9044 33.4586 50.1810 52.8394 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 33.4381 49.7775 52.3888 58.7500 64.6864 77.0221 92.0320 95.2905 110.0098 125.3028 133.7457 141.0650 164.5133 189.2669 195.5046 203.0906 224.3443 231.3083 236.6242 241.7097 246.0365 265.6163 270.4472 329.8090 335.9845 345.0781 346.3262 381.1785 395.7432 409.8336 450.2188 457.9901 469.0899 477.8858 494.5090 509.9314 522.3066 535.3699 574.8752 592.5071 609.8932 698.5942 741.0415 742.6194 757.6356 802.0243 849.1227 910.4809 939.7975 970.5457 1013.1887 1042.9851 1134.2495 1291.0424 1599.9635 1605.4494 1610.1723 1625.1673 1637.8280 1651.0268 1653.8551 1741.9459 2245.3986 2637.9962 3285.5211 3356.2818 3403.6940 3440.5606 3445.7895 3452.8545 3548.0950 3723.0485 3742.9394 3748.9566 3815.9167 3826.8342 3833.6632 3836.0703 6.3318 7.4219 7.0619 5.5993 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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 -936.559275 2.877E-9 1.179E-5 0.2098257 0.2331913 -936.3260837 -936.3251395 -936.4009159 4.5775649,6.881517,-11.4590819,4.2322437,-12.825446,2.7095868 C01 [X(B1F3H16O8)] -1.8830978 3.5846092 1.1130165 2.3047472 -0.0758944 -0.0428259 -0.0556722 2.4039728 0.0931738 -0.0679368 0.0693407 2.3622037 -1.200401 -0.0622583 -0.3161391 -0.0383976 -0.6778884 -0.0666661 -0.2841143 -0.0709142 -0.7619517 -0.7998906 0.353324 -0.0019705 0.3395013 -1.1360943 0.000563 -0.0126578 0.0209591 -0.605722 -0.8875043 -0.2582575 0.1791513 -0.256614 -1.0638967 0.270587 0.1751312 0.2682165 -0.8250835 -1.478723 -0.2364434 0.2062798 -0.2444299 -1.334152 -0.3736569 0.210965 -0.3914483 -1.3110813 0.6737255 0.5903238 0.2263699 0.6003143 1.4597866 0.3246665 0.2221263 0.3067797 0.4795329 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5-May-2023 Gaussian 16 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:.6484,-1.6656,-.3949;-.5883,-1.9303,-1.012;1.402,-2.8356,-.301;1.3693,-.7066,-1.1598;.3973,-1.1154,.9655;.8745,-.2247,1.2325;-.5819,-1.0816,1.2669;.5637,.9772,-1.7135;-1.9561,-.5697,-1.381;-2.0192,-.9986,1.7833;-2.5582,-1.6403,1.3022;1.5104,1.037,1.6382;.8936,1.7396,1.3302;-2.3549,-.1127,1.5077;2.2981,1.1064,1.0542;-.0639,1.6934,-1.896;-.9328,1.2344,-1.9086;-2.4348,.2413,-1.6108;-2.6635,.6458,-.7501;-.3461,2.7685,.5904;-.2101,2.4986,-.3519;-.2354,3.7271,.619;3.5692,.8622,-.2066;3.0011,.2513,-.7016;3.6478,1.6393,-.7747;-2.7384,1.4664,.898;-3.4744,1.979,1.2538;-1.9535,2.0595,.8841; 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/ CONF50 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 56 955.5534411002 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) -0.0310621740 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407252 0.000000 1.394893 2.299271 0.000000 1.422848 2.313407 2.295965 0.000000 1.488799 2.355003 2.360640 2.372516 0.000000 2.185391 3.176001 3.073583 2.489990 1.045210 0.000000 2.148543 2.431816 3.077446 3.136326 1.025045 1.690143 0.000000 2.954664 3.205115 4.151547 1.946951 3.403463 3.196852 3.799145 0.000000 2.992727 1.964186 4.192540 3.335555 3.367768 3.868000 3.026796 2.975351 0.000000 3.507933 3.275559 4.407207 4.497694 2.553774 3.045644 1.529525 4.775247 3.193862 0.000000 3.628090 3.052883 4.436453 4.728501 3.020529 3.713799 2.054062 5.068739 2.950990 0.966294 0.000000 3.490128 4.498200 4.332374 3.299837 2.514874 1.469979 3.000701 3.483423 4.869719 4.077169 4.882090 0.000000 3.825144 4.598984 4.883849 3.522804 2.920703 1.966795 3.184391 3.155053 4.561184 4.023422 4.831132 0.984409 0.000000 3.879552 3.573973 4.979929 4.619263 2.978850 3.242987 2.034736 4.481272 2.951666 0.986694 1.554763 4.034773 3.743676 0.000000 3.536306 4.671441 4.263675 3.008520 2.925295 1.957057 3.623084 3.268802 5.180483 4.858158 5.584743 0.982995 1.565136 4.831313 0.000000 3.747428 3.766670 5.020426 2.890636 4.036061 3.787679 4.239379 0.969579 2.994579 4.960596 5.250129 3.924263 3.365546 4.482785 3.824485 0.000000 3.633297 3.307203 4.959854 3.102809 3.943420 3.906557 3.945909 1.530866 2.140157 4.449361 4.605995 4.311413 3.752426 3.937995 4.385525 0.982796 0.000000 3.823705 2.912730 5.089631 3.946298 4.061844 4.387813 3.669388 3.089169 0.969439 3.637359 3.470113 5.172477 4.687518 3.139547 5.500076 2.794860 1.825078 0.000000 