Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF81 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9358,2.3474,-.5253;-.2491,2.3631,-1.1999;-.4427,2.1804,.3116;2.2417,-.0603,-.5276;-.5485,-2.3928,-1.1084;-.6274,-2.8282,-.2537;.4887,1.5927,1.6767;1.2059,1.2598,1.096;-1.0736,-1.574,-1.0082;-.0611,.8097,1.8728;2.3782,.8435,-.1615;3.2726,.834,.1928;2.0518,-1.6227,-1.2305;2.2216,-1.4894,-2.1679;1.1071,-1.8959,-1.1866;-1.2887,-.5712,2.0316;-1.6232,-.471,1.1185;-1.9742,-.1778,2.58;-2.001,-.1139,-.6164;-1.643,.8068,-.6661;-2.9402,-.05,-.8151; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071484/Gau-13763.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071484/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF8 #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 7H2O-solo/ CONF81 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 4 5 5 5 7 7 8 9 10 11 13 13 16 16 17 19 19 2 3 20 7 11 13 6 9 15 8 10 11 19 16 12 14 15 17 18 19 20 21 0.9628 0.9856 1.701 1.754 0.9846 1.7237 0.9625 0.9778 1.7304 0.981 0.9766 1.7689 1.7736 1.8546 0.9621 0.962 0.9844 0.9776 0.9621 1.8111 0.9891 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 3 3 8 4 4 8 4 4 14 10 10 17 9 9 9 17 17 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 20 20 9 15 15 8 10 10 8 12 12 14 15 15 17 18 18 17 20 21 20 21 21 103.9365 104.6722 97.1744 104.1054 104.3861 106.1354 92.3633 97.2351 104.9715 112.8587 104.8775 110.8868 104.615 109.8191 104.5483 94.0267 102.4708 104.281 86.5749 124.4733 121.2949 98.9853 114.4944 106.3251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 11 7 5 7 5 16 1 1 11 7 5 7 5 16 1 3 4 8 9 10 15 17 20 3 4 8 9 10 15 17 20 7 13 11 19 16 13 19 19 7 13 11 19 16 13 19 19 5 16 1 4 4 1 3 4 5 16 1 4 4 1 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.5923 170.7293 178.7088 180.0195 180.5722 171.5206 176.3513 177.7399 179.2018 176.4675 186.8075 189.8048 179.8832 175.5558 172.355 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 20 20 2 2 2 3 3 3 6 6 9 9 6 6 6 15 15 15 3 3 10 10 3 3 8 8 8 8 12 12 10 10 10 18 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 7 7 7 7 19 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 19 19 8 10 8 10 9 17 21 9 17 21 4 14 4 14 17 20 21 17 20 21 4 12 4 12 17 18 17 18 14 15 14 15 9 20 21 9 20 21 -18.3843 -123.4064 86.9974 -18.0247 33.5536 121.9395 -120.4166 -72.2123 16.1736 133.8175 -88.2301 159.8516 21.4483 -90.4701 22.5112 119.3875 -92.8346 -85.7146 11.1617 158.9396 -88.1577 152.0379 8.2682 -111.5361 19.3032 -85.547 -73.4879 -178.3381 140.1633 28.5953 -98.3939 150.0381 104.2743 -20.0535 -132.0241 -153.2842 82.388 -29.5826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 379.5285099079 21 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= 238 RedAO= T EigKep= 2.89D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 53 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00123 0.00197 0.00222 0.00352 0.00473 0.00631 0.00660 0.00914 0.00998 0.01259 0.01371 0.01405 0.01496 0.01723 0.01787 0.02233 0.02552 0.03212 0.03701 0.04064 0.04290 0.04415 0.04966 0.05073 0.05127 0.05699 0.05839 0.06301 0.06527 0.06664 0.06867 0.07209 0.07483 0.07704 0.07748 0.08471 0.08927 0.09580 0.10567 0.10948 0.12936 0.42236 0.45141 0.48544 0.48893 0.49893 0.50821 0.51262 0.52141 0.55033 0.55132 0.55217 0.55895 0.56455 0.57631 0.66799 -7.04322585e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.82429 1.86756 3.31960 3.33066 1.86203 3.34090 1.82446 1.85559 3.35291 1.85524 1.85182 3.40796 3.36134 3.47236 1.82361 1.82429 1.86166 1.85220 1.82367 3.42842 1.86570 1.82313 1.83465 1.90673 1.69554 1.82735 1.88911 1.78465 1.80342 1.73980 1.83495 1.73597 1.83567 1.92034 1.86706 1.85697 1.83057 1.68299 1.93332 1.83791 1.49518 1.89162 2.16839 1.80129 2.18997 1.86744 3.05668 3.10866 3.03955 3.02289 3.10524 3.14907 2.94583 2.96858 3.24400 3.07177 3.12595 3.14490 3.29510 3.12398 2.97789 3.01116 -0.21130 -2.08951 1.72763 -0.15057 0.58993 2.11106 -1.83778 -1.28060 0.24054 2.57488 -0.47139 -2.44647 1.45061 -0.52448 0.20450 1.98955 -2.08469 -1.73844 0.04661 2.25556 -0.53870 -2.45538 1.26111 -0.65556 0.05663 -1.82958 -1.77949 2.61749 0.96015 -0.97818 2.94360 1.00527 1.66433 -0.21266 -2.35126 -2.66101 1.74518 -0.39341 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00014 0.00000 -0.00012 -0.00000 0.00000 0.00022 0.00003 -0.00000 -0.00025 0.00005 0.00023 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00027 -0.00001 -0.00001 0.00004 -0.00014 0.00020 -0.00001 -0.00004 -0.00012 -0.00019 -0.00015 -0.00006 0.00003 0.00000 0.00016 0.00018 0.00010 -0.00005 -0.00025 0.00016 -0.00005 -0.00035 -0.00012 0.00032 0.00003 -0.00001 0.00004 -0.00003 -0.00006 0.00031 0.00030 0.00002 -0.00009 0.00013 -0.00001 0.00013 -0.00011 0.00016 -0.00007 -0.00036 -0.00001 0.00022 -0.00010 0.00012 0.00027 0.00003 0.00018 0.00021 -0.00017 -0.00019 0.00012 -0.00026 -0.00028 -0.00008 -0.00028 -0.00017 -0.00036 0.00016 0.00011 0.00033 0.00018 0.00013 0.00035 0.00001 -0.00006 -0.00019 -0.00025 -0.00015 -0.00007 0.00005 0.00013 -0.00013 -0.00017 0.00005 0.00000 0.00017 0.00034 0.00029 0.00026 0.00042 0.00037 -0.00000 -0.00002 -0.00009 0.00009 0.00001 0.00000 -0.00001 -0.00000 0.00004 0.00001 -0.00002 -0.00023 -0.00005 0.00035 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00006 0.00001 0.00000 0.00000 -0.00013 0.00020 0.00007 -0.00001 0.00011 -0.00013 -0.00018 -0.00002 0.00007 -0.00003 0.00014 -0.00019 -0.00008 -0.00003 -0.00003 -0.00009 -0.00005 -0.00000 -0.00024 0.00016 -0.00010 0.00013 -0.00002 -0.00004 -0.00004 0.00025 -0.00002 0.00000 0.00010 0.00023 0.00008 -0.00014 0.00023 0.00007 0.00018 0.00004 -0.00004 -0.00000 -0.00022 -0.00006 0.00005 -0.00012 -0.00002 -0.00001 -0.00007 -0.00007 -0.00006 -0.00013 -0.00013 -0.00011 0.00012 0.00001 0.00024 0.00008 -0.00003 -0.00013 0.00005 -0.00006 -0.00015 0.00032 0.00028 0.00012 0.00007 -0.00001 0.00008 0.00020 0.00030 -0.00007 0.00006 0.00008 0.00021 -0.00010 0.00015 0.00014 -0.00016 0.00009 0.00008 -0.00001 -0.00000 -0.00011 -0.00005 0.00001 -0.00011 -0.00001 -0.00000 0.00026 0.00003 -0.00002 -0.00048 -0.00000 0.00058 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00033 -0.00001 -0.00001 0.00004 -0.00027 0.00040 0.00006 -0.00005 -0.00002 -0.00032 -0.00033 -0.00008 0.00009 -0.00002 0.00030 -0.00001 0.00002 -0.00007 -0.00028 0.00007 -0.00010 -0.00035 -0.00035 0.00048 -0.00007 0.00012 0.00003 -0.00007 -0.00011 0.00057 0.00028 0.00002 0.00001 0.00037 0.00007 -0.00000 0.00012 0.00023 0.00011 -0.00032 -0.00004 0.00022 -0.00032 0.00006 0.00032 -0.00009 0.00017 0.00021 -0.00024 -0.00026 0.00006 -0.00039 -0.00041 -0.00020 -0.00016 -0.00016 -0.00012 0.00024 0.00008 0.00021 0.00023 0.00007 0.00020 0.00034 0.00022 -0.00007 -0.00018 -0.00016 0.00002 0.00025 0.00043 -0.00020 -0.00011 0.00012 0.00021 0.00008 0.00048 0.00043 0.00010 0.00050 0.00045 1.82428 1.86756 3.31949 3.33061 1.86204 3.34078 1.82445 1.85559 3.35317 1.85528 1.85179 3.40748 3.36134 3.47295 1.82362 1.82429 1.86165 1.85218 1.82368 3.42875 1.86570 1.82313 1.83469 1.90646 1.69595 1.82741 1.88906 1.78464 1.80310 1.73947 1.83488 1.73606 1.83565 1.92063 1.86705 1.85699 1.83050 1.68271 1.93339 1.83781 1.49483 1.89127 2.16887 1.80122 2.19008 1.86746 3.05661 3.10856 3.04011 3.02317 3.10526 3.14908 2.94620 2.96865 3.24400 3.07188 3.12619 3.14501 3.29478 3.12394 2.97811 3.01084 -0.21124 -2.08919 1.72754 -0.15041 0.59013 2.11082 -1.83805 -1.28054 0.24015 2.57447 -0.47159 -2.44663 1.45045 -0.52459 0.20475 1.98963 -2.08448 -1.73821 0.04668 2.25575 -0.53837 -2.45515 1.26104 -0.65575 0.05646 -1.82957 -1.77924 2.61792 0.95995 -0.97829 2.94372 1.00548 1.66441 -0.21218 -2.35083 -2.66091 1.74569 -0.39296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.000953 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.400656e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 4 5 5 5 7 7 8 9 10 11 13 13 16 16 17 19 19 2 3 20 7 11 13 6 9 15 8 10 11 19 16 12 14 15 17 18 19 20 21 0.9654 0.9883 1.7567 1.7625 0.9853 1.7679 0.9655 0.9819 1.7743 0.9818 0.9799 1.8034 1.7787 1.8375 0.965 0.9654 0.9851 0.9801 0.965 1.8142 0.9873 0.