Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF26 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:-.4819,.2893,-2.1209;.0012,-.5623,-2.1298;.0777,.8642,-1.5643;1.7764,-.1484,.2909;-.8228,-.5749,1.7849;-1.4546,-.5552,1.0219;-2.4044,-.4063,-.3568;-1.7387,-.1322,-1.0345;-1.2574,-1.0732,2.484;-2.9416,.378,-.2096;1.6673,-1.0564,.6125;.8127,-1.0219,1.0829;.9285,-2.0939,-1.8153;1.2277,-1.7983,-.926;.2411,-2.7411,-1.6342;1.2044,1.6619,-.3813;.7464,1.9035,.4557;1.7313,2.4281,-.6261;-.0671,2.0529,1.996;.6684,2.0696,2.6151;-.3973,1.1302,2.0331; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071442/Gau-2275.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071442/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF26 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 2 3 4 5 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 16 11 6 9 12 21 7 8 10 12 14 14 15 17 18 19 20 21 0.9791 0.9765 1.7139 1.8179 1.8181 0.9694 0.9909 0.9622 1.835 1.7749 1.6808 0.9887 0.962 0.9761 1.7637 0.9837 0.9613 0.9842 0.9616 1.7483 0.9615 0.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 12 6 6 8 4 4 12 2 2 14 3 3 17 17 17 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 12 21 12 21 21 8 10 10 12 14 14 14 15 15 17 18 18 20 21 21 103.5564 98.8425 101.7574 106.36 106.1765 103.9668 123.6711 120.2798 94.234 101.9109 105.2063 104.7668 103.0175 97.6196 102.5343 93.3454 103.5926 104.4471 111.8811 121.5693 106.0176 102.2876 96.2922 104.4519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 1 5 11 16 5 1 1 5 1 5 11 16 5 2 3 6 8 12 14 17 21 2 3 6 8 12 14 17 21 13 16 7 7 11 13 19 19 13 16 7 7 11 13 19 19 4 5 13 11 1 1 7 1 4 5 13 11 1 1 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.6021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0686 176.9468 175.1295 170.5109 172.2919 175.0273 169.5803 174.9254 172.4463 185.7383 180.2601 170.7063 178.8431 172.0456 185.43 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 3 3 3 3 8 8 2 2 8 8 9 9 12 12 21 21 6 6 9 9 21 21 6 6 9 9 12 12 4 4 12 12 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 16 16 16 16 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 19 19 19 13 13 13 13 19 19 19 19 6 10 6 10 14 15 14 15 17 18 17 18 8 10 8 10 8 10 4 14 4 14 4 14 17 20 17 20 17 20 2 15 2 15 20 21 20 21 67.8372 176.7923 -37.6132 71.3419 28.8452 133.6604 -73.9226 30.8926 -115.8084 114.8675 -15.3849 -144.709 -163.7172 87.9927 -29.3572 -137.6473 67.8536 -40.4365 76.72 -22.1154 -158.4003 102.7643 -27.8709 -126.7063 -67.3882 -169.8244 172.5565 70.1203 39.4208 -63.0154 -37.801 -141.4936 66.6827 -37.0098 154.4954 48.9978 -67.7883 -173.286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 392.7234899925 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= 2.42D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 21 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00178 0.00295 0.00313 0.00397 0.00408 0.00697 0.00743 0.00969 0.01185 0.01326 0.01404 0.01767 0.02137 0.02247 0.02681 0.03858 0.03994 0.04419 0.04749 0.04795 0.04958 0.05366 0.05482 0.05605 0.05693 0.06215 0.06447 0.06601 0.06826 0.07030 0.07308 0.07459 0.07749 0.07995 0.08491 0.08859 0.09755 0.10893 0.12147 0.12236 0.13814 0.25664 0.47338 0.47672 0.48108 0.50008 0.50104 0.50853 0.51644 0.52886 0.54241 0.55043 0.55097 0.55162 0.55620 0.70298 -6.45324016e-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 1.85147 1.85003 3.32725 3.50348 3.45959 1.84488 1.86793 1.82334 3.48057 3.39027 3.28977 1.86690 1.82391 1.84937 3.37228 1.86259 1.82383 1.86213 1.82318 3.35611 1.82401 1.85695 1.81449 1.71493 1.80585 1.85921 1.85292 1.80121 2.19315 2.11810 1.59165 1.78287 1.90712 1.83744 1.79981 1.73778 1.80237 1.58218 1.89107 1.83408 1.95699 2.16265 1.85821 1.91435 1.71747 1.83469 2.96225 3.02783 3.05081 3.03885 2.96988 2.98161 2.97392 2.94702 3.05603 3.06229 3.27394 3.19737 3.02635 3.07538 3.00500 3.16901 1.22958 -3.06036 -0.61874 1.37450 0.51682 2.34682 -1.30567 0.52433 -2.04016 1.94094 -0.28548 -2.58757 -2.89003 1.47572 -0.50079 -2.41822 1.12737 -0.79006 1.29717 -0.46817 -2.78834 1.72950 -0.50422 -2.26955 -1.27042 3.06320 2.93174 0.98217 0.58403 -1.36554 -0.60254 -2.48082 1.23174 -0.64654 2.81500 0.93134 -1.00159 -2.88525 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00016 0.00008 0.00035 0.00003 -0.00001 -0.00000 0.00027 0.00064 0.00009 -0.00001 -0.00001 -0.00001 0.00004 -0.00000 -0.00001 -0.00002 -0.00001 -0.00006 -0.00001 -0.00006 -0.00006 -0.00003 -0.00029 -0.00005 0.00014 -0.00034 -0.00002 0.00012 0.00010 -0.00030 -0.00022 0.00004 -0.00005 -0.00018 -0.00006 0.00020 0.00010 -0.00002 -0.00020 0.00018 0.00005 0.00016 -0.00026 0.00003 0.00001 -0.00002 0.00015 0.00020 -0.00020 0.00009 0.00003 0.00002 0.00033 -0.00022 -0.00025 0.00043 -0.00017 0.00013 0.00006 -0.00029 -0.00023 -0.00047 -0.00011 -0.00035 -0.00009 -0.00002 0.00020 0.00027 -0.00010 -0.00023 -0.00023 -0.00036 -0.00028 -0.00017 -0.00025 -0.00013 -0.00015 -0.00003 -0.00019 0.00006 -0.00010 0.00015 0.00015 0.00040 -0.00023 -0.00038 0.00016 0.00002 -0.00006 -0.00020 -0.00006 -0.00026 -0.00016 -0.00036 0.00063 0.00066 0.00074 0.00077 0.00000 -0.00000 0.00009 -0.00010 -0.00006 -0.00001 -0.00000 -0.00001 -0.00005 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00000 -0.00001 -0.00002 -0.00002 -0.00011 -0.00002 -0.00002 -0.00000 0.00006 -0.00007 -0.00000 0.00004 -0.00011 0.00000 0.00002 0.00003 -0.00004 -0.00012 0.00011 -0.00001 -0.00004 -0.00002 0.00000 0.00004 -0.00002 -0.00007 0.00003 0.00007 -0.00008 -0.00005 0.00007 -0.00021 0.00030 -0.00007 0.00004 -0.00015 0.00009 -0.00027 0.00018 -0.00037 0.00009 0.00005 0.00003 0.00008 -0.00013 0.00004 -0.00003 0.00033 0.00024 