4.054269 3.318304 5.371232 4.273196 3.925963 4.147966 3.374170 3.384170 1.541402 3.088286 3.074012 4.824834 4.263463 2.401701 5.299510 3.027958 2.164231 0.978111 0.000000 4.649861 4.970460 5.937734 4.252300 3.972149 3.295619 3.916168 3.056916 4.197893 4.291115 4.983760 2.746430 1.772791 3.630109 3.157437 2.723518 2.990463 3.949019 3.416606 0.000000 4.252035 4.493840 5.572781 3.663439 3.894302 3.332096 3.946709 2.183527 3.677284 4.479145 5.037911 3.009536 2.150270 3.857044 3.194750 1.747579 2.131683 3.410231 3.100106 0.989546 0.000000 5.557933 5.898432 6.826206 5.039532 4.895953 4.150278 4.864513 3.693432 5.042188 5.183673 5.888274 3.365072 2.393886 4.475037 3.670992 3.238891 3.617865 4.686174 4.155076 0.965414 1.566002 0.000000 3.867332 5.072661 4.287087 2.865132 3.917370 3.242474 4.814659 3.364110 5.827382 6.217134 6.788523 2.769939 3.207889 6.243695 1.806955 4.091956 4.827330 6.197219 6.260097 4.427103 4.121004 4.833730 0.000000 3.050192 4.211851 3.499487 1.946798 3.380378 2.913705 4.299910 2.737105 5.070409 5.739383 6.204763 2.883464 3.284039 5.805138 2.075669 3.591656 4.230641 5.511406 5.678498 4.382871 3.935085 4.929556 0.970049 0.000000 4.479187 5.544680 5.029188 3.292847 4.602476 3.898018 5.427872 3.291146 6.054014 6.754073 7.320126 3.279272 3.467927 6.656655 2.334697 3.877715 4.736182 6.296964 6.389081 4.369256 3.975073 4.623984 0.965857 1.533025 0.000000 4.790770 4.450705 6.089997 5.082291 4.062349 4.003070 3.358408 4.238290 3.154637 2.716175 3.138133 4.334171 3.667823 1.735629 5.051737 3.874379 3.345313 2.808415 1.842640 2.740992 3.003288 3.384305 6.432049 6.080872 6.603923 0.000000 5.744447 5.361545 7.026894 6.041446 4.964680 4.875362 4.211167 5.110232 3.967816 3.356263 3.733857 5.087578 4.375187 2.386015 5.841423 4.651236 4.124925 3.508048 2.539836 3.293810 3.674677 3.734896 7.279565 6.981414 7.413222 0.964888 0.000000 4.720384 4.623591 6.051944 4.782213 3.951292 3.651885 3.448817 3.775581 3.470369 3.188319 3.772205 3.689599 2.899536 2.295322 4.360401 3.381299 3.085726 3.124414 2.274487 1.781154 2.181648 2.408921 5.755295 5.507437 5.856867 0.983898 1.567237 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:1.2785,1.3436,.0979;.3205,2.1107,.7865;2.3979,2.1211,-.1988;1.677,.2404,.9033;.6693,.8334,-1.1611;.7392,-.1898,-1.3629;-.2806,1.1581,-1.3688;.3751,-.9551,1.7196;-1.3996,1.4156,1.4318;-1.6967,1.5986,-1.743;-1.8897,2.4326,-1.2947;.798,-1.6256,-1.6725;.0067,-2.0103,-1.2309;-2.3027,.9342,-1.3368;1.5689,-1.9501,-1.1562;-.4469,-1.3576,2.0394;-1.0707,-.599,2.0748;-2.1146,.872,1.7965;-2.5853,.5243,1.0127;-1.4243,-2.4222,-.269;-1.0789,-2.1565,.6194;-1.6863,-3.3485,-.1947;2.9872,-2.1226,-.0499;2.7576,-1.3047,.4183;2.8394,-2.8251,.5962;-3.1707,-.324,-.5147;-4.0839,-.5375,-.7415;-2.671,-1.1714,-.5007; 0.6107505 0.4994262 0.4004957 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= 1.67D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559274964553 -936.559274965 1 9.335145831352e+02 -4.130266592124e+03 1.304659426097e+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. PT106.200S Fri May 5 11:09:18 2023 -24.66158 -24.65644 -24.64807 -19.16177 -19.13736 -19.13478 -19.13471 -19.13413 -19.12928 -19.12248 -19.12187 -6.87520 -1.21301 -1.17178 -1.16467 -1.06292 -1.03290 -1.02957 -1.02314 -1.01495 -1.01422 -1.00867 -1.00017 -0.59930 -0.58229 -0.55616 -0.55050 -0.54599 -0.54052 -0.53597 -0.53373 -0.52969 -0.52399 -0.51333 -0.50302 -0.44510 -0.44144 -0.43177 -0.42811 -0.42362 -0.41190 -0.40987 -0.40168 -0.40061 -0.39651 -0.39095 -0.38047 -0.37914 -0.36728 -0.33857 -0.33688 -0.33469 -0.33000 -0.32822 -0.32546 -0.31903 -0.00481 0.01923 0.02449 0.03526 0.05415 0.06459 0.07994 0.08599 0.09169 0.10202 0.11539 0.12708 0.12829 0.13334 0.14486 0.14543 0.14710 0.15306 0.16648 0.17285 0.17632 0.18126 0.18763 0.19347 0.19916 0.20531 0.21195 0.21535 0.21740 0.22046 0.22484 0.23324 0.23904 0.24338 0.25340 0.25669 0.25958 0.26488 0.26907 0.27072 0.27420 0.27747 0.28589 0.28696 0.29664 0.29869 0.30466 0.30534 0.30926 0.31524 0.32503 0.33041 0.35243 0.36880 0.37521 0.38097 0.39811 0.40060 0.41890 0.42496 0.44206 0.45231 0.45904 0.47314 0.49523 0.50589 0.51450 0.52747 0.52903 0.53809 0.54659 0.55230 0.55349 0.55727 0.57483 0.57944 