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 3 3 8 4 4 8 4 4 14 10 10 17 9 9 9 17 17 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 20 20 9 15 15 8 10 10 8 12 12 14 15 15 17 18 18 17 20 21 20 21 21 105.1175 109.2474 97.1474 104.6997 108.238 102.253 103.3284 99.683 105.1352 99.4636 105.1763 110.0271 106.9746 106.3968 104.884 96.4282 110.7709 105.3047 85.6677 108.3821 124.2398 103.2061 125.4758 106.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 11 7 5 7 5 16 1 1 11 7 5 7 5 16 3 4 8 9 10 15 17 20 3 4 8 9 10 15 17 7 13 11 19 16 13 19 19 7 13 11 19 16 13 19 5 16 1 4 4 1 3 4 5 16 1 4 4 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.1347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1133 174.1532 173.1986 177.9173 180.4282 168.7836 170.087 185.8674 175.9992 179.1039 180.1894 188.7955 178.9911 170.6203 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 20 20 2 2 2 3 3 3 6 6 9 9 6 6 6 15 15 15 3 3 10 10 3 3 8 8 8 8 12 12 10 10 10 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 7 7 7 7 19 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 19 8 10 8 10 9 17 21 9 17 21 4 14 4 14 17 20 21 17 20 21 4 12 4 12 17 18 17 18 14 15 14 15 9 20 21 9 20 -12.1066 -119.7199 98.9862 -8.6272 33.8002 120.955 -105.2973 -73.3728 13.782 147.5297 -27.0087 -140.1726 83.1137 -30.0502 11.7171 113.9929 -119.4439 -99.6052 2.6706 129.2338 -30.8653 -140.6827 72.2563 -37.5611 3.2445 -104.8274 -101.9571 149.971 55.0124 -56.0457 168.6556 57.5975 95.3593 -12.1845 -134.7172 -152.4644 99.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0168542198 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9358,2.3474,-.5253;-.2491,2.3631,-1.1999;-.4427,2.1804,.3116;2.2417,-.0603,-.5276;-.5486,-2.3928,-1.1084;-.6274,-2.8282,-.2537;.4887,1.5927,1.6768;1.2059,1.2598,1.096;-1.0736,-1.574,-1.0082;-.0611,.8097,1.8728;2.3782,.8435,-.1616;3.2726,.834,.1928;2.0518,-1.6227,-1.2305;2.2216,-1.4894,-2.1679;1.1071,-1.8959,-1.1866;-1.2887,-.5712,2.0315;-1.6232,-.471,1.1185;-1.9742,-.1778,2.58;-2.001,-.1139,-.6164;-1.643,.8068,-.6661;-2.9402,-.05,-.8151; 0.000000 0.962795 0.000000 0.985620 1.534772 0.000000 3.986726 3.539607 3.596070 0.000000 4.791646 4.766203 4.789861 3.682861 0.000000 5.191850 5.290304 5.043800 3.995972 0.962461 0.000000 2.729075 3.068019 1.754021 3.265678 4.971690 4.951404 0.000000 2.898038 2.933486 2.044738 2.334895 4.612965 4.679121 0.981045 0.000000 3.953470 4.027095 4.029423 3.676093 0.977831 1.530098 4.436010 4.201745 0.000000 2.980006 3.448122 2.112289 3.438283 4.402509 4.251730 0.976582 1.552795 3.874024 0.000000 3.657449 3.207776 3.157393 0.984630 4.464993 4.745859 2.740589 1.768914 4.298402 3.176442 0.000000 4.529536 4.084064 3.953547 1.543203 5.167834 5.368474 3.244597 2.295226 5.111780 3.733087 0.962056 0.000000 5.018491 4.602339 4.802615 1.723695 2.714771 3.096075 4.608065 3.799611 3.133719 4.473448 2.707623 3.090528 0.000000 5.233394 4.677881 5.168611 2.175616 3.100378 3.684220 5.223377 4.386678 3.494335 5.179204 3.080967 3.475033 0.961977 0.000000 4.755641 4.469647 4.611191 2.256282 1.730395 2.179029 4.555374 3.895946 2.211533 4.247964 3.189112 3.747557 0.984409 1.539551 0.000000 3.896177 4.486973 3.353421 4.390200 3.704787 3.279211 2.822706 3.232780 3.208102 1.854557 4.500786 5.114722 4.785969 5.549819 4.225051 0.000000 3.334305 3.910856 3.012400 4.220890 3.131713 2.903587 3.005120 3.316639 2.457971 2.156307 4.402007 5.150576 4.511124 5.159473 3.846885 0.977579 0.000000 4.134924 4.870276 3.612784 5.238802 4.532504 4.107087 3.164899 3.792374 3.954228 2.266171 5.244300 5.852430 5.728597 6.470545 5.160806 0.962070 1.531418 0.000000 2.683452 3.089518 2.924636 4.243954 2.746836 3.063547 3.790734 3.886337 1.773553 3.288254 4.505630 5.418814 4.367933 4.704157 3.627750 2.779930 1.811055 3.197150 0.000000 1.700953 2.156344 2.069648 3.982737 3.410485 3.796676 3.263561 3.380332 2.471813 2.991439 4.052905 4.990119 4.457923 4.739522 3.890828 3.049904 2.194972 3.408294 0.989149 0.000000 3.138315 3.634974 3.532965 5.189840 3.360718 3.658129 4.545919 4.749541 2.417396 4.031578 5.432350 6.355727 5.250301 5.526756 4.463762 3.332062 2.377051 3.532210 0.962097 1.561744 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8808,.5922,-1.6621;-1.1887,1.0862,-2.1137;-1.8815,.9648,-.7496;1.5488,1.6937,.0464;1.8375,-1.976,-.0688;1.689,-2.2179,.8509;-1.5964,1.4862,.9007;-.6938,1.8057,.6868;.9374,-1.898,-.443;-1.4648,.5997,1.2887;.8389,2.3751,.0117;1.1829,3.1164,.5194;2.8347,.546,.0546;3.2787,.6728,-.7893;2.4681,-.3664,.0065;-1.2903,-1.1872,1.7533;-1.1193,-1.4801,.8365;-2.2012,-1.4484,1.9199;-.7623,-1.7318,-.9211;-1.1643,-.9026,-1.2806;-1.2416,-2.4618,-1.3249; 1.1378472 0.9992111 0.7474753 -19.12853 -19.12532 -19.12430 -19.12302 -19.12208 -19.11952 -19.11034 -1.02972 -1.02143 -1.01626 -1.01272 -1.00515 -1.00170 -0.99092 -0.54245 -0.53608 -0.53095 -0.52929 -0.52839 -0.52778 -0.52402 -0.43684 -0.42292 -0.41599 -0.40518 -0.39334 -0.38587 -0.37305 -0.32954 -0.32586 -0.32525 -0.32377 -0.32218 -0.31908 -0.31234 0.00558 0.04372 0.04814 0.06003 0.08386 0.08642 0.10634 0.11068 0.11867 0.13136 0.13904 0.14054 0.15556 0.15691 0.16498 0.17172 0.17698 0.18652 0.19011 0.19925 0.20846 0.21528 0.22208 0.22816 0.23838 0.24791 0.26042 0.26821 0.27192 0.27457 0.28027 0.28428 0.29349 0.30563 0.30933 0.33885 0.34538 0.36333 0.41341 0.42488 0.44309 0.45523 0.50093 0.51713 0.52149 0.53421 0.53835 0.55953 0.56827 0.57815 0.60255 0.61743 0.63137 0.63940 0.64427 0.66656 0.92668 0.93835 0.94962 0.96136 0.96532 0.97428 0.99220 1.00821 1.01463 1.02041 1.04389 1.05423 1.06064 1.07313 1.07755 1.08480 1.09201 1.10305 1.11305 1.12121 1.13340 1.21429 1.23669 1.25612 1.26595 1.27834 1.29241 1.30703 1.31708 1.32574 1.33169 1.35474 1.38530 1.39736 1.40134 1.41290 1.42297 1.43941 1.46479 1.48220 1.50867 1.53744 1.57167 1.58531 1.60232 1.62180 1.63155 1.64883 1.67354 1.70373 1.71722 1.73210 1.75829 1.79264 1.80935 1.83208 2.02292 2.02382 2.03548 2.04152 2.05666 2.06803 2.25141 2.27436 2.29796 2.32024 2.36925 2.38123 2.39966 2.44812 2.55543 2.57754 2.60103 2.61676 2.64788 2.65771 2.70464 2.72576 2.73432 2.75270 2.75979 2.77687 2.79523 2.82257 3.07289 3.08027 3.09020 3.09422 3.10034 3.10781 3.11405 3.12490 3.14408 3.14897 3.15471 3.17414 3.18331 3.22781 3.29528 3.30423 3.31378 3.33009 3.34102 3.34970 3.36084 3.67127 3.69178 3.70736 3.71743 3.73705 3.74909 3.77424 3.89158 3.91123 3.91260 3.91982 3.92798 3.93937 3.96115 4.98374 4.99139 5.00839 5.01333 5.02713 5.03265 5.05569 5.35858 5.39950 5.40469 5.41108 5.44357 5.46406 5.46719 5.64156 5.66801 5.66833 5.67689 5.68349 5.70983 5.74493 49.87350 49.88883 49.89834 49.90109 49.92902 49.93244 49.96522 1-A. 0.5730 -2.8692 -1.8316 3.4519 -52.3437 -41.3460 -48.1971 16.9005 -3.7077 -1.3929 -5.0481 5.9496 -0.9015 16.9005 -3.7077 -1.3929 1.8355 -2.7206 -15.0072 -1.8696 -16.1667 1.3969 9.4044 -4.9675 2.9810 -2.8451 -921.1012 -635.0835 -364.5170 109.1133 -115.0884 117.8857 32.5916 -15.1571 -2.7964 -267.5731 -200.3170 -166.0489 -39.3468 50.4788 26.2874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7744,1.9507,-1.0654;-.1462,1.7537,-1.7715;-.2494,1.8933,-.23;2.4861,-.0701,-.3173;-.3692,-2.2989,-.8461;-.1556,-2.5905,.0492;.5281,1.6339,1.3303;1.3658,1.1802,1.0931;-1.0819,-1.6337,-.7281;-.0518,.9296,1.6883;2.8578,.374,.4799;3.1133,-.3434,1.0727;1.7328,-.7621,-1.7592;1.327,-.032,-2.2432;.9759,-1.3077,-1.443;-1.249,-.3954,2.121;-1.734,-.3875,1.2693;-1.883,-.0827,2.778;-2.219,-.2893,-.4762;-1.7885,.5444,-.7834;-3.1257,-.2763,-.8055; 0.000000 0.965374 0.000000 0.988268 1.551211 0.000000 3.908151 3.517099 3.368276 0.000000 4.274485 4.162867 4.238869 3.660547 0.000000 4.716723 4.710288 4.493422 3.669487 0.965464 0.000000 2.745183 3.176522 1.762509 3.074383 4.583450 4.466949 0.000000 3.135767 3.289560 2.206372 2.192615 4.344494 4.197919 0.981753 0.000000 