Gaussian 16 GINC-CIBELES2-046 LAMSABHI Optimization 5H2O-solo/ CONF22 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.7031,-.6615,1.9389;-.357,.1819,2.2475;.051,-1.0639,1.4488;-2.7777,.8375,.1662;1.3579,-1.6093,.4475;1.621,-.7141,.1275;-.3774,1.2827,-1.7582;-.2801,.682,-2.5033;.9026,-2.0067,-.3013;-1.0664,.8636,-1.1907;-2.2282,.121,-.1658;-1.7057,-.1736,.6156;1.9004,.9025,-.3578;1.0819,1.0767,-.8797;2.606,.8837,-1.0113; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071298/Gau-17555.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071298/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF22 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 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 (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 1 1 1 3 4 5 5 6 7 7 7 10 11 13 13 2 3 12 5 11 6 9 13 8 10 14 11 12 14 15 0.9624 0.9852 1.7304 1.7344 0.962 0.9865 0.9623 1.7108 0.962 0.9862 1.7157 1.7181 0.9851 0.9863 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 6 8 8 10 4 4 10 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 12 12 6 9 9 10 14 14 10 12 12 14 15 15 104.0122 101.9182 100.2661 95.904 102.8611 104.3879 104.5382 103.6288 104.3895 105.6749 104.595 104.1053 100.4527 107.0985 104.6388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 1 7 1 5 7 1 7 3 6 10 12 14 3 6 10 12 14 5 13 11 11 13 5 13 11 11 13 7 2 5 13 1 7 2 5 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8502 178.3977 176.6201 177.2032 178.6536 182.7274 179.1564 179.7382 177.7533 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 12 12 2 2 3 3 3 3 9 9 8 8 14 14 8 8 10 10 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 5 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13 6 9 6 9 4 10 4 10 14 15 14 15 4 12 4 12 6 15 6 15 -34.8913 -140.4795 68.8843 -36.7039 -49.6842 60.5328 -156.1552 -45.9383 -67.347 -176.4301 36.4109 -72.6721 -140.7405 109.53 111.0146 1.2851 -66.3631 44.0389 42.3436 152.7456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 175 A 170 A 260 175 210.9291806194 15 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= 170 RedAO= T EigKep= 3.85D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 59 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00018 0.00035 0.00118 0.00188 0.00400 0.00759 0.00885 0.01237 0.01410 0.01491 0.01839 0.02035 0.02254 0.03059 0.03665 0.04205 0.04724 0.05222 0.06298 0.06679 0.07070 0.07561 0.08304 0.08785 0.09291 0.10895 0.12146 0.15787 0.42405 0.47264 0.49474 0.51352 0.51945 0.54251 0.54920 0.55164 0.58762 0.68674 -6.31925318e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.82307 1.86314 3.32328 3.31516 1.82328 1.86339 1.82366 3.32376 1.82360 1.86338 3.33044 3.31208 1.86281 1.86257 1.82343 1.83646 1.92738 1.87950 1.85292 1.91633 1.83705 1.83526 1.91584 1.87701 1.91990 1.83570 1.90111 1.87397 1.92916 1.83494 3.12705 3.06881 3.12775 3.11332 3.09739 3.16653 3.09234 3.12107 3.08108 3.18215 -1.60052 2.71033 0.45904 -1.51329 -0.33663 1.73376 -2.33569 -0.26529 -0.60722 -2.61259 1.43088 -0.57449 -2.24834 2.03643 1.99191 -0.00650 -1.58184 0.48411 0.40693 2.47288 0.00029 0.00029 0.00004 0.00016 0.00026 -0.00007 0.00008 -0.00011 0.00002 0.00021 -0.00002 0.00012 0.00035 0.00021 0.00017 -0.00001 -0.00004 -0.00001 0.00024 -0.00006 -0.00005 0.00003 -0.00004 0.00003 -0.00007 0.00014 0.00002 0.00005 -0.00009 0.00008 -0.00028 0.00000 -0.00009 0.00012 -0.00002 -0.00001 0.00004 0.00005 -0.00004 -0.00003 0.00003 0.00004 -0.00009 -0.00008 0.00000 0.00004 0.00002 0.00006 -0.00001 -0.00008 0.00001 -0.00007 0.00007 -0.00008 0.00012 -0.00003 0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00005 0.00001 0.00001 0.00000 -0.00008 0.00000 -0.00000 -0.00005 0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00000 0.00001 -0.00010 0.00002 0.00001 -0.00004 0.00005 -0.00006 -0.00002 -0.00001 0.00003 -0.00005 0.00003 -0.00001 -0.00001 -0.00001 -0.00006 -0.00002 -0.00005 -0.00001 0.00004 -0.00000 -0.00007 0.00026 0.00028 0.00017 0.00018 -0.00034 -0.00043 -0.00026 -0.00035 0.00009 0.00006 -0.00001 -0.00003 0.00021 0.00027 0.00025 0.00030 -0.00018 -0.00024 -0.00018 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00005 0.00001 0.00001 0.00000 -0.00008 0.00000 -0.00000 -0.00005 0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00000 0.00001 -0.00010 0.00002 0.00001 -0.00004 0.00005 -0.00006 -0.00002 -0.00001 0.00003 -0.00005 0.00003 -0.00001 -0.00001 -0.00001 -0.00006 -0.00002 -0.00005 -0.00001 0.00004 -0.00000 -0.00007 0.00026 0.00028 0.00017 0.00018 -0.00034 -0.00043 -0.00026 -0.00035 0.00009 0.00006 -0.00001 -0.00003 0.00021 0.00027 0.00025 0.00030 -0.00018 -0.00024 -0.00018 -0.00023 1.82308 1.86315 3.32328 3.31522 1.82329 1.86339 1.82366 3.32368 1.82360 1.86338 3.33039 3.31211 1.86281 1.86258 1.82344 1.83643 1.92733 1.87950 1.85293 1.91624 1.83707 1.83527 1.91579 1.87706 1.91984 1.83568 1.90111 1.87400 1.92911 1.83496 3.12704 3.06879 3.12774 3.11326 3.09737 3.16649 3.09232 3.12112 3.08108 3.18208 -1.60026 2.71061 0.45921 -1.51311 -0.33697 1.73334 -2.33595 -0.26565 -0.60714 -2.61253 1.43088 -0.57452 -2.24813 2.03670 1.99216 -0.00620 -1.58202 0.48387 0.40675 2.47264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000117 0.000590 0.000172 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.920568e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 6 7 7 7 10 11 13 13 2 3 12 5 11 6 9 13 8 10 14 11 12 14 15 0.9647 0.9859 1.7586 1.7543 0.9648 0.9861 0.965 1.7589 0.965 0.9861 1.7624 1.7527 0.9858 0.9856 0.9649 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 3 3 6 8 8 10 4 4 10 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 12 12 6 9 9 10 14 14 10 12 12 14 15 15 105.2214 110.4308 107.6874 106.1642 109.7977 105.2553 105.1528 109.7693 107.545 110.0022 105.1778 108.9258 107.3706 110.5329 105.1341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 7 1 7 1 5 7 1 3 6 10 12 14 3 6 10 12 5 13 11 11 13 5 13 11 11 7 2 5 13 1 7 2 5 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.1668 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8296 