0.59898 0.60046 0.60831 0.61328 0.64425 0.65608 0.66366 0.67198 0.67670 0.69083 0.73184 0.78139 0.92405 0.93918 0.94994 0.95894 0.97867 0.98422 0.98796 1.00249 1.01479 1.01783 1.03232 1.03466 1.04405 1.05331 1.06389 1.06778 1.06835 1.08015 1.08655 1.10607 1.11971 1.12412 1.14022 1.14592 1.15321 1.18420 1.23792 1.25440 1.26768 1.27147 1.28139 1.28803 1.29736 1.31068 1.31501 1.32700 1.33414 1.35695 1.36592 1.36773 1.37905 1.38488 1.39493 1.40027 1.41025 1.42665 1.42894 1.44181 1.44394 1.45642 1.46991 1.48249 1.48977 1.50679 1.51420 1.53128 1.53958 1.55051 1.55545 1.58485 1.59629 1.61912 1.62762 1.63910 1.64901 1.67724 1.69910 1.70458 1.71251 1.72611 1.74677 1.76076 1.78560 1.80579 1.83213 1.85827 1.88822 1.98345 2.01664 2.02359 2.03684 2.05104 2.07358 2.10832 2.12951 2.16743 2.17632 2.21364 2.22435 2.25949 2.28973 2.31934 2.33427 2.33614 2.36388 2.37546 2.39443 2.42103 2.45567 2.48658 2.55099 2.58497 2.60857 2.63244 2.66648 2.69558 2.70096 2.71134 2.74110 2.75664 2.77846 2.79645 2.82333 2.83827 2.87075 2.90282 3.07060 3.09038 3.09475 3.09937 3.11304 3.12279 3.13718 3.13991 3.15067 3.15730 3.16623 3.18692 3.19072 3.21303 3.23247 3.26935 3.29662 3.30306 3.31109 3.32532 3.33609 3.34577 3.37123 3.48358 3.60690 3.67698 3.68898 3.70087 3.71937 3.72830 3.75452 3.77643 3.79862 3.80099 3.81168 3.82651 3.83483 3.84785 3.87396 3.88385 3.89142 3.91332 3.92009 3.93046 3.93173 3.94706 3.95370 3.95849 3.97202 4.08945 4.22736 4.24006 4.36466 4.64425 4.64801 4.99954 5.00099 5.01088 5.01538 5.04172 5.07218 5.07792 5.08762 5.35509 5.37674 5.38729 5.41741 5.44749 5.46257 5.49594 5.57400 5.61757 5.64063 5.65563 5.67367 5.69665 5.71227 5.71876 5.80537 6.32598 6.33805 6.34270 6.40866 6.43817 6.44458 6.50496 6.62198 6.64761 14.54725 49.87262 49.87606 49.91043 49.91575 49.92829 49.94084 49.95901 49.97555 66.82496 66.84313 66.84792 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 1.154747 -0.489706 -0.391982 -0.500620 -1.010278 0.590131 0.584424 0.317391 0.317420 -0.726557 0.318812 -0.803928 0.417326 0.428432 0.416307 -0.707445 0.381344 -0.707985 0.392696 -0.738690 0.402678 0.353354 -0.630245 0.315187 0.313761 -0.761891 0.368901 0.396419 -0.00000 -8.1738 -6.7384 -1.3073 10.6736 -70.9538 -65.4240 -96.5128 -2.2499 14.7405 -5.1417 6.6764 12.2062 -18.8826 -2.2499 14.7405 -5.1417 -119.4696 -65.7655 -3.0790 -41.2886 -37.5919 -11.5047 19.6993 4.5569 0.6331 -11.1148 -1448.0525 -955.3736 -866.8425 84.2166 163.4233 -23.6724 -42.8386 46.3359 18.5600 -436.0168 -428.5166 -369.6697 -40.6029 65.1871 27.5585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.559275 RMSD=4.289e-09 Dipole=-1.883098,3.5846106,1.1130156 Quadrupole=4.5775651,6.8815151,-11.4590802,4.2322467,-12.8254441,2.7095823 PG=C01 [X(B1F3H16O8)] 0 0.6483745313 -1.6655935674 -0.3949452681 0 -0.5883490393 -1.9303167494 -1.0120307656 0 1.4020083882 -2.8356093993 -0.3009968051 0 1.3693128925 -0.7065609204 -1.1597985679 0 0.3972538009 -1.1153946362 0.9654748721 0 0.8744874268 -0.2246505595 1.2324728355 0 -0.5819003277 -1.0815835453 1.2668586973 0 0.5636797051 0.977174714 -1.7135207993 0 -1.9560859977 -0.5697320198 -1.3809919116 0 -2.0192056239 -0.9986459126 1.7833092718 0 -2.5581875108 -1.6403409163 1.3022171793 0 1.510443822 1.0369959924 1.6382390581 0 0.8936101915 1.7396222974 1.3301903799 0 -2.3548610609 -0.1126847601 1.5076783577 0 2.2980705227 1.106401226 1.0541953243 0 -0.0638626841 1.6934098696 -1.8959540629 0 -0.9327672641 1.2343533233 -1.9085976035 0 -2.4348104937 0.2413251837 -1.6108211551 0 -2.6634921039 0.6457889585 -0.750115318 0 -0.3461159472 2.7685078072 0.5904180453 0 -0.2101343877 2.498647707 -0.3518588035 0 -0.2354198637 3.7271287649 0.6189956786 0 3.5692118035 0.8621509542 -0.206609574 0 3.0010776895 0.2512782256 -0.7016373339 0 3.6478256471 1.6392763937 -0.7747427175 0 -2.7383994307 1.466426559 0.8979938881 0 -3.4743524038 1.979049445 1.2538029161 0 -1.9534827625 2.0595253335 0.8840599362 