3.613373 3.665872 3.657974 3.917098 0.981936 1.541896 4.184004 4.150415 0.000000 3.024492 3.557853 2.155857 3.385638 4.116690 3.884423 0.979939 1.557723 3.670279 0.000000 4.250507 3.999612 3.530905 0.985346 4.395003 4.249048 2.781799 1.803414 4.583795 3.199205 0.000000 4.994779 4.807439 4.243513 1.549197 4.430902 4.096636 3.264859 2.318523 4.744110 3.466587 0.965013 0.000000 3.758586 3.140144 3.649523 1.767926 2.759315 3.190502 4.091163 3.470370 3.121715 4.234682 2.751396 3.178143 0.000000 3.120036 2.362635 3.200806 2.248119 3.157182 3.741524 4.022924 3.549988 3.265531 4.275876 3.150175 3.779235 0.965371 0.000000 3.718003 3.277124 3.635819 2.253747 1.774283 2.269895 4.067508 3.574018 2.202676 3.983339 3.172864 3.438959 0.985146 1.546293 0.000000 3.985292 4.581075 3.429964 4.472348 3.633261 3.210317 2.810892 3.221227 3.111052 1.837496 4.489040 4.486796 4.907333 5.080806 4.299368 0.000000 3.440750 4.043759 3.107071 4.519605 3.160794 2.972026 3.034219 3.478128 2.442921 2.177233 4.721008 4.851454 4.618542 4.672689 3.942947 0.980140 0.000000 4.487225 5.204451 3.952355 5.354360 4.509610 4.088880 3.294729 3.871426 3.916645 2.359113 5.288183 5.285677 5.841382 5.959807 5.243133 0.965042 1.546388 0.000000 2.729831 3.185617 2.950204 4.712845 2.756223 3.135082 3.808989 4.180066 1.778747 3.296638 5.208485 5.552916 4.181689 3.970276 3.489902 2.774414 1.814240 3.277993 0.000000 1.756655 2.266239 2.120027 4.343535 3.178371 3.631298 3.319781 3.724891 2.290476 3.045284 4.817980 5.315999 3.880535 3.488527 3.392213 3.099899 2.254908 3.617364 0.987287 0.000000 3.249066 3.732524 3.648530 5.636761 3.419143 3.860958 4.643353 5.089206 2.454754 4.137956 6.154526 6.515899 4.975034 4.685512 4.277118 3.478557 2.500769 3.797791 0.964760 1.569186 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4811,.6807,-2.1868;.2362,.092,-2.4529;-.1062,1.2297,-1.4556;2.4408,-.1312,.2784;-.4587,-2.278,.8982;-.4184,-1.8772,1.7756;.3824,2.1325,-.0228;1.2086,1.6824,.2575;-1.1255,-1.7461,.4117;-.3026,1.8254,.607;2.7115,.7531,.6183;2.8083,.6385,1.5716;1.8805,-1.6532,-.4253;1.6191,-1.4637,-1.3351;1.0409,-1.8809,.037;-1.6566,1.0795,1.6003;-1.9936,.4851,.8975;-2.3624,1.7199,1.7523;-2.1772,-.646,-.509;-1.637,-.2172,-1.2153;-3.0139,-.9062,-.9127; 1.1699842 0.9879426 0.8265019 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 2.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 2.25449994e-01 -1.12883291e+00 -7.20588698e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.002030959 0.001306236 -0.000231465 0.001727087 0.000949090 -0.002770156 0.000979498 -0.000077862 0.001619486 -0.000095105 -0.001670648 -0.000870987 0.001093411 -0.001041890 -0.002070186 -0.000321737 -0.002381905 0.002656763 -0.000080568 0.001915877 0.001432452 0.001743997 -0.000249808 -0.001117323 -0.001946213 0.002872516 0.000494509 -0.001367139 -0.001849850 0.001069030 -0.001214536 0.002519692 0.000312294 0.002752539 0.000334535 0.001178907 0.001448136 -0.000137707 0.001906888 0.001419000 0.000067689 -0.003373613 -0.001970095 -0.000927300 0.000027183 0.002792678 -0.001097383 0.001065028 -0.000906260 -0.000099300 -0.003542748 -0.002206115 0.000752244 0.002773157 0.001213137 -0.001737616 0.000405538 -0.000150636 0.000760498 -0.000094759 -0.002880121 -0.000207108 -0.000869997 0.003542748 0.001616809 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359108016374 -535.359108377293 -0.000000360920 -535.359108373155 0.000000004138 -535.359108384324 -0.000000011169 -535.359108384381 -0.000000000057 -535.359108384380 0.000000000000 -535.359108384 6 5.335045650415e+02 -2.031436730832e+03 5.795800692907e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT12688.700S Mon Apr 24 19:18:37 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.700209 0.307036 0.388934 0.448642 -0.718398 0.306740 -0.815167 0.420085 0.423833 0.408214 -0.783934 0.327176 -0.763323 0.316273 0.443224 -0.727252 0.413722 0.314239 -0.791253 0.444142 0.337274 -0.00000 -19.13134 -19.12483 -19.12429 -19.12347 -19.12335 -19.12159 -19.11107 -1.02795 -1.01869 -1.01472 -1.01091 -1.00484 -1.00165 -0.99043 -0.54761 -0.53367 -0.53178 -0.53071 -0.52896 -0.52701 -0.52020 -0.43326 -0.41813 -0.41478 -0.40351 -0.38948 -0.38793 -0.37684 -0.33136 -0.32616 -0.32481 -0.32312 -0.32245 -0.31808 -0.31315 0.00195 0.04120 0.04940 0.05733 0.07659 0.09256 0.11154 0.11278 0.11614 0.12913 0.14589 0.14895 0.15118 0.15530 0.16167 0.17175 0.17735 0.18491 0.18689 0.20447 0.20826 0.21960 0.23021 0.23355 0.24059 0.24892 0.25019 0.25469 0.26754 0.27463 0.27581 0.28338 0.29271 0.29462 0.29977 0.31424 0.35817 0.36957 0.41002 0.43022 0.44701 0.47652 0.50606 0.52043 0.52526 0.53463 0.54219 0.55791 0.57005 0.59124 0.59991 0.61148 0.62989 0.63907 0.65014 0.66380 0.92565 0.93488 0.95242 0.96212 0.97296 0.98407 0.99290 1.00528 1.01782 1.02826 1.03518 1.05022 1.05717 1.05790 1.07544 1.08655 1.09333 1.09653 1.10342 1.10774 1.12839 1.22600 1.23562 1.24305 1.26533 1.27982 1.28293 1.29963 1.32256 1.33678 1.33924 1.35204 1.35935 1.40001 1.41692 1.41963 1.42983 1.44634 1.47239 1.47350 1.49637 1.52996 1.58722 1.60042 1.61070 1.62339 1.62978 1.67275 1.69053 1.70268 1.72008 1.74198 1.76200 1.79949 1.80163 1.81764 2.01667 2.02871 2.03411 2.03763 2.05096 2.07293 2.22057 2.26173 2.29851 2.32274 2.34842 2.39667 2.40466 2.44790 2.54199 2.57288 2.58684 2.60359 2.61746 2.65959 2.69849 2.71961 2.72779 2.74035 2.76569 2.78262 2.80908 2.82639 3.06326 3.07377 3.07992 3.08947 3.09814 3.10635 3.11935 3.12667 3.14047 3.14348 3.14752 3.17279 3.17678 3.20316 3.28656 3.30506 3.31450 3.32173 3.33238 3.33358 3.35746 3.69015 3.69041 3.70439 3.71030 3.72572 3.74019 3.74951 3.87897 3.89998 3.91012 3.91408 3.92683 3.92870 3.94499 4.98667 5.00595 5.00898 5.01541 5.01661 5.03368 5.04411 5.35154 5.38124 5.39123 5.40170 5.42229 5.46091 5.46750 5.63040 5.65230 5.65784 5.67130 5.67933 5.70026 5.74581 49.87192 49.88352 49.89844 49.90104 49.92291 49.93793 49.95834 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.695088 0.306489 0.390357 0.418906 -0.711686 0.307102 -0.817687 0.422791 0.408575 0.403791 -0.749173 0.316035 -0.709697 0.298475 0.418978 -0.734576 0.403003 0.324862 -0.772090 0.419755 0.350880 -0.00000 -1.91438704e+00 -7.78164843e-01 1.98038937e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8659 -1.9779 0.5034 5.2766 -42.6921 -66.0749 -41.5838 -2.0110 1.1782 8.3538 7.4248 -15.9580 8.5331 -2.0110 1.1782 8.3538 -85.1237 10.9113 11.2126 -25.5415 4.2598 7.5746 19.4887 -17.0644 5.3909 -10.3782 -788.6848 -834.0380 -428.7130 -2.8207 41.9243 -25.3639 42.8181 -7.1590 33.9047 -255.7948 -150.6699 -168.3441 40.0282 -9.3428 1.1262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3591084 4.988E-9 1.031E-5 5.7574447,-9.9417756,4.1843309,-1.8426806,0.069473,-8.316934 C01 [X(H14O7)] -1.888591 -0.8590743 -0.0696655 0.000011689 0.000002132 0.000020685 -0.000003748 -0.000003276 0.000004461 0.000001732 0.000009676 -0.000014684 -0.000002383 0.000007543 -0.000001563 -0.000010739 0.000010260 0.000017838 -0.000004582 -0.000002422 -0.000005606 0.000015030 -0.000004420 0.000007237 0.000004621 0.000000468 -0.000014523 0.000001740 0.000009369 -0.000001355 0.000011707 0.000009885 -0.000011694 -0.000010735 -0.000009252 0.000015060 0.000004550 -0.000015872 0.000001054 0.000007481 -0.000027565 0.000001412 0.000006709 -0.000003571 0.000001605 -0.000011037 -0.000012985 0.000001580 0.000004448 -0.000001515 0.000010170 -0.000004270 0.000003399 -0.000008247 -0.000012408 0.000010398 -0.000002261 -0.000020617 -0.000003100 -0.000004646 0.000014528 -0.000006038 -0.000017565 -0.000003716 0.000026884 0.000001041 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7744,1.9507,-1.0654;-.1462,1.7537,-1.7715;-.2494,1.8933,-.23;2.4861,-.0701,-.3173;-.3692,-2.2989,-.8461;-.1556,-2.5905,.0492;.5281,1.6339,1.3303;1.3658,1.1802,1.0931;-1.0819,-1.6337,-.7281;-.0518,.9296,1.6883;2.8578,.374,.4799;3.1133,-.3434,1.0727;1.7328,-.7621,-1.7592;1.327,-.032,-2.2432;.9759,-1.3077,-1.443;-1.249,-.3954,2.121;-1.734,-.3875,1.2693;-1.883,-.0827,2.778;-2.219,-.2893,-.4762;-1.7885,.5444,-.7834;-3.1257,-.2763,-.8055; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF81 