0.00033 0.00023 -0.00016 -0.00021 -0.00004 -0.00009 -0.00043 -0.00043 -0.00032 -0.00033 -0.00020 -0.00027 -0.00017 -0.00023 -0.00017 -0.00023 0.00003 0.00011 0.00005 0.00012 0.00014 0.00021 -0.00032 -0.00026 -0.00023 -0.00017 -0.00027 -0.00021 0.00028 0.00022 0.00026 0.00020 0.00018 0.00016 0.00019 0.00016 -0.00001 -0.00003 0.00024 -0.00002 0.00028 0.00002 -0.00001 -0.00001 0.00022 0.00069 0.00007 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00018 -0.00003 -0.00008 -0.00006 0.00003 -0.00037 -0.00005 0.00019 -0.00045 -0.00002 0.00014 0.00012 -0.00034 -0.00034 0.00016 -0.00006 -0.00022 -0.00007 0.00020 0.00015 -0.00003 -0.00027 0.00022 0.00012 0.00008 -0.00031 0.00010 -0.00020 0.00027 0.00008 0.00024 -0.00035 0.00018 -0.00023 0.00019 -0.00004 -0.00012 -0.00020 0.00046 -0.00010 0.00000 0.00009 -0.00032 0.00010 -0.00023 0.00021 -0.00012 -0.00024 -0.00023 0.00016 0.00017 -0.00052 -0.00066 -0.00056 -0.00069 -0.00048 -0.00043 -0.00041 -0.00037 -0.00031 -0.00027 -0.00016 0.00016 -0.00005 0.00027 0.00029 0.00061 -0.00055 -0.00064 -0.00007 -0.00015 -0.00033 -0.00042 0.00022 -0.00004 0.00010 -0.00016 0.00081 0.00081 0.00092 0.00093 1.85147 1.85000 3.32749 3.50345 3.45987 1.84490 1.86792 1.82333 3.48079 3.39096 3.28983 1.86687 1.82389 1.84935 3.37228 1.86259 1.82381 1.86209 1.82316 3.35593 1.82398 1.85687 1.81443 1.71496 1.80548 1.85916 1.85311 1.80076 2.19314 2.11825 1.59177 1.78253 1.90678 1.83760 1.79974 1.73756 1.80230 1.58238 1.89121 1.83405 1.95672 2.16286 1.85833 1.91443 1.71716 1.83479 2.96205 3.02811 3.05089 3.03909 2.96953 2.98179 2.97369 2.94721 3.05599 3.06217 3.27374 3.19783 3.02625 3.07538 3.00509 3.16870 1.22969 -3.06060 -0.61853 1.37438 0.51657 2.34659 -1.30551 0.52451 -2.04068 1.94028 -0.28604 -2.58826 -2.89050 1.47529 -0.50120 -2.41859 1.12706 -0.79033 1.29701 -0.46800 -2.78839 1.72978 -0.50393 -2.26895 -1.27097 3.06256 2.93167 0.98202 0.58370 -1.36595 -0.60232 -2.48086 1.23184 -0.64670 2.81581 0.93216 -1.00066 -2.88432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000009 0.001762 0.000448 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.925620e-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 2 3 4 5 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 16 11 6 9 12 21 7 8 10 12 14 14 15 17 18 19 20 21 0.9798 0.979 1.7607 1.854 1.8307 0.9763 0.9885 0.9649 1.8418 1.7941 1.7409 0.9879 0.9652 0.9786 1.7845 0.9856 0.9651 0.9854 0.9648 1.776 0.9652 0.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 9 12 6 6 8 4 4 12 2 2 14 3 3 17 17 17 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 12 21 12 21 21 8 10 10 12 14 14 14 15 15 17 18 18 20 21 21 103.9626 98.2585 103.4674 106.5251 106.1645 103.2016 125.6585 121.3584 91.1949 102.151 109.2701 105.2776 103.1213 99.5674 103.2682 90.6521 108.3502 105.085 112.1274 123.9106 106.4675 109.684 98.4038 105.1202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 5 1 5 11 16 5 1 1 5 1 5 11 16 2 3 6 8 12 14 17 21 2 3 6 8 12 14 17 13 16 7 7 11 13 19 19 13 16 7 7 11 13 19 4 5 13 11 1 1 7 1 4 5 13 11 1 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.7245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.4821 174.7987 174.1133 170.1617 170.8338 170.3933 168.8517 175.0976 175.4564 187.5827 183.1956 173.3971 176.2062 172.1739 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 3 3 3 3 8 8 2 2 8 8 9 9 12 12 21 21 6 6 9 9 21 21 6 6 9 9 12 12 4 4 12 12 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 16 16 16 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 19 19 19 13 13 13 13 19 19 19 6 10 6 10 14 15 14 15 17 18 17 18 8 10 8 10 8 10 4 14 4 14 4 14 17 20 17 20 17 20 2 15 2 15 20 21 20 70.4499 -175.3457 -35.4514 78.753 29.6113 134.4629 -74.8094 30.0422 -116.8925 111.2074 -16.3569 -148.257 -165.5864 84.5528 -28.6929 -138.5538 64.5938 -45.267 74.3225 -26.824 -159.7603 99.0932 -28.8894 -130.0359 -72.7898 175.5083 167.9763 56.2744 33.4624 -78.2395 -34.5232 -142.1405 70.5735 -37.0438 161.2876 53.3619 -57.3867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185989011 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:-.4819,.2893,-2.1209;.0012,-.5623,-2.1298;.0777,.8642,-1.5643;1.7764,-.1485,.2909;-.8228,-.5749,1.7849;-1.4546,-.5552,1.0219;-2.4044,-.4063,-.3568;-1.7387,-.1322,-1.0345;-1.2574,-1.0732,2.484;-2.9416,.378,-.2096;1.6673,-1.0564,.6125;.8127,-1.0219,1.0829;.9286,-2.0939,-1.8153;1.2277,-1.7983,-.926;.2411,-2.7411,-1.6342;1.2044,1.6619,-.3813;.7464,1.9035,.4557;1.7314,2.4281,-.6261;-.0671,2.0529,1.996;.6684,2.0696,2.6151;-.3973,1.1302,2.0331; 0.000000 0.979080 0.000000 0.976458 1.536313 0.000000 3.332881 3.030174 2.711562 0.000000 4.014777 4.000498 3.754927 3.028139 0.000000 3.396567 3.471727 3.324383 3.337565 0.990857 0.000000 2.700330 2.992453 3.038604 4.238456 2.667713 1.680760 0.000000 1.713905 2.100467 2.138451 3.756672 2.997322 2.118589 0.988696 0.000000 4.864409 4.809559 4.682398 3.856013 0.962220 1.563575 3.135273 3.673757 0.000000 3.116252 3.637497 3.344864 4.773559 3.061953 2.144403 0.961951 1.545219 3.492500 0.000000 3.728459 3.246545 3.309680 0.969426 2.794049 3.188300 4.235615 3.894537 3.472255 4.896437 0.000000 3.695818 3.345251 3.332405 1.522777 1.835023 2.315647 3.577817 3.432797 2.500213 4.210052 0.976101 0.000000 2.786068 1.817880 3.088181 2.989887 4.282028 4.012111 4.010434 3.401765 4.929887 4.864811 2.741568 3.092222 0.000000 2.950995 2.116839 2.969601 2.122247 3.612525 3.540469 3.931117 3.403987 4.281325 4.757366 1.763724 2.193340 0.983675 0.000000 3.153170 2.247280 3.609594 3.575552 4.185027 3.835217 3.752560 3.329485 4.689008 4.678431 3.149543 3.265689 0.961333 1.537408 0.000000 2.784639 3.074401 1.818103 