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:.6484,-1.6656,-.3949;-.5883,-1.9303,-1.012;1.402,-2.8356,-.301;1.3693,-.7066,-1.1598;.3973,-1.1154,.9655;.8745,-.2247,1.2325;-.5819,-1.0816,1.2669;.5637,.9772,-1.7135;-1.9561,-.5697,-1.381;-2.0192,-.9986,1.7833;-2.5582,-1.6403,1.3022;1.5104,1.037,1.6382;.8936,1.7396,1.3302;-2.3549,-.1127,1.5077;2.2981,1.1064,1.0542;-.0639,1.6934,-1.896;-.9328,1.2344,-1.9086;-2.4348,.2413,-1.6108;-2.6635,.6458,-.7501;-.3461,2.7685,.5904;-.2101,2.4986,-.3519;-.2354,3.7271,.619;3.5692,.8622,-.2066;3.0011,.2513,-.7016;3.6478,1.6393,-.7747;-2.7384,1.4664,.898;-3.4744,1.979,1.2538;-1.9535,2.0595,.8841; 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/ CONF50 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 56 955.5534411002 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) -0.0310621740 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407252 0.000000 1.394893 2.299271 0.000000 1.422848 2.313407 2.295965 0.000000 1.488799 2.355003 2.360640 2.372516 0.000000 2.185391 3.176001 3.073583 2.489990 1.045210 0.000000 2.148543 2.431816 3.077446 3.136326 1.025045 1.690143 0.000000 2.954664 3.205115 4.151547 1.946951 3.403463 3.196852 3.799145 0.000000 2.992727 1.964186 4.192540 3.335555 3.367768 3.868000 3.026796 2.975351 0.000000 3.507933 3.275559 4.407207 4.497694 2.553774 3.045644 1.529525 4.775247 3.193862 0.000000 3.628090 3.052883 4.436453 4.728501 3.020529 3.713799 2.054062 5.068739 2.950990 0.966294 0.000000 3.490128 4.498200 4.332374 3.299837 2.514874 1.469979 3.000701 3.483423 4.869719 4.077169 4.882090 0.000000 3.825144 4.598984 4.883849 3.522804 2.920703 1.966795 3.184391 3.155053 4.561184 4.023422 4.831132 0.984409 0.000000 3.879552 3.573973 4.979929 4.619263 2.978850 3.242987 2.034736 4.481272 2.951666 0.986694 1.554763 4.034773 3.743676 0.000000 3.536306 4.671441 4.263675 3.008520 2.925295 1.957057 3.623084 3.268802 5.180483 4.858158 5.584743 0.982995 1.565136 4.831313 0.000000 3.747428 3.766670 5.020426 2.890636 4.036061 3.787679 4.239379 0.969579 2.994579 4.960596 5.250129 3.924263 3.365546 4.482785 3.824485 0.000000 3.633297 3.307203 4.959854 3.102809 3.943420 3.906557 3.945909 1.530866 2.140157 4.449361 4.605995 4.311413 3.752426 3.937995 4.385525 0.982796 0.000000 3.823705 2.912730 5.089631 3.946298 4.061844 4.387813 3.669388 3.089169 0.969439 3.637359 3.470113 5.172477 4.687518 3.139547 5.500076 2.794860 1.825078 0.000000 4.054269 3.318304 5.371232 4.273196 3.925963 4.147966 3.374170 3.384170 1.541402 3.088286 3.074012 4.824834 4.263463 2.401701 5.299510 3.027958 2.164231 0.978111 0.000000 4.649861 4.970460 5.937734 4.252300 3.972149 3.295619 3.916168 3.056916 4.197893 4.291115 4.983760 2.746430 1.772791 3.630109 3.157437 2.723518 2.990463 3.949019 3.416606 0.000000 4.252035 4.493840 5.572781 3.663439 3.894302 3.332096 3.946709 2.183527 3.677284 4.479145 5.037911 3.009536 2.150270 3.857044 3.194750 1.747579 2.131683 3.410231 3.100106 0.989546 0.000000 5.557933 5.898432 6.826206 5.039532 4.895953 4.150278 4.864513 3.693432 5.042188 5.183673 5.888274 3.365072 2.393886 4.475037 3.670992 3.238891 3.617865 4.686174 4.155076 0.965414 1.566002 0.000000 3.867332 5.072661 4.287087 2.865132 3.917370 3.242474 4.814659 3.364110 5.827382 6.217134 6.788523 2.769939 3.207889 6.243695 1.806955 4.091956 4.827330 6.197219 6.260097 4.427103 4.121004 4.833730 0.000000 3.050192 4.211851 3.499487 1.946798 3.380378 2.913705 4.299910 2.737105 5.070409 5.739383 6.204763 2.883464 3.284039 5.805138 2.075669 3.591656 4.230641 5.511406 5.678498 4.382871 3.935085 4.929556 0.970049 0.000000 4.479187 5.544680 5.029188 3.292847 4.602476 3.898018 5.427872 3.291146 6.054014 6.754073 7.320126 3.279272 3.467927 6.656655 2.334697 3.877715 4.736182 6.296964 6.389081 4.369256 3.975073 4.623984 0.965857 1.533025 0.000000 4.790770 4.450705 6.089997 5.082291 4.062349 4.003070 3.358408 4.238290 3.154637 2.716175 3.138133 4.334171 3.667823 1.735629 5.051737 3.874379 3.345313 2.808415 1.842640 2.740992 3.003288 3.384305 6.432049 6.080872 6.603923 0.000000 5.744447 5.361545 7.026894 6.041446 4.964680 4.875362 4.211167 5.110232 3.967816 3.356263 3.733857 5.087578 4.375187 2.386015 5.841423 4.651236 4.124925 3.508048 2.539836 3.293810 3.674677 3.734896 7.279565 6.981414 7.413222 0.964888 0.000000 4.720384 4.623591 6.051944 4.782213 3.951292 3.651885 3.448817 3.775581 3.470369 3.188319 3.772205 3.689599 2.899536 2.295322 4.360401 3.381299 3.085726 3.124414 2.274487 1.781154 2.181648 2.408921 5.755295 5.507437 