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7744,1.9507,-1.0654;-.1462,1.7537,-1.7715;-.2494,1.8933,-.23;2.4861,-.0701,-.3173;-.3692,-2.2989,-.8461;-.1556,-2.5905,.0492;.5281,1.6339,1.3303;1.3658,1.1802,1.0931;-1.0819,-1.6337,-.7281;-.0518,.9296,1.6883;2.8578,.374,.4799;3.1133,-.3434,1.0727;1.7328,-.7621,-1.7592;1.327,-.032,-2.2432;.9759,-1.3077,-1.443;-1.249,-.3954,2.121;-1.734,-.3875,1.2693;-1.883,-.0827,2.778;-2.219,-.2893,-.4762;-1.7885,.5444,-.7834;-3.1257,-.2763,-.8055; Optimization 7H2O-solo/ CONF81 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF81/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 4 5 5 5 7 7 8 9 10 11 13 13 16 16 17 19 19 2 3 20 7 11 13 6 9 15 8 10 11 19 16 12 14 15 17 18 19 20 21 0.9654 0.9883 1.7567 1.7625 0.9853 1.7679 0.9655 0.9819 1.7743 0.9818 0.9799 1.8034 1.7787 1.8375 0.965 0.9654 0.9851 0.9801 0.965 1.8142 0.9873 0.9648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 3 3 8 4 4 8 4 4 14 10 10 17 9 9 9 17 17 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 20 20 9 15 15 8 10 10 8 12 12 14 15 15 17 18 18 17 20 21 20 21 21 105.1175 109.2474 97.1474 104.6997 108.238 102.253 103.3284 99.683 105.1352 99.4636 105.1763 110.0271 106.9746 106.3968 104.884 96.4282 110.7709 105.3047 85.6677 108.3821 124.2398 103.2061 125.4758 106.9962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 11 7 5 7 5 16 1 1 11 7 5 7 5 16 1 3 4 8 9 10 15 17 20 3 4 8 9 10 15 17 20 7 13 11 19 16 13 19 19 7 13 11 19 16 13 19 19 5 16 1 4 4 1 3 4 5 16 1 4 4 1 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.1347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1133 174.1532 173.1986 177.9173 180.4282 168.7836 170.087 185.8674 175.9992 179.1039 180.1894 188.7955 178.9911 170.6203 172.5267 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 20 20 2 2 2 3 3 3 6 6 9 9 6 6 6 15 15 15 3 3 10 10 3 3 8 8 8 8 12 12 10 10 10 18 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 7 7 7 7 19 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 19 19 8 10 8 10 9 17 21 9 17 21 4 14 4 14 17 20 21 17 20 21 4 12 4 12 17 18 17 18 14 15 14 15 9 20 21 9 20 21 -12.1066 -119.7199 98.9862 -8.6272 33.8002 120.955 -105.2973 -73.3728 13.782 147.5297 -27.0087 -140.1726 83.1137 -30.0502 11.7171 113.9929 -119.4439 -99.6052 2.6706 129.2338 -30.8653 -140.6827 72.2563 -37.5611 3.2445 -104.8274 -101.9571 149.971 55.0124 -56.0457 168.6556 57.5975 95.3593 -12.1845 -134.7172 -152.4644 99.9917 -22.541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00044 0.00074 0.00099 0.00174 0.00190 0.00284 0.00348 0.00384 0.00432 0.00503 0.00567 0.00612 0.00730 0.00773 0.00912 0.00980 0.01034 0.01162 0.01224 0.01282 0.01359 0.01372 0.01425 0.01525 0.01556 0.01613 0.01716 0.01760 0.01861 0.01902 0.01935 0.01997 0.02196 0.02224 0.04365 0.05099 0.05338 0.06209 0.06314 0.06579 0.06959 0.14741 0.41832 0.42356 0.44006 0.44821 0.45231 0.46048 0.46680 0.47147 0.52627 0.52650 0.52673 0.52689 0.52805 0.53648 Angle between quadratic step and forces= 76.73 degrees. 1 2 3 0.00353135 0.00000786 0.00000000 0.00000641 0.00000176 0.00000176 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.82429 1.86756 3.31960 3.33066 1.86203 3.34090 1.82446 1.85559 3.35291 1.85524 1.85182 3.40796 3.36134 3.47236 1.82361 1.82429 1.86166 1.85220 1.82367 3.42842 1.86570 1.82313 1.83465 1.90673 1.69554 1.82735 1.88911 1.78465 1.80342 1.73980 1.83495 1.73597 1.83567 1.92034 1.86706 1.85697 1.83057 1.68299 1.93332 1.83791 1.49518 1.89162 2.16839 1.80129 2.18997 1.86744 3.05668 3.10866 3.03955 3.02289 3.10524 3.14907 2.94583 2.96858 3.24400 3.07177 3.12595 3.14490 3.29510 3.12398 2.97789 3.01116 -0.21130 -2.08951 1.72763 -0.15057 0.58993 2.11106 -1.83778 -1.28060 0.24054 2.57488 -0.47139 -2.44647 1.45061 -0.52448 0.20450 1.98955 -2.08469 -1.73844 0.04661 2.25556 -0.53870 -2.45538 1.26111 -0.65556 0.05663 -1.82958 -1.77949 2.61749 0.96015 -0.97818 2.94360 1.00527 1.66433 -0.21266 -2.35126 -2.66101 1.74518 -0.39341 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00061 0.00020 0.00001 0.00005 -0.00002 -0.00012 -0.00035 0.00004 -0.00006 -0.00128 0.00082 0.00105 0.00001 0.00002 0.00003 0.00001 0.00001 0.00063 0.00004 -0.00000 -0.00013 -0.00184 0.00099 0.00004 0.00004 0.00121 -0.00162 -0.00070 0.00019 0.00083 -0.00004 0.00245 -0.00095 0.00137 0.00004 0.00036 0.00011 -0.00015 -0.00332 -0.00078 0.00512 -0.00092 -0.00116 -0.00002 -0.00069 0.00044 -0.00054 -0.00077 0.00097 0.00032 0.00054 0.00068 -0.00092 0.00062 -0.00096 0.00061 0.00024 0.00024 0.00080 0.00010 0.00420 0.00459 0.00244 0.00283 0.00047 -0.00323 -0.00557 0.00045 -0.00325 -0.00559 -0.00165 -0.00131 -0.00101 -0.00067 -0.00059 -0.00252 0.00131 -0.00085 -0.00278 0.00105 -0.00409 -0.00531 -0.00535 -0.00657 -0.00145 -0.00139 0.00039 0.00045 0.00615 0.00585 0.00927 0.00897 0.00109 0.00225 0.00444 0.00147 0.00264 0.00482 0.00001 -0.00005 -0.00061 0.00020 0.00001 0.00005 -0.00002 -0.00012 -0.00035 0.00004 -0.00006 -0.00128 0.00082 0.00105 0.00001 0.00002 0.00003 0.00001 0.00001 0.00063 0.00004 -0.00000 -0.00013 -0.00184 0.00099 0.00004 0.00004 0.00121 -0.00162 -0.00070 0.00019 0.00083 -0.00004 0.00245 -0.00095 0.00136 0.00004 0.00036 0.00011 -0.00015 -0.00332 -0.00078 0.00511 -0.00092 -0.00116 -0.00003 -0.00069 0.00043 -0.00054 -0.00077 0.00097 0.00031 0.00054 0.00068 -0.00092 0.00062 -0.00096 0.00060 0.00025 0.00023 0.00079 0.00010 0.00420 0.00459 0.00244 0.00283 0.00047 -0.00323 -0.00557 0.00045 -0.00325 -0.00559 -0.00165 -0.00131 -0.00101 -0.00067 -0.00059 -0.00252 0.00131 -0.00086 -0.00278 0.00105 -0.00409 -0.00531 -0.00535 -0.00657 -0.00145 -0.00139 0.00039 0.00045 0.00615 0.00585 0.00927 0.00897 0.00109 0.00225 0.00444 0.00147 0.00264 0.00482 1.82430 1.86751 3.31899 3.33086 1.86204 3.34094 1.82445 1.85547 3.35256 1.85528 1.85175 3.40668 3.36216 3.47342 1.82361 1.82431 1.86169 1.85221 1.82368 3.42905 1.86574 1.82313 1.83451 1.90489 1.69653 1.82739 1.88915 1.78586 1.80180 1.73909 1.83515 1.73679 1.83563 1.92278 1.86611 1.85834 1.83061 1.68335 1.93343 1.83776 1.49186 1.89084 2.17351 1.80036 2.18881 1.86741 3.05599 3.10910 3.03901 3.02211 3.10622 3.14938 2.94637 2.96926 3.24308 3.07238 3.12499 3.14550 3.29535 3.12422 2.97868 3.01126 -0.20710 -2.08492 1.73008 -0.14774 0.59039 2.10784 -1.84336 -1.28015 0.23730 2.56929 -0.47304 -2.44778 1.44960 -0.52515 0.20391 1.98703 -2.08338 -1.73929 0.04383 2.25661 -0.54279 -2.46069 1.25576 -0.66213 0.05518 -1.83097 -1.77910 2.61794 0.96630 -0.97233 2.95286 1.01424 1.66542 -0.21041 -2.34682 -2.65953 1.74782 -0.38859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.012766 0.003531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.207458e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.0018223341 21 21 21 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) -0.0174287572 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965374 0.000000 0.988268 1.551211 0.000000 3.908151 3.517099 3.368276 0.000000 4.274485 4.162867 4.238869 3.660547 0.000000 4.716723 4.710288 4.493422 3.669487 0.965464 0.000000 2.745183 3.176522 1.762509 3.074383 4.583450 4.466949 0.000000 3.135767 3.289560 2.206372 2.192615 4.344494 4.197919 0.981753 0.000000 3.613373 3.665872 3.657974 3.917098 0.981936 1.541896 4.184004 4.150415 0.000000 3.024492 3.557853 2.155857 3.385638 4.116690 3.884423 0.979939 1.557723 3.670279 0.000000 4.250507 3.999612 3.530905 0.985346 4.395003 4.249048 2.781799 1.803414 4.583795 3.199205 0.000000 4.994779 4.807439 4.243513 1.549197 4.430902 4.096636 3.264859 2.318523 4.744110 3.466587 0.965013 0.000000 3.758586 3.140144 3.649523 1.767926 2.759315 3.190502 4.091163 3.470370 3.121715 4.234682 2.751396 3.178143 0.000000 3.120036 2.362635 3.200806 2.248119 3.157182 3.741524 4.022924 3.549988 3.265531 4.275876 3.150175 3.779235 0.965371 0.000000 3.718003 