179.2069 178.38 177.4673 181.4291 177.1778 178.8243 176.5331 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 12 12 2 2 3 3 3 3 9 9 8 8 14 14 8 8 10 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 5 5 5 5 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 6 9 6 9 4 10 4 10 14 15 14 15 4 12 4 12 6 15 6 -91.7031 155.2905 26.3013 -86.705 -19.2875 99.3373 -133.8251 -15.2003 -34.7913 -149.6905 81.9835 -32.9158 -128.8205 116.679 114.1281 -0.3725 -90.6328 27.7373 23.3152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0108081357 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.7031,-.6615,1.9389;-.357,.1819,2.2475;.051,-1.0639,1.4488;-2.7777,.8375,.1662;1.3579,-1.6093,.4475;1.621,-.7141,.1275;-.3774,1.2827,-1.7582;-.2801,.682,-2.5033;.9026,-2.0067,-.3013;-1.0664,.8636,-1.1907;-2.2282,.121,-.1658;-1.7057,-.1736,.6156;1.9004,.9025,-.3578;1.0819,1.0767,-.8797;2.606,.8837,-1.0113; 0.000000 0.962418 0.000000 0.985249 1.534976 0.000000 3.113394 3.259041 3.641653 0.000000 2.714851 3.064166 1.734428 4.813473 0.000000 2.947122 3.034733 2.081675 4.664509 0.986480 0.000000 4.189806 4.154248 3.996861 3.108595 4.029928 3.396528 0.000000 4.660155 4.777662 4.333247 3.659065 4.079307 3.533307 0.962015 0.000000 3.067017 3.587885 2.162702 4.674709 0.962300 1.539783 3.818521 3.671068 0.000000 3.500256 3.576129 3.454032 2.184141 3.830945 3.383566 0.986168 1.540876 3.592551 0.000000 2.714367 3.054336 3.034055 0.962039 4.028727 3.949692 2.703939 3.094230 3.787835 1.718084 0.000000 1.730406 2.146719 2.138388 1.540603 3.387528 3.405499 3.085500 3.534416 3.317283 2.178773 0.985059 0.000000 3.807746 3.521701 3.248208 4.707825 2.692988 1.710815 2.700755 3.067027 3.076121 3.081734 4.206359 3.887097 0.000000 3.761872 3.556697 3.326666 4.005924 3.008731 2.124128 1.715686 2.155661 3.142313 2.181066 3.518504 3.401417 0.986295 0.000000 4.694815 4.459967 4.046406 5.511187 3.146608 2.195427 3.101243 3.255239 3.429334 3.676834 4.966565 4.728168 0.961926 1.541954 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.8437,-1.9236,-.572;.5945,-1.6577,-1.4628;.0151,-1.8149,-.0501;2.8271,.4708,-.4109;-1.4255,-1.4132,.8283;-1.6539,-.6183,.2905;.2788,2.1696,.1216;.0606,2.3802,1.0345;-1.081,-1.0538,1.6518;.9905,1.4901,.1876;2.1949,.2688,.2855;1.7363,-.5461,-.0243;-1.8626,.7513,-.7132;-1.0922,1.2989,-.4312;-2.6318,1.2272,-.3859; 2.2164513 2.1503494 1.2692442 -19.12262 -19.12261 -19.12214 -19.12207 -19.12151 -1.02778 -1.01669 -1.01638 -0.99905 -0.99849 -0.53413 -0.53259 -0.53020 -0.52904 -0.52714 -0.42751 -0.42102 -0.40102 -0.39658 -0.38399 -0.32660 -0.32389 -0.32343 -0.31891 -0.31782 0.01007 0.05433 0.05834 0.07193 0.09300 0.11888 0.12624 0.12819 0.13546 0.15736 0.16317 0.17029 0.17255 0.18023 0.18428 0.20321 0.21109 0.22242 0.24106 0.24637 0.25414 0.26367 0.27036 0.29814 0.29930 0.31586 0.34486 0.37328 0.42500 0.43170 0.48496 0.50653 0.51917 0.52878 0.54509 0.57225 0.58943 0.63513 0.64020 0.65182 0.91337 0.92947 0.94046 0.96155 0.98293 0.99454 1.00722 1.01914 1.03228 1.05100 1.07876 1.08245 1.09236 1.09892 1.11558 1.20395 1.21856 1.23070 1.28339 1.29696 1.31427 1.32698 1.36699 1.36821 1.37932 1.40085 1.42976 1.45623 1.46619 1.49009 1.57553 1.58686 1.61559 1.64471 1.65525 1.68779 1.69345 1.73821 1.80685 1.81295 2.01450 2.01968 2.03692 2.04127 2.05311 2.30171 2.32437 2.34595 2.37934 2.42861 2.60440 2.61527 2.62790 2.65680 2.67529 2.72645 2.74327 2.76468 2.80557 2.81542 3.06010 3.07186 3.08414 3.10169 3.11421 3.12915 3.13522 3.15562 3.17314 3.18596 3.29869 3.30871 3.32369 3.33449 3.35338 3.66532 3.70266 3.70595 3.72628 3.73778 3.88812 3.90515 3.91887 3.92370 3.93598 4.98501 4.99138 4.99853 5.02520 5.04173 5.38745 5.39790 5.40928 5.41084 5.42329 5.65990 5.66870 5.67636 5.68001 5.68585 49.86754 49.88680 49.91564 49.92282 49.95717 1-A. -0.5985 3.2087 1.0653 3.4335 -32.5434 -44.4568 -29.2897 -4.2413 -7.4086 5.9797 2.8866 -9.0268 6.1403 -4.2413 -7.4086 5.9797 -1.3466 19.2343 6.3663 -9.1823 25.8156 -12.5697 3.6098 -2.7047 9.2071 -6.4075 -410.8426 -576.4925 -84.3772 -30.7936 -38.8409 -16.4121 30.2454 -21.0398 14.1753 -172.1001 -112.1175 -81.8266 2.9360 9.0167 0.0427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.9461,-1.0024,1.8014;-.861,-.4869,2.6124;-.0237,-1.1281,1.4766;-2.7821,1.0921,.2851;1.599,-1.3691,.8551;1.7707,-.6196,.2378;-.4157,1.4535,-1.8346;-.5429,1.0157,-2.6851;1.624,-2.1618,.3052;-1.0984,1.0638,-1.2394;-2.289,.3844,-.1473;-1.822,-.0873,.5815;2.0271,.8083,-.7567;1.1646,1.0323,-1.1779;2.6211,.6076,-1.4902; 0.000000 0.964729 0.000000 0.985931 1.549907 0.000000 3.171234 3.405880 3.735977 0.000000 2.739978 3.149301 1.754308 5.057318 0.000000 3.157868 3.547113 2.238988 4.864142 0.986061 0.000000 4.419641 4.872330 4.216942 3.197476 4.388713 3.656911 0.000000 4.935968 5.515681 4.710134 3.720496 4.775804 4.070700 0.965008 0.000000 3.191903 3.782030 2.270621 5.477382 0.965039 1.550606 4.670031 4.871710 0.000000 3.679497 4.159030 3.651881 2.271489 4.193129 3.639776 0.986061 1.549523 4.494636 0.000000 2.742967 3.227108 3.171167 0.964839 4.381376 4.199725 2.738547 3.144539 4.690370 1.752678 0.000000 1.758606 2.282076 2.262374 1.549403 3.663503 3.648147 3.192112 3.677420 4.031709 2.272518 0.985755 0.000000 4.319941 4.622689 3.597628 4.928891 2.742662 1.758857 2.746885 3.219769 3.179805 3.172889 4.379491 4.172339 0.000000 4.179789 4.558184 3.622912 4.209529 3.176218 2.258356 1.762391 2.277662 3.551379 2.264086 3.661883 3.642617 0.985630 0.000000 5.113802 5.491251 4.336979 5.707912 3.233030 2.283677 3.171100 3.406644 3.447746 3.755744 5.095313 4.951328 0.964917 1.548913 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.336,-1.8855,-.174;1.4431,-2.1851,-1.0848;.363,-1.8822,-.0153;2.7833,.906,-.5858;-1.3606,-1.8511,.3101;-1.6662,-.9412,.0843;-.0065,2.3174,.084;-.0812,2.7033,.9653;-1.516,-1.9431,1.2581;.7932,1.7417,.1217;2.2002,.697,.1539;1.9115,-.2329,.0003;-2.1378,.6679,-.4469;-1.3947,1.2784,-.2315;-2.8861,.9894,.0706; 2.0378972 2.0247806 1.0569696 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 