2.014024 3.715556 3.735644 4.159494 3.508213 4.663813 4.343667 2.931075 3.082181 4.029702 3.502909 4.678027 0.000000 3.279226 3.649654 2.368093 2.301869 3.220551 3.348193 3.990311 3.541259 4.121921 4.046131 3.103860 2.992611 4.601054 3.980488 5.118113 0.984193 0.000000 3.421627 3.767835 2.461829 2.735203 4.621105 4.665438 5.020987 4.331647 5.555564 5.119848 3.698654 3.958115 4.744135 4.266839 5.473303 0.961565 1.554191 0.000000 4.497893 4.885232 3.756315 3.339418 2.742440 3.110608 4.128626 4.092977 3.380447 3.991541 3.819680 3.325953 5.719502 5.004630 6.021225 2.724144 1.748326 3.201642 0.000000 5.188689 5.466785 4.389726 3.398451 3.147451 3.732954 4.940027 4.895054 3.688280 4.885949 3.844521 3.453396 6.085285 5.273829 6.432871 3.071111 2.167199 3.429817 0.961546 0.000000 4.239072 4.511379 3.638368 3.065130 1.774885 2.231804 3.478576 3.578121 2.407974 3.474029 3.325939 2.645458 5.192540 4.469129 5.370601 2.945691 2.096215 3.645073 0.980643 1.535214 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:-1.4265,.2798,-1.6357;-2.0043,-.0045,-.8982;-.689,-.3596,-1.6082;-.0237,-1.6859,.6614;1.1221,1.0245,1.3757;.5973,1.592,.7557;-.299,2.4056,-.4103;-.7211,1.6584,-.9013;1.4008,1.5971,2.097;.3503,2.7652,-1.0222;-.3231,-1.3621,1.5247;.1453,-.5104,1.6146;-2.791,-.5538,.6459;-1.9418,-.8592,1.0374;-2.9851,.268,1.1053;.6226,-1.5643,-1.2423;1.4681,-1.1233,-.9989;.8554,-2.2595,-1.8644;2.8392,-.2757,-.3219;3.2645,-.9604,.2025;2.3292,.2503,.3299; 1.3338361 0.9700530 0.8900654 -19.12684 -19.12512 -19.12498 -19.12276 -19.12060 -19.11832 -19.11237 -1.02965 -1.01889 -1.01755 -1.01281 -1.00599 -0.99814 -0.99305 -0.54397 -0.53749 -0.53174 -0.53064 -0.52821 -0.52233 -0.52113 -0.43972 -0.42907 -0.40897 -0.40062 -0.39709 -0.38841 -0.37202 -0.32953 -0.32827 -0.32321 -0.32263 -0.32190 -0.31748 -0.31374 0.00743 0.04553 0.05135 0.06166 0.08175 0.09635 0.10337 0.11393 0.11809 0.14119 0.14339 0.15137 0.15146 0.15703 0.16547 0.17154 0.18091 0.19919 0.20008 0.20514 0.21075 0.21879 0.22729 0.23161 0.23908 0.24523 0.25324 0.26134 0.26749 0.27377 0.28076 0.28756 0.28973 0.30320 0.32787 0.35139 0.37531 0.40579 0.42605 0.44646 0.45764 0.49783 0.50845 0.51040 0.53840 0.54612 0.55330 0.55912 0.57356 0.58371 0.58985 0.61863 0.63840 0.65228 0.66301 0.66554 0.91403 0.92922 0.96207 0.96788 0.97013 0.97922 1.00950 1.01735 1.02508 1.03903 1.04206 1.04986 1.06029 1.07425 1.08290 1.09209 1.09778 1.10218 1.11277 1.12363 1.12655 1.22495 1.22686 1.24298 1.24787 1.26614 1.27342 1.31581 1.31768 1.34818 1.36386 1.38091 1.38669 1.41023 1.42015 1.42489 1.44258 1.47468 1.47803 1.49387 1.51981 1.54028 1.57865 1.60036 1.61118 1.64134 1.65264 1.66440 1.70097 1.70907 1.71961 1.74314 1.75437 1.80662 1.83105 1.85298 2.01611 2.02915 2.03770 2.06200 2.07205 2.17629 2.25824 2.29899 2.31599 2.33553 2.35391 2.38030 2.42395 2.46265 2.52130 2.57077 2.62350 2.63215 2.63745 2.69612 2.70312 2.72157 2.73010 2.74677 2.77434 2.79576 2.83086 2.86382 3.07181 3.07933 3.08444 3.09103 3.11269 3.11443 3.12575 3.13223 3.15375 3.16232 3.16649 3.17891 3.18837 3.19089 3.30714 3.31074 3.32120 3.33106 3.33614 3.36535 3.38333 3.67530 3.69699 3.71495 3.72288 3.73208 3.73595 3.76190 3.89915 3.91129 3.92382 3.92910 3.93116 3.95142 3.95565 4.99525 5.00135 5.01593 5.02584 5.03201 5.03824 5.06229 5.36871 5.39129 5.41140 5.44178 5.45583 5.47479 5.49630 5.65947 5.66758 5.68042 5.68779 5.69360 5.70436 5.73906 49.87612 49.88599 49.90492 49.91914 49.94063 49.94331 49.97806 1-A. 6.0463 1.1292 1.5493 6.3429 -53.4370 -43.4366 -48.0589 -5.9812 -0.5694 10.9405 -5.1262 4.8742 0.2519 -5.9812 -0.5694 10.9405 29.8525 -6.5923 9.2184 34.2650 3.4459 28.7687 20.6988 12.8629 -20.1899 -1.7471 -937.3504 -505.1650 -427.2020 -122.2961 35.1141 21.5578 39.4907 -16.8465 71.7431 -212.3070 -214.2971 -120.5758 30.5862 -4.8356 1.9275 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:-.4435,.3204,-2.1073;-.0043,-.5548,-2.1408;.1533,.8631,-1.5525;1.7271,-.0845,.1918;-.8085,-.6149,1.8274;-1.463,-.5931,1.0869;-2.4233,-.4125,-.3538;-1.756,-.0972,-1.0104;-1.2167,-1.1219,2.5396;-3.035,.3251,-.2386;1.6551,-.9948,.5371;.8261,-.9705,1.0566;.8847,-2.1549,-1.8467;1.1766,-1.8425,-.9586;.2278,-2.8392,-1.6688;1.2894,1.6742,-.368;.8313,1.9404,.4628;1.8795,2.4014,-.6;-.1035,2.0544,1.9686;.4942,2.2027,2.7118;-.374,1.1125,2.0413; 0.000000 0.979757 0.000000 0.978994 1.543123 0.000000 3.187641 2.942756 2.533259 0.000000 4.060708 4.049283 3.812252 3.063620 0.000000 3.475156 3.542247 3.420469 3.352108 0.988467 0.000000 2.744393 3.010889 3.115026 4.199001 2.721435 1.740870 0.000000 1.760704 2.134380 2.204855 3.684740 3.036239 2.174999 0.987918 0.000000 4.926623 4.868049 4.750034 3.905711 0.964872 1.565439 3.214199 3.734112 0.000000 3.195013 3.684838 3.490174 4.799027 3.179457 2.251935 0.965171 1.552427 3.621911 0.000000 3.623079 3.180961 3.173938 0.976271 2.806866 3.191595 4.215062 3.851779 3.503366 4.933675 0.000000 3.645266 3.329487 3.259131 1.531223 1.841837 2.320156 3.585974 3.420824 2.528896 4.273612 0.978647 0.000000 2.821160 1.853960 3.119225 3.025107 4.328594 4.068990 4.025851 3.450589 4.972144 4.909219 2.760726 3.136071 0.000000 2.936327 2.109562 2.952942 2.171817 3.634371 3.565409 3.920424 3.412983 4.299315 4.791040 1.784533 2.223500 0.985642 0.000000 3.259733 2.344199 3.704865 3.646650 4.271347 3.936716 3.827052 3.447814 4.769310 4.764900 3.210153 3.358234 0.965127 1.548580 0.000000 2.803674 3.128028 1.830735 1.896841 3.802763 3.851376 4.259017 3.581161 4.749024 4.531801 2.841949 3.039472 4.124538 3.567673 4.815567 0.000000 3.294614 3.701707 2.383612 2.230783 3.328783 3.474454 4.098259 3.607743 4.229123 4.248404 3.049596 2.970859 4.701889 4.055821 5.268071 