3.277124 3.635819 2.253747 1.774283 2.269895 4.067508 3.574018 2.202676 3.983339 3.172864 3.438959 0.985146 1.546293 0.000000 3.985292 4.581075 3.429964 4.472348 3.633261 3.210317 2.810892 3.221227 3.111052 1.837496 4.489040 4.486796 4.907333 5.080806 4.299368 0.000000 3.440750 4.043759 3.107071 4.519605 3.160794 2.972026 3.034219 3.478128 2.442921 2.177233 4.721008 4.851454 4.618542 4.672689 3.942947 0.980140 0.000000 4.487225 5.204451 3.952355 5.354360 4.509610 4.088880 3.294729 3.871426 3.916645 2.359113 5.288183 5.285677 5.841382 5.959807 5.243133 0.965042 1.546388 0.000000 2.729831 3.185617 2.950204 4.712845 2.756223 3.135082 3.808989 4.180066 1.778747 3.296638 5.208485 5.552916 4.181689 3.970276 3.489902 2.774414 1.814240 3.277993 0.000000 1.756655 2.266239 2.120027 4.343535 3.178371 3.631298 3.319781 3.724891 2.290476 3.045284 4.817980 5.315999 3.880535 3.488527 3.392213 3.099899 2.254908 3.617364 0.987287 0.000000 3.249066 3.732524 3.648530 5.636761 3.419143 3.860958 4.643353 5.089206 2.454754 4.137956 6.154526 6.515899 4.975034 4.685512 4.277118 3.478557 2.500769 3.797791 0.964760 1.569186 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4811,.6807,-2.1868;.2362,.092,-2.4529;-.1062,1.2297,-1.4556;2.4408,-.1312,.2784;-.4587,-2.278,.8982;-.4184,-1.8772,1.7756;.3824,2.1325,-.0228;1.2086,1.6824,.2575;-1.1255,-1.7461,.4117;-.3026,1.8254,.607;2.7115,.7531,.6183;2.8083,.6385,1.5716;1.8805,-1.6532,-.4253;1.6191,-1.4637,-1.3351;1.0409,-1.8809,.037;-1.6566,1.0795,1.6003;-1.9936,.4851,.8975;-2.3624,1.7199,1.7523;-2.1772,-.646,-.509;-1.637,-.2172,-1.2153;-3.0139,-.9062,-.9127; 1.1699842 0.9879426 0.8265019 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= 238 RedAO= T EigKep= 2.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359108384383 -535.359108384 1 5.335045640662e+02 -2.031436726019e+03 5.795800654530e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.92D+01 1.28D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.03D+00 1.63D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.03D-02 1.55D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.10D-05 5.78D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.23D-08 1.86D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.66D-11 6.12D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.22D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.658 1.188 73.734 -0.930 1.594 76.255 71.199 0.595 67.681 -0.294 1.788 71.858 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1893.100S Mon Apr 24 19:22:40 2023 -19.13134 -19.12483 -19.12429 -19.12347 -19.12335 -19.12159 -19.11107 -1.02795 -1.01869 -1.01472 -1.01091 -1.00484 -1.00165 -0.99043 -0.54761 -0.53367 -0.53178 -0.53071 -0.52896 -0.52701 -0.52020 -0.43326 -0.41813 -0.41478 -0.40351 -0.38948 -0.38793 -0.37684 -0.33136 -0.32616 -0.32481 -0.32312 -0.32245 -0.31808 -0.31315 0.00195 0.04120 0.04940 0.05733 0.07659 0.09256 0.11154 0.11278 0.11614 0.12913 0.14589 0.14895 0.15118 0.15530 0.16167 0.17175 0.17735 0.18491 0.18689 0.20447 0.20826 0.21960 0.23021 0.23355 0.24059 0.24892 0.25019 0.25469 0.26754 0.27463 0.27581 0.28338 0.29271 0.29462 0.29977 0.31424 0.35817 0.36957 0.41002 0.43022 0.44701 0.47652 0.50606 0.52043 0.52526 0.53463 0.54219 0.55791 0.57005 0.59124 0.59991 0.61148 0.62989 0.63907 0.65014 0.66380 0.92565 0.93488 0.95242 0.96212 0.97296 0.98407 0.99290 1.00528 1.01782 1.02826 1.03518 1.05022 1.05717 1.05790 1.07544 1.08655 1.09333 1.09653 1.10342 1.10774 1.12839 1.22600 1.23562 1.24305 1.26533 1.27982 1.28293 1.29963 1.32256 1.33678 1.33924 1.35204 1.35935 1.40001 1.41692 1.41963 1.42983 1.44634 1.47239 1.47350 1.49637 1.52996 1.58722 1.60042 1.61070 1.62339 1.62978 1.67275 1.69053 1.70268 1.72008 1.74198 1.76200 1.79949 1.80163 1.81764 2.01667 2.02871 2.03411 2.03763 2.05096 2.07293 2.22057 2.26173 2.29851 2.32274 2.34842 2.39667 2.40466 2.44790 2.54199 2.57288 2.58684 2.60359 2.61746 2.65959 2.69849 2.71961 2.72779 2.74035 2.76569 2.78262 2.80908 2.82639 3.06326 3.07377 3.07992 3.08947 3.09814 3.10635 3.11935 3.12667 3.14047 3.14348 3.14752 3.17279 3.17678 3.20316 3.28656 3.30506 3.31450 3.32173 3.33238 3.33358 3.35746 3.69015 3.69041 3.70439 3.71030 3.72572 3.74019 3.74951 3.87897 3.89998 3.91012 3.91408 3.92683 3.92870 3.94499 4.98667 5.00595 5.00898 5.01541 5.01661 5.03368 5.04411 5.35154 5.38124 5.39123 5.40170 5.42229 5.46091 5.46750 5.63040 5.65230 5.65784 5.67130 5.67933 5.70026 5.74581 49.87192 49.88352 49.89844 49.90104 49.92291 49.93793 49.95834 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.695088 0.306489 0.390357 0.418906 -0.711686 0.307102 -0.817687 0.422791 0.408575 0.403791 -0.749173 0.316035 -0.709697 0.298475 0.418978 -0.734576 0.403003 0.324862 -0.772090 0.419755 0.350880 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.001758 0.003990 0.008895 -0.014233 0.007756 -0.006712 -0.001455 0.00000 -1.91438703e+00 -7.78164792e-01 1.98038937e-01 7.66580891e+01 1.18807533e+00 7.37343040e+01 -9.30322582e-01 1.59436136e+00 7.62548047e+01 -9.6993 -0.0006 -0.0004 0.0009 1.6274 12.7799 26.6305 36.8101 41.8879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0366 36.1000 41.5398 55.1106 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7744,1.9507,-1.0654;-.1462,1.7537,-1.7715;-.2494,1.8933,-.23;2.4861,-.0701,-.3173;-.3692,-2.2989,-.8461;-.1556,-2.5905,.0492;.5281,1.6339,1.3303;1.3658,1.1802,1.0931;-1.0819,-1.6337,-.7281;-.0518,.9296,1.6883;2.8578,.374,.4799;3.1133,-.3434,1.0727;1.7328,-.7621,-1.7592;1.327,-.032,-2.2432;.9759,-1.3077,-1.443;-1.249,-.3954,2.121;-1.734,-.3875,1.2693;-1.883,-.0827,2.778;-2.219,-.2893,-.4762;-1.7885,.5444,-.7834;-3.1257,-.2763,-.8055; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7744,1.9507,-1.0654;-.1462,1.7537,-1.7715;-.2494,1.8933,-.23;2.4861,-.0701,-.3173;-.3692,-2.2989,-.8461;-.1556,-2.5905,.0492;.5281,1.6339,1.3303;1.3658,1.1802,1.0931;-1.0819,-1.6337,-.7281;-.0518,.9296,1.6883;2.8578,.374,.4799;3.1133,-.3434,1.0727;1.7328,-.7621,-1.7592;1.327,-.032,-2.2432;.9759,-1.3077,-1.443;-1.249,-.3954,2.121;-1.734,-.3875,1.2693;-1.883,-.0827,2.778;-2.219,-.2893,-.4762;-1.7885,.5444,-.7834;-3.1257,-.2763,-.8055; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF81 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.0018223341 21 21 21 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) -0.0174287572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965374 0.000000 0.988268 1.551211 0.000000 3.908151 3.517099 3.368276 0.000000 4.274485 4.162867 4.238869 3.660547 0.000000 4.716723 4.710288 4.493422 3.669487 0.965464 0.000000 2.745183 3.176522 1.762509 3.074383 4.583450 4.466949 0.000000 3.135767 3.289560 2.206372 2.192615 4.344494 4.197919 0.981753 0.000000 3.613373 3.665872 3.657974 3.917098 0.981936 1.541896 4.184004 4.150415 0.000000 3.024492 3.557853 2.155857 3.385638 4.116690 3.884423 0.979939 1.557723 3.670279 0.000000 4.250507 3.999612 3.530905 0.985346 4.395003 4.249048 2.781799 1.803414 4.583795 3.199205 0.000000 4.994779 4.807439 4.243513 1.549197 4.430902 4.096636 3.264859 2.318523 4.744110 3.466587 0.965013 0.000000 3.758586 3.140144 3.649523 1.767926 2.759315 3.190502 4.091163 3.470370 3.121715 4.234682 2.751396 3.178143 0.000000 3.120036 2.362635 3.200806 2.248119 3.157182 3.741524 4.022924 3.549988 3.265531 4.275876 3.150175 3.779235 0.965371 0.000000 3.718003 3.277124 3.635819 2.253747 1.774283 2.269895 4.067508 3.574018 2.202676 3.983339 3.172864 3.438959 0.985146 1.546293 0.000000 3.985292 4.581075 3.429964 4.472348 3.633261 3.210317 2.810892 3.221227 3.111052 1.837496 4.489040 4.486796 4.907333 5.080806 4.299368 0.000000 3.440750 4.043759 3.107071 4.519605 3.160794 2.972026 3.034219 3.478128 2.442921 2.177233 4.721008 4.851454 4.618542 4.672689 3.942947 0.980140 0.000000 4.487225 5.204451 3.952355 5.354360 4.509610 4.088880 3.294729 3.871426 3.916645 2.359113 5.288183 5.285677 5.841382 5.959807 5.243133 0.965042 1.546388 0.000000 2.729831 3.185617 2.950204 4.712845 2.756223 3.135082 3.808989 4.180066 1.778747 3.296638 5.208485 5.552916 4.181689 3.970276 3.489902 2.774414 1.814240 3.277993 0.000000 1.756655 2.266239 2.120027 4.343535 3.178371 3.631298 3.319781 3.724891 2.290476 3.045284 4.817980 5.315999 3.880535 3.488527 3.392213 3.099899 2.254908 3.617364 0.987287 0.000000 3.249066 3.732524 3.648530 5.636761 3.419143 3.860958 4.643353 5.089206 2.454754 4.137956 6.154526 6.515899 4.975034 4.685512 4.277118 3.478557 2.500769 3.797791 0.964760 1.569186 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4811,.6807,-2.1868;.2362,.092,-2.4529;-.1062,1.2297,-1.4556;2.4408,-.1312,.2784;-.4587,-2.278,.8982;-.4184,-1.8772,1.7756;.3824,2.1325,-.0228;1.2086,1.6824,.2575;-1.1255,-1.7461,.4117;-.3026,1.8254,.607;2.7115,.7531,.6183;2.8083,.6385,1.5716;1.8805,-1.6532,-.4253;1.6191,-1.4637,-1.3351;1.0409,-1.8809,.037;-1.6566,1.0795,1.6003;-1.9936,.4851,.8975;-2.3624,1.7199,1.7523;-2.1772,-.646,-.509;-1.637,-.2172,-1.2153;-3.0139,-.9062,-.9127; 1.1699842 0.9879426 0.8265019 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= 238 RedAO= T EigKep= 2.