5.49D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 -2.35472425e-01 1.26239392e+00 4.19107227e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 -0.002035934 -0.001807709 0.000804061 0.000553787 0.002917624 0.002282372 0.001519570 -0.000944394 -0.000520954 -0.002769474 0.002291342 0.000710910 0.000957970 -0.001842170 0.002310105 0.000679736 0.001511850 -0.000447457 0.000643771 0.002485967 0.000283537 0.000224241 -0.001475407 -0.003352171 -0.000991814 -0.002342136 -0.002404895 -0.001459366 -0.000573473 0.000841549 -0.000589411 -0.001218689 -0.002223186 0.000747156 -0.000803351 0.001677678 0.000862389 0.000615195 0.002562826 -0.001598420 0.000826103 -0.000810387 0.003255800 0.000359248 -0.001713988 0.003352171 0.001654523 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395197972259 -382.395224283651 -0.000026311392 -382.395224407589 -0.000000123939 -382.395224564595 -0.000000157006 -382.395224573096 -0.000000008501 -382.395224573346 -0.000000000250 -382.395224573458 -0.000000000113 -382.395224573 7 3.810752916230e+02 -1.311210621811e+03 3.444444097476e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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) PT8342S Sat Apr 22 18:36:16 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.735102 0.305116 0.422973 0.319607 -0.739530 0.435635 -0.725798 0.305355 0.309991 0.426534 -0.771801 0.453719 -0.775062 0.442916 0.325446 -0.00000 -19.12289 -19.12282 -19.12280 -19.12243 -19.12240 -1.02324 -1.01412 -1.01387 -0.99865 -0.99852 -0.53464 -0.53236 -0.53047 -0.52855 -0.52826 -0.42610 -0.42347 -0.39717 -0.39067 -0.37753 -0.32714 -0.32432 -0.32363 -0.31953 -0.31876 0.01159 0.05043 0.05202 0.08633 0.09083 0.11013 0.12667 0.13108 0.13669 0.14498 0.15644 0.16522 0.17108 0.18113 0.18997 0.19567 0.21191 0.22673 0.23924 0.24187 0.25350 0.26074 0.26715 0.29126 0.29519 0.29807 0.30812 0.37102 0.39330 0.41203 0.48317 0.49698 0.49992 0.52825 0.53689 0.58374 0.58649 0.59911 0.63383 0.64528 0.89344 0.95292 0.95677 0.96595 0.97325 0.98510 1.01013 1.02041 1.02349 1.02702 1.07623 1.08550 1.09496 1.10082 1.10851 1.21114 1.22700 1.26470 1.27179 1.28831 1.30482 1.31613 1.31984 1.33715 1.34241 1.37710 1.39848 1.40542 1.44216 1.45615 1.58307 1.59365 1.59839 1.61891 1.63034 1.67810 1.69639 1.73243 1.79881 1.81392 2.02170 2.02606 2.02817 2.03270 2.04447 2.26549 2.29866 2.30492 2.35166 2.35478 2.56308 2.56920 2.57320 2.58091 2.60119 2.69946 2.70243 2.73727 2.76201 2.77533 3.06692 3.07143 3.10059 3.10676 3.11734 3.12880 3.13078 3.14199 3.15923 3.17395 3.29282 3.29851 3.31535 3.32908 3.33097 3.66778 3.67100 3.70119 3.72081 3.72323 3.88399 3.89224 3.90022 3.91210 3.91738 4.97552 4.98215 4.99556 4.99971 5.00833 5.37381 5.38738 5.38993 5.40940 5.41025 5.64813 5.65469 5.66107 5.66969 5.67190 49.86267 49.86653 49.90530 49.90811 49.92600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.754378 0.316464 0.435368 0.319317 -0.760054 0.444772 -0.748964 0.315663 0.319632 0.432696 -0.760037 0.443005 -0.763011 0.438616 0.320910 -0.00000 -2.69864911e-01 4.59900641e-01 6.21668828e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6859 1.1690 1.5801 2.0818 -29.7934 -37.4666 -29.2093 -2.0816 -14.9392 5.6779 2.3630 -5.3101 2.9471 -2.0816 -14.9392 5.6779 -11.0152 9.2208 4.8202 -0.9365 17.0796 -3.9669 2.6430 -6.7319 12.3081 3.7272 -480.3066 -618.0867 -44.8627 -16.5425 -87.1513 -15.0854 53.2364 -23.6746 6.6897 -194.2115 -100.1496 -71.3341 -1.8501 -35.7189 4.1882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952246 5.455E-9 1.504E-4 -1.9591687,-4.3318334,6.2910021,-6.5420718,-7.1194065,5.5444805 C01 [X(H10O5)] 0.0886028 -0.1910652 -0.7914869 -0.000338395 -0.000213733 -0.000259705 -0.000021435 0.000210590 0.000223722 0.000180219 -0.000180012 0.000205288 -0.000202418 0.000242719 -0.000073767 0.000075669 0.000305720 -0.000092471 0.000167031 -0.000044652 -0.000079555 0.000148610 0.000013922 -0.000098210 0.000050357 -0.000021628 -0.000026479 -0.000050480 -0.000067140 -0.000030091 -0.000130407 0.000053171 0.000031404 -0.000086142 -0.000072533 -0.000009567 0.000268902 -0.000137811 0.000150624 -0.000085169 -0.000076061 0.000176196 -0.000186491 0.000078448 -0.000097308 0.000210149 -0.000090999 -0.000020080 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.9461,-1.0024,1.8014;-.861,-.4869,2.6124;-.0237,-1.1281,1.4766;-2.7821,1.0921,.2851;1.599,-1.3691,.8551;1.7707,-.6196,.2378;-.4157,1.4535,-1.8346;-.5429,1.0157,-2.6851;1.624,-2.1618,.3052;-1.0984,1.0638,-1.2394;-2.289,.3844,-.1473;-1.822,-.0873,.5815;2.0271,.8083,-.7567;1.1646,1.0323,-1.1779;2.6211,.6076,-1.4902; Gaussian 16 GINC-CIBELES2-046 LAMSABHI Optimization 5H2O-solo/ CONF22 water EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.9461,-1.0024,1.8014;-.861,-.4869,2.6124;-.0237,-1.1281,1.4766;-2.7821,1.0921,.2851;1.599,-1.3691,.8551;1.7707,-.6196,.2378;-.4157,1.4535,-1.8346;-.5429,1.0157,-2.6851;1.624,-2.1618,.3052;-1.0984,1.0638,-1.2394;-2.289,.3844,-.1473;-1.822,-.0873,.5815;2.0271,.8083,-.7567;1.1646,1.0323,-1.1779;2.6211,.6076,-1.4902; Optimization 5H2O-solo/ CONF22 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF22/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 6 7 7 7 10 11 13 13 2 3 12 5 11 6 9 13 8 10 14 11 12 14 15 0.9647 0.9859 1.7586 1.7543 0.9648 0.9861 0.965 1.7589 0.965 0.9861 1.7624 1.7527 0.9858 0.9856 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 6 8 8 10 4 4 10 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 12 12 6 9 9 10 14 14 10 12 12 14 15 15 105.2214 110.4308 107.6874 106.1642 109.7977 105.2553 105.1528 109.7693 107.545 110.0022 105.1778 108.9258 107.3706 110.5329 105.1341 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 1 7 1 5 7 1 7 3 6 10 12 14 3 6 10 12 14 5 13 11 11 13 5 13 11 11 13 7 2 5 13 1 7 2 5 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.1668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8296 179.2069 178.38 177.4673 181.4291 177.1778 178.8243 176.5331 182.3238 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 12 12 2 2 3 3 3 3 9 9 8 8 14 14 8 8 10 10 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 5 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13 6 9 6 9 4 10 4 10 14 15 14 15 4 12 4 12 6 15 6 15 -91.7031 155.2905 26.3013 -86.705 -19.2875 99.3373 -133.8251 -15.2003 -34.7913 -149.6905 81.9835 -32.9158 -128.8205 116.679 114.1281 -0.3725 -90.6328 27.7373 23.3152 141.6853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00012 -0.00003 0.00139 0.00152 0.00296 0.00344 0.00386 0.00611 0.00775 0.01017 0.01126 0.01180 0.01277 0.01420 0.01436 0.01638 0.01718 0.01816 0.01838 0.01878 0.01930 0.01989 0.02002 0.02084 0.05934 0.06575 0.06757 0.07140 0.07240 0.43738 0.43890 0.45121 0.45608 0.45891 0.52703 0.52710 0.52755 0.52767 0.52810 Angle between NR and scaled steps= 11.93 degrees. Angle between quadratic step and forces= 83.29 degrees. 