Gaussian 16 GINC-CIBELES2-043 LAMSABHI Optimization 5H2O-solo/ CONF26 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:1.8347,-1.0483,-.4582;1.7951,-.1412,-.0723;1.5629,-.9309,-1.373;-2.6155,-.526,-.7955;-.3908,-2.0812,.6839;-.6328,-2.8505,.1592;1.5556,1.4247,.6003;.7202,1.6578,.1285;.4348,-1.7434,.2635;1.2779,1.2344,1.5015;-2.2123,-.2027,.0157;-1.5596,-.8992,.2646;-.7413,1.9381,-.7067;-1.2963,1.1655,-.4449;-1.1522,2.6921,-.2728; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071296/Gau-13541.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071296/" 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/ CONF26 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 2 4 5 5 5 7 7 8 11 11 13 13 2 3 9 7 11 6 9 12 8 10 13 12 14 14 15 0.9866 0.9616 1.7215 1.721 0.9617 0.9621 0.9861 1.7145 0.9873 0.962 1.7064 0.9864 1.7097 0.9867 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 2 2 8 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 9 9 9 12 12 8 10 10 12 14 14 14 15 15 104.3814 100.0568 102.6048 104.5931 104.2634 103.3119 98.3835 103.0781 104.4791 104.6453 105.4481 106.1669 102.906 105.8912 104.7035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 5 11 1 7 1 5 11 2 8 9 12 14 2 8 9 12 14 7 13 5 11 13 7 13 5 11 13 4 3 13 7 1 4 3 13 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.3662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.3612 176.3799 178.5416 178.1771 179.1451 177.8495 181.1381 179.4601 180.2538 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 9 9 6 6 9 9 2 2 10 10 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 6 12 6 12 8 10 8 10 4 14 4 14 14 15 14 15 8 15 8 15 160.7688 52.1088 53.8188 -54.8412 39.1301 145.606 -65.6457 40.8302 -15.9976 -126.9744 93.0147 -17.962 55.5437 165.1065 -49.5781 59.9848 -134.5482 115.0215 -24.0551 -134.4854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 260 175 209.9888816945 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= 4.46D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 60 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00026 0.00163 0.00431 0.00628 0.00996 0.01184 0.01308 0.01686 0.01934 0.02064 0.02340 0.02459 0.03130 0.03919 0.04080 0.04583 0.04977 0.05755 0.05960 0.06544 0.07270 0.08178 0.08980 0.09901 0.10598 0.11022 0.12598 0.16843 0.46704 0.49918 0.50286 0.51984 0.54650 0.55050 0.55815 0.56739 0.58848 0.64502 -1.64673187e-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 1.86354 1.82394 3.33031 3.32699 1.82352 1.82385 1.86321 3.32125 1.86361 1.82387 3.31757 1.86332 3.31760 1.86328 1.82353 1.83607 1.85345 1.90146 1.83799 1.92881 1.88342 1.85698 1.88845 1.83525 1.83790 1.91411 1.89356 1.88391 1.93015 1.83810 3.12338 3.07900 3.10026 3.09686 3.10539 3.09645 3.18690 3.19731 3.20153 3.12316 2.61216 0.53867 0.64368 -1.42981 1.44365 -2.88347 -0.57302 1.38305 -0.23604 -2.29666 1.77525 -0.28537 0.52312 2.53642 -1.48400 0.52929 -2.21754 1.99948 -0.22643 -2.29260 -0.00003 -0.00007 -0.00001 -0.00000 0.00008 -0.00015 -0.00006 -0.00003 -0.00002 0.00002 -0.00001 0.00010 0.00001 0.00012 0.00007 -0.00002 0.00002 0.00001 -0.00008 -0.00003 0.00016 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00011 -0.00003 -0.00000 -0.00001 0.00003 -0.00011 -0.00004 -0.00015 -0.00002 -0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00006 -0.00001 0.00004 0.00006 0.00004 0.00003 0.00001 0.00000 -0.00000 0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00015 0.00005 -0.00008 -0.00000 -0.00001 -0.00003 -0.00011 -0.00000 0.00008 -0.00001 0.00000 -0.00000 0.00007 -0.00000 -0.00007 -0.00008 -0.00005 0.00004 -0.00002 -0.00011 -0.00002 0.00037 0.00018 0.00037 0.00017 -0.00004 -0.00009 -0.00009 -0.00014 -0.00053 -0.00034 -0.00046 -0.00027 0.00001 0.00006 0.00003 0.00008 0.00037 0.00033 0.00026 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 0.00000 -0.00000 0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00015 0.00005 -0.00008 -0.00000 -0.00001 -0.00003 -0.00011 -0.00000 0.00008 -0.00001 0.00000 -0.00001 0.00007 -0.00000 -0.00007 -0.00008 -0.00005 0.00004 -0.00002 -0.00011 -0.00002 0.00037 0.00018 0.00037 0.00017 -0.00004 -0.00009 -0.00009 -0.00014 -0.00053 -0.00034 -0.00046 -0.00027 0.00001 0.00006 0.00003 0.00008 0.00037 0.00033 0.00026 0.00023 1.86354 1.82394 3.33034 3.32696 1.82353 1.82385 1.86320 3.32125 1.86360 1.82386 3.31755 1.86333 3.31761 1.86327 1.82353 1.83608 1.85342 1.90151 1.83797 1.92896 1.88347 1.85690 1.88845 1.83524 1.83787 1.91400 1.89356 1.88399 1.93014 1.83811 3.12338 3.07908 3.10025 3.09680 3.10531 3.09640 3.18694 3.19729 3.20143 3.12314 2.61253 0.53885 0.64405 -1.42964 1.44361 -2.88356 -0.57311 1.38291 -0.23657 -2.29700 1.77478 -0.28564 0.52313 2.53647 -1.48397 0.52937 -2.21717 1.99981 -0.22617 -2.29237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000053 0.000687 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.137854e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 7 7 8 11 11 13 13 2 3 9 7 11 6 9 12 8 10 13 12 14 14 15 0.9861 0.9652 1.7623 1.7606 0.965 0.9651 0.986 1.7575 0.9862 0.9651 1.7556 0.986 1.7556 0.986 0.965 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 2 2 8 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 9 9 9 12 12 8 10 10 12 14 14 14 15 15 105.1992 106.195 108.9457 105.3089 110.5125 107.9122 106.3969 108.2 105.152 105.3037 109.6705 108.4931 107.9399 110.5893 105.3156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 7 1 5 11 1 7 1 5 2 8 9 12 14 2 8 9 12 7 13 5 11 13 7 13 5 11 4 3 13 7 1 4 3 13 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.9566 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.414 177.6316 177.4372 177.9257 177.4137 182.5957 183.1921 183.4342 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 9 9 6 6 9 9 2 2 10 10 4 4 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 6 12 6 12 8 10 8 10 4 14 4 14 14 15 14 15 8 15 8 149.6657 30.8634 36.8803 -81.922 82.7149 -165.2104 -32.8316 79.2431 -13.5242 -131.5889 101.7141 -16.3506 29.9728 145.326 -85.0269 30.3263 -127.0554 114.5616 -12.9735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0106266523 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:1.8347,-1.0484,-.4581;1.7951,-.1412,-.0723;1.5629,-.9309,-1.373;-2.6155,-.526,-.7955;-.3908,-2.0813,.6839;-.6328,-2.8505,.1592;1.5556,1.4247,.6003;.7202,1.6578,.1285;.4348,-1.7434,.2635;1.2779,1.2344,1.5015;-2.2123,-.2027,.0157;-1.5596,-.8992,.2646;-.7413,1.9381,-.7067;-1.2963,1.1655,-.4449;-1.1522,2.6921,-.2728; 0.000000 0.986550 0.000000 0.961599 1.539222 0.000000 4.493405 4.485949 4.237429 0.000000 2.706285 3.018841 3.061206 3.091372 0.000000 3.117287 3.645307 3.294469 3.200893 0.962139 0.000000 2.704498 1.721048 3.072905 4.811584 4.010893 4.823012 0.000000 2.984908 2.105301 3.109009 4.092610 3.939959 4.707081 0.987318 0.000000 1.721518 2.128393 2.147277 3.450716 0.986138 1.541521 3.377399 3.415848 0.000000 3.059631 2.153332 3.610047 4.851110 3.800859 4.705241 0.962041 1.541198 3.333327 0.000000 4.161531 4.008857 4.087884 0.961737 2.700661 3.086499 4.145834 3.474793 3.072866 4.056455 0.000000 3.473624 3.455697 3.525971 1.541977 1.714465 2.162854 3.901005 3.428438 2.165741 3.759471 0.986426 0.000000 3.951735 3.340502 3.739495 3.097141 4.267507 4.867468 2.692077 1.706448 3.984683 3.073767 2.696099 3.108532 0.000000 3.834676 3.376853 3.664836 2.173513 3.554661 4.115046 3.048480 2.153512 3.458370 3.227977 1.709747 2.198969 0.986674 0.000000 4.790328 4.093237 4.659186 3.573645 4.927527 5.583702 3.114615 2.176405 4.741348 3.343414 3.096379 3.654093 0.962121 1.543081 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:.7393,-1.9411,.6677;-.1133,-1.8108,.1888;.5723,-1.5978,1.5503;.7869,2.5518,.719;2.1649,.0553,-.475;2.9059,.2304,.1131;-1.5617,-1.4171,-.6533;-1.725,-.53,-.2519;1.681,-.6913,-.0496;-1.2508,-1.2249,-1.5432;.4916,2.1416,-.0992;1.1151,1.3905,-.2409;-1.8858,1.0063,.4733;-1.0245,1.4399,.2644;-2.5332,1.4814,-.0567; 2.1992895 2.1409032 1.2259952 -19.12233 -19.12208 -19.12198 -19.12197 -19.12135 -1.02755 -1.01640 -1.01633 -0.99857 -0.99811 -0.53444 -0.53199 -0.53097 -0.52938 -0.52718 -0.42558 -0.42251 -0.40133 -0.39524 -0.38440 -0.32539 -0.32455 -0.32134 -0.32091 -0.31730 0.01067 0.05418 0.05657 0.07487 0.09244 0.11796 0.12713 0.12885 0.13659 0.15368 0.15965 0.16883 0.17479 0.18237 0.18830 0.20552 0.21239 0.22521 0.23898 0.24134 0.24803 0.26676 0.26968 0.30042 0.30113 0.30559 0.35140 0.37805 0.40597 0.43676 0.48324 0.50461 0.50993 0.52445 0.54764 0.57860 0.58454 0.63257 0.63937 0.65287 0.91169 0.92988 0.93783 0.97385 0.98021 0.99154 1.00719 1.02025 1.02751 1.04714 1.07493 1.08311 1.09286 1.11238 1.11687 1.17538 1.21934 1.25860 1.28519 1.30677 1.31598 1.31977 1.34485 1.36427 1.37681 1.42004 1.43430 1.44311 1.45681 1.47522 1.58097 1.60138 1.60229 1.62702 1.65803 1.68746 1.71689 1.76386 1.76978 1.81638 2.01224 2.02497 2.03440 2.04336 2.05428 2.29890 2.32389 2.34279 2.39061 2.41782 2.59420 2.61632 2.62489 2.65826 2.66972 2.73061 2.73877 2.78146 2.81092 2.81425 3.06068 3.07071 3.08503 3.10199 3.11442 3.11923 3.13963 3.15522 3.17090 3.18641 3.29123 3.31455 3.32086 3.34009 3.34851 3.66930 3.68896 3.70905 3.72596 3.73867 3.88799 3.90723 3.91664 3.92210 3.93255 4.98064 4.99071 4.99829 5.01992 5.03874 5.39377 5.39668 5.40565 5.41095 5.41853 5.66419 5.67337 5.67418 5.67946 5.68558 49.87511 49.88065 49.91483 49.92243 49.95570 1-A. 1.1367 3.3753 1.8777 4.0262 -31.7753 -42.0750 -30.3460 -1.1693 10.3596 3.2966 2.9568 -7.3429 4.3861 -1.1693 10.3596 3.2966 15.5670 29.7269 1.8504 -1.7002 26.1471 6.3379 -0.8507 -6.9362 9.5838 9.8449 -425.0114 -559.1791 -72.6259 -29.2902 48.4741 0.5862 43.5162 23.5938 0.7704 -172.5376 -113.0385 -88.0364 -9.9279 9.3097 6.7053 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:1.9369,-1.1682,-.1492;1.8522,-.1936,-.0246;2.1006,-1.2893,-1.0927;-2.8073,-.481,-.8792;-.5241,-2.1874,.5214;-.6666,-2.9853,-.0027;1.6561,1.5311,.2694;.721,1.7476,.0429;.3634,-1.8535,.2511;1.7277,1.685,1.2195;-2.3552,-.2324,-.0638;-1.7121,-.9596,.1093;-.9256,2.0702,-.4734;-1.4585,1.2558,-.3153;-1.3281,2.7498,.081; 0.000000 0.986143 0.000000 0.965188 1.550210 0.000000 4.848927 4.745895 4.978544 0.000000 2.746781 3.149582 3.209437 3.175964 0.000000 3.178228 3.760024 3.423631 3.409163 0.965142 0.000000 2.745961 1.760568 3.163510 5.028923 4.317922 5.085936 0.000000 3.164964 2.247752 3.523596 4.273896 4.154980 4.932314 0.986178 0.000000 1.762325 2.246708 2.267575 3.635201 0.985966 1.551166 3.623153 3.624824 0.000000 3.171431 2.256668 3.785776 5.446321 4.533626 5.388681 0.965148 1.549718 3.914114 0.000000 4.393709 4.207716 4.693550 0.964966 2.741808 3.230074 4.394513 3.659933 3.180843 4.689703 0.000000 3.664074 3.648111 4.011242 1.551023 1.757530 2.282366 4.192164 3.640537 2.264279 4.478690 0.986029 0.000000 4.334276 3.611418 4.563746 3.195948 4.390700 5.083940 2.740011 1.755581 4.193079 3.170828 2.741079 3.183963 0.000000 4.175159 3.625740 4.444007 2.270194 3.664586 4.325705 3.180980 2.262882 3.648021 3.562537 1.755597 2.269919 0.986003 0.000000 5.105234 4.334608 5.426579 3.680777 5.021606 5.773690 3.228959 2.281392 4.907173 3.430398 3.157442 3.729287 0.964972 1.551131 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:1.3251,-1.8678,.3369;.359,-1.8808,.1393;1.3891,-1.9777,1.2937;.1574,2.8181,.7747;2.1645,.6464,-.3837;2.9044,.8863,.1878;-1.3493,-1.8611,-.2858;-1.6662,-.9416,-.123;1.8931,-.2559,-.0931;-1.4241,-1.9886,-1.2396;.013,2.3092,-.0324;.8064,1.7305,-.1206;-2.1748,.6885,.2848;-1.4025,1.2883,.1581;-2.8444,1.0004,-.3361; 2.0357260 2.0321888 1.0629233 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= 6.23D-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 4.47211802e-01 1.32793196e+00 7.38744390e-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 0.001763620 -0.002116112 0.002115881 0.000316652 0.001482304 0.000169902 -0.000208550 -0.000058421 -0.004294816 -0.002413739 -0.000989569 -0.002805033 -0.000722889 0.000317913 0.002243463 -0.001019844 -0.003258138 -0.000930798 0.002879691 0.000721688 -0.001127726 -0.001174983 0.000549358 -0.000521722 0.001643037 0.000362955 -0.000140510 -0.000284186 -0.000063354 0.003765379 -0.000802679 0.001921091 0.001730824 0.000994605 -0.001243416 0.000789412 0.001430745 0.000697084 -0.001908815 -0.001080163 -0.001461385 0.000160268 -0.001321317 0.003138003 0.000754291 0.004294816 0.001680248 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395162946927 -382.395232987978 -0.000070041051 -382.395233394783 -0.000000406805 -382.395233680780 -0.000000285997 -382.395233708952 -0.000000028173 -382.395233709186 -0.000000000234 -382.395233709418 -0.000000000232 -382.395233709 7 3.810710292463e+02 -1.311458480069e+03 3.445685663496e+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) PT8615.800S Sat Apr 22 18:36:48 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 -0.749247 0.435513 0.308717 0.314261 -0.772632 0.318893 -0.755000 0.447636 0.452511 0.312502 -0.751869 0.444818 -0.767609 0.439988 0.321517 0.00000 -19.12288 -19.12282 -19.12272 -19.12267 -19.12258 -1.02318 -1.01394 -1.01393 -0.99861 -0.99845 -0.53476 -0.53210 -0.53056 -0.52916 -0.52798 -0.42441 -0.42366 -0.39733 -0.39092 -0.37832 -0.32627 -0.32521 -0.32242 -0.32119 -0.31808 0.01146 0.05063 0.05189 0.08572 0.09048 0.11071 0.12677 0.13092 0.13707 0.14467 0.15593 0.16560 0.17199 0.18230 0.19016 0.19307 0.21069 0.23142 0.23604 0.24313 0.24385 0.26452 0.26782 0.28912 0.29309 0.30159 0.32313 0.36349 0.38716 0.41121 0.48287 0.49745 0.50260 0.52617 0.53806 0.58299 0.58565 0.60010 0.63267 0.63932 0.89708 0.94659 0.95764 0.96957 0.97863 0.98460 1.00770 1.01756 1.02682 1.02845 1.07598 1.08337 1.09046 1.10072 1.10832 1.20847 1.23428 1.25745 1.26904 1.28943 1.30066 1.32153 1.32563 1.33989 1.34834 1.37558 1.39363 1.41172 1.43504 1.44951 1.58324 1.59146 1.60793 1.61499 1.62837 1.67470 1.70991 1.74045 1.77963 1.81745 2.02002 2.02457 2.02994 2.03306 2.04669 2.26580 2.29822 2.30377 2.35360 2.35533 2.55776 2.57154 2.58150 2.58293 2.60718 2.69604 2.70323 2.73927 2.76382 2.77292 3.06519 3.07442 3.09610 3.10690 3.11690 3.12241 3.13343 3.14376 3.15701 3.17713 3.28944 3.30220 3.31326 3.32373 3.33429 3.66248 3.68103 3.70031 3.71572 3.72709 3.88420 3.89360 3.90274 3.91002 3.91582 4.97315 4.98621 4.99275 4.99938 5.01123 5.37073 5.38638 5.38847 5.40714 5.41259 5.65075 5.65580 5.65953 5.66426 5.67486 49.86505 49.86527 49.90491 49.90740 49.92634 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 -0.754856 0.437132 0.316373 0.318676 -0.762740 0.321126 -0.757517 0.444123 0.441347 0.316805 -0.752190 0.437230 -0.758426 0.432307 0.320610 -0.00000 1.85773559e-01 7.27379019e-01 6.84655213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4722 1.8488 1.7402 2.5825 -29.4747 -37.0875 -29.7614 0.7568 14.3836 5.2787 2.6332 -4.9796 2.3464 0.7568 14.3836 5.2787 4.5499 21.3751 2.7536 1.7504 20.9495 -0.6642 -0.6779 -10.2302 15.1668 -2.0546 -463.1048 -600.4536 -46.0472 0.2604 83.4701 7.5462 50.0846 24.3081 5.1452 -197.8470 -104.2281 -75.0691 -1.3702 30.6848 -0.3351 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952337 9.227E-9 7.387E-5 -4.0408388,3.5709064,0.4699324,-0.3279693,2.6732603,10.8841525 C01 [X(H10O5)] -0.6718482 -0.3015531 -0.7000218 -0.000061867 -0.000000434 -0.000043060 0.000032252 -0.000019284 -0.000062184 0.000004352 0.000027962 0.000069241 0.000024165 -0.000036998 -0.000095574 -0.000023024 0.000134818 -0.000063605 0.000025600 0.000133005 0.000077431 -0.000004583 0.000001908 -0.000041076 0.000019955 0.000011327 -0.000010121 0.000030927 -0.000210367 0.000017168 -0.000004169 -0.000003630 0.000014980 -0.000050627 0.000093584 0.000066765 0.000023522 -0.000147202 0.000025040 0.000159336 -0.000084299 -0.000006944 -0.000205129 0.000015788 0.000026576 0.000029290 0.000083824 0.000025362 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:1.9369,-1.1682,-.1492;1.8522,-.1936,-.0246;2.1006,-1.2893,-1.0927;-2.8073,-.481,-.8792;-.5241,-2.1874,.5214;-.6666,-2.9853,-.0027;1.6561,1.5311,.2694;.721,1.7476,.0429;.3634,-1.8535,.2511;1.7277,1.685,1.2195;-2.3552,-.2324,-.0638;-1.7121,-.9596,.1093;-.9256,2.0702,-.4734;-1.4585,1.2558,-.3153;-1.3281,2.7498,.081; Gaussian 16 GINC-CIBELES2-043 LAMSABHI Optimization 5H2O-solo/ CONF26 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:1.9369,-1.1682,-.1492;1.8522,-.1936,-.0246;2.1006,-1.2893,-1.0927;-2.8073,-.481,-.8792;-.5241,-2.1874,.5214;-.6666,-2.9853,-.0027;1.6561,1.5311,.2694;.721,1.7476,.0429;.3634,-1.8535,.2511;1.7277,1.685,1.2195;-2.3552,-.2324,-.0638;-1.7121,-.9596,.1093;-.9256,2.0702,-.4734;-1.4585,1.2558,-.3153;-1.3281,2.7498,.081; Optimization 5H2O-solo/ CONF26 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/CONF26/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 7 7 8 11 11 13 13 2 3 9 7 11 6 9 12 8 10 13 12 14 14 15 0.9861 0.9652 1.7623 1.7606 0.965 0.9651 0.986 1.7575 0.9862 0.9651 1.7556 0.986 1.7556 0.986 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 9 2 2 8 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 9 9 9 12 12 8 10 10 12 14 14 14 15 15 105.1992 106.195 108.9457 105.3089 110.5125 107.9122 106.3969 108.2 105.152 105.3037 109.6705 108.4931 107.9399 110.5893 105.3156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 1 5 11 1 7 1 5 11 2 8 9 12 14 2 8 9 12 14 7 13 5 11 13 7 13 5 11 13 4 3 13 7 1 4 3 13 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.414 177.6316 177.4372 177.9257 177.4137 182.5957 183.1921 183.4342 178.9441 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 9 9 6 6 9 9 2 2 10 10 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 6 12 6 12 8 10 8 10 4 14 4 14 14 15 14 15 8 15 8 15 149.6657 30.8634 36.8803 -81.922 82.7149 -165.2104 -32.8316 79.2431 -13.5242 -131.5889 101.7141 -16.3506 29.9728 145.326 -85.0269 30.3263 -127.0554 114.5616 -12.9735 -131.3565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00008 0.00016 0.00136 0.00172 0.00318 0.00342 0.00425 0.00611 0.00786 0.00834 0.01105 0.01292 0.01306 0.01434 0.01468 0.01597 0.01733 0.01802 0.01833 0.01866 0.01945 0.01967 0.01979 0.02086 0.05972 0.06587 0.06701 0.06967 0.07283 0.43709 0.43812 0.45074 0.45496 0.45866 0.52644 0.52666 0.52696 0.52705 0.52715 Angle between NR and scaled steps= 6.05 degrees. Angle between quadratic step and forces= 77.63 degrees. 