0.985394 0.000000 3.463871 3.829002 2.500641 2.613379 4.713340 4.794242 5.147157 4.430322 5.644235 5.347311 3.588525 3.901702 4.827311 4.316560 5.597665 0.964787 1.562308 0.000000 4.442379 4.868717 3.726011 3.329087 2.764478 3.103997 4.106234 4.029193 3.413863 4.056559 3.799919 3.293264 5.766303 5.039046 6.106339 2.746682 1.775977 3.263456 0.000000 5.257936 5.603571 4.482777 3.619651 3.227783 3.779891 4.974940 4.920157 3.743040 4.968453 4.037477 3.594314 6.318276 5.504602 6.684435 3.224433 2.289224 3.595357 0.965222 0.000000 4.224047 4.517327 3.640825 3.044393 1.794056 2.237341 3.501700 3.561720 2.439516 3.591407 3.289520 2.597848 5.232232 4.487237 5.453708 2.981141 2.151701 3.703506 0.982656 1.546635 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:-1.3786,.049,-1.67;-1.9933,-.1057,-.9229;-.6658,-.6071,-1.5291;-.0558,-1.5825,.7279;1.1186,1.1835,1.3245;.6205,1.6996,.6444;-.292,2.3665,-.6798;-.6663,1.5562,-1.1033;1.3917,1.814,2.0018;.3164,2.7362,-1.3316;-.3509,-1.195,1.574;.145,-.3523,1.6173;-2.8501,-.424,.6901;-1.9943,-.6796,1.1071;-3.0783,.4261,1.0859;.6518,-1.7726,-1.0218;1.505,-1.3132,-.843;.8712,-2.5795,-1.5029;2.8308,-.2707,-.2867;3.4429,-.7843,.2549;2.3236,.2788,.3508; 1.3197588 0.9634170 0.8738280 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= 2.49D-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 2.37878735e+00 4.44242980e-01 6.09544661e-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 -0.002155550 0.000386358 -0.002288581 0.001039455 -0.001844072 -0.000392190 0.002254467 0.001963030 0.001741797 0.000041626 0.004160829 -0.001606462 0.002264681 0.000475511 0.000093449 -0.000663391 -0.000353258 -0.000235342 -0.000628702 -0.002653659 -0.000158011 0.000910774 0.000572542 -0.001345412 -0.001079914 -0.001354333 0.002089535 -0.002815487 0.002519983 0.000445761 0.002535340 -0.002498308 -0.000043568 -0.002678651 0.000572288 0.001861264 0.001911610 0.001210164 -0.002534263 0.000618807 0.000440659 0.001763042 -0.002732253 -0.003305979 0.000046711 -0.000198490 -0.003488972 -0.000967242 -0.000381766 0.000736400 0.001145352 0.001921299 0.002442345 -0.001104740 -0.002261775 0.001957231 -0.001655910 0.002813406 0.000884269 0.003163369 -0.000715485 -0.002823029 -0.000018560 0.004160829 0.001812435 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361243791235 -535.361244730421 -0.000000939186 -535.361244731112 -0.000000000690 -535.361244742316 -0.000000011205 -535.361244742551 -0.000000000234 -535.361244742559 -0.000000000008 -535.361244743 6 5.335127298821e+02 -2.046569562743e+03 5.873431025999e+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) PT4574.500S Mon Apr 24 16:38:50 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 -0.777989 0.389997 0.391910 0.321361 -0.782633 0.438050 -0.743641 0.425453 0.346950 0.312408 -0.684093 0.373058 -0.732676 0.414531 0.307959 -0.769122 0.410573 0.349966 -0.716864 0.311383 0.413419 -0.00000 -19.12945 -19.12822 -19.12538 -19.12348 -19.12080 -19.11553 -19.11354 -1.02785 -1.01802 -1.01529 -1.01051 -1.00535 -0.99686 -0.99257 -0.54549 -0.53968 -0.53116 -0.53000 -0.52783 -0.52160 -0.51854 -0.43969 -0.42604 -0.40664 -0.39874 -0.39505 -0.38834 -0.37082 -0.33117 -0.32943 -0.32383 -0.32253 -0.32199 -0.31569 -0.31400 0.00726 0.04497 0.05022 0.06116 0.08011 0.09719 0.10242 0.11457 0.11713 0.13877 0.14281 0.15109 0.15204 0.15706 0.16492 0.16623 0.18027 0.19284 0.20158 0.20858 0.20956 0.21458 0.22654 0.22813 0.23536 0.24697 0.25427 0.26283 0.26840 0.27177 0.27605 0.28265 0.28718 0.29218 0.32695 0.35163 0.37764 0.38685 0.41661 0.43043 0.45727 0.49734 0.51037 0.51349 0.53196 0.54277 0.54555 0.55680 0.57177 0.58597 0.58731 0.60556 0.63442 0.64409 0.65426 0.65843 0.92244 0.93732 0.95766 0.97075 0.98391 0.98727 1.01216 1.01817 1.03125 1.03332 1.04169 1.05031 1.06748 1.07079 1.07996 1.08599 1.09235 1.09950 1.10890 1.11376 1.12022 1.22108 1.23418 1.25001 1.25611 1.27114 1.27900 1.30724 1.31844 1.33513 1.34959 1.36969 1.37351 1.39921 1.41438 1.41479 1.43456 1.46645 1.47486 1.48852 1.52459 1.55302 1.57983 1.58549 1.60515 1.63038 1.64908 1.65899 1.68870 1.70780 1.71533 1.75062 1.76213 1.80409 1.83043 1.85068 2.01596 2.02996 2.03301 2.05105 2.06480 2.17870 2.23447 2.28987 2.30971 2.32571 2.35413 2.36273 2.40657 2.43955 2.51848 2.55506 2.58802 2.59004 2.60259 2.67886 2.69576 2.70692 2.72592 2.73300 2.76350 2.79225 2.80492 2.85768 3.06866 3.07663 3.08322 3.08963 3.10586 3.11384 3.12323 3.13372 3.14839 3.15421 3.15988 3.16794 3.17970 3.18447 3.30225 3.31253 3.31398 3.32196 3.32366 3.35930 3.38443 3.68779 3.69584 3.70906 3.71700 3.72648 3.73245 3.75055 3.89566 3.90501 3.91781 3.92103 3.92582 3.94334 3.95038 4.99399 5.00035 5.01520 5.02204 5.02480 5.03161 5.05870 5.34712 5.38015 5.40219 5.44179 5.44316 5.46634 5.48497 5.64733 5.65676 5.66752 5.67660 5.67956 5.70204 5.74694 49.86803 49.87703 49.89821 49.90957 49.93429 49.93750 49.96864 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 -0.767490 0.381688 0.392514 0.337267 -0.761726 0.419211 -0.732394 0.409905 0.350528 0.314411 -0.710348 0.376451 -0.727858 0.406617 0.309907 -0.761912 0.408109 0.353079 -0.725231 0.318644 0.408630 -0.00000 2.54388537e+00 5.84750544e-01 6.29766446e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4659 1.4863 1.6007 6.8249 -50.0968 -39.9155 -50.1402 -6.3171 0.2956 10.4385 -3.3793 6.8020 -3.4227 -6.3171 0.2956 10.4385 44.6042 -10.5451 9.1850 32.9538 5.8838 28.9380 20.2907 19.8323 -18.3423 -1.7250 -875.0384 -473.6481 -445.4545 -126.9100 45.5500 18.3816 50.1142 -14.5252 51.8779 -212.9398 -218.1520 -113.8748 31.5109 -7.8938 1.7731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3612447 7.765E-9 1.601E-5 -1.2254547,3.112722,-1.8872673,9.4018466,-1.6180664,-1.7687203 C01 [X(H14O7)] -0.5941889 0.9612035 2.4357584 0.000017389 0.000006483 -0.000008289 0.000000235 0.000014406 -0.000001707 -0.000013249 -0.000010603 0.000009077 -0.000006117 -0.000008619 0.000003862 -0.000009422 -0.000028112 0.000002158 0.000005369 0.000014233 0.000006950 -0.000011028 0.000035707 -0.000033073 -0.000003397 -0.000004083 0.000029635 0.000002722 0.000000822 -0.000012705 0.000006845 -0.000019199 0.000016627 -0.000003505 -0.000000939 -0.000006110 0.000005962 -0.000000018 -0.000003985 -0.000014239 -0.000004323 -0.000004651 -0.000008907 0.000004133 -0.000009158 0.000011003 0.000014045 -0.000003913 0.000007351 0.000042900 0.000029199 0.000002686 -0.000026014 -0.000010714 -0.000004104 -0.000025892 0.000001748 0.000008713 -0.000036216 0.000035142 -0.000005816 0.000000978 -0.000019857 0.000011511 0.000030309 -0.000020237 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:-.4435,.3204,-2.1073;-.0043,-.5548,-2.1408;.1533,.8631,-1.5525;1.7271,-.0845,.1918;-.8085,-.6149,1.8274;-1.463,-.5931,1.0869;-2.4233,-.4125,-.3538;-1.756,-.0972,-1.0104;-1.2167,-1.1219,2.5396;-3.035,.3251,-.2386;1.6551,-.9948,.5371;.8261,-.9705,1.0566;.8847,-2.1549,-1.8467;1.1766,-1.8425,-.9586;.2278,-2.8392,-1.6688;1.2894,1.6742,-.368;.8313,1.9404,.4628;1.8795,2.4014,-.6;-.1035,2.0544,1.9686;.4942,2.2027,2.7118;-.374,1.1125,2.0413; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF26 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:-.4435,.3204,-2.1073;-.0043,-.5548,-2.1408;.1533,.8631,-1.5525;1.7271,-.0845,.1918;-.8085,-.6149,1.8274;-1.463,-.5931,1.0869;-2.4233,-.4125,-.3538;-1.756,-.0972,-1.0104;-1.2167,-1.1219,2.5396;-3.035,.3251,-.2386;1.6551,-.9948,.5371;.8261,-.9705,1.0566;.8847,-2.1549,-1.8467;1.1766,-1.8425,-.9586;.2278,-2.8392,-1.6688;1.2894,1.6742,-.368;.8313,1.9404,.4628;1.8795,2.4014,-.6;-.1035,2.0544,1.9686;.4942,2.2027,2.7118;-.374,1.1125,2.0413; Optimization 7H2O-solo/ CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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/CONF26/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 2 3 4 5 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 16 11 6 9 12 21 7 8 10 12 14 14 15 17 18 19 20 21 0.9798 0.979 1.7607 1.854 1.8307 0.9763 0.9885 0.9649 1.8418 1.7941 1.7409 0.9879 0.9652 0.9786 1.7845 0.9856 0.9651 0.9854 0.9648 1.776 0.9652 0.9827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 9 9 12 6 6 8 4 4 12 2 2 14 3 3 17 17 17 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 12 21 12 21 21 8 10 10 12 14 14 14 15 15 17 18 18 20 21 21 103.9626 98.2585 103.4674 106.5251 106.1645 103.2016 125.6585 121.3584 91.1949 102.151 109.2701 105.2776 103.1213 99.5674 103.2682 90.6521 108.3502 105.085 112.1274 123.9106 106.4675 109.684 98.4038 105.1202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 5 1 5 11 16 5 1 1 5 1 5 11 16 5 2 3 6 8 12 14 17 21 2 3 6 8 12 14 17 21 13 16 7 7 11 13 19 19 13 16 7 7 11 13 19 19 4 5 13 11 1 1 7 1 4 5 13 11 1 1 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.7245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.4821 174.7987 174.1133 170.1617 170.8338 170.3933 168.8517 175.0976 175.4564 187.5827 183.1956 173.3971 176.2062 172.1739 181.5712 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 3 3 3 3 8 8 2 2 8 8 9 9 12 12 21 21 6 6 9 9 21 21 6 6 9 9 12 12 4 4 12 12 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 16 16 16 16 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 19 19 19 13 13 13 13 19 19 19 19 6 10 6 10 14 15 14 15 17 18 17 18 8 10 8 10 8 10 4 14 4 14 4 14 17 20 17 20 17 20 2 15 2 15 20 21 20 21 70.4499 -175.3457 -35.4514 78.753 29.6113 134.4629 -74.8094 30.0422 -116.8925 111.2074 -16.3569 -148.257 -165.5864 84.5528 -28.6929 -138.5538 64.5938 -45.267 74.3225 -26.824 -159.7603 99.0932 -28.8894 -130.0359 -72.7898 175.5083 167.9763 56.2744 33.4624 -78.2395 -34.5232 -142.1405 70.5735 -37.0438 161.2876 53.3619 -57.3867 -165.3124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00074 0.00079 0.00106 0.00157 0.00233 0.00271 0.00323 0.00369 0.00433 0.00586 0.00658 0.00741 0.00792 0.00856 0.00871 0.00906 0.00976 0.01097 0.01191 0.01223 0.01251 0.01308 0.01340 0.01460 0.01558 0.01591 0.01707 0.01779 0.01800 0.02010 0.02089 0.02214 0.02719 0.03056 0.04478 0.05205 0.05320 0.06255 0.06630 0.07102 0.08325 0.12785 0.42276 0.42324 0.43150 0.44826 0.45281 0.45882 0.46181 0.47203 0.47643 0.52626 0.52646 0.52694 0.52796 0.52851 Angle between quadratic step and forces= 73.17 degrees. 1 2 3 0.00122151 0.00000103 0.00000000 0.00000074 0.00000024 0.00000024 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 1.85147 1.85003 3.32725 3.50348 3.45959 1.84488 1.86793 1.82334 3.48057 3.39027 3.28977 1.86690 1.82391 1.84937 3.37228 1.86259 1.82383 1.86213 1.82318 3.35611 1.82401 1.85695 1.81449 1.71493 1.80585 1.85921 1.85292 1.80121 2.19315 2.11810 1.59165 1.78287 1.90712 1.83744 1.79981 1.73778 1.80237 1.58218 1.89107 1.83408 1.95699 2.16265 1.85821 1.91435 1.71747 1.83469 2.96225 3.02783 3.05081 3.03885 2.96988 2.98161 2.97392 2.94702 3.05603 3.06229 3.27394 3.19737 3.02635 3.07538 3.00500 3.16901 1.22958 -3.06036 -0.61874 1.37450 0.51682 2.34682 -1.30567 0.52433 -2.04016 1.94094 -0.28548 -2.58757 -2.89003 1.47572 -0.50079 -2.41822 1.12737 -0.79006 1.29717 -0.46817 -2.78834 1.72950 -0.50422 -2.26955 -1.27042 3.06320 2.93174 0.98217 0.58403 -1.36554 -0.60254 -2.48082 1.23174 -0.64654 2.81500 0.93134 -1.00159 -2.88525 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00073 -0.00005 -0.00008 0.00003 -0.00003 -0.00002 0.00002 0.00081 0.00024 -0.00009 -0.00004 -0.00002 -0.00024 0.00001 -0.00003 -0.00003 -0.00005 -0.00062 -0.00005 -0.00011 -0.00008 0.00013 -0.00035 -0.00004 0.00036 -0.00156 0.00052 0.00000 0.00037 -0.00045 -0.00095 0.00025 -0.00006 -0.00014 0.00009 -0.00001 0.00106 -0.00007 -0.00125 0.00085 0.00026 -0.00069 -0.00029 0.00014 -0.00045 0.00040 0.00006 0.00006 -0.00042 0.00043 -0.00024 0.00028 0.00049 0.00001 -0.00012 0.00089 -0.00015 0.00023 0.00018 -0.00043 0.00002 -0.00094 0.00015 -0.00081 -0.00019 -0.00026 0.00015 0.00008 -0.00111 -0.00090 -0.00100 -0.00079 -0.00136 -0.00118 -0.00041 -0.00023 -0.00028 -0.00010 -0.00012 0.00011 0.00072 0.00094 0.00142 0.00165 -0.00186 -0.00119 -0.00027 0.00041 -0.00144 -0.00076 0.00001 -0.00121 -0.00004 -0.00125 0.00204 0.00212 0.00217 0.00225 -0.00002 -0.00003 0.00073 -0.00005 -0.00008 0.00003 -0.00003 -0.00002 0.00002 0.00081 0.00024 -0.00009 -0.00004 -0.00002 -0.00024 0.00001 -0.00003 -0.00003 -0.00005 -0.00062 -0.00005 -0.00011 -0.00008 0.00013 -0.00035 -0.00004 0.00036 -0.00156 0.00052 0.00000 0.00037 -0.00045 -0.00095 0.00025 -0.00006 -0.00014 0.00009 -0.00001 0.00106 -0.00007 -0.00125 0.00085 0.00026 -0.00069 -0.00029 0.00014 -0.00045 0.00040 0.00006 0.00006 -0.00042 0.00043 -0.00024 0.00028 0.00049 0.00001 -0.00012 0.00089 -0.00015 0.00023 0.00018 -0.00043 0.00002 -0.00094 0.00015 -0.00081 -0.00019 -0.00026 0.00015 0.00008 -0.00111 -0.00090 -0.00100 -0.00079 -0.00136 -0.00118 -0.00041 -0.00023 -0.00028 -0.00010 -0.00012 0.00011 0.00072 0.00094 0.00142 0.00165 -0.00186 -0.00119 -0.00027 0.00041 -0.00144 -0.00076 0.00001 -0.00121 -0.00004 -0.00125 0.00204 0.00212 0.00217 0.00225 1.85145 1.85000 3.32798 3.50343 3.45951 1.84491 1.86790 1.82332 3.48058 3.39109 3.29001 1.86680 1.82387 1.84935 3.37204 1.86260 1.82380 1.86209 1.82313 3.35549 1.82396 1.85684 1.81441 1.71506 1.80550 1.85917 1.85328 1.79965 2.19368 2.11811 1.59203 1.78242 1.90618 1.83769 1.79975 1.73764 1.80246 1.58217 1.89213 1.83401 1.95574 2.16350 1.85847 1.91366 1.71718 1.83484 2.96180 3.02823 3.05087 3.03891 2.96946 2.98204 2.97368 2.94730 3.05652 3.06231 3.27382 3.19826 3.02619 3.07561 3.00518 3.16859 1.22961 -3.06130 -0.61859 1.37369 0.51663 2.34656 -1.30552 0.52442 -2.04126 1.94004 -0.28648 -2.58836 -2.89139 1.47455 -0.50120 -2.41845 1.12709 -0.79016 1.29705 -0.46806 -2.78763 1.73045 -0.50279 -2.26790 -1.27228 3.06201 2.93147 0.98258 0.58259 -1.36630 -0.60254 -2.48203 1.23170 -0.64778 2.81704 0.93346 -0.99942 -2.88300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000009 0.004482 0.001222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.279124e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.3621851552 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) -0.0182815334 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979757 0.000000 0.978994 1.543123 0.000000 3.187641 2.942756 2.533259 0.000000 4.060708 4.049283 3.812252 3.063620 0.000000 3.475156 3.542247 3.420469 3.352108 0.988467 0.000000 2.744393 3.010889 3.115026 4.199001 2.721435 1.740870 0.000000 1.760704 2.134380 2.204855 3.684740 3.036239 2.174999 0.987918 0.000000 4.926623 4.868049 4.750034 3.905711 0.964872 1.565439 3.214199 3.734112 0.000000 3.195013 3.684838 3.490174 4.799027 3.179457 2.251935 0.965171 1.552427 3.621911 0.000000 3.623079 3.180961 3.173938 0.976271 2.806866 3.191595 4.215062 3.851779 3.503366 4.933675 0.000000 3.645266 3.329487 3.259131 1.531223 1.841837 2.320156 3.585974 3.420824 2.528896 4.273612 0.978647 0.000000 2.821160 1.853960 3.119225 3.025107 4.328594 4.068990 4.025851 3.450589 4.972144 4.909219 2.760726 3.136071 0.000000 2.936327 2.109562 2.952942 2.171817 3.634371 3.565409 3.920424 3.412983 4.299315 4.791040 1.784533 2.223500 0.985642 0.000000 3.259733 2.344199 3.704865 3.646650 4.271347 3.936716 3.827052 3.447814 4.769310 4.764900 3.210153 3.358234 0.965127 1.548580 0.000000 2.803674 3.128028 1.830735 1.896841 3.802763 3.851376 4.259017 3.581161 4.749024 4.531801 2.841949 3.039472 4.124538 3.567673 4.815567 0.000000 3.294614 3.701707 2.383612 2.230783 3.328783 3.474454 4.098259 3.607743 4.229123 4.248404 3.049596 2.970859 4.701889 4.055821 5.268071 0.985394 0.000000 3.463871 3.829002 2.500641 2.613379 4.713340 4.794242 5.147157 4.430322 5.644235 5.347311 3.588525 3.901702 4.827311 4.316560 5.597665 0.964787 1.562308 0.000000 4.442379 4.868717 3.726011 3.329087 2.764478 3.103997 4.106234 4.029193 3.413863 4.056559 3.799919 3.293264 5.766303 5.039046 6.106339 2.746682 1.775977 3.263456 0.000000 5.257936 5.603571 4.482777 3.619651 3.227783 3.779891 4.974940 4.920157 3.743040 4.968453 4.037477 3.594314 6.318276 5.504602 6.684435 3.224433 2.289224 3.595357 0.965222 0.000000 4.224047 4.517327 3.640825 3.044393 1.794056 2.237341 3.501700 3.561720 2.439516 3.591407 3.289520 2.597848 5.232232 4.487237 5.453708 2.981141 2.151701 3.703506 0.982656 1.546635 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:-1.3786,.049,-1.67;-1.9933,-.1057,-.9229;-.6658,-.6071,-1.5291;-.0558,-1.5825,.7279;1.1186,1.1835,1.3245;.6205,1.6996,.6444;-.292,2.3665,-.6798;-.6663,1.5562,-1.1033;1.3917,1.814,2.0018;.3164,2.7362,-1.3316;-.3509,-1.195,1.574;.145,-.3523,1.6173;-2.8501,-.424,.6901;-1.9943,-.6796,1.1071;-3.0783,.4261,1.0859;.6518,-1.7726,-1.0218;1.505,-1.3132,-.843;.8712,-2.5795,-1.5029;2.8308,-.2707,-.2867;3.4429,-.7843,.2549;2.3236,.2788,.3508; 1.3197588 0.9634170 0.8738280 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= 2.49D-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 -535.361244742559 -535.361244743 1 5.335127276635e+02 -2.046569532269e+03 5.873430743438e+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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 2.99D+01 