1 2 3 0.05036043 0.00149501 0.00000047 0.00105043 0.00025995 0.00025995 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.82307 1.86314 3.32328 3.31516 1.82328 1.86339 1.82366 3.32376 1.82360 1.86338 3.33044 3.31208 1.86281 1.86257 1.82343 1.83646 1.92738 1.87950 1.85292 1.91633 1.83705 1.83526 1.91584 1.87701 1.91990 1.83570 1.90111 1.87397 1.92916 1.83494 3.12705 3.06881 3.12775 3.11332 3.09739 3.16653 3.09234 3.12107 3.08108 3.18215 -1.60052 2.71033 0.45904 -1.51329 -0.33663 1.73376 -2.33569 -0.26529 -0.60722 -2.61259 1.43088 -0.57449 -2.24834 2.03643 1.99191 -0.00650 -1.58184 0.48411 0.40693 2.47288 0.00029 0.00029 0.00004 0.00016 0.00026 -0.00007 0.00008 -0.00011 0.00002 0.00021 -0.00002 0.00012 0.00035 0.00021 0.00017 -0.00001 -0.00004 -0.00001 0.00024 -0.00006 -0.00005 0.00003 -0.00004 0.00003 -0.00007 0.00014 0.00002 0.00005 -0.00009 0.00008 -0.00028 0.00000 -0.00009 0.00012 -0.00002 -0.00001 0.00004 0.00005 -0.00004 -0.00003 0.00003 0.00004 -0.00009 -0.00008 0.00000 0.00004 0.00002 0.00006 -0.00001 -0.00008 0.00001 -0.00007 0.00007 -0.00008 0.00012 -0.00003 0.00002 -0.00003 0.00004 -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 0.00064 0.00021 0.00281 0.00665 0.00037 0.00030 0.00014 -0.00809 0.00012 0.00015 -0.00200 0.00331 0.00060 0.00049 0.00026 -0.00035 -0.01101 -0.00013 0.01798 -0.00391 -0.00007 -0.00005 -0.00114 -0.00857 0.00578 0.00364 0.01416 0.00127 -0.00061 0.00177 -0.01332 -0.00094 -0.00261 0.00961 -0.00594 0.00046 -0.00044 0.00082 -0.01009 0.00148 -0.04632 -0.05139 -0.06139 -0.06645 0.07208 0.09216 0.07483 0.09491 -0.01220 -0.01494 -0.00791 -0.01065 -0.08079 -0.09595 -0.07429 -0.08945 0.06928 0.07031 0.06265 0.06368 0.00064 0.00024 0.00277 0.00668 0.00037 0.00038 0.00014 -0.00800 0.00012 0.00008 -0.00200 0.00324 0.00056 0.00049 0.00026 -0.00030 -0.01081 -0.00071 0.01767 -0.00393 0.00012 0.00008 -0.00094 -0.00921 0.00593 0.00372 0.01336 0.00106 -0.00052 0.00186 -0.01386 -0.00138 -0.00340 0.00889 -0.00641 0.00024 -0.00057 0.00096 -0.01031 0.00160 -0.04623 -0.05129 -0.06126 -0.06633 0.07203 0.09225 0.07500 0.09522 -0.01208 -0.01490 -0.00781 -0.01063 -0.08089 -0.09599 -0.07420 -0.08931 0.06928 0.07037 0.06248 0.06357 1.82372 1.86337 3.32605 3.32184 1.82365 1.86376 1.82380 3.31576 1.82372 1.86346 3.32843 3.31533 1.86337 1.86306 1.82369 1.83616 1.91657 1.87879 1.87058 1.91240 1.83717 1.83534 1.91489 1.86780 1.92583 1.83942 1.91447 1.87503 1.92864 1.83679 3.11319 3.06742 3.12435 3.12220 3.09097 3.16677 3.09176 3.12203 3.07077 3.18375 -1.64675 2.65904 0.39778 -1.57962 -0.26460 1.82601 -2.26069 -0.17008 -0.61930 -2.62749 1.42307 -0.58512 -2.32923 1.94044 1.91771 -0.09581 -1.51257 0.55448 0.46941 2.53645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000117 0.168384 0.050238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.243141e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.2980661814 15 15 15 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) -0.0096653351 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964729 0.000000 0.985931 1.549907 0.000000 3.171234 3.405880 3.735977 0.000000 2.739978 3.149301 1.754308 5.057318 0.000000 3.157868 3.547113 2.238988 4.864142 0.986061 0.000000 4.419641 4.872330 4.216942 3.197476 4.388713 3.656911 0.000000 4.935968 5.515681 4.710134 3.720496 4.775804 4.070700 0.965008 0.000000 3.191903 3.782030 2.270621 5.477382 0.965039 1.550606 4.670031 4.871710 0.000000 3.679497 4.159030 3.651881 2.271489 4.193129 3.639776 0.986061 1.549523 4.494636 0.000000 2.742967 3.227108 3.171167 0.964839 4.381376 4.199725 2.738547 3.144539 4.690370 1.752678 0.000000 1.758606 2.282076 2.262374 1.549403 3.663503 3.648147 3.192112 3.677420 4.031709 2.272518 0.985755 0.000000 4.319941 4.622689 3.597628 4.928891 2.742662 1.758857 2.746885 3.219769 3.179805 3.172889 4.379491 4.172339 0.000000 4.179789 4.558184 3.622912 4.209529 3.176218 2.258356 1.762391 2.277662 3.551379 2.264086 3.661883 3.642617 0.985630 0.000000 5.113802 5.491251 4.336979 5.707912 3.233030 2.283677 3.171100 3.406644 3.447746 3.755744 5.095313 4.951328 0.964917 1.548913 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.336,-1.8855,-.174;1.4431,-2.1851,-1.0848;.363,-1.8822,-.0153;2.7833,.906,-.5858;-1.3606,-1.8511,.3101;-1.6662,-.9412,.0843;-.0065,2.3174,.084;-.0812,2.7033,.9653;-1.516,-1.9431,1.2581;.7932,1.7417,.1217;2.2002,.697,.1539;1.9115,-.2329,.0003;-2.1378,.6679,-.4469;-1.3947,1.2784,-.2315;-2.8861,.9894,.0706; 2.0378972 2.0247806 1.0569696 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= 170 RedAO= T EigKep= 5.49D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395224573457 -382.395224573 1 3.810752843526e+02 -1.311210618752e+03 3.444444139584e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=113642406. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.11D+01 1.62D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 8.30D-01 1.88D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 6.99D-03 1.61D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.83D-05 5.20D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.45D-08 1.58D-05. 