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359108384375 -535.359108384 1 5.335045654962e+02 -2.031436726490e+03 5.795800644932e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT43.800S Mon Apr 24 19:22:45 2023 -19.13134 -19.12483 -19.12429 -19.12347 -19.12335 -19.12159 -19.11107 -1.02795 -1.01869 -1.01472 -1.01091 -1.00484 -1.00165 -0.99043 -0.54761 -0.53367 -0.53178 -0.53071 -0.52896 -0.52701 -0.52020 -0.43326 -0.41813 -0.41478 -0.40351 -0.38948 -0.38793 -0.37684 -0.33136 -0.32616 -0.32481 -0.32312 -0.32245 -0.31808 -0.31315 0.00195 0.04120 0.04940 0.05733 0.07659 0.09256 0.11154 0.11278 0.11614 0.12913 0.14589 0.14895 0.15118 0.15530 0.16167 0.17175 0.17735 0.18491 0.18689 0.20447 0.20826 0.21960 0.23021 0.23355 0.24059 0.24892 0.25019 0.25469 0.26754 0.27463 0.27581 0.28338 0.29271 0.29462 0.29977 0.31424 0.35817 0.36957 0.41002 0.43022 0.44701 0.47652 0.50606 0.52043 0.52526 0.53463 0.54219 0.55791 0.57005 0.59124 0.59991 0.61148 0.62989 0.63907 0.65014 0.66380 0.92565 0.93488 0.95242 0.96212 0.97296 0.98407 0.99290 1.00528 1.01782 1.02826 1.03518 1.05022 1.05717 1.05790 1.07544 1.08655 1.09333 1.09653 1.10342 1.10774 1.12839 1.22600 1.23562 1.24305 1.26533 1.27982 1.28293 1.29963 1.32256 1.33678 1.33924 1.35204 1.35935 1.40001 1.41692 1.41963 1.42983 1.44634 1.47239 1.47350 1.49637 1.52996 1.58722 1.60042 1.61070 1.62339 1.62978 1.67275 1.69053 1.70268 1.72008 1.74198 1.76200 1.79949 1.80163 1.81764 2.01667 2.02871 2.03411 2.03763 2.05096 2.07293 2.22057 2.26173 2.29851 2.32274 2.34842 2.39667 2.40466 2.44790 2.54199 2.57288 2.58684 2.60359 2.61746 2.65959 2.69849 2.71961 2.72779 2.74035 2.76569 2.78262 2.80908 2.82639 3.06326 3.07377 3.07992 3.08947 3.09814 3.10635 3.11935 3.12667 3.14047 3.14348 3.14752 3.17279 3.17678 3.20316 3.28656 3.30506 3.31450 3.32173 3.33238 3.33358 3.35746 3.69015 3.69041 3.70439 3.71030 3.72572 3.74019 3.74950 3.87897 3.89998 3.91012 3.91408 3.92683 3.92870 3.94499 4.98667 5.00595 5.00898 5.01541 5.01661 5.03368 5.04411 5.35154 5.38124 5.39123 5.40170 5.42229 5.46091 5.46750 5.63040 5.65230 5.65784 5.67130 5.67933 5.70026 5.74581 49.87192 49.88352 49.89844 49.90104 49.92291 49.93793 49.95834 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.695088 0.306489 0.390357 0.418906 -0.711686 0.307102 -0.817687 0.422791 0.408575 0.403791 -0.749173 0.316035 -0.709697 0.298475 0.418978 -0.734576 0.403003 0.324862 -0.772090 0.419755 0.350880 -0.00000 -4.8659 -1.9779 0.5034 5.2766 -42.6921 -66.0749 -41.5838 -2.0110 1.1782 8.3538 7.4248 -15.9580 8.5331 -2.0110 1.1782 8.3538 -85.1237 10.9113 11.2126 -25.5415 4.2598 7.5746 19.4887 -17.0644 5.3909 -10.3782 -788.6848 -834.0380 -428.7130 -2.8207 41.9243 -25.3639 42.8181 -7.1590 33.9047 -255.7948 -150.6699 -168.3441 40.0282 -9.3428 1.1262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF81 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3591084 RMSD=3.843e-10 Dipole=-1.888591,-0.8590742,-0.0696655 Quadrupole=5.7574446,-9.9417757,4.1843311,-1.8426806,0.0694732,-8.316934 PG=C01 [X(H14O7)] 0 -0.7743517016 1.9507378772 -1.0653678928 0 -0.1462364638 1.7537253449 -1.77148765 0 -0.2494084037 1.8932988595 -0.2300178885 0 2.4860582301 -0.070089372 -0.3172842561 0 -0.3692165518 -2.2988508155 -0.8460845746 0 -0.1556407524 -2.5904610637 0.0491638751 0 0.5280521913 1.6338518574 1.3303278434 0 1.3657783702 1.1802047154 1.0931398898 0 -1.0818542609 -1.6336967578 -0.7281230752 0 -0.0517821254 0.9296403783 1.688321541 0 2.8578325666 0.3739706932 0.4798992591 0 3.1132599228 -0.3434214421 1.0726511729 0 1.7328013591 -0.7621382032 -1.7592396809 0 1.3270466212 -0.0320335447 -2.2432344524 0 0.9759318466 -1.3077061385 -1.4429839437 0 -1.2490395173 -0.3954175682 2.1209743974 0 -1.7340078771 -0.3874948493 1.2692596147 0 -1.8829660116 -0.082699143 2.7779761919 0 -2.219002848 -0.289314013 -0.4761941809 0 -1.7884610785 0.5443605716 -0.7833700613 0 -3.1257315207 -0.276347731 -0.8054929667 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7744,1.9507,-1.0654;-.1462,1.7537,-1.7715;-.2494,1.8933,-.23;2.4861,-.0701,-.3173;-.3692,-2.2989,-.8461;-.1556,-2.5905,.0492;.5281,1.6339,1.3303;1.3658,1.1802,1.0931;-1.0819,-1.6337,-.7281;-.0518,.9296,1.6883;2.8578,.374,.4799;3.1133,-.3434,1.0727;1.7328,-.7621,-1.7592;1.327,-.032,-2.2432;.9759,-1.3077,-1.443;-1.249,-.3954,2.121;-1.734,-.3875,1.2693;-1.883,-.0827,2.778;-2.219,-.2893,-.4762;-1.7885,.5444,-.7834;-3.1257,-.2763,-.8055; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF81 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.0018223341 21 21 21 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) -0.0174287572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965374 0.000000 0.988268 1.551211 0.000000 3.908151 3.517099 3.368276 0.000000 4.274485 4.162867 4.238869 3.660547 0.000000 4.716723 4.710288 4.493422 3.669487 0.965464 0.000000 2.745183 3.176522 1.762509 3.074383 4.583450 4.466949 0.000000 3.135767 3.289560 2.206372 2.192615 4.344494 4.197919 0.981753 0.000000 3.613373 3.665872 3.657974 3.917098 0.981936 1.541896 4.184004 4.150415 0.000000 3.024492 3.557853 2.155857 3.385638 4.116690 3.884423 0.979939 1.557723 3.670279 0.000000 4.250507 3.999612 3.530905 0.985346 4.395003 4.249048 2.781799 1.803414 4.583795 3.199205 0.000000 4.994779 4.807439 4.243513 1.549197 4.430902 4.096636 3.264859 2.318523 4.744110 3.466587 0.965013 0.000000 3.758586 3.140144 3.649523 1.767926 2.759315 3.190502 4.091163 3.470370 3.121715 4.234682 2.751396 3.178143 0.000000 3.120036 2.362635 3.200806 2.248119 3.157182 3.741524 4.022924 3.549988 3.265531 4.275876 3.150175 3.779235 0.965371 0.000000 3.718003 3.277124 3.635819 2.253747 1.774283 2.269895 4.067508 3.574018 2.202676 3.983339 3.172864 3.438959 0.985146 1.546293 0.000000 3.985292 4.581075 3.429964 4.472348 3.633261 3.210317 2.810892 3.221227 3.111052 1.837496 4.489040 4.486796 4.907333 5.080806 4.299368 0.000000 3.440750 4.043759 3.107071 4.519605 3.160794 2.972026 3.034219 3.478128 2.442921 2.177233 4.721008 4.851454 4.618542 4.672689 3.942947 0.980140 0.000000 4.487225 5.204451 3.952355 5.354360 4.509610 4.088880 3.294729 3.871426 3.916645 2.359113 5.288183 5.285677 5.841382 5.959807 5.243133 0.965042 1.546388 0.000000 2.729831 3.185617 2.950204 4.712845 2.756223 3.135082 3.808989 4.180066 1.778747 3.296638 5.208485 5.552916 4.181689 3.970276 3.489902 2.774414 1.814240 3.277993 0.000000 1.756655 2.266239 2.120027 4.343535 3.178371 3.631298 3.319781 3.724891 2.290476 3.045284 4.817980 5.315999 3.880535 3.488527 3.392213 3.099899 2.254908 3.617364 0.987287 0.000000 3.249066 3.732524 3.648530 5.636761 3.419143 3.860958 4.643353 5.089206 2.454754 4.137956 6.154526 6.515899 4.975034 4.685512 4.277118 3.478557 2.500769 3.797791 0.964760 1.569186 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4811,.6807,-2.1868;.2362,.092,-2.4529;-.1062,1.2297,-1.4556;2.4408,-.1312,.2784;-.4587,-2.278,.8982;-.4184,-1.8772,1.7756;.3824,2.1325,-.0228;1.2086,1.6824,.2575;-1.1255,-1.7461,.4117;-.3026,1.8254,.607;2.7115,.7531,.6183;2.8083,.6385,1.5716;1.8805,-1.6532,-.4253;1.6191,-1.4637,-1.3351;1.0409,-1.8809,.037;-1.6566,1.0795,1.6003;-1.9936,.4851,.8975;-2.3624,1.7199,1.7523;-2.1772,-.646,-.509;-1.637,-.2172,-1.2153;-3.0139,-.9062,-.9127; 1.1699842 0.9879426 0.8265019 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= 238 RedAO= T EigKep= 2.