5.856867 0.983898 1.567237 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:1.2785,1.3436,.0979;.3205,2.1107,.7865;2.3979,2.1211,-.1988;1.677,.2404,.9033;.6693,.8334,-1.1611;.7392,-.1898,-1.3629;-.2806,1.1581,-1.3688;.3751,-.9551,1.7196;-1.3996,1.4156,1.4318;-1.6967,1.5986,-1.743;-1.8897,2.4326,-1.2947;.798,-1.6256,-1.6725;.0067,-2.0103,-1.2309;-2.3027,.9342,-1.3368;1.5689,-1.9501,-1.1562;-.4469,-1.3576,2.0394;-1.0707,-.599,2.0748;-2.1146,.872,1.7965;-2.5853,.5243,1.0127;-1.4243,-2.4222,-.269;-1.0789,-2.1565,.6194;-1.6863,-3.3485,-.1947;2.9872,-2.1226,-.0499;2.7576,-1.3047,.4183;2.8394,-2.8251,.5962;-3.1707,-.324,-.5147;-4.0839,-.5375,-.7415;-2.671,-1.1714,-.5007; 0.6107505 0.4994262 0.4004957 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= 1.67D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559274964553 -936.559274965 1 9.335145831352e+02 -4.130266592124e+03 1.304659426097e+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 7.7272 160.45 0.0464 0.000 56 57 0.68375 -936.275304997 2 Singlet-A 7.8787 157.37 0.0464 0.000 55 57 0.67472 56 58 -0.10716 3 Singlet-A 7.9520 155.92 0.0676 0.000 52 57 -0.10712 52 58 -0.10003 54 57 0.62435 54 58 0.23476 4 Singlet-A 8.0135 154.72 0.0199 0.000 53 57 0.66258 53 59 -0.15358 5 Singlet-A 8.1382 152.35 0.1027 0.000 50 58 0.13275 52 57 0.64739 54 57 0.15637 6 Singlet-A 8.2088 151.04 0.0843 0.000 51 57 0.65913 51 58 -0.12997 51 59 -0.11813 7 Singlet-A 8.2365 150.53 0.0213 0.000 50 57 0.65603 50 58 -0.10314 52 58 0.15154 8 Singlet-A 8.5611 144.82 0.0006 0.000 55 57 0.11358 56 58 0.68220 9 Singlet-A 8.7171 142.23 0.0006 0.000 54 58 -0.11073 55 58 0.67018 10 Singlet-A 8.7368 141.91 0.0143 0.000 52 57 0.12166 54 57 -0.18449 54 58 0.48830 56 59 0.42943 11 Singlet-A 8.7382 141.89 0.0026 0.000 54 57 0.13279 54 58 -0.37585 55 58 -0.16515 56 59 0.52938 12 Singlet-A 8.8679 139.81 0.0074 0.000 49 57 0.10807 50 57 -0.10744 52 58 0.20942 53 57 0.13741 53 58 0.57852 53 59 0.15341 13 Singlet-A 8.8979 139.34 0.0292 0.000 49 57 -0.18848 50 57 0.10354 52 58 -0.33766 55 59 0.51878 56 60 0.10153 14 Singlet-A 8.9116 139.13 0.0074 0.000 49 57 0.20423 50 57 -0.11098 51 58 -0.18375 52 58 0.36093 53 58 -0.22471 53 59 -0.10175 55 59 0.40403 56 60 0.12449 15 Singlet-A 8.9297 138.84 0.0182 0.000 55 59 -0.16159 56 60 0.65767 56 63 -0.10206 16 Singlet-A 8.9502 138.53 0.0233 0.000 53 57 0.15318 53 58 -0.22230 53 59 0.55529 53 61 -0.18832 54 59 -0.16007 17 Singlet-A 8.9720 138.19 0.0168 0.000 49 57 -0.21662 50 58 0.35100 52 58 0.29360 54 58 0.11408 54 59 0.42853 18 Singlet-A 9.0036 137.71 0.0005 0.000 50 58 -0.44275 53 59 0.17131 54 59 0.45514 19 Singlet-A 9.0476 137.04 0.0193 0.000 50 58 -0.20528 51 57 0.14752 51 58 0.53807 51 59 0.19225 52 58 0.14518 52 59 0.12395 20 Singlet-A 9.0753 136.62 0.0069 0.000 49 57 0.55882 50 58 0.20134 50 59 -0.19180 51 58 0.11233 52 58 -0.16363 54 59 0.19962 PT5506S Fri May 5 11:20:48 2023 -24.66158 -24.65644 -24.64807 -19.16177 -19.13736 -19.13478 -19.13471 -19.13413 -19.12928 -19.12248 -19.12187 -6.87520 -1.21301 -1.17178 -1.16467 -1.06292 -1.03290 -1.02957 -1.02314 -1.01495 -1.01422 -1.00867 -1.00017 -0.59930 -0.58229 -0.55616 -0.55050 -0.54599 -0.54052 -0.53597 -0.53373 -0.52969 -0.52399 -0.51333 -0.50302 -0.44510 -0.44144 -0.43177 -0.42811 -0.42362 -0.41190 -0.40987 -0.40168 -0.40061 -0.39651 -0.39095 -0.38047 -0.37914 -0.36728 -0.33857 -0.33688 -0.33469 -0.33000 -0.32822 -0.32546 -0.31903 -0.00481 0.01923 0.02449 0.03526 0.05415 0.06459 0.07994 0.08599 0.09169 0.10202 0.11539 0.12708 0.12829 0.13334 0.14486 0.14543 0.14710 0.15306 0.16648 0.17285 0.17632 0.18126 0.18763 0.19347 0.19916 0.20531 0.21195 0.21535 0.21740 0.22046 0.22484 0.23324 0.23904 0.24338 0.25340 0.25669 0.25958 0.26488 0.26907 0.27072 0.27420 0.27747 0.28589 0.28696 0.29664 0.29869 0.30466 0.30534 0.30926 0.31524 0.32503 0.33041 0.35243 0.36880 0.37521 0.38097 0.39811 0.40060 0.41890 0.42496 0.44206 0.45231 0.45904 0.47314 0.49523 0.50589 0.51450 0.52747 0.52903 0.53809 0.54659 0.55230 0.55349 0.55727 0.57483 0.57944 0.59898 0.60046 0.60831 0.61328 0.64425 0.65608 0.66366 0.67198 0.67670 0.69083 0.73184 0.78139 0.92405 0.93918 0.94994 0.95894 0.97867 0.98422 0.98796 1.00249 1.01479 1.01783 1.03232 