1 2 3 0.04798520 0.00143325 0.00000052 0.00108984 0.00025030 0.00025030 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 1.86354 1.82394 3.33031 3.32699 1.82352 1.82385 1.86321 3.32125 1.86361 1.82387 3.31757 1.86332 3.31760 1.86328 1.82353 1.83607 1.85345 1.90146 1.83799 1.92881 1.88342 1.85698 1.88845 1.83525 1.83790 1.91411 1.89356 1.88391 1.93015 1.83810 3.12338 3.07900 3.10026 3.09686 3.10539 3.09645 3.18690 3.19731 3.20153 3.12316 2.61216 0.53867 0.64368 -1.42981 1.44365 -2.88347 -0.57302 1.38305 -0.23604 -2.29666 1.77525 -0.28537 0.52312 2.53642 -1.48400 0.52929 -2.21754 1.99948 -0.22643 -2.29260 -0.00003 -0.00007 -0.00001 -0.00000 0.00008 -0.00015 -0.00006 -0.00003 -0.00002 0.00002 -0.00001 0.00010 0.00001 0.00012 0.00007 -0.00002 0.00002 0.00001 -0.00008 -0.00003 0.00016 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00011 -0.00003 -0.00000 -0.00001 0.00003 -0.00011 -0.00004 -0.00015 -0.00002 -0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00006 -0.00001 0.00004 0.00006 0.00004 0.00003 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 -0.00007 -0.00014 -0.00197 0.00100 0.00025 -0.00016 -0.00001 -0.00405 -0.00010 0.00002 -0.00140 0.00056 0.00182 0.00013 0.00009 0.00060 -0.00683 0.00592 0.00033 -0.00036 0.00714 -0.00087 -0.00423 -0.00017 -0.00018 -0.00018 -0.00813 0.01581 0.00703 0.00146 -0.00011 0.00205 -0.01392 -0.00235 -0.00990 -0.00911 0.00516 0.00316 0.00505 -0.00684 0.06888 0.06474 0.07106 0.06693 -0.00578 -0.00958 -0.01030 -0.01409 -0.11237 -0.10764 -0.10640 -0.10166 -0.03076 -0.01523 -0.02693 -0.01140 0.08656 0.06828 0.07934 0.06106 -0.00002 -0.00014 -0.00197 0.00106 0.00025 -0.00016 -0.00001 -0.00414 -0.00002 0.00002 -0.00131 0.00046 0.00178 0.00009 0.00009 0.00071 -0.00708 0.00603 0.00050 -0.00022 0.00637 -0.00090 -0.00428 -0.00017 -0.00010 0.00019 -0.00891 0.01538 0.00694 0.00152 -0.00034 0.00206 -0.01453 -0.00316 -0.01056 -0.00923 0.00490 0.00291 0.00478 -0.00681 0.06877 0.06461 0.07110 0.06695 -0.00579 -0.00965 -0.01017 -0.01404 -0.11244 -0.10745 -0.10667 -0.10168 -0.03094 -0.01535 -0.02698 -0.01139 0.08648 0.06829 0.07911 0.06092 1.86352 1.82380 3.32834 3.32805 1.82377 1.82369 1.86319 3.31711 1.86358 1.82389 3.31625 1.86379 3.31938 1.86337 1.82362 1.83678 1.84637 1.90749 1.83849 1.92859 1.88980 1.85608 1.88417 1.83508 1.83780 1.91430 1.88466 1.89928 1.93709 1.83962 3.12304 3.08107 3.08572 3.09370 3.09483 3.08722 3.19179 3.20022 3.20631 3.11635 2.68093 0.60328 0.71478 -1.36286 1.43786 -2.89312 -0.58319 1.36902 -0.34849 -2.40411 1.66857 -0.38705 0.49218 2.52107 -1.51098 0.51790 -2.13106 2.06777 -0.14732 -2.23168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000053 0.186971 0.047989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.439875e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.4260428997 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) -0.0096855465 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986143 0.000000 0.965188 1.550210 0.000000 4.848927 4.745895 4.978544 0.000000 2.746781 3.149582 3.209437 3.175964 0.000000 3.178228 3.760024 3.423631 3.409163 0.965142 0.000000 2.745961 1.760568 3.163510 5.028923 4.317922 5.085936 0.000000 3.164964 2.247752 3.523596 4.273896 4.154980 4.932314 0.986178 0.000000 1.762325 2.246708 2.267575 3.635201 0.985966 1.551166 3.623153 3.624824 0.000000 3.171431 2.256668 3.785776 5.446321 4.533626 5.388681 0.965148 1.549718 3.914114 0.000000 4.393709 4.207716 4.693550 0.964966 2.741808 3.230074 4.394513 3.659933 3.180843 4.689703 0.000000 3.664074 3.648111 4.011242 1.551023 1.757530 2.282366 4.192164 3.640537 2.264279 4.478690 0.986029 0.000000 4.334276 3.611418 4.563746 3.195948 4.390700 5.083940 2.740011 1.755581 4.193079 3.170828 2.741079 3.183963 0.000000 4.175159 3.625740 4.444007 2.270194 3.664586 4.325705 3.180980 2.262882 3.648021 3.562537 1.755597 2.269919 0.986003 0.000000 5.105234 4.334608 5.426579 3.680777 5.021606 5.773690 3.228959 2.281392 4.907173 3.430398 3.157442 3.729287 0.964972 1.551131 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:1.3251,-1.8678,.3369;.359,-1.8808,.1393;1.3891,-1.9777,1.2937;.1574,2.8181,.7747;2.1645,.6464,-.3837;2.9044,.8863,.1878;-1.3493,-1.8611,-.2858;-1.6662,-.9416,-.123;1.8931,-.2559,-.0931;-1.4241,-1.9886,-1.2396;.013,2.3092,-.0324;.8064,1.7305,-.1206;-2.1748,.6885,.2848;-1.4025,1.2883,.1581;-2.8444,1.0004,-.3361; 2.0357260 2.0321888 1.0629233 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= 6.23D-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 -382.395233709416 -382.395233709 1 3.810710436766e+02 -1.311458486144e+03 3.445685579951e+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 1.59D+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= 8.29D-01 1.77D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.68D-03 1.47D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.10D-05 5.22D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.44D-08 1.67D-05. 22 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.52D-11 7.14D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.87D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 250 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.252 0.141 54.949 0.460 0.849 48.811 50.919 0.137 50.118 1.373 0.959 46.657 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT773.900S Sat Apr 22 18:38:25 2023 -19.12288 -19.12282 -19.12272 -19.12267 -19.12258 -1.02318 -1.01394 -1.01393 -0.99861 -0.99845 -0.53476 -0.53210 -0.53056 -0.52916 -0.52798 -0.42441 -0.42366 -0.39733 -0.39092 -0.37832 -0.32627 -0.32521 -0.32242 -0.32119 -0.31808 0.01146 0.05063 0.05189 0.08572 0.09048 0.11071 0.12677 0.13092 0.13707 0.14467 0.15593 0.16560 0.17199 0.18230 0.19016 0.19307 0.21069 0.23142 0.23603 0.24313 0.24385 0.26452 0.26782 0.28912 0.29309 0.30159 0.32313 0.36349 0.38716 0.41121 0.48287 0.49745 0.50260 0.52617 0.53806 0.58299 0.58565 0.60010 0.63267 0.63932 0.89708 