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359108384375 -535.359108384 1 5.335045654962e+02 -2.031436726490e+03 5.795800644932e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.6957 161.11 0.0293 0.000 35 36 0.68071 -535.076298084 2 Singlet-A 7.7669 159.63 0.0417 0.000 32 36 -0.12071 33 36 0.13183 34 36 0.64642 35 36 0.11357 3 Singlet-A 7.8967 157.01 0.0351 0.000 31 36 0.44638 32 36 0.14575 33 36 0.48485 4 Singlet-A 7.9180 156.59 0.0984 0.000 30 36 -0.22011 31 36 0.26119 32 36 0.42880 33 36 -0.36205 34 36 0.18995 5 Singlet-A 7.9440 156.07 0.0302 0.000 30 36 0.35116 31 36 -0.28015 32 36 0.48464 33 36 0.15955 6 Singlet-A 7.9644 155.67 0.1034 0.000 30 36 0.53163 31 36 0.33736 33 36 -0.22752 33 37 -0.10395 7 Singlet-A 8.1352 152.40 0.1230 0.000 29 36 0.67935 29 37 0.10551 8 Singlet-A 8.8247 140.50 0.0045 0.000 33 37 -0.14625 35 37 0.65617 35 38 0.10535 9 Singlet-A 8.9291 138.85 0.0062 0.000 31 37 0.12069 32 36 0.12008 32 37 -0.25984 32 38 -0.15069 33 37 -0.23016 33 38 0.11480 33 40 0.10500 34 37 0.40808 34 38 -0.16560 35 37 -0.14160 35 38 0.18069 10 Singlet-A 8.9403 138.68 0.0401 0.000 31 37 0.11335 32 37 -0.31696 33 36 0.13050 33 38 -0.10465 33 39 -0.10796 34 38 0.39769 34 40 0.11347 35 38 -0.33440 11 Singlet-A 8.9545 138.46 0.0124 0.000 31 37 -0.11868 32 39 0.10043 33 37 0.45595 34 37 0.41268 34 38 0.12827 35 37 0.11297 12 Singlet-A 9.0402 137.15 0.0048 0.000 28 36 -0.14549 31 37 0.49547 31 38 0.13332 32 37 0.20257 34 38 -0.16602 35 37 0.12742 35 38 -0.28238 13 Singlet-A 9.0696 136.70 0.0094 0.000 31 37 0.33201 33 37 0.12389 34 38 0.29333 35 38 0.46950 35 39 0.12302 14 Singlet-A 9.0989 136.26 0.0003 0.000 30 37 0.53324 30 38 0.18489 30 39 -0.12379 32 37 0.20851 32 39 -0.11538 33 37 -0.15181 34 37 0.15040 15 Singlet-A 9.1753 135.13 0.0231 0.000 29 36 -0.10708 29 37 0.38198 29 38 -0.11825 29 40 0.11096 30 37 -0.22439 30 38 -0.10090 31 37 -0.11360 32 37 0.32729 33 37 -0.17986 34 37 0.17513 34 38 0.16095 16 Singlet-A 9.1912 134.89 0.0211 0.000 29 37 0.39730 29 38 -0.10095 29 40 0.10705 30 37 0.19525 31 38 0.14218 32 37 -0.20491 32 38 -0.21980 33 37 0.18290 33 38 0.12495 34 37 -0.22678 35 39 0.12222 17 Singlet-A 9.2366 134.23 0.0354 0.000 29 37 -0.18160 32 37 0.11606 32 38 -0.11552 33 37 -0.10415 33 38 0.19422 34 38 0.13084 35 38 -0.12503 35 39 0.55807 18 Singlet-A 9.2422 134.15 0.0147 0.000 30 38 0.13009 32 37 0.12496 32 38 -0.30571 33 37 -0.13237 33 38 0.32139 34 38 0.27520 34 39 -0.15685 35 39 -0.32109 19 Singlet-A 9.3231 132.99 0.0069 0.000 28 36 0.14443 30 37 -0.16692 30 38 0.14822 31 37 -0.10564 31 38 0.22187 32 38 0.34216 32 39 -0.14341 33 38 0.38088 34 39 0.14351 20 Singlet-A 9.3501 132.60 0.0358 0.000 29 37 -0.16905 29 38 -0.11018 30 37 -0.20896 30 38 0.36556 30 39 -0.12146 31 38 0.17472 32 38 -0.22283 32 39 -0.13407 33 38 -0.26694 33 39 0.11184 34 39 0.18047 PT1637.200S Mon Apr 24 19:26:11 2023 -19.13134 -19.12483 -19.12429 -19.12347 -19.12335 -19.12159 -19.11107 -1.02795 -1.01869 -1.01472 -1.01091 -1.00484 -1.00165 -0.99043 -0.54761 -0.53367 -0.53178 -0.53071 -0.52896 -0.52701 -0.52020 -0.43326 -0.41813 -0.41478 -0.40351 -0.38948 -0.38793 -0.37684 -0.33136 -0.32616 -0.32481 -0.32312 -0.32245 -0.31808 -0.31315 0.00195 0.04120 0.04940 0.05733 0.07659 0.09256 0.11154 0.11278 0.11614 0.12913 0.14589 0.14895 0.15118 0.15530 0.16167 0.17175 0.17735 0.18491 0.18689 0.20447 0.20826 0.21960 0.23021 0.23355 0.24059 0.24892 0.25019 0.25469 0.26754 0.27463 0.27581 0.28338 0.29271 0.29462 0.29977 0.31424 0.35817 0.36957 0.41002 0.43022 0.44701 0.47652 0.50606 0.52043 0.52526 0.53463 0.54219 0.55791 0.57005 0.59124 0.59991 0.61148 0.62989 0.63907 0.65014 0.66380 0.92565 0.93488 0.95242 0.96212 0.97296 0.98407 0.99290 1.00528 1.01782 1.02826 1.03518 1.05022 1.05717 1.05790 1.07544 1.08655 1.09333 1.09653 1.10342 1.10774 1.12839 1.22600 1.23562 1.24305 1.26533 1.27982 1.28293 1.29963 1.32256 1.33678 1.33924 1.35204 1.35935 1.40001 1.41692 1.41963 1.42983 1.44634 1.47239 1.47350 1.49637 1.52996 1.58722 1.60042 1.61070 1.62339 1.62978 1.67275 1.69053 1.70268 1.72008 1.74198 1.76200 1.79949 1.80163 1.81764 2.01667 2.02871 2.03411 2.03763 2.05096 2.07293 2.22057 2.26173 2.29851 2.32274 2.34842 2.39667 2.40466 2.44790 2.54199 2.57288 2.58684 2.60359 2.61746 2.65959 2.69849 2.71961 2.72779 2.74035 2.76569 2.78262 2.80908 2.82639 3.06326 3.07377 3.07992 3.08947 3.09814 3.10635 3.11935 3.12667 3.14047 3.14348 3.14752 3.17279 3.17678 3.20316 3.28656 3.30506 3.31450 3.32173 3.33238 3.33358 3.35746 3.69015 3.69041 3.70439 3.71030 3.72572 3.74019 3.74950 3.87897 3.89998 3.91012 3.91408 3.92683 3.92870 3.94499 4.98667 5.00595 5.00898 5.01541 5.01661 5.03368 5.04411 5.35154 5.38124 5.39123 5.40170 5.42229 5.46091 5.46750 5.63040 5.65230 5.65784 5.67130 5.67933 5.70026 5.74581 49.87192 49.88352 49.89844 49.90104 49.92291 49.93793 49.95834 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.695088 0.306489 0.390357 0.418906 -0.711686 0.307102 -0.817687 0.422791 0.408575 0.403791 -0.749173 0.316035 -0.709697 0.298475 0.418978 -0.734576 0.403003 0.324862 -0.772090 0.419755 0.350880 0.00000 -4.8659 -1.9779 0.5034 5.2766 -42.6921 -66.0749 -41.5838 -2.0110 1.1782 8.3538 7.4248 -15.9580 8.5331 -2.0110 1.1782 8.3538 -85.1237 10.9113 11.2126 -25.5415 4.2598 7.5746 19.4887 -17.0644 5.3909 -10.3782 -788.6848 -834.0380 -428.7130 -2.8207 41.9243 -25.3639 42.8181 -7.1590 33.9047 -255.7948 -150.6699 -168.3441 40.0282 -9.3428 1.1262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF81 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3591084 RMSD=3.843e-10 PG=C01 [X(H14O7)] 0 -0.7743517016 1.9507378772 -1.0653678928 0 -0.1462364638 1.7537253449 -1.77148765 0 -0.2494084037 1.8932988595 -0.2300178885 0 2.4860582301 -0.070089372 -0.3172842561 0 -0.3692165518 -2.2988508155 -0.8460845746 0 -0.1556407524 -2.5904610637 0.0491638751 0 0.5280521913 1.6338518574 1.3303278434 0 1.3657783702 1.1802047154 1.0931398898 0 -1.0818542609 -1.6336967578 -0.7281230752 0 -0.0517821254 0.9296403783 1.688321541 0 2.8578325666 0.3739706932 0.4798992591 0 3.1132599228 -0.3434214421 1.0726511729 0 1.7328013591 -0.7621382032 -1.7592396809 0 1.3270466212 -0.0320335447 -2.2432344524 0 0.9759318466 -1.3077061385 -1.4429839437 0 -1.2490395173 -0.3954175682 2.1209743974 0 -1.7340078771 -0.3874948493 1.2692596147 0 -1.8829660116 -0.082699143 2.7779761919 0 -2.219002848 -0.289314013 -0.4761941809 0 -1.7884610785 0.5443605716 -0.7833700613 0 -3.1257315207 -0.276347731 -0.8054929667 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7744,1.9507,-1.0654;-.1462,1.7537,-1.7715;-.2494,1.8933,-.23;2.4861,-.0701,-.3173;-.3692,-2.2989,-.8461;-.1556,-2.5905,.0492;.5281,1.6339,1.3303;1.3658,1.1802,1.0931;-1.0819,-1.6337,-.7281;-.0518,.9296,1.6883;2.8578,.374,.4799;3.1133,-.3434,1.0727;1.7328,-.7621,-1.7592;1.327,-.032,-2.2432;.9759,-1.3077,-1.443;-1.249,-.3954,2.121;-1.734,-.3875,1.2693;-1.883,-.0827,2.778;-2.219,-.2893,-.4762;-1.7885,.5444,-.7834;-3.1257,-.2763,-.8055; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF81 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 383.0018223341 21 21 21 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) -0.0174287572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965374 0.000000 0.988268 1.551211 0.000000 3.908151 3.517099 3.368276 0.000000 4.274485 4.162867 4.238869 3.660547 0.000000 4.716723 4.710288 4.493422 3.669487 0.965464 0.000000 2.745183 3.176522 1.762509 3.074383 4.583450 