1.38D+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= 1.18D+00 1.45D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.09D-02 1.39D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.22D-05 6.78D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.01D-08 2.46D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.20D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.00D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.869 -0.677 76.288 0.394 1.383 74.129 71.729 -0.981 71.481 0.242 2.199 68.962 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1850.700S Mon Apr 24 16:42:52 2023 -19.12945 -19.12822 -19.12538 -19.12348 -19.12080 -19.11553 -19.11354 -1.02785 -1.01802 -1.01529 -1.01051 -1.00535 -0.99686 -0.99257 -0.54549 -0.53968 -0.53116 -0.53000 -0.52783 -0.52160 -0.51854 -0.43969 -0.42604 -0.40664 -0.39874 -0.39505 -0.38834 -0.37082 -0.33117 -0.32943 -0.32383 -0.32253 -0.32199 -0.31569 -0.31400 0.00726 0.04497 0.05022 0.06116 0.08011 0.09719 0.10242 0.11457 0.11713 0.13877 0.14281 0.15109 0.15204 0.15706 0.16492 0.16623 0.18027 0.19284 0.20158 0.20858 0.20956 0.21458 0.22654 0.22813 0.23536 0.24697 0.25427 0.26283 0.26840 0.27177 0.27605 0.28265 0.28718 0.29218 0.32695 0.35163 0.37764 0.38685 0.41661 0.43043 0.45727 0.49734 0.51037 0.51349 0.53196 0.54277 0.54555 0.55680 0.57177 0.58597 0.58731 0.60556 0.63442 0.64409 0.65426 0.65843 0.92244 0.93732 0.95766 0.97075 0.98391 0.98727 1.01216 1.01817 1.03125 1.03332 1.04169 1.05031 1.06748 1.07079 1.07996 1.08599 1.09235 1.09950 1.10890 1.11376 1.12022 1.22108 1.23418 1.25001 1.25611 1.27114 1.27900 1.30724 1.31844 1.33513 1.34959 1.36969 1.37351 1.39921 1.41438 1.41479 1.43456 1.46645 1.47486 1.48852 1.52459 1.55302 1.57983 1.58549 1.60515 1.63038 1.64908 1.65899 1.68870 1.70780 1.71533 1.75062 1.76213 1.80409 1.83043 1.85068 2.01596 2.02996 2.03301 2.05105 2.06480 2.17870 2.23447 2.28987 2.30971 2.32571 2.35413 2.36273 2.40657 2.43955 2.51848 2.55506 2.58802 2.59004 2.60259 2.67886 2.69576 2.70692 2.72592 2.73300 2.76350 2.79225 2.80492 2.85768 3.06866 3.07663 3.08322 3.08963 3.10586 3.11384 3.12323 3.13372 3.14839 3.15421 3.15988 3.16794 3.17970 3.18447 3.30225 3.31253 3.31398 3.32196 3.32366 3.35930 3.38443 3.68779 3.69584 3.70906 3.71700 3.72648 3.73245 3.75055 3.89566 3.90501 3.91781 3.92103 3.92582 3.94334 3.95038 4.99399 5.00035 5.01520 5.02204 5.02480 5.03161 5.05870 5.34712 5.38015 5.40219 5.44179 5.44316 5.46634 5.48497 5.64733 5.65676 5.66752 5.67660 5.67956 5.70204 5.74694 49.86803 49.87703 49.89821 49.90957 49.93429 49.93750 49.96864 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 -0.767490 0.381688 0.392513 0.337267 -0.761726 0.419211 -0.732394 0.409905 0.350528 0.314411 -0.710347 0.376451 -0.727858 0.406617 0.309907 -0.761912 0.408109 0.353079 -0.725231 0.318644 0.408630 -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 0.006711 0.008013 -0.008078 0.003370 -0.011334 -0.000724 0.002043 -0.00000 2.54388531e+00 5.84750478e-01 6.29766245e-01 7.78692407e+01 -6.76853626e-01 7.62881724e+01 3.93883307e-01 1.38320363e+00 7.41293919e+01 -18.8367 -11.2528 -0.0012 -0.0010 0.0002 2.4194 31.7729 40.8969 41.3433 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 31.2370 40.4760 41.2767 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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:-.4435,.3204,-2.1073;-.0043,-.5548,-2.1408;.1533,.8631,-1.5525;1.7271,-.0845,.1918;-.8085,-.6149,1.8274;-1.463,-.5931,1.0869;-2.4233,-.4125,-.3538;-1.756,-.0972,-1.0104;-1.2167,-1.1219,2.5396;-3.035,.3251,-.2386;1.6551,-.9948,.5371;.8261,-.9705,1.0566;.8847,-2.1549,-1.8467;1.1766,-1.8425,-.9586;.2278,-2.8392,-1.6688;1.2894,1.6742,-.368;.8313,1.9404,.4628;1.8795,2.4014,-.6;-.1035,2.0544,1.9686;.4942,2.2027,2.7118;-.374,1.1125,2.0413; 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:-.4435,.3204,-2.1073;-.0043,-.5548,-2.1408;.1533,.8631,-1.5525;1.7271,-.0845,.1918;-.8085,-.6149,1.8274;-1.463,-.5931,1.0869;-2.4233,-.4125,-.3538;-1.756,-.0972,-1.0104;-1.2167,-1.1219,2.5396;-3.035,.3251,-.2386;1.6551,-.9948,.5371;.8261,-.9705,1.0566;.8847,-2.1549,-1.8467;1.1766,-1.8425,-.9586;.2278,-2.8392,-1.6688;1.2894,1.6742,-.368;.8313,1.9404,.4628;1.8795,2.4014,-.6;-.1035,2.0544,1.9686;.4942,2.2027,2.7118;-.374,1.1125,2.0413; 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/ CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 35 390.3621851552 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) -0.0182815334 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979757 0.000000 0.978994 1.543123 0.000000 3.187641 2.942756 2.533259 0.000000 4.060708 4.049283 3.812252 3.063620 0.000000 3.475156 3.542247 3.420469 3.352108 0.988467 0.000000 2.744393 3.010889 3.115026 4.199001 2.721435 1.740870 0.000000 1.760704 2.134380 2.204855 3.684740 3.036239 2.174999 0.987918 0.000000 4.926623 4.868049 4.750034 3.905711 0.964872 1.565439 3.214199 3.734112 0.000000 3.195013 3.684838 3.490174 4.799027 3.179457 2.251935 0.965171 1.552427 3.621911 0.000000 3.623079 3.180961 3.173938 0.976271 2.806866 3.191595 4.215062 3.851779 3.503366 4.933675 0.000000 3.645266 3.329487 3.259131 1.531223 1.841837 2.320156 3.585974 3.420824 2.528896 4.273612 0.978647 0.000000 2.821160 1.853960 3.119225 3.025107 4.328594 4.068990 4.025851 3.450589 4.972144 4.909219 2.760726 3.136071 0.000000 2.936327 2.109562 2.952942 2.171817 3.634371 3.565409 3.920424 3.412983 4.299315 4.791040 1.784533 2.223500 0.985642 0.000000 3.259733 2.344199 3.704865 3.646650 4.271347 3.936716 3.827052 3.447814 4.769310 4.764900 3.210153 3.358234 0.965127 1.548580 0.000000 2.803674 3.128028 1.830735 1.896841 3.802763 3.851376 