1.03466 1.04405 1.05331 1.06389 1.06778 1.06835 1.08015 1.08655 1.10607 1.11971 1.12412 1.14022 1.14592 1.15321 1.18420 1.23792 1.25440 1.26768 1.27147 1.28139 1.28803 1.29736 1.31068 1.31501 1.32700 1.33414 1.35695 1.36592 1.36773 1.37905 1.38488 1.39493 1.40027 1.41025 1.42665 1.42894 1.44181 1.44394 1.45642 1.46991 1.48249 1.48977 1.50679 1.51420 1.53128 1.53958 1.55051 1.55545 1.58485 1.59629 1.61912 1.62762 1.63910 1.64901 1.67724 1.69910 1.70458 1.71251 1.72611 1.74677 1.76076 1.78560 1.80579 1.83213 1.85827 1.88822 1.98345 2.01664 2.02359 2.03684 2.05104 2.07358 2.10832 2.12951 2.16743 2.17632 2.21364 2.22435 2.25949 2.28973 2.31934 2.33427 2.33614 2.36388 2.37546 2.39443 2.42103 2.45567 2.48658 2.55099 2.58497 2.60857 2.63244 2.66648 2.69558 2.70096 2.71134 2.74110 2.75664 2.77846 2.79645 2.82333 2.83827 2.87075 2.90282 3.07060 3.09038 3.09475 3.09937 3.11304 3.12279 3.13718 3.13991 3.15067 3.15730 3.16623 3.18692 3.19072 3.21303 3.23247 3.26935 3.29662 3.30306 3.31109 3.32532 3.33609 3.34577 3.37123 3.48358 3.60690 3.67698 3.68898 3.70087 3.71937 3.72830 3.75452 3.77643 3.79862 3.80099 3.81168 3.82651 3.83483 3.84785 3.87396 3.88385 3.89142 3.91332 3.92009 3.93046 3.93173 3.94706 3.95370 3.95849 3.97202 4.08945 4.22736 4.24006 4.36466 4.64425 4.64801 4.99954 5.00099 5.01088 5.01538 5.04172 5.07218 5.07792 5.08762 5.35509 5.37674 5.38729 5.41741 5.44749 5.46257 5.49594 5.57400 5.61757 5.64063 5.65563 5.67367 5.69665 5.71227 5.71876 5.80537 6.32598 6.33805 6.34270 6.40866 6.43817 6.44458 6.50496 6.62198 6.64761 14.54725 49.87262 49.87606 49.91043 49.91575 49.92829 49.94084 49.95901 49.97555 66.82496 66.84313 66.84792 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 1.154747 -0.489706 -0.391982 -0.500620 -1.010278 0.590131 0.584424 0.317391 0.317420 -0.726557 0.318812 -0.803928 0.417326 0.428432 0.416307 -0.707445 0.381344 -0.707985 0.392696 -0.738690 0.402678 0.353354 -0.630245 0.315187 0.313761 -0.761891 0.368901 0.396419 -0.00000 -8.1738 -6.7384 -1.3073 10.6736 -70.9538 -65.4240 -96.5128 -2.2499 14.7405 -5.1417 6.6764 12.2062 -18.8826 -2.2499 14.7405 -5.1417 -119.4696 -65.7655 -3.0790 -41.2886 -37.5919 -11.5047 19.6993 4.5569 0.6331 -11.1148 -1448.0525 -955.3736 -866.8425 84.2166 163.4233 -23.6724 -42.8386 46.3359 18.5600 -436.0168 -428.5166 -369.6697 -40.6029 65.1871 27.5585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.559275 RMSD=4.289e-09 PG=C01 [X(B1F3H16O8)] 0 0.6483745313 -1.6655935674 -0.3949452681 0 -0.5883490393 -1.9303167494 -1.0120307656 0 1.4020083882 -2.8356093993 -0.3009968051 0 1.3693128925 -0.7065609204 -1.1597985679 0 0.3972538009 -1.1153946362 0.9654748721 0 0.8744874268 -0.2246505595 1.2324728355 0 -0.5819003277 -1.0815835453 1.2668586973 0 0.5636797051 0.977174714 -1.7135207993 0 -1.9560859977 -0.5697320198 -1.3809919116 0 -2.0192056239 -0.9986459126 1.7833092718 0 -2.5581875108 -1.6403409163 1.3022171793 0 1.510443822 1.0369959924 1.6382390581 0 0.8936101915 1.7396222974 1.3301903799 0 -2.3548610609 -0.1126847601 1.5076783577 0 2.2980705227 1.106401226 1.0541953243 0 -0.0638626841 1.6934098696 -1.8959540629 0 -0.9327672641 1.2343533233 -1.9085976035 0 -2.4348104937 0.2413251837 -1.6108211551 0 -2.6634921039 0.6457889585 -0.750115318 0 -0.3461159472 2.7685078072 0.5904180453 0 -0.2101343877 2.498647707 -0.3518588035 0 -0.2354198637 3.7271287649 0.6189956786 0 3.5692118035 0.8621509542 -0.206609574 0 3.0010776895 0.2512782256 -0.7016373339 0 3.6478256471 1.6392763937 -0.7747427175 0 -2.7383994307 1.466426559 0.8979938881 0 -3.4743524038 1.979049445 1.2538029161 0 -1.9534827625 2.0595253335 0.8840599362 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:.6484,-1.6656,-.3949;-.5883,-1.9303,-1.012;1.402,-2.8356,-.301;1.3693,-.7066,-1.1598;.3973,-1.1154,.9655;.8745,-.2247,1.2325;-.5819,-1.0816,1.2669;.5637,.9772,-1.7135;-1.9561,-.5697,-1.381;-2.0192,-.9986,1.7833;-2.5582,-1.6403,1.3022;1.5104,1.037,1.6382;.8936,1.7396,1.3302;-2.3549,-.1127,1.5077;2.2981,1.1064,1.0542;-.0639,1.6934,-1.896;-.9328,1.2344,-1.9086;-2.4348,.2413,-1.6108;-2.6635,.6458,-.7501;-.3461,2.7685,.5904;-.2101,2.4986,-.3519;-.2354,3.7271,.619;3.5692,.8622,-.2066;3.0011,.2513,-.7016;3.6478,1.6393,-.7747;-2.7384,1.4664,.898;-3.4744,1.979,1.2538;-1.9535,2.0595,.8841; 