0.94659 0.95764 0.96957 0.97863 0.98460 1.00770 1.01756 1.02682 1.02845 1.07598 1.08337 1.09046 1.10072 1.10832 1.20847 1.23428 1.25745 1.26904 1.28943 1.30066 1.32153 1.32563 1.33989 1.34834 1.37558 1.39363 1.41172 1.43504 1.44951 1.58324 1.59146 1.60793 1.61499 1.62837 1.67470 1.70991 1.74045 1.77963 1.81745 2.02002 2.02457 2.02994 2.03306 2.04669 2.26580 2.29822 2.30377 2.35360 2.35533 2.55776 2.57154 2.58150 2.58293 2.60718 2.69604 2.70323 2.73927 2.76382 2.77292 3.06519 3.07442 3.09610 3.10690 3.11690 3.12241 3.13343 3.14376 3.15701 3.17713 3.28943 3.30220 3.31326 3.32373 3.33429 3.66248 3.68103 3.70031 3.71572 3.72709 3.88420 3.89360 3.90274 3.91002 3.91582 4.97315 4.98621 4.99275 4.99938 5.01122 5.37073 5.38638 5.38847 5.40714 5.41258 5.65075 5.65580 5.65953 5.66426 5.67486 49.86505 49.86527 49.90491 49.90740 49.92634 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 -0.754856 0.437132 0.316373 0.318675 -0.762740 0.321126 -0.757518 0.444124 0.441347 0.316805 -0.752190 0.437230 -0.758427 0.432308 0.320610 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.001351 -0.000267 0.003411 0.003716 -0.005508 0.00000 1.85773532e-01 7.27379706e-01 6.84654551e-01 5.52521366e+01 1.41357916e-01 5.49491499e+01 4.60023873e-01 8.48536553e-01 4.88110889e+01 -19.5000 -15.8676 -11.3137 -0.0011 -0.0009 0.0008 14.8712 27.0291 54.0810 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 -15.5851 25.0531 54.0184 59.1100 178.0753 211.3846 212.5719 220.2071 234.3284 240.6298 259.6718 264.2512 269.6830 276.7022 410.3040 423.1813 457.5835 483.9910 530.2871 663.8515 672.7406 772.9773 793.9861 862.8405 1600.0783 1615.3374 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17.350354 39.950666 0.107509e-50 -50.968556 -117.359438 1 0.826637e+01 0.917315 2.112195 2 0.382535e+01 0.582671 1.341649 3 0.349389e+01 0.543309 1.251015 4 0.112864e+01 0.052556 0.121015 5 0.939073e+00 -0.027301 -0.062862 6 0.933379e+00 -0.029942 -0.068943 7 0.898183e+00 -0.046635 -0.107381 8 0.838918e+00 -0.076281 -0.175643 9 0.814630e+00 -0.089040 -0.205021 10 0.748109e+00 -0.126035 -0.290207 11 0.733479e+00 -0.134612 -0.309957 12 0.716740e+00 -0.144639 -0.333043 13 0.696035e+00 -0.157369 -0.362355 14 0.431099e+00 -0.365423 -0.841417 15 0.413916e+00 -0.383088 -0.882093 16 0.372451e+00 -0.428931 -0.987651 17 0.344372e+00 -0.462972 -1.066033 18 0.301508e+00 -0.520701 -1.198958 0.161168e+05 4.207279 9.687617 1 0.878148e+01 0.943568 2.172645 2 0.435788e+01 0.639276 1.471987 3 0.402948e+01 0.605249 1.393638 4 0.173444e+01 0.239158 0.550682 5 0.156389e+01 0.194206 0.447175 6 0.155887e+01 0.192809 0.443959 7 0.152798e+01 0.184116 0.423944 8 0.147662e+01 0.169268 0.389754 9 0.145584e+01 0.163112 0.375580 10 0.139982e+01 0.146071 0.336340 11 0.138769e+01 0.142292 0.327640 12 0.137391e+01 0.137958 0.317659 13 0.135701e+01 0.132583 0.305283 14 0.116019e+01 0.064528 0.148581 15 0.114910e+01 0.060356 0.138976 16 0.112347e+01 0.050563 0.116425 17 0.110712e+01 0.044194 0.101760 18 0.108387e+01 0.034978 0.080540 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.413881e+06 5.616875 12.933333 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4722 1.8488 1.7402 2.5825 -29.4747 -37.0874 -29.7614 0.7568 14.3836 5.2787 2.6332 -4.9796 2.3464 0.7568 14.3836 5.2787 4.5499 21.3751 2.7536 1.7504 20.9495 -0.6642 -0.6779 -10.2302 15.1668 -2.0546 -463.1046 -600.4535 -46.0472 0.2604 83.4701 7.5462 50.0846 24.3081 5.1452 -197.8469 -104.2280 -75.0691 -1.3702 30.6848 -0.3351 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952337 4.667E-9 7.388E-5 0.1199559 0.1321663 -382.2630674 -382.2621232 -382.3129986 -4.0408392,3.5709067,0.4699325,-0.3279703,2.67326,10.8841552 C01 [X(H10O5)] -0.6718489 -0.3015531 -0.7000212 -1.111376 -0.0573994 0.0333263 -0.0531775 -1.1443421 -0.144072 0.0418905 -0.1123577 -0.682591 0.4289327 -0.0977036 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-1.0765916 -0.1225139 -0.1957713 -0.0986177 -1.0804828 0.0686918 -0.1902521 0.1000504 -0.7831104 0.5254013 0.2883867 0.0143728 0.3172691 0.9355369 -0.0635015 0.0271351 -0.0516054 0.3904755 0.3374231 0.0372535 0.0807235 -0.015325 0.3820855 -0.0174979 0.0644014 -0.0539171 0.368207 54.8289176|0.1628917|55.319626|1.1002261|0.0835551|48.8638317 -0.000061859 -0.000000451 -0.000043015 0.000032232 -0.000019241 -0.000062170 0.000004354 0.000027953 0.000069192 0.000024163 -0.000037002 -0.000095575 -0.000023016 0.000134810 -0.000063607 0.000025601 0.000133016 0.000077434 -0.000004494 0.000001887 -0.000041149 0.000019828 0.000011335 -0.000010150 0.000030921 -0.000210369 0.000017165 -0.000004159 -0.000003632 0.000015069 -0.000050601 0.000093595 0.000066765 0.000023510 -0.000147187 0.000025039 0.000159425 -0.000084284 -0.000007011 -0.000205175 0.000015686 0.000026596 0.000029269 0.000083885 0.000025417 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:1.9369,-1.1682,-.1492;1.8522,-.1936,-.0246;2.1006,-1.2893,-1.0927;-2.8073,-.481,-.8792;-.5241,-2.1874,.5214;-.6666,-2.9853,-.0027;1.6561,1.5311,.2694;.721,1.7476,.0429;.3634,-1.8535,.2511;1.7277,1.685,1.2195;-2.3552,-.2324,-.0638;-1.7121,-.9596,.1093;-.9256,2.0702,-.4734;-1.4585,1.2558,-.3153;-1.3281,2.7498,.081; 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:1.9369,-1.1682,-.1492;1.8522,-.1936,-.0246;2.1006,-1.2893,-1.0927;-2.8073,-.481,-.8792;-.5241,-2.1874,.5214;-.6666,-2.9853,-.0027;1.6561,1.5311,.2694;.721,1.7476,.0429;.3634,-1.8535,.2511;1.7277,1.685,1.2195;-2.3552,-.2324,-.0638;-1.7121,-.9596,.1093;-.9256,2.0702,-.4734;-1.4585,1.2558,-.3153;-1.3281,2.7498,.081; 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/ CONF26 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 25 203.4260428997 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) -0.0096855465 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986143 0.000000 0.965188 1.550210 0.000000 4.848927 4.745895 4.978544 0.000000 2.746781 3.149582 3.209437 3.175964 0.000000 3.178228 3.760024 3.423631 3.409163 0.965142 0.000000 2.745961 1.760568 3.163510 5.028923 4.317922 