24 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.59D-11 5.56D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.58D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 252 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.328 0.059 54.815 -0.866 -0.230 48.718 50.857 -0.129 49.978 -1.720 0.397 46.718 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT710.700S Sat Apr 22 18:37:46 2023 -19.12289 -19.12282 -19.12280 -19.12243 -19.12240 -1.02324 -1.01412 -1.01387 -0.99865 -0.99852 -0.53464 -0.53236 -0.53047 -0.52855 -0.52826 -0.42610 -0.42347 -0.39717 -0.39067 -0.37753 -0.32714 -0.32432 -0.32363 -0.31953 -0.31876 0.01159 0.05043 0.05202 0.08633 0.09083 0.11013 0.12667 0.13108 0.13669 0.14498 0.15645 0.16522 0.17108 0.18113 0.18997 0.19567 0.21191 0.22673 0.23924 0.24187 0.25350 0.26074 0.26715 0.29126 0.29519 0.29807 0.30812 0.37102 0.39330 0.41203 0.48317 0.49698 0.49992 0.52825 0.53689 0.58374 0.58649 0.59911 0.63383 0.64528 0.89344 0.95292 0.95677 0.96595 0.97325 0.98510 1.01013 1.02041 1.02349 1.02702 1.07623 1.08550 1.09496 1.10082 1.10851 1.21114 1.22700 1.26470 1.27179 1.28831 1.30482 1.31613 1.31984 1.33715 1.34241 1.37710 1.39848 1.40542 1.44216 1.45615 1.58307 1.59365 1.59839 1.61891 1.63034 1.67810 1.69639 1.73243 1.79881 1.81392 2.02170 2.02606 2.02817 2.03270 2.04447 2.26549 2.29866 2.30492 2.35166 2.35478 2.56308 2.56920 2.57320 2.58091 2.60119 2.69946 2.70243 2.73727 2.76201 2.77533 3.06692 3.07143 3.10059 3.10676 3.11734 3.12880 3.13078 3.14199 3.15923 3.17395 3.29282 3.29851 3.31535 3.32909 3.33097 3.66778 3.67100 3.70119 3.72081 3.72323 3.88399 3.89224 3.90022 3.91210 3.91738 4.97552 4.98215 4.99556 4.99971 5.00833 5.37381 5.38738 5.38993 5.40940 5.41025 5.64813 5.65469 5.66107 5.66969 5.67190 49.86267 49.86653 49.90530 49.90811 49.92600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.754378 0.316464 0.435368 0.319317 -0.760054 0.444772 -0.748963 0.315663 0.319632 0.432695 -0.760037 0.443005 -0.763010 0.438615 0.320910 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.002546 0.004351 -0.000605 0.002285 -0.003485 0.00000 -2.69865300e-01 4.59900550e-01 6.21668016e-01 5.53279245e+01 5.93739196e-02 5.48148396e+01 -8.65584112e-01 -2.30029126e-01 4.87175074e+01 -28.7576 -19.5187 -17.5140 -9.6734 -0.0004 0.0003 0.0006 9.2577 56.1729 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.6258 -17.6985 56.1142 60.6110 176.4722 193.0160 207.2832 211.5298 215.1334 221.7282 245.8548 256.9490 266.0718 269.5390 416.2039 420.0553 465.1952 503.9128 525.7012 658.7608 670.8094 765.6288 800.2425 861.5378 1609.7460 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0.140822 0.324254 12 0.137427e+01 0.138071 0.317919 13 0.115499e+01 0.062579 0.144095 14 0.115171e+01 0.061342 0.141245 15 0.111849e+01 0.048633 0.111982 16 0.109635e+01 0.039951 0.091990 17 0.108591e+01 0.035794 0.082419 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.415582e+06 5.618657 12.937435 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6859 1.1690 1.5801 2.0818 -29.7935 -37.4666 -29.2093 -2.0816 -14.9392 5.6779 2.3630 -5.3101 2.9471 -2.0816 -14.9392 5.6779 -11.0151 9.2208 4.8202 -0.9365 17.0796 -3.9670 2.6430 -6.7319 12.3081 3.7272 -480.3067 -618.0868 -44.8627 -16.5425 -87.1513 -15.0855 53.2364 -23.6747 6.6897 -194.2115 -100.1496 -71.3342 -1.8501 -35.7189 4.1882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952246 3.683E-9 1.504E-4 0.1197869 0.131237 -382.2639875 -382.2630434 -382.311283 -1.9591692,-4.3318323,6.2910015,-6.542072,-7.1194046,5.5444806 C01 [X(H10O5)] 0.0886034 -0.1910646 -0.7914864 -1.0908914 0.1983262 0.1156352 0.1818812 -0.9008816 0.1694029 0.0948404 0.1697218 -0.9476627 0.3442994 -0.0381723 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0.6649239 -1.1035461 0.0138785 -0.0826488 0.0054653 -1.0741116 0.1825664 -0.1187155 0.1846575 -0.758896 0.9755802 -0.1454002 0.2312941 -0.1294782 0.452658 -0.0561874 0.2060892 -0.0462936 0.4170443 0.3907562 0.0233024 -0.0102487 0.0207136 0.4268268 0.0016769 0.0492864 -0.0143602 0.2732145 54.9185059|-1.4077144|51.3974143|-1.1766059|-2.7816617|52.5443513 -0.000338450 -0.000213759 -0.000259720 -0.000021435 0.000210619 0.000223763 0.000180283 -0.000180019 0.000205255 -0.000202414 0.000242712 -0.000073769 0.000075653 0.000305714 -0.000092486 0.000167033 -0.000044668 -0.000079538 0.000148554 0.000013867 -0.000098226 0.000050355 -0.000021598 -0.000026425 -0.000050478 -0.000067124 -0.000030078 -0.000130361 0.000053204 0.000031345 -0.000086148 -0.000072540 -0.000009541 0.000268894 -0.000137802 0.000150615 -0.000085187 -0.000076075 0.000176119 -0.000186408 0.000078442 -0.000097277 0.000210108 -0.000090974 -0.000020035 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.9461,-1.0024,1.8014;-.861,-.4869,2.6124;-.0237,-1.1281,1.4766;-2.7821,1.0921,.2851;1.599,-1.3691,.8551;1.7707,-.6196,.2378;-.4157,1.4535,-1.8346;-.5429,1.0157,-2.6851;1.624,-2.1618,.3052;-1.0984,1.0638,-1.2394;-2.289,.3844,-.1473;-1.822,-.0873,.5815;2.0271,.8083,-.7567;1.1646,1.0323,-1.1779;2.6211,.6076,-1.4902; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.9461,-1.0024,1.8014;-.861,-.4869,2.6124;-.0237,-1.1281,1.4766;-2.7821,1.0921,.2851;1.599,-1.3691,.8551;1.7707,-.6196,.2378;-.4157,1.4535,-1.8346;-.5429,1.0157,-2.6851;1.624,-2.1618,.3052;-1.0984,1.0638,-1.2394;-2.289,.3844,-.1473;-1.822,-.0873,.5815;2.0271,.8083,-.7567;1.1646,1.0323,-1.1779;2.6211,.6076,-1.4902; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF22 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.2980661814 15 15 15 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) -0.0096653351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964729 0.000000 0.985931 1.549907 0.000000 3.171234 3.405880 3.735977 0.000000 2.739978 3.149301 1.754308 5.057318 0.000000 3.157868 3.547113 2.238988 4.864142 0.986061 0.000000 4.419641 4.872330 4.216942 3.197476 4.388713 3.656911 0.000000 4.935968 5.515681 4.710134 3.720496 4.775804 4.070700 0.965008 0.000000 3.191903 3.782030 2.270621 5.477382 0.965039 1.550606 4.670031 4.871710 0.000000 3.679497 4.159030 3.651881 2.271489 4.193129 3.639776 0.986061 1.549523 4.494636 0.000000 2.742967 