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/ CONF50 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 56 955.5534411002 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) -0.0310621740 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407252 0.000000 1.394893 2.299271 0.000000 1.422848 2.313407 2.295965 0.000000 1.488799 2.355003 2.360640 2.372516 0.000000 2.185391 3.176001 3.073583 2.489990 1.045210 0.000000 2.148543 2.431816 3.077446 3.136326 1.025045 1.690143 0.000000 2.954664 3.205115 4.151547 1.946951 3.403463 3.196852 3.799145 0.000000 2.992727 1.964186 4.192540 3.335555 3.367768 3.868000 3.026796 2.975351 0.000000 3.507933 3.275559 4.407207 4.497694 2.553774 3.045644 1.529525 4.775247 3.193862 0.000000 3.628090 3.052883 4.436453 4.728501 3.020529 3.713799 2.054062 5.068739 2.950990 0.966294 0.000000 3.490128 4.498200 4.332374 3.299837 2.514874 1.469979 3.000701 3.483423 4.869719 4.077169 4.882090 0.000000 3.825144 4.598984 4.883849 3.522804 2.920703 1.966795 3.184391 3.155053 4.561184 4.023422 4.831132 0.984409 0.000000 3.879552 3.573973 4.979929 4.619263 2.978850 3.242987 2.034736 4.481272 2.951666 0.986694 1.554763 4.034773 3.743676 0.000000 3.536306 4.671441 4.263675 3.008520 2.925295 1.957057 3.623084 3.268802 5.180483 4.858158 5.584743 0.982995 1.565136 4.831313 0.000000 3.747428 3.766670 5.020426 2.890636 4.036061 3.787679 4.239379 0.969579 2.994579 4.960596 5.250129 3.924263 3.365546 4.482785 3.824485 0.000000 3.633297 3.307203 4.959854 3.102809 3.943420 3.906557 3.945909 1.530866 2.140157 4.449361 4.605995 4.311413 3.752426 3.937995 4.385525 0.982796 0.000000 3.823705 2.912730 5.089631 3.946298 4.061844 4.387813 3.669388 3.089169 0.969439 3.637359 3.470113 5.172477 4.687518 3.139547 5.500076 2.794860 1.825078 0.000000 4.054269 3.318304 5.371232 4.273196 3.925963 4.147966 3.374170 3.384170 1.541402 3.088286 3.074012 4.824834 4.263463 2.401701 5.299510 3.027958 2.164231 0.978111 0.000000 4.649861 4.970460 5.937734 4.252300 3.972149 3.295619 3.916168 3.056916 4.197893 4.291115 4.983760 2.746430 1.772791 3.630109 3.157437 2.723518 2.990463 3.949019 3.416606 0.000000 4.252035 4.493840 5.572781 3.663439 3.894302 3.332096 3.946709 2.183527 3.677284 4.479145 5.037911 3.009536 2.150270 3.857044 3.194750 1.747579 2.131683 3.410231 3.100106 0.989546 0.000000 5.557933 5.898432 6.826206 5.039532 4.895953 4.150278 4.864513 3.693432 5.042188 5.183673 5.888274 3.365072 2.393886 4.475037 3.670992 3.238891 3.617865 4.686174 4.155076 0.965414 1.566002 0.000000 3.867332 5.072661 4.287087 2.865132 3.917370 3.242474 4.814659 3.364110 5.827382 6.217134 6.788523 2.769939 3.207889 6.243695 1.806955 4.091956 4.827330 6.197219 6.260097 4.427103 4.121004 4.833730 0.000000 3.050192 4.211851 3.499487 1.946798 3.380378 2.913705 4.299910 2.737105 5.070409 5.739383 6.204763 2.883464 3.284039 5.805138 2.075669 3.591656 4.230641 5.511406 5.678498 4.382871 3.935085 4.929556 0.970049 0.000000 4.479187 5.544680 5.029188 3.292847 4.602476 3.898018 5.427872 3.291146 6.054014 6.754073 7.320126 3.279272 3.467927 6.656655 2.334697 3.877715 4.736182 6.296964 6.389081 4.369256 3.975073 4.623984 0.965857 1.533025 0.000000 4.790770 4.450705 6.089997 5.082291 4.062349 4.003070 3.358408 4.238290 3.154637 2.716175 3.138133 4.334171 3.667823 1.735629 5.051737 3.874379 3.345313 2.808415 1.842640 2.740992 3.003288 3.384305 6.432049 6.080872 6.603923 0.000000 5.744447 5.361545 7.026894 6.041446 4.964680 4.875362 4.211167 5.110232 3.967816 3.356263 3.733857 5.087578 4.375187 2.386015 5.841423 4.651236 4.124925 3.508048 2.539836 3.293810 3.674677 3.734896 7.279565 6.981414 7.413222 0.964888 0.000000 4.720384 4.623591 6.051944 4.782213 3.951292 3.651885 3.448817 3.775581 3.470369 3.188319 3.772205 3.689599 2.899536 2.295322 4.360401 3.381299 3.085726 3.124414 2.274487 1.781154 2.181648 2.408921 5.755295 5.507437 5.856867 0.983898 1.567237 