5.085936 0.000000 3.164964 2.247752 3.523596 4.273896 4.154980 4.932314 0.986178 0.000000 1.762325 2.246708 2.267575 3.635201 0.985966 1.551166 3.623153 3.624824 0.000000 3.171431 2.256668 3.785776 5.446321 4.533626 5.388681 0.965148 1.549718 3.914114 0.000000 4.393709 4.207716 4.693550 0.964966 2.741808 3.230074 4.394513 3.659933 3.180843 4.689703 0.000000 3.664074 3.648111 4.011242 1.551023 1.757530 2.282366 4.192164 3.640537 2.264279 4.478690 0.986029 0.000000 4.334276 3.611418 4.563746 3.195948 4.390700 5.083940 2.740011 1.755581 4.193079 3.170828 2.741079 3.183963 0.000000 4.175159 3.625740 4.444007 2.270194 3.664586 4.325705 3.180980 2.262882 3.648021 3.562537 1.755597 2.269919 0.986003 0.000000 5.105234 4.334608 5.426579 3.680777 5.021606 5.773690 3.228959 2.281392 4.907173 3.430398 3.157442 3.729287 0.964972 1.551131 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:1.3251,-1.8678,.3369;.359,-1.8808,.1393;1.3891,-1.9777,1.2937;.1574,2.8181,.7747;2.1645,.6464,-.3837;2.9044,.8863,.1878;-1.3493,-1.8611,-.2858;-1.6662,-.9416,-.123;1.8931,-.2559,-.0931;-1.4241,-1.9886,-1.2396;.013,2.3092,-.0324;.8064,1.7305,-.1206;-2.1748,.6885,.2848;-1.4025,1.2883,.1581;-2.8444,1.0004,-.3361; 2.0357260 2.0321888 1.0629233 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= 6.23D-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 -382.395233709418 -382.395233709 1 3.810710220710e+02 -1.311458479572e+03 3.445685730284e+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. PT33.400S Sat Apr 22 18:38:30 2023 -19.12288 -19.12282 -19.12272 -19.12267 -19.12258 -1.02318 -1.01394 -1.01393 -0.99861 -0.99844 -0.53476 -0.53210 -0.53056 -0.52916 -0.52798 -0.42441 -0.42366 -0.39733 -0.39092 -0.37832 -0.32627 -0.32521 -0.32242 -0.32119 -0.31808 0.01146 0.05063 0.05189 0.08572 0.09048 0.11071 0.12677 0.13092 0.13707 0.14467 0.15593 0.16560 0.17199 0.18230 0.19016 0.19307 0.21069 0.23142 0.23604 0.24313 0.24385 0.26452 0.26782 0.28912 0.29309 0.30159 0.32313 0.36349 0.38716 0.41121 0.48287 0.49745 0.50260 0.52617 0.53806 0.58299 0.58565 0.60010 0.63267 0.63932 0.89708 0.94659 0.95764 0.96957 0.97863 0.98460 1.00770 1.01756 1.02682 1.02845 1.07598 1.08337 1.09046 1.10072 1.10832 1.20847 1.23428 1.25745 1.26904 1.28943 1.30066 1.32153 1.32563 1.33989 1.34834 1.37558 1.39363 1.41172 1.43504 1.44951 1.58324 1.59146 1.60793 1.61499 1.62837 1.67470 1.70991 1.74045 1.77963 1.81745 2.02002 2.02457 2.02994 2.03306 2.04669 2.26580 2.29822 2.30377 2.35360 2.35533 2.55776 2.57154 2.58150 2.58293 2.60718 2.69604 2.70323 2.73927 2.76382 2.77292 3.06519 3.07442 3.09610 3.10690 3.11690 3.12241 3.13343 3.14376 3.15701 3.17713 3.28944 3.30220 3.31326 3.32373 3.33429 3.66248 3.68103 3.70031 3.71572 3.72709 3.88420 3.89360 3.90274 3.91002 3.91582 4.97315 4.98621 4.99275 4.99939 5.01123 5.37073 5.38638 5.38847 5.40714 5.41259 5.65075 5.65580 5.65954 5.66426 5.67486 49.86505 49.86527 49.90491 49.90740 49.92634 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 -0.754856 0.437132 0.316373 0.318675 -0.762740 0.321126 -0.757517 0.444123 0.441347 0.316805 -0.752190 0.437230 -0.758426 0.432307 0.320610 -0.00000 0.4722 1.8488 1.7402 2.5825 -29.4747 -37.0875 -29.7614 0.7568 14.3836 5.2787 2.6332 -4.9796 2.3464 0.7568 14.3836 5.2787 4.5499 21.3751 2.7536 1.7504 20.9496 -0.6642 -0.6779 -10.2302 15.1668 -2.0546 -463.1048 -600.4537 -46.0473 0.2604 83.4701 7.5462 50.0846 24.3081 5.1452 -197.8470 -104.2281 -75.0691 -1.3702 30.6848 -0.3351 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-CIBELES2-043 LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952337 RMSD=6.876e-09 Dipole=-0.6718477,-0.3015532,-0.7000221 Quadrupole=-4.0408391,3.5709065,0.4699325,-0.3279686,2.6732604,10.8841508 PG=C01 [X(H10O5)] 0 1.9368658925 -1.1681889807 -0.1492487649 0 1.8521655561 -0.193630128 -0.0245971029 0 2.1005541367 -1.2893460648 -1.0927078776 0 -2.8072893296 -0.4810146629 -0.8792347762 0 -0.5240643447 -2.1874481214 0.5213787814 0 -0.6665609254 -2.9852818567 -0.0026966037 0 1.6561269451 1.5311146712 0.2693798065 0 0.7210407374 1.7476036763 0.0429001669 0 0.363392247 -1.8535183447 0.2511197101 0 1.7276949542 1.6850172309 1.2194864064 0 -2.3551887757 -0.2324318217 -0.0637772379 0 -1.7121148966 -0.9595814355 0.1093200168 0 -0.9256148528 2.070191014 -0.4733632849 0 -1.4585186556 1.2558059355 -0.3152751114 0 -1.328093177 2.7497731582 0.081029092 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:1.9369,-1.1682,-.1492;1.8522,-.1936,-.0246;2.1006,-1.2893,-1.0927;-2.8073,-.481,-.8792;-.5241,-2.1874,.5214;-.6666,-2.9853,-.0027;1.6561,1.5311,.2694;.721,1.7476,.0429;.3634,-1.8535,.2511;1.7277,1.685,1.2195;-2.3552,-.2324,-.0638;-1.7121,-.9596,.1093;-.9256,2.0702,-.4734;-1.4585,1.2558,-.3153;-1.3281,2.7498,.081; 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/ CONF26 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 25 203.4260428997 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) -0.0096855465 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986143 0.000000 0.965188 1.550210 0.000000 4.848927 4.745895 4.978544 0.000000 2.746781 3.149582 3.209437 3.175964 0.000000 3.178228 3.760024 3.423631 3.409163 0.965142 0.000000 2.745961 1.760568 3.163510 5.028923 4.317922 5.085936 0.000000 3.164964 2.247752 3.523596 4.273896 4.154980 4.932314 0.986178 0.000000 1.762325 2.246708 2.267575 3.635201 0.985966 1.551166 3.623153 3.624824 0.000000 3.171431 2.256668 3.785776 5.446321 4.533626 5.388681 0.965148 1.549718 3.914114 0.000000 4.393709 4.207716 4.693550 0.964966 2.741808 3.230074 4.394513 3.659933 3.180843 4.689703 0.000000 3.664074 3.648111 4.011242 1.551023 1.757530 2.282366 4.192164 3.640537 2.264279 4.478690 0.986029 0.000000 4.334276 3.611418 4.563746 3.195948 4.390700 5.083940 2.740011 1.755581 4.193079 3.170828 2.741079 3.183963 0.000000 4.175159 3.625740 4.444007 2.270194 3.664586 4.325705 3.180980 2.262882 3.648021 3.562537 1.755597 2.269919 0.986003 0.000000 5.105234 4.334608 5.426579 3.680777 5.021606 5.773690 3.228959 2.281392 4.907173 