3.227108 3.171167 0.964839 4.381376 4.199725 2.738547 3.144539 4.690370 1.752678 0.000000 1.758606 2.282076 2.262374 1.549403 3.663503 3.648147 3.192112 3.677420 4.031709 2.272518 0.985755 0.000000 4.319941 4.622689 3.597628 4.928891 2.742662 1.758857 2.746885 3.219769 3.179805 3.172889 4.379491 4.172339 0.000000 4.179789 4.558184 3.622912 4.209529 3.176218 2.258356 1.762391 2.277662 3.551379 2.264086 3.661883 3.642617 0.985630 0.000000 5.113802 5.491251 4.336979 5.707912 3.233030 2.283677 3.171100 3.406644 3.447746 3.755744 5.095313 4.951328 0.964917 1.548913 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.336,-1.8855,-.174;1.4431,-2.1851,-1.0848;.363,-1.8822,-.0153;2.7833,.906,-.5858;-1.3606,-1.8511,.3101;-1.6662,-.9412,.0843;-.0065,2.3174,.084;-.0812,2.7033,.9653;-1.516,-1.9431,1.2581;.7932,1.7417,.1217;2.2002,.697,.1539;1.9115,-.2329,.0003;-2.1378,.6679,-.4469;-1.3947,1.2784,-.2315;-2.8861,.9894,.0706; 2.0378972 2.0247806 1.0569696 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= 170 RedAO= T EigKep= 5.49D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395224573455 -382.395224573 1 3.810752952416e+02 -1.311210621997e+03 3.444444063149e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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. PT36.500S Sat Apr 22 18:37:51 2023 -19.12289 -19.12282 -19.12280 -19.12243 -19.12240 -1.02324 -1.01412 -1.01387 -0.99865 -0.99852 -0.53464 -0.53236 -0.53047 -0.52855 -0.52826 -0.42610 -0.42347 -0.39717 -0.39067 -0.37753 -0.32714 -0.32432 -0.32363 -0.31953 -0.31876 0.01159 0.05043 0.05202 0.08633 0.09083 0.11013 0.12667 0.13108 0.13669 0.14498 0.15644 0.16522 0.17108 0.18113 0.18997 0.19567 0.21191 0.22673 0.23924 0.24187 0.25350 0.26074 0.26715 0.29126 0.29519 0.29807 0.30812 0.37102 0.39330 0.41203 0.48317 0.49698 0.49992 0.52825 0.53689 0.58374 0.58649 0.59911 0.63383 0.64528 0.89344 0.95292 0.95677 0.96595 0.97325 0.98510 1.01013 1.02041 1.02349 1.02702 1.07623 1.08550 1.09496 1.10082 1.10851 1.21114 1.22700 1.26470 1.27179 1.28831 1.30482 1.31613 1.31984 1.33715 1.34241 1.37710 1.39848 1.40542 1.44216 1.45615 1.58307 1.59365 1.59839 1.61891 1.63034 1.67810 1.69639 1.73243 1.79881 1.81392 2.02170 2.02606 2.02817 2.03270 2.04447 2.26549 2.29866 2.30492 2.35166 2.35478 2.56308 2.56920 2.57320 2.58091 2.60119 2.69946 2.70243 2.73727 2.76201 2.77533 3.06692 3.07143 3.10059 3.10676 3.11734 3.12880 3.13078 3.14199 3.15923 3.17395 3.29282 3.29851 3.31535 3.32908 3.33097 3.66778 3.67100 3.70119 3.72081 3.72323 3.88399 3.89224 3.90022 3.91210 3.91738 4.97552 4.98215 4.99556 4.99971 5.00833 5.37381 5.38738 5.38993 5.40940 5.41025 5.64813 5.65469 5.66107 5.66969 5.67190 49.86267 49.86653 49.90530 49.90811 49.92600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.754377 0.316464 0.435368 0.319317 -0.760054 0.444772 -0.748964 0.315663 0.319632 0.432696 -0.760037 0.443005 -0.763011 0.438616 0.320910 -0.00000 -0.6859 1.1690 1.5801 2.0818 -29.7934 -37.4666 -29.2093 -2.0816 -14.9392 5.6779 2.3630 -5.3101 2.9471 -2.0816 -14.9392 5.6779 -11.0152 9.2208 4.8202 -0.9365 17.0796 -3.9669 2.6430 -6.7319 12.3081 3.7272 -480.3066 -618.0867 -44.8627 -16.5425 -87.1513 -15.0854 53.2364 -23.6746 6.6897 -194.2115 -100.1496 -71.3341 -1.8501 -35.7189 4.1882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-CIBELES2-046 LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952246 RMSD=5.546e-09 Dipole=0.0886025,-0.1910655,-0.7914871 Quadrupole=-1.9591684,-4.331834,6.2910024,-6.5420717,-7.1194076,5.5444805 PG=C01 [X(H10O5)] 0 -0.9461049131 -1.0023802353 1.8013776638 0 -0.8610173757 -0.486915292 2.6124003798 0 -0.023730773 -1.1281122956 1.4766055971 0 -2.7820847467 1.0921102589 0.2851279947 0 1.5989899824 -1.3691465445 0.8550938825 0 1.7706849471 -0.6195924168 0.2378373407 0 -0.4156785922 1.4534937879 -1.8346305557 0 -0.5429303637 1.0156590494 -2.685129769 0 1.6239951057 -2.1617753488 0.3051711837 0 -1.0984434358 1.0638025361 -1.2394089829 0 -2.2890422427 0.3843995716 -0.1472704278 0 -1.8220310044 -0.0873494338 0.5814723833 0 2.0270795335 0.8082708837 -0.7566706517 0 1.1645859612 1.0322582598 -1.1778615777 0 2.6210521674 0.6076321951 -1.4901598256 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.9461,-1.0024,1.8014;-.861,-.4869,2.6124;-.0237,-1.1281,1.4766;-2.7821,1.0921,.2851;1.599,-1.3691,.8551;1.7707,-.6196,.2378;-.4157,1.4535,-1.8346;-.5429,1.0157,-2.6851;1.624,-2.1618,.3052;-1.0984,1.0638,-1.2394;-2.289,.3844,-.1473;-1.822,-.0873,.5815;2.0271,.8083,-.7567;1.1646,1.0323,-1.1779;2.6211,.6076,-1.4902; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF22 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.2980661814 15 15 15 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) -0.0096653351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964729 0.000000 0.985931 1.549907 0.000000 3.171234 3.405880 3.735977 0.000000 2.739978 3.149301 1.754308 5.057318 0.000000 3.157868 3.547113 2.238988 4.864142 0.986061 0.000000 4.419641 4.872330 4.216942 3.197476 4.388713 3.656911 0.000000 4.935968 5.515681 4.710134 3.720496 4.775804 4.070700 0.965008 0.000000 3.191903 3.782030 2.270621 5.477382 0.965039 1.550606 4.670031 4.871710 0.000000 3.679497 4.159030 3.651881 2.271489 4.193129 3.639776 0.986061 1.549523 4.494636 0.000000 2.742967 3.227108 3.171167 0.964839 4.381376 4.199725 2.738547 3.144539 4.690370 1.752678 0.000000 1.758606 2.282076 2.262374 1.549403 3.663503 3.648147 3.192112 3.677420 4.031709 2.272518 0.985755 0.000000 4.319941 4.622689 3.597628 4.928891 2.742662 1.758857 2.746885 3.219769 3.179805 3.172889 4.379491 4.172339 0.000000 4.179789 4.558184 3.622912 4.209529 3.176218 2.258356 1.762391 2.277662 3.551379 2.264086 3.661883 3.642617 0.985630 0.000000 5.113802 5.491251 4.336979 5.707912 3.233030 2.283677 3.171100 3.406644 3.447746 3.755744 5.095313 4.951328 0.964917 1.548913 