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:1.2785,1.3436,.0979;.3205,2.1107,.7865;2.3979,2.1211,-.1988;1.677,.2404,.9033;.6693,.8334,-1.1611;.7392,-.1898,-1.3629;-.2806,1.1581,-1.3688;.3751,-.9551,1.7196;-1.3996,1.4156,1.4318;-1.6967,1.5986,-1.743;-1.8897,2.4326,-1.2947;.798,-1.6256,-1.6725;.0067,-2.0103,-1.2309;-2.3027,.9342,-1.3368;1.5689,-1.9501,-1.1562;-.4469,-1.3576,2.0394;-1.0707,-.599,2.0748;-2.1146,.872,1.7965;-2.5853,.5243,1.0127;-1.4243,-2.4222,-.269;-1.0789,-2.1565,.6194;-1.6863,-3.3485,-.1947;2.9872,-2.1226,-.0499;2.7576,-1.3047,.4183;2.8394,-2.8251,.5962;-3.1707,-.324,-.5147;-4.0839,-.5375,-.7415;-2.671,-1.1714,-.5007; 0.6107505 0.4994262 0.4004957 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= 4.06D-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= 678 677 677 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565416706194 -936.602922753560 -0.037506047366 -936.603092875675 -0.000170122115 -936.603246836210 -0.000153960535 -936.603256542547 -0.000009706337 -936.603257420938 -0.000000878390 -936.603257453730 -0.000000032792 -936.603257464465 -0.000000010735 -936.603257464465 0.000000000000 -936.603257464 9 9.333912985685e+02 -4.130606896316e+03 1.305079032355e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.75002 5.77999 5.78565 5.80293 5.81334 5.84052 5.84737 5.88092 5.91511 5.93834 5.96861 6.11404 6.45512 6.46083 6.50408 6.52241 6.56575 6.58697 6.64061 6.64520 6.64636 6.65169 6.66097 6.70820 6.72785 6.74460 6.75712 6.79084 6.86327 6.87488 6.91636 6.93354 6.94401 6.95953 6.96936 6.97558 6.98536 7.00159 7.01061 7.01879 7.03379 7.05172 7.06743 7.08528 7.09769 7.11843 7.13924 7.16114 7.16480 7.22482 7.35716 7.37011 7.38547 7.43444 7.45550 7.67503 8.04380 8.05198 14.35946 14.37319 14.37604 14.37866 14.38201 14.38457 14.39379 14.40070 14.42096 14.42961 14.43314 14.44074 14.44440 14.45024 14.45718 14.46315 14.46598 14.47244 14.47945 14.48626 14.50109 14.51006 14.53785 14.58516 14.67244 14.67771 14.68085 14.68891 14.69844 14.70931 14.71346 14.77443 14.91273 15.04651 15.04722 15.04925 15.06456 15.08131 15.09012 15.09169 15.99496 19.32514 19.34020 19.36424 19.36827 19.37242 19.39201 19.40344 19.40798 19.43968 19.48919 19.50486 19.57184 19.59978 19.63077 19.64042 50.00231 50.02553 50.03336 50.05085 50.06112 50.07431 50.09656 50.15086 66.98373 67.06872 67.07542 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 1.281418 -0.449864 -0.591636 -0.431369 -1.132832 0.715764 0.687520 0.332789 0.357182 -0.799676 0.288371 -0.945979 0.468619 0.482901 0.459730 -0.761947 0.407823 -0.778176 0.409373 -0.760123 0.460129 0.307941 -0.683544 0.381025 0.285267 -0.741348 0.318754 0.431887 -0.00000 -8.0526 -6.7002 -1.4354 10.5734 -70.1652 -65.0304 -94.8734 -2.3788 14.1023 -4.9516 6.5245 11.6593 -18.1838 -2.3788 14.1023 -4.9516 -116.9360 -65.2252 -3.2940 -40.2231 -37.8033 -11.8443 18.4798 4.3038 0.3666 -10.4604 -1436.1870 -953.2079 -853.0616 79.1487 156.4002 -23.5787 -41.9790 42.6835 17.5627 -433.3087 -423.4255 -364.6391 -37.0114 63.1711 25.8824 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF50water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6032575 RMSD=9.801e-09 Dipole=-1.8406678,3.5469856,1.1557005 Quadrupole=4.580259,6.4742169,-11.0544759,4.1266463,-12.2962439,2.5603512 PG=C01 [X(B1F3H16O8)] 0 0.6483745313 -1.6655935674 -0.3949452681 0 -0.5883490393 -1.9303167494 -1.0120307656 0 1.4020083882 -2.8356093993 -0.3009968051 0 1.3693128925 -0.7065609204 -1.1597985679 0 0.3972538009 -1.1153946362 0.9654748721 0 0.8744874268 -0.2246505595 1.2324728355 0 -0.5819003277 -1.0815835453 1.2668586973 0 0.5636797051 0.977174714 -1.7135207993 0 -1.9560859977 -0.5697320198 -1.3809919116 0 -2.0192056239 -0.9986459126 1.7833092718 0 -2.5581875108 -1.6403409163 1.3022171793 0 1.510443822 1.0369959924 1.6382390581 0 0.8936101915 1.7396222974 1.3301903799 0 -2.3548610609 -0.1126847601 1.5076783577 0 2.2980705227 1.106401226 1.0541953243 0 -0.0638626841 1.6934098696 -1.8959540629 0 -0.9327672641 1.2343533233 -1.9085976035 0 -2.4348104937 0.2413251837 -1.6108211551 0 -2.6634921039 0.6457889585 -0.750115318 0 -0.3461159472 2.7685078072 0.5904180453 0 -0.2101343877 2.498647707 -0.3518588035 0 -0.2354198637 3.7271287649 0.6189956786 0 3.5692118035 0.8621509542 -0.206609574 0 3.0010776895 0.2512782256 -0.7016373339 0 3.6478256471 1.6392763937 -0.7747427175 0 -2.7383994307 1.466426559 0.8979938881 0 -3.4743524038 1.979049445 1.2538029161 0 -1.9534827625 2.0595253335 0.8840599362