3.430398 3.157442 3.729287 0.964972 1.551131 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:1.3251,-1.8678,.3369;.359,-1.8808,.1393;1.3891,-1.9777,1.2937;.1574,2.8181,.7747;2.1645,.6464,-.3837;2.9044,.8863,.1878;-1.3493,-1.8611,-.2858;-1.6662,-.9416,-.123;1.8931,-.2559,-.0931;-1.4241,-1.9886,-1.2396;.013,2.3092,-.0324;.8064,1.7305,-.1206;-2.1748,.6885,.2848;-1.4025,1.2883,.1581;-2.8444,1.0004,-.3361; 2.0357260 2.0321888 1.0629233 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= 6.23D-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 -382.395233709418 -382.395233709 1 3.810710220710e+02 -1.311458479572e+03 3.445685730284e+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 7.9703 155.56 0.0064 0.000 24 27 0.10241 25 26 0.68087 -382.102329192 2 Singlet-A 8.0573 153.88 0.0176 0.000 23 26 -0.11451 24 26 0.66776 25 27 0.11870 3 Singlet-A 8.0811 153.42 0.0448 0.000 23 26 0.67095 24 26 0.11482 4 Singlet-A 8.1596 151.95 0.1679 0.000 22 26 0.67502 25 28 0.10102 5 Singlet-A 8.2007 151.19 0.1946 0.000 21 26 0.67452 23 27 -0.10473 6 Singlet-A 9.1039 136.19 0.0066 0.000 21 27 0.12486 22 27 -0.10216 24 26 -0.13558 24 27 0.12178 25 27 0.61974 7 Singlet-A 9.1482 135.53 0.0277 0.000 22 26 0.11999 23 26 -0.11313 23 27 -0.14692 23 28 -0.19668 24 27 0.48008 24 30 0.10166 25 28 -0.34483 8 Singlet-A 9.1733 135.16 0.0045 0.000 21 28 -0.14434 22 27 0.12879 23 27 -0.10050 24 26 0.10652 24 27 0.30180 24 28 0.13307 25 26 -0.10476 25 28 0.52094 9 Singlet-A 9.2094 134.63 0.0178 0.000 21 26 -0.16323 23 27 -0.34626 23 28 0.24229 24 27 -0.15760 24 28 0.42445 25 27 0.10795 10 Singlet-A 9.2369 134.23 0.0149 0.000 20 26 -0.18810 21 27 0.29904 21 28 -0.13026 22 28 -0.31491 23 26 0.10227 23 28 0.36086 24 27 0.16317 25 29 0.15152 11 Singlet-A 9.3280 132.92 0.0363 0.000 21 27 -0.14830 23 27 0.53354 24 28 0.38999 12 Singlet-A 9.3764 132.23 0.0185 0.000 22 27 0.61003 23 28 0.17419 24 28 -0.13072 25 27 0.11355 25 28 -0.15461 13 Singlet-A 9.3777 132.21 0.0362 0.000 21 27 -0.32862 22 27 -0.19207 22 28 0.22372 23 28 0.42693 24 27 0.20851 24 28 -0.18045 14 Singlet-A 9.4080 131.79 0.0118 0.000 20 26 -0.12662 21 27 -0.25764 21 28 0.42730 22 28 -0.40888 25 28 0.13790 15 Singlet-A 9.4143 131.70 0.0044 0.000 21 27 0.32439 21 28 0.44298 22 28 0.30491 24 28 0.21149 25 27 -0.11779 16 Singlet-A 9.6758 128.14 0.0128 0.000 20 26 0.63271 21 27 0.15996 21 28 0.10935 22 28 -0.15383 17 Singlet-A 9.9338 124.81 0.0415 0.000 19 26 0.62012 20 28 -0.15587 25 29 0.18157 18 Singlet-A 10.0010 123.97 0.0031 0.000 19 26 -0.24464 22 28 0.14988 22 29 0.16161 23 29 -0.15767 24 29 -0.10017 25 29 0.54049 19 Singlet-A 10.0740 123.07 0.0577 0.000 18 26 -0.26136 20 27 -0.10436 21 29 0.18630 22 29 0.33934 23 29 0.19832 24 29 0.35663 25 30 -0.18294 20 Singlet-A 10.1316 122.37 0.1071 0.000 18 26 0.49008 20 27 0.15112 21 30 0.11757 22 29 0.29872 23 29 0.24743 23 30 0.12664 PT795.500S Sat Apr 22 18:40:10 2023 -19.12288 -19.12282 -19.12272 -19.12267 -19.12258 -1.02318 -1.01394 -1.01393 -0.99861 -0.99844 -0.53476 -0.53210 -0.53056 -0.52916 -0.52798 -0.42441 -0.42366 -0.39733 -0.39092 -0.37832 -0.32627 -0.32521 -0.32242 -0.32119 -0.31808 0.01146 0.05063 0.05189 0.08572 0.09048 0.11071 0.12677 0.13092 0.13707 0.14467 0.15593 0.16560 0.17199 0.18230 0.19016 0.19307 0.21069 0.23142 0.23604 0.24313 0.24385 0.26452 0.26782 0.28912 0.29309 0.30159 0.32313 0.36349 0.38716 0.41121 0.48287 0.49745 0.50260 0.52617 0.53806 0.58299 0.58565 0.60010 0.63267 0.63932 0.89708 0.94659 0.95764 0.96957 0.97863 0.98460 1.00770 1.01756 1.02682 1.02845 1.07598 1.08337 1.09046 1.10072 1.10832 1.20847 1.23428 1.25745 1.26904 1.28943 1.30066 1.32153 1.32563 1.33989 1.34834 1.37558 1.39363 1.41172 1.43504 1.44951 1.58324 1.59146 1.60793 1.61499 1.62837 1.67470 1.70991 1.74045 1.77963 1.81745 2.02002 2.02457 2.02994 2.03306 2.04669 2.26580 2.29822 2.30377 2.35360 2.35533 2.55776 2.57154 2.58150 2.58293 2.60718 2.69604 2.70323 2.73927 2.76382 2.77292 3.06519 3.07442 3.09610 3.10690 3.11690 3.12241 3.13343 3.14376 3.15701 3.17713 3.28944 3.30220 3.31326 3.32373 3.33429 3.66248 3.68103 3.70031 3.71572 3.72709 3.88420 3.89360 3.90274 3.91002 3.91582 4.97315 4.98621 4.99275 4.99939 5.01123 5.37073 5.38638 5.38847 5.40714 5.41259 5.65075 5.65580 5.65954 5.66426 5.67486 49.86505 49.86527 49.90491 49.90740 49.92634 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 -0.754856 0.437132 0.316373 0.318675 -0.762740 0.321126 -0.757517 0.444123 0.441347 0.316805 -0.752190 0.437230 -0.758426 0.432307 0.320610 -0.00000 0.4722 1.8488 1.7402 2.5825 -29.4747 -37.0875 -29.7614 0.7568 14.3836 5.2787 2.6332 -4.9796 2.3464 0.7568 14.3836 5.2787 4.5499 21.3751 2.7536 1.7504 20.9496 -0.6642 -0.6779 -10.2302 15.1668 -2.0546 -463.1048 -600.4537 -46.0473 0.2604 83.4701 7.5462 50.0846 24.3081 5.1452 -197.8470 -104.2281 -75.0691 -1.3702 30.6848 -0.3351 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-CIBELES2-043 LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952337 RMSD=6.876e-09 PG=C01 [X(H10O5)] 0 1.9368658925 -1.1681889807 -0.1492487649 0 1.8521655561 -0.193630128 -0.0245971029 0 2.1005541367 -1.2893460648 -1.0927078776 0 -2.8072893296 -0.4810146629 -0.8792347762 0 -0.5240643447 -2.1874481214 0.5213787814 0 -0.6665609254 -2.9852818567 -0.0026966037 0 1.6561269451 1.5311146712 0.2693798065 0 0.7210407374 1.7476036763 0.0429001669 0 0.363392247 -1.8535183447 0.2511197101 0 1.7276949542 1.6850172309 1.2194864064 0 -2.3551887757 -0.2324318217 -0.0637772379 0 -1.7121148966 -0.9595814355 0.1093200168 0 -0.9256148528 2.070191014 -0.4733632849 0 -1.4585186556 1.2558059355 -0.3152751114 0 -1.328093177 2.7497731582 0.081029092 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:1.9369,-1.1682,-.1492;1.8522,-.1936,-.0246;2.1006,-1.2893,-1.0927;-2.8073,-.481,-.8792;-.5241,-2.1874,.5214;-.6666,-2.9853,-.0027;1.6561,1.5311,.2694;.721,1.7476,.0429;.3634,-1.8535,.2511;1.7277,1.685,1.2195;-2.3552,-.2324,-.0638;-1.7121,-.9596,.1093;-.9256,2.0702,-.4734;-1.4585,1.2558,-.3153;-1.3281,2.7498,.081; 