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.336,-1.8855,-.174;1.4431,-2.1851,-1.0848;.363,-1.8822,-.0153;2.7833,.906,-.5858;-1.3606,-1.8511,.3101;-1.6662,-.9412,.0843;-.0065,2.3174,.084;-.0812,2.7033,.9653;-1.516,-1.9431,1.2581;.7932,1.7417,.1217;2.2002,.697,.1539;1.9115,-.2329,.0003;-2.1378,.6679,-.4469;-1.3947,1.2784,-.2315;-2.8861,.9894,.0706; 2.0378972 2.0247806 1.0569696 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= 170 RedAO= T EigKep= 5.49D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395224573455 -382.395224573 1 3.810752952416e+02 -1.311210621997e+03 3.444444063149e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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 7.9913 155.15 0.0154 0.000 24 27 -0.10599 25 26 0.67898 -382.101549547 2 Singlet-A 8.0145 154.70 0.0052 0.000 24 26 0.67753 25 27 -0.10830 3 Singlet-A 8.1137 152.81 0.0013 0.000 21 27 -0.10654 22 28 0.11476 23 26 0.68390 4 Singlet-A 8.1425 152.27 0.1897 0.000 22 26 0.67529 23 28 0.11130 25 28 -0.11550 5 Singlet-A 8.2303 150.64 0.2288 0.000 21 26 0.67270 23 27 -0.11603 24 28 0.12146 6 Singlet-A 9.1059 136.16 0.0092 0.000 21 27 -0.10452 23 27 0.10277 24 26 0.11319 24 27 -0.18911 24 28 0.10333 25 26 -0.11983 25 27 0.58710 25 28 -0.13681 7 Singlet-A 9.1304 135.79 0.0078 0.000 22 27 0.10705 24 26 0.12488 24 27 0.60067 25 27 0.20013 8 Singlet-A 9.1830 135.01 0.0136 0.000 21 27 -0.14956 21 28 0.10428 22 26 0.14522 22 27 -0.10599 23 28 -0.14344 25 27 0.10386 25 28 0.58321 9 Singlet-A 9.1938 134.86 0.0282 0.000 21 26 -0.18302 21 27 -0.15080 22 27 0.11696 23 27 -0.21600 24 28 0.56476 25 30 -0.10206 10 Singlet-A 9.2513 134.02 0.0031 0.000 20 26 -0.18949 21 27 -0.24920 22 27 0.20017 22 28 0.50276 22 29 -0.10478 23 26 -0.13532 25 29 0.12915 11 Singlet-A 9.3329 132.85 0.0459 0.000 22 27 -0.19261 23 27 0.54811 23 28 -0.16440 24 28 0.27606 25 27 -0.14788 12 Singlet-A 9.3618 132.44 0.0104 0.000 21 27 0.25329 22 27 0.48231 22 28 -0.13441 23 27 0.27316 23 28 0.19370 25 28 0.20983 13 Singlet-A 9.3792 132.19 0.0414 0.000 21 27 0.12918 22 27 -0.32131 22 28 0.13355 23 28 0.53927 24 27 0.12755 25 28 0.13116 14 Singlet-A 9.4052 131.82 0.0088 0.000 21 27 0.47540 22 28 0.35657 23 27 -0.10689 23 28 -0.23970 24 28 0.16196 25 27 0.12007 15 Singlet-A 9.4399 131.34 0.0008 0.000 20 26 -0.19538 21 28 0.62867 24 27 0.10566 25 28 -0.11890 16 Singlet-A 9.6622 128.32 0.0015 0.000 20 26 0.62115 21 27 -0.10585 21 28 0.21570 22 27 0.14076 22 28 0.10396 17 Singlet-A 9.9375 124.76 0.0557 0.000 19 26 0.65751 20 28 0.16105 18 Singlet-A 10.0566 123.29 0.0178 0.000 18 26 -0.13452 22 28 -0.14793 22 29 -0.19637 22 30 0.11096 23 29 -0.12677 24 30 -0.17305 25 29 0.55373 19 Singlet-A 10.0651 123.18 0.0521 0.000 18 26 0.31573 20 27 0.13511 21 29 0.13581 22 29 -0.17400 23 28 -0.11512 24 29 0.42296 25 30 -0.26248 20 Singlet-A 10.1305 122.39 0.0033 0.000 22 29 0.39501 23 29 0.38135 23 30 -0.15394 24 30 -0.25214 25 29 0.15790 PT754.300S Sat Apr 22 18:39:26 2023 -19.12289 -19.12282 -19.12280 -19.12243 -19.12240 -1.02324 -1.01412 -1.01387 -0.99865 -0.99852 -0.53464 -0.53236 -0.53047 -0.52855 -0.52826 -0.42610 -0.42347 -0.39717 -0.39067 -0.37753 -0.32714 -0.32432 -0.32363 -0.31953 -0.31876 0.01159 0.05043 0.05202 0.08633 0.09083 0.11013 0.12667 0.13108 0.13669 0.14498 0.15644 0.16522 0.17108 0.18113 0.18997 0.19567 0.21191 0.22673 0.23924 0.24187 0.25350 0.26074 0.26715 0.29126 0.29519 0.29807 0.30812 0.37102 0.39330 0.41203 0.48317 0.49698 0.49992 0.52825 0.53689 0.58374 0.58649 0.59911 0.63383 0.64528 0.89344 0.95292 0.95677 0.96595 0.97325 0.98510 1.01013 1.02041 1.02349 1.02702 1.07623 1.08550 1.09496 1.10082 1.10851 1.21114 1.22700 1.26470 1.27179 1.28831 1.30482 1.31613 1.31984 1.33715 1.34241 1.37710 1.39848 1.40542 1.44216 1.45615 1.58307 1.59365 1.59839 1.61891 1.63034 1.67810 1.69639 1.73243 1.79881 1.81392 2.02170 2.02606 2.02817 2.03270 2.04447 2.26549 2.29866 2.30492 2.35166 2.35478 2.56308 2.56920 2.57320 2.58091 2.60119 2.69946 2.70243 2.73727 2.76201 2.77533 3.06692 3.07143 3.10059 3.10676 3.11734 3.12880 3.13078 3.14199 3.15923 3.17395 3.29282 3.29851 3.31535 3.32908 3.33097 3.66778 3.67100 3.70119 3.72081 3.72323 3.88399 3.89224 3.90022 3.91210 3.91738 4.97552 4.98215 4.99556 4.99971 5.00833 5.37381 5.38738 5.38993 5.40940 5.41025 5.64813 5.65469 5.66107 5.66969 5.67190 49.86267 49.86653 49.90530 49.90811 49.92600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.754377 0.316464 0.435368 0.319317 -0.760054 0.444772 -0.748964 0.315663 0.319632 0.432696 -0.760037 0.443005 -0.763011 0.438616 0.320910 -0.00000 -0.6859 1.1690 1.5801 2.0818 -29.7934 -37.4666 -29.2093 -2.0816 -14.9392 5.6779 2.3630 -5.3101 2.9471 -2.0816 -14.9392 5.6779 -11.0152 9.2208 4.8202 -0.9365 17.0796 -3.9669 2.6430 -6.7319 12.3081 3.7272 -480.3066 -618.0867 -44.8627 -16.5425 -87.1513 -15.0854 53.2364 -23.6746 6.6897 -194.2115 -100.1496 -71.3341 -1.8501 -35.7189 4.1882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-CIBELES2-046 LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952246 RMSD=5.546e-09 PG=C01 [X(H10O5)] 0 -0.9461049131 -1.0023802353 1.8013776638 0 -0.8610173757 -0.486915292 2.6124003798 0 -0.023730773 -1.1281122956 1.4766055971 0 -2.7820847467 1.0921102589 0.2851279947 0 1.5989899824 -1.3691465445 0.8550938825 0 1.7706849471 -0.6195924168 0.2378373407 0 -0.4156785922 1.4534937879 -1.8346305557 0 -0.5429303637 1.0156590494 -2.685129769 0 1.6239951057 -2.1617753488 0.3051711837 0 -1.0984434358 1.0638025361 -1.2394089829 0 -2.2890422427 0.3843995716 -0.1472704278 0 -1.8220310044 -0.0873494338 0.5814723833 0 2.0270795335 0.8082708837 -0.7566706517 0 1.1645859612 1.0322582598 -1.1778615777 0 2.6210521674 0.6076321951 -1.4901598256 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.9461,-1.0024,1.8014;-.861,-.4869,2.6124;-.0237,-1.1281,1.4766;-2.7821,1.0921,.2851;1.599,-1.3691,.8551;1.7707,-.6196,.2378;-.4157,1.4535,-1.8346;-.5429,1.0157,-2.6851;1.624,-2.1618,.3052;-1.0984,1.0638,-1.2394;-2.289,.3844,-.1473;-1.822,-.0873,.5815;2.0271,.8083,-.7567;1.1646,1.0323,-1.1779;2.6211,.6076,-1.4902; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF22 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.2980661814 15 15 15 