4.466949 0.000000 3.135767 3.289560 2.206372 2.192615 4.344494 4.197919 0.981753 0.000000 3.613373 3.665872 3.657974 3.917098 0.981936 1.541896 4.184004 4.150415 0.000000 3.024492 3.557853 2.155857 3.385638 4.116690 3.884423 0.979939 1.557723 3.670279 0.000000 4.250507 3.999612 3.530905 0.985346 4.395003 4.249048 2.781799 1.803414 4.583795 3.199205 0.000000 4.994779 4.807439 4.243513 1.549197 4.430902 4.096636 3.264859 2.318523 4.744110 3.466587 0.965013 0.000000 3.758586 3.140144 3.649523 1.767926 2.759315 3.190502 4.091163 3.470370 3.121715 4.234682 2.751396 3.178143 0.000000 3.120036 2.362635 3.200806 2.248119 3.157182 3.741524 4.022924 3.549988 3.265531 4.275876 3.150175 3.779235 0.965371 0.000000 3.718003 3.277124 3.635819 2.253747 1.774283 2.269895 4.067508 3.574018 2.202676 3.983339 3.172864 3.438959 0.985146 1.546293 0.000000 3.985292 4.581075 3.429964 4.472348 3.633261 3.210317 2.810892 3.221227 3.111052 1.837496 4.489040 4.486796 4.907333 5.080806 4.299368 0.000000 3.440750 4.043759 3.107071 4.519605 3.160794 2.972026 3.034219 3.478128 2.442921 2.177233 4.721008 4.851454 4.618542 4.672689 3.942947 0.980140 0.000000 4.487225 5.204451 3.952355 5.354360 4.509610 4.088880 3.294729 3.871426 3.916645 2.359113 5.288183 5.285677 5.841382 5.959807 5.243133 0.965042 1.546388 0.000000 2.729831 3.185617 2.950204 4.712845 2.756223 3.135082 3.808989 4.180066 1.778747 3.296638 5.208485 5.552916 4.181689 3.970276 3.489902 2.774414 1.814240 3.277993 0.000000 1.756655 2.266239 2.120027 4.343535 3.178371 3.631298 3.319781 3.724891 2.290476 3.045284 4.817980 5.315999 3.880535 3.488527 3.392213 3.099899 2.254908 3.617364 0.987287 0.000000 3.249066 3.732524 3.648530 5.636761 3.419143 3.860958 4.643353 5.089206 2.454754 4.137956 6.154526 6.515899 4.975034 4.685512 4.277118 3.478557 2.500769 3.797791 0.964760 1.569186 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4811,.6807,-2.1868;.2362,.092,-2.4529;-.1062,1.2297,-1.4556;2.4408,-.1312,.2784;-.4587,-2.278,.8982;-.4184,-1.8772,1.7756;.3824,2.1325,-.0228;1.2086,1.6824,.2575;-1.1255,-1.7461,.4117;-.3026,1.8254,.607;2.7115,.7531,.6183;2.8083,.6385,1.5716;1.8805,-1.6532,-.4253;1.6191,-1.4637,-1.3351;1.0409,-1.8809,.037;-1.6566,1.0795,1.6003;-1.9936,.4851,.8975;-2.3624,1.7199,1.7523;-2.1772,-.646,-.509;-1.637,-.2172,-1.2153;-3.0139,-.9062,-.9127; 1.1699842 0.9879426 0.8265019 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= 399 RedAO= T EigKep= 1.51D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.364585628052 -535.378273664470 -0.013688036417 -535.378336732987 -0.000063068517 -535.378349219676 -0.000012486690 -535.378356137031 -0.000006917355 -535.378356183606 -0.000000046575 -535.378356193677 -0.000000010071 -535.378356193977 -0.000000000300 -535.378356194 8 5.334570352297e+02 -2.031599311510e+03 5.797709319702e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT521.100S Mon Apr 24 19:27:17 2023 -19.13103 -19.12468 -19.12407 -19.12320 -19.12305 -19.12135 -19.11082 -1.02699 -1.01761 -1.01363 -1.00976 -1.00377 -1.00050 -0.98925 -0.54653 -0.53254 -0.53062 -0.52955 -0.52777 -0.52584 -0.51902 -0.43322 -0.41824 -0.41491 -0.40373 -0.38973 -0.38820 -0.37706 -0.33158 -0.32632 -0.32502 -0.32337 -0.32269 -0.31830 -0.31334 0.00138 0.03984 0.04779 0.05629 0.07460 0.09100 0.11079 0.11132 0.11539 0.12781 0.14456 0.14757 0.14994 0.15407 0.15992 0.17015 0.17485 0.18338 0.18534 0.20160 0.20589 0.21629 0.22478 0.23001 0.23539 0.24450 0.24678 0.25070 0.26332 0.27234 0.27329 0.28053 0.28676 0.29166 0.29647 0.30263 0.33914 0.35356 0.38773 0.40552 0.42396 0.46039 0.48636 0.49544 0.49997 0.50765 0.51545 0.52639 0.53453 0.55066 0.55354 0.56679 0.57196 0.58540 0.59874 0.60100 0.61168 0.61811 0.63033 0.65068 0.66410 0.68135 0.69201 0.71235 0.71522 0.73405 0.74681 0.76802 0.78256 0.79253 0.80689 0.82254 0.83710 0.84431 0.84891 0.86192 0.86525 0.87518 0.87788 0.88752 0.89635 0.90746 0.91933 0.92719 0.94080 0.94281 0.95325 0.96456 0.97814 0.98395 0.99493 1.01200 1.01790 1.02203 1.03511 1.04482 1.04975 1.05485 1.06573 1.07409 1.08517 1.08930 1.10833 1.11562 1.13061 1.13532 1.14530 1.14896 1.16947 1.18033 1.20141 1.20703 1.21588 1.23089 1.24631 1.26720 1.29501 1.30898 1.31485 1.31861 1.32996 1.36482 1.37071 1.39232 1.40093 1.41192 1.42989 1.44058 1.45407 1.49195 1.52070 1.53509 1.53929 1.56233 1.57012 1.57203 1.58415 1.61429 1.62436 1.63617 1.65338 1.67514 1.70213 1.71759 1.73753 1.78706 1.80345 1.83754 1.86152 1.90404 1.97793 1.99578 2.06577 2.07798 2.19314 2.21173 2.22932 2.24356 2.26942 2.30807 2.34766 2.64364 2.70366 2.72534 2.73278 2.74202 2.74501 2.77270 2.77744 2.82516 2.83444 2.83866 2.87586 2.89958 2.97277 3.08677 3.10277 3.11056 3.12865 3.15408 3.16902 3.17488 3.20408 3.22080 3.23861 3.25595 3.28478 3.29260 3.30352 3.32182 3.33769 3.35339 3.38482 3.39157 3.39765 3.42374 3.43950 3.44763 3.45002 3.46387 3.46756 3.47613 3.49314 3.50668 3.52507 3.53702 3.55070 3.57300 3.60211 3.62831 3.77503 3.81076 3.82622 3.83636 3.84557 3.88440 3.91362 4.00205 4.01507 4.02638 4.04164 4.04783 4.11545 4.13125 4.14367 4.15015 4.17745 4.20260 4.21711 4.22880 4.24631 4.30617 4.32258 4.33939 4.35202 4.36271 4.37798 4.39633 4.62368 4.63060 4.64436 4.65275 4.66076 4.70512 4.75226 4.81549 4.84216 4.85283 4.85946 4.87913 4.89641 4.90804 5.01881 5.02353 5.02997 5.03881 5.04875 5.05316 5.13987 5.15153 5.15412 5.16116 5.18232 5.19432 5.20255 5.25831 5.27393 5.28549 5.28939 5.29652 5.30802 5.31610 5.33353 5.35010 5.35565 5.36670 5.37948 5.39086 5.40111 5.41499 5.42452 5.43471 5.44082 5.45467 5.45547 5.47565 5.55096 5.56750 5.58170 5.58340 5.58952 5.59608 5.59853 5.61148 5.65021 5.66543 5.67913 5.69973 5.70278 5.74062 5.74922 5.78746 5.79767 5.81934 5.85220 5.89914 5.91210 5.94610 6.92388 6.93286 6.95572 6.96967 6.98291 6.99095 6.99918 7.00279 7.01894 7.03772 7.04830 7.08489 7.09738 7.14259 14.35605 14.37027 14.37402 14.37693 14.38437 14.38875 14.39070 14.39375 14.39808 14.40109 14.40351 14.41585 14.41978 14.43557 14.44207 14.45023 14.46036 14.46659 14.47466 14.48219 14.49478 14.66642 14.66869 14.67247 14.67949 14.68535 14.68746 14.70498 15.05904 15.06473 15.06574 15.07006 15.07076 15.07576 15.07860 49.99912 50.00955 50.01963 50.02508 50.04904 50.05793 50.07140 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.766364 0.289061 0.468731 0.498715 -0.761514 0.290397 -0.888288 0.462807 0.460377 0.446233 -0.802917 0.292809 -0.762000 0.286167 0.484565 -0.767375 0.455252 0.295536 -0.764671 0.474827 0.307653 -0.00000 -4.6845 -1.9309 0.4458 5.0864 -42.2514 -64.7813 -41.1808 -1.9111 1.2446 8.0013 7.1531 -15.3768 8.2237 -1.9111 1.2446 8.0013 -81.8879 10.5038 10.7157 -24.4255 4.1389 6.7270 18.6270 -16.3198 5.3004 -10.1646 -781.9698 -819.0068 -423.0928 -1.1960 41.6541 -24.8287 39.7015 -5.9106 32.8754 -252.2025 -151.1482 -167.5430 39.6959 -9.1106 0.0935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF81 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3783562 RMSD=8.120e-09 Dipole=-1.8213964,-0.824552,-0.0851533 Quadrupole=5.5760905,-9.5501705,3.9740799,-1.8172918,0.1298217,-8.0049363 PG=C01 [X(H14O7)] 0 -0.7743517016 1.9507378772 -1.0653678928 0 -0.1462364638 1.7537253449 -1.77148765 0 -0.2494084037 1.8932988595 -0.2300178885 0 2.4860582301 -0.070089372 -0.3172842561 0 -0.3692165518 -2.2988508155 -0.8460845746 0 -0.1556407524 -2.5904610637 0.0491638751 0 0.5280521913 1.6338518574 1.3303278434 0 1.3657783702 1.1802047154 1.0931398898 0 -1.0818542609 -1.6336967578 -0.7281230752 0 -0.0517821254 0.9296403783 1.688321541 0 2.8578325666 0.3739706932 0.4798992591 0 3.1132599228 -0.3434214421 1.0726511729 0 1.7328013591 -0.7621382032 -1.7592396809 0 1.3270466212 -0.0320335447 -2.2432344524 0 0.9759318466 -1.3077061385 -1.4429839437 0 -1.2490395173 -0.3954175682 2.1209743974 0 -1.7340078771 -0.3874948493 1.2692596147 0 -1.8829660116 -0.082699143 2.7779761919 0 -2.219002848 -0.289314013 -0.4761941809 0 -1.7884610785 0.5443605716 -0.7833700613 0 -3.1257315207 -0.276347731 -0.8054929667