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/ CONF26 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 25 203.4260428997 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) -0.0096855465 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986143 0.000000 0.965188 1.550210 0.000000 4.848927 4.745895 4.978544 0.000000 2.746781 3.149582 3.209437 3.175964 0.000000 3.178228 3.760024 3.423631 3.409163 0.965142 0.000000 2.745961 1.760568 3.163510 5.028923 4.317922 5.085936 0.000000 3.164964 2.247752 3.523596 4.273896 4.154980 4.932314 0.986178 0.000000 1.762325 2.246708 2.267575 3.635201 0.985966 1.551166 3.623153 3.624824 0.000000 3.171431 2.256668 3.785776 5.446321 4.533626 5.388681 0.965148 1.549718 3.914114 0.000000 4.393709 4.207716 4.693550 0.964966 2.741808 3.230074 4.394513 3.659933 3.180843 4.689703 0.000000 3.664074 3.648111 4.011242 1.551023 1.757530 2.282366 4.192164 3.640537 2.264279 4.478690 0.986029 0.000000 4.334276 3.611418 4.563746 3.195948 4.390700 5.083940 2.740011 1.755581 4.193079 3.170828 2.741079 3.183963 0.000000 4.175159 3.625740 4.444007 2.270194 3.664586 4.325705 3.180980 2.262882 3.648021 3.562537 1.755597 2.269919 0.986003 0.000000 5.105234 4.334608 5.426579 3.680777 5.021606 5.773690 3.228959 2.281392 4.907173 3.430398 3.157442 3.729287 0.964972 1.551131 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:1.3251,-1.8678,.3369;.359,-1.8808,.1393;1.3891,-1.9777,1.2937;.1574,2.8181,.7747;2.1645,.6464,-.3837;2.9044,.8863,.1878;-1.3493,-1.8611,-.2858;-1.6662,-.9416,-.123;1.8931,-.2559,-.0931;-1.4241,-1.9886,-1.2396;.013,2.3092,-.0324;.8064,1.7305,-.1206;-2.1748,.6885,.2848;-1.4025,1.2883,.1581;-2.8444,1.0004,-.3361; 2.0357260 2.0321888 1.0629233 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= 4.32D-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 -382.399188101640 -382.408785441690 -0.009597340051 -382.408829533929 -0.000044092239 -382.408838607976 -0.000009074047 -382.408843748149 -0.000005140173 -382.408843783293 -0.000000035144 -382.408843783387 -0.000000000094 -382.408843783389 -0.000000000002 -382.408843783 8 3.810398347232e+02 -1.311529455963e+03 3.446571266934e+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. PT242.100S Sat Apr 22 18:40:41 2023 -19.12266 -19.12261 -19.12250 -19.12245 -19.12238 -1.02221 -1.01293 -1.01292 -0.99754 -0.99737 -0.53366 -0.53100 -0.52948 -0.52806 -0.52689 -0.42453 -0.42376 -0.39760 -0.39117 -0.37876 -0.32653 -0.32544 -0.32261 -0.32153 -0.31842 0.01024 0.04883 0.05054 0.08373 0.08875 0.10945 0.12590 0.13009 0.13555 0.14379 0.15471 0.16402 0.17058 0.18067 0.18768 0.19105 0.20809 0.22951 0.23274 0.23877 0.24080 0.26204 0.26434 0.28601 0.28911 0.29865 0.31602 0.34941 0.37310 0.39792 0.46421 0.48101 0.48682 0.50306 0.50580 0.52937 0.54978 0.56501 0.57115 0.58298 0.59238 0.61731 0.62870 0.64899 0.66171 0.68596 0.70101 0.70912 0.74240 0.77006 0.79934 0.80571 0.82288 0.82664 0.83869 0.84449 0.85178 0.86500 0.87766 0.89592 0.91014 0.92103 0.93666 0.94804 0.96591 0.99371 1.01504 1.02742 1.03510 1.03760 1.05964 1.06408 1.07698 1.08209 1.09744 1.11841 1.12545 1.13959 1.15222 1.16252 1.19298 1.21693 1.23193 1.24737 1.26445 1.27255 1.28745 1.29317 1.33109 1.33998 1.37996 1.39827 1.47170 1.49032 1.51563 1.53263 1.55353 1.56131 1.56948 1.58422 1.60478 1.62571 1.65488 1.65640 1.76191 1.79599 1.84099 1.84969 1.91426 1.93598 2.19014 2.20555 2.23136 2.23431 2.24204 2.65742 2.67868 2.70690 2.74001 2.74988 2.77363 2.80844 2.82712 2.83154 2.86698 3.06028 3.09810 3.10512 3.12268 3.14675 3.15769 3.18314 3.20117 3.23863 3.27907 3.28386 3.31072 3.32488 3.36070 3.37670 3.40541 3.41633 3.44438 3.45868 3.46163 3.49000 3.50108 3.55937 3.57050 3.60922 3.77795 3.79403 3.80839 3.81761 3.85848 3.99617 4.00646 4.02591 4.02751 4.03365 4.10980 4.14768 4.17125 4.19770 4.25237 4.28645 4.30055 4.32791 4.33553 4.35100 4.62389 4.62916 4.64601 4.65796 4.66257 4.81328 4.82799 4.84886 4.85720 4.86777 5.04015 5.04995 5.07182 5.07490 5.09427 5.13095 5.13654 5.13973 5.14583 5.16790 5.26322 5.26909 5.27769 5.28574 5.29312 5.35139 5.36590 5.36881 5.41740 5.41902 5.42618 5.44231 5.44800 5.45652 5.45956 5.57479 5.57788 5.57868 5.58205 5.58689 5.64319 5.67172 5.68509 5.69514 5.70079 5.77410 5.78593 5.79363 5.90544 5.91202 6.90864 6.91634 6.97398 6.97792 6.98650 6.99930 7.01074 7.04299 7.04672 7.09853 14.38231 14.38572 14.38847 14.38945 14.39207 14.39654 14.39973 14.40283 14.40891 14.41300 14.42376 14.43150 14.44111 14.45067 14.45384 14.65845 14.66039 14.66197 14.66878 14.67161 15.05862 15.06207 15.06318 15.06382 15.06602 50.00310 50.00451 50.00732 50.00905 50.01348 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 -0.799906 0.504065 0.296600 0.296070 -0.797639 0.296108 -0.802924 0.506695 0.502317 0.296422 -0.794053 0.498741 -0.800547 0.499153 0.298897 -0.00000 0.4509 1.7564 1.6476 2.4501 -29.2495 -36.5468 -29.5616 0.7100 13.7611 5.0329 2.5364 -4.7608 2.2244 0.7100 13.7611 5.0329 4.4091 20.5166 2.6308 1.6474 20.1958 -0.5637 -0.6276 -9.9032 14.5025 -1.9178 -462.2594 -595.1356 -45.3515 0.0677 80.4059 7.1832 48.7725 23.3821 4.9169 -196.2199 -103.1418 -74.6289 -1.8292 29.7702 -0.2649 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-CIBELES2-043 LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088438 RMSD=7.423e-09 Dipole=-0.6383128,-0.2872089,-0.662746 Quadrupole=-3.8602998,3.4267873,0.4335125,-0.3257419,2.546646,10.4093913 PG=C01 [X(H10O5)] 0 1.9368658925 -1.1681889807 -0.1492487649 0 1.8521655561 -0.193630128 -0.0245971029 0 2.1005541367 -1.2893460648 -1.0927078776 0 -2.8072893296 -0.4810146629 -0.8792347762 0 -0.5240643447 -2.1874481214 0.5213787814 0 -0.6665609254 -2.9852818567 -0.0026966037 0 1.6561269451 1.5311146712 0.2693798065 0 0.7210407374 1.7476036763 0.0429001669 0 0.363392247 -1.8535183447 0.2511197101 0 1.7276949542 1.6850172309 1.2194864064 0 -2.3551887757 -0.2324318217 -0.0637772379 0 -1.7121148966 -0.9595814355 0.1093200168 0 -0.9256148528 2.070191014 -0.4733632849 0 -1.4585186556 1.2558059355 -0.3152751114 0 -1.328093177 2.7497731582 0.081029092