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) -0.0096653351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964729 0.000000 0.985931 1.549907 0.000000 3.171234 3.405880 3.735977 0.000000 2.739978 3.149301 1.754308 5.057318 0.000000 3.157868 3.547113 2.238988 4.864142 0.986061 0.000000 4.419641 4.872330 4.216942 3.197476 4.388713 3.656911 0.000000 4.935968 5.515681 4.710134 3.720496 4.775804 4.070700 0.965008 0.000000 3.191903 3.782030 2.270621 5.477382 0.965039 1.550606 4.670031 4.871710 0.000000 3.679497 4.159030 3.651881 2.271489 4.193129 3.639776 0.986061 1.549523 4.494636 0.000000 2.742967 3.227108 3.171167 0.964839 4.381376 4.199725 2.738547 3.144539 4.690370 1.752678 0.000000 1.758606 2.282076 2.262374 1.549403 3.663503 3.648147 3.192112 3.677420 4.031709 2.272518 0.985755 0.000000 4.319941 4.622689 3.597628 4.928891 2.742662 1.758857 2.746885 3.219769 3.179805 3.172889 4.379491 4.172339 0.000000 4.179789 4.558184 3.622912 4.209529 3.176218 2.258356 1.762391 2.277662 3.551379 2.264086 3.661883 3.642617 0.985630 0.000000 5.113802 5.491251 4.336979 5.707912 3.233030 2.283677 3.171100 3.406644 3.447746 3.755744 5.095313 4.951328 0.964917 1.548913 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.336,-1.8855,-.174;1.4431,-2.1851,-1.0848;.363,-1.8822,-.0153;2.7833,.906,-.5858;-1.3606,-1.8511,.3101;-1.6662,-.9412,.0843;-.0065,2.3174,.084;-.0812,2.7033,.9653;-1.516,-1.9431,1.2581;.7932,1.7417,.1217;2.2002,.697,.1539;1.9115,-.2329,.0003;-2.1378,.6679,-.4469;-1.3947,1.2784,-.2315;-2.8861,.9894,.0706; 2.0378972 2.0247806 1.0569696 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= 285 RedAO= T EigKep= 3.81D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.399182887417 -382.408750498971 -0.009567611554 -382.408794191527 -0.000043692556 -382.408803140949 -0.000008949422 -382.408808226562 -0.000005085613 -382.408808261478 -0.000000034916 -382.408808261540 -0.000000000062 -382.408808261619 -0.000000000079 -382.408808261632 -0.000000000013 -382.408808262 9 3.810441104465e+02 -1.311281735717e+03 3.445331211420e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415373414 LenY= 1415273748 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. PT268.600S Sat Apr 22 18:40:00 2023 -19.12268 -19.12261 -19.12259 -19.12222 -19.12219 -1.02227 -1.01312 -1.01287 -0.99757 -0.99746 -0.53355 -0.53126 -0.52938 -0.52749 -0.52718 -0.42620 -0.42358 -0.39743 -0.39092 -0.37796 -0.32741 -0.32460 -0.32377 -0.31988 -0.31910 0.01035 0.04864 0.05070 0.08444 0.08893 0.10884 0.12585 0.13028 0.13520 0.14407 0.15511 0.16409 0.16939 0.17961 0.18727 0.19332 0.20934 0.22445 0.23707 0.23923 0.24794 0.25722 0.26455 0.28856 0.29090 0.29510 0.30293 0.35765 0.37933 0.39829 0.46079 0.48061 0.48389 0.50647 0.50907 0.53525 0.55028 0.56281 0.57190 0.58040 0.59159 0.62101 0.63045 0.64738 0.65209 0.68259 0.69860 0.71569 0.73749 0.77365 0.79532 0.81264 0.81786 0.82955 0.84385 0.84455 0.85501 0.86195 0.87798 0.88819 0.90499 0.92553 0.94243 0.95080 0.95965 0.98551 1.02509 1.02738 1.03170 1.03833 1.05984 1.06810 1.06987 1.08299 1.09860 1.11633 1.12591 1.14381 1.14820 1.16095 1.21149 1.21651 1.23174 1.24038 1.25452 1.27778 1.28285 1.29809 1.32630 1.34036 1.38051 1.39607 1.48452 1.49415 1.50085 1.53861 1.55684 1.56580 1.57347 1.57616 1.61066 1.61774 1.63942 1.66060 1.75193 1.80890 1.83958 1.85096 1.91873 1.93400 2.19275 2.19995 2.23181 2.23317 2.24554 2.66293 2.68260 2.69439 2.72690 2.75548 2.78491 2.80836 2.82363 2.82900 2.86657 3.06128 3.09465 3.09876 3.13291 3.13551 3.16086 3.17014 3.20159 3.25331 3.27152 3.27890 3.31872 3.32338 3.36655 3.38264 3.39436 3.42816 3.43123 3.45940 3.46348 3.49175 3.49577 3.55822 3.57376 3.60549 3.77214 3.79029 3.80489 3.84688 3.84983 4.00062 4.00224 4.02477 4.03275 4.03415 4.11003 4.11782 4.17958 4.22202 4.23755 4.28393 4.29592 4.32392 4.33750 4.35488 4.62427 4.62823 4.64545 4.65679 4.66489 4.81689 4.82205 4.84782 4.85933 4.87013 5.04351 5.05350 5.06928 5.08600 5.09680 5.13073 5.13577 5.13914 5.14317 5.16789 5.26280 5.26615 5.27857 5.28797 5.29179 5.35637 5.36566 5.37258 5.41557 5.42127 5.43191 5.44236 5.45596 5.45659 5.46224 5.57665 5.57731 5.58092 5.58178 5.58695 5.64015 5.66975 5.68143 5.69272 5.70059 5.77390 5.78492 5.79497 5.90408 5.91558 6.91236 6.91436 6.97587 6.98306 6.98980 6.99683 7.00963 7.04295 7.04958 7.09771 14.38520 14.38661 14.38941 14.39076 14.39412 14.39706 14.39922 14.40452 14.40649 14.40962 14.42667 14.43238 14.43504 14.45077 14.45460 14.65673 14.65822 14.66051 14.66866 14.67182 15.05888 15.06366 15.06476 15.06570 15.06681 50.00262 50.00480 50.00880 50.00982 50.01156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.798088 0.295809 0.503799 0.296482 -0.805019 0.507414 -0.796495 0.296074 0.297173 0.502909 -0.801215 0.503487 -0.798961 0.500297 0.296335 -0.00000 -0.6502 1.1066 1.4985 1.9730 -29.5664 -36.8978 -29.0202 -2.0039 -14.2900 5.4612 2.2617 -5.0696 2.8079 -2.0039 -14.2900 5.4612 -10.5773 8.8324 4.6738 -0.9469 16.4799 -3.9641 2.5773 -6.5458 11.9086 3.5474 -479.3540 -612.3576 -44.2114 -16.1084 -83.8489 -14.6674 51.3858 -22.7997 6.4758 -192.6713 -99.0696 -70.8912 -1.6850 -34.7215 4.1395 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-CIBELES2-046 LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088083 RMSD=1.203e-09 Dipole=0.0840562,-0.1817053,-0.7499934 Quadrupole=-1.8750827,-4.1675692,6.0426519,-6.2528023,-6.8117111,5.2991038 PG=C01 [X(H10O5)] 0 -0.9461049131 -1.0023802353 1.8013776638 0 -0.8610173757 -0.486915292 2.6124003798 0 -0.023730773 -1.1281122956 1.4766055971 0 -2.7820847467 1.0921102589 0.2851279947 0 1.5989899824 -1.3691465445 0.8550938825 0 1.7706849471 -0.6195924168 0.2378373407 0 -0.4156785922 1.4534937879 -1.8346305557 0 -0.5429303637 1.0156590494 -2.685129769 0 1.6239951057 -2.1617753488 0.3051711837 0 -1.0984434358 1.0638025361 -1.2394089829 0 -2.2890422427 0.3843995716 -0.1472704278 0 -1.8220310044 -0.0873494338 0.5814723833 0 2.0270795335 0.8082708837 -0.7566706517 0 1.1645859612 1.0322582598 -1.1778615777 0 2.6210521674 0.6076321951 -1.4901598256