4.259017 3.581161 4.749024 4.531801 2.841949 3.039472 4.124538 3.567673 4.815567 0.000000 3.294614 3.701707 2.383612 2.230783 3.328783 3.474454 4.098259 3.607743 4.229123 4.248404 3.049596 2.970859 4.701889 4.055821 5.268071 0.985394 0.000000 3.463871 3.829002 2.500641 2.613379 4.713340 4.794242 5.147157 4.430322 5.644235 5.347311 3.588525 3.901702 4.827311 4.316560 5.597665 0.964787 1.562308 0.000000 4.442379 4.868717 3.726011 3.329087 2.764478 3.103997 4.106234 4.029193 3.413863 4.056559 3.799919 3.293264 5.766303 5.039046 6.106339 2.746682 1.775977 3.263456 0.000000 5.257936 5.603571 4.482777 3.619651 3.227783 3.779891 4.974940 4.920157 3.743040 4.968453 4.037477 3.594314 6.318276 5.504602 6.684435 3.224433 2.289224 3.595357 0.965222 0.000000 4.224047 4.517327 3.640825 3.044393 1.794056 2.237341 3.501700 3.561720 2.439516 3.591407 3.289520 2.597848 5.232232 4.487237 5.453708 2.981141 2.151701 3.703506 0.982656 1.546635 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:-1.3786,.049,-1.67;-1.9933,-.1057,-.9229;-.6658,-.6071,-1.5291;-.0558,-1.5825,.7279;1.1186,1.1835,1.3245;.6205,1.6996,.6444;-.292,2.3665,-.6798;-.6663,1.5562,-1.1033;1.3917,1.814,2.0018;.3164,2.7362,-1.3316;-.3509,-1.195,1.574;.145,-.3523,1.6173;-2.8501,-.424,.6901;-1.9943,-.6796,1.1071;-3.0783,.4261,1.0859;.6518,-1.7726,-1.0218;1.505,-1.3132,-.843;.8712,-2.5795,-1.5029;2.8308,-.2707,-.2867;3.4429,-.7843,.2549;2.3236,.2788,.3508; 1.3197588 0.9634170 0.8738280 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= 2.49D-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 -535.361244742558 -535.361244743 1 5.335127308844e+02 -2.046569533387e+03 5.873430722418e+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. PT47.500S Mon Apr 24 16:42:59 2023 -19.12945 -19.12822 -19.12538 -19.12348 -19.12080 -19.11553 -19.11354 -1.02785 -1.01802 -1.01529 -1.01051 -1.00535 -0.99686 -0.99257 -0.54549 -0.53968 -0.53116 -0.53000 -0.52783 -0.52160 -0.51854 -0.43969 -0.42604 -0.40664 -0.39874 -0.39505 -0.38834 -0.37082 -0.33117 -0.32943 -0.32383 -0.32253 -0.32199 -0.31569 -0.31400 0.00726 0.04497 0.05022 0.06116 0.08011 0.09719 0.10242 0.11457 0.11713 0.13877 0.14281 0.15109 0.15204 0.15706 0.16492 0.16623 0.18027 0.19284 0.20158 0.20858 0.20956 0.21458 0.22654 0.22813 0.23536 0.24697 0.25427 0.26283 0.26840 0.27177 0.27605 0.28265 0.28718 0.29218 0.32695 0.35163 0.37764 0.38685 0.41661 0.43043 0.45727 0.49734 0.51037 0.51349 0.53196 0.54277 0.54555 0.55680 0.57177 0.58597 0.58731 0.60556 0.63442 0.64409 0.65426 0.65843 0.92244 0.93732 0.95766 0.97075 0.98391 0.98727 1.01216 1.01817 1.03125 1.03332 1.04169 1.05031 1.06748 1.07079 1.07996 1.08599 1.09235 1.09950 1.10890 1.11376 1.12022 1.22108 1.23418 1.25001 1.25611 1.27114 1.27900 1.30724 1.31844 1.33513 1.34959 1.36969 1.37351 1.39921 1.41438 1.41479 1.43456 1.46645 1.47486 1.48852 1.52459 1.55302 1.57983 1.58549 1.60515 1.63038 1.64908 1.65899 1.68870 1.70780 1.71533 1.75062 1.76213 1.80409 1.83043 1.85068 2.01596 2.02996 2.03301 2.05105 2.06480 2.17870 2.23447 2.28987 2.30971 2.32571 2.35413 2.36273 2.40657 2.43955 2.51848 2.55506 2.58802 2.59004 2.60259 2.67886 2.69576 2.70692 2.72592 2.73300 2.76350 2.79225 2.80492 2.85768 3.06866 3.07663 3.08322 3.08963 3.10586 3.11384 3.12323 3.13372 3.14839 3.15421 3.15988 3.16794 3.17970 3.18447 3.30225 3.31253 3.31398 3.32196 3.32366 3.35930 3.38443 3.68779 3.69584 3.70906 3.71700 3.72648 3.73245 3.75055 3.89566 3.90501 3.91781 3.92103 3.92582 3.94334 3.95038 4.99399 5.00035 5.01520 5.02204 5.02480 5.03161 5.05870 5.34712 5.38015 5.40219 5.44179 5.44316 5.46634 5.48497 5.64733 5.65676 5.66752 5.67660 5.67956 5.70204 5.74694 49.86803 49.87703 49.89821 49.90957 49.93429 49.93750 49.96864 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 -0.767491 0.381688 0.392514 0.337267 -0.761726 0.419211 -0.732394 0.409905 0.350528 0.314411 -0.710348 0.376451 -0.727858 0.406617 0.309907 -0.761912 0.408109 0.353079 -0.725231 0.318644 0.408630 0.00000 6.4659 1.4863 1.6007 6.8249 -50.0968 -39.9155 -50.1402 -6.3171 0.2956 10.4385 -3.3793 6.8020 -3.4227 -6.3171 0.2956 10.4385 44.6042 -10.5451 9.1850 32.9538 5.8838 28.9380 20.2907 19.8323 -18.3423 -1.7250 -875.0384 -473.6482 -445.4545 -126.9100 45.5500 18.3816 50.1142 -14.5252 51.8779 -212.9398 -218.1520 -113.8748 31.5109 -7.8938 1.7731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612447 RMSD=1.831e-09 Dipole=-0.5941889,0.9612034,2.4357584 Quadrupole=-1.2254549,3.1127219,-1.887267,9.4018476,-1.6180666,-1.76872 PG=C01 [X(H14O7)] 0 -0.4434736199 0.3204055836 -2.1072690146 0 -0.0042718519 -0.5547520687 -2.140807929 0 0.1533225509 0.863103561 -1.5525236393 0 1.7271148697 -0.0845086968 0.1917836553 0 -0.8084972974 -0.6149369997 1.8273522186 0 -1.4629796478 -0.5930960361 1.0869185352 0 -2.4233443152 -0.4125492079 -0.353821076 0 -1.7559654119 -0.0971737183 -1.0104232468 0 -1.2167076719 -1.1219350273 2.5395987168 0 -3.0349937375 0.3251175314 -0.2385507033 0 1.6551294917 -0.9948233762 0.5371092441 0 0.8260787129 -0.9704740781 1.0565622342 0 0.8847130311 -2.1548619642 -1.8466645241 0 1.1765688785 -1.8424555463 -0.9585698206 0 0.2277945074 -2.8391865564 -1.6688191763 0 1.2894077583 1.6741932846 -0.3680255691 0 0.8312508232 1.9404332565 0.4627635432 0 1.8795022878 2.4013657093 -0.6000233971 0 -0.1034532419 2.0543907749 1.9685641903 0 0.4942476795 2.2027189881 2.711804155 0 -0.3740443672 1.1125263991 2.0412601251 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:-.4435,.3204,-2.1073;-.0043,-.5548,-2.1408;.1533,.8631,-1.5525;1.7271,-.0845,.1918;-.8085,-.6149,1.8274;-1.463,-.5931,1.0869;-2.4233,-.4125,-.3538;-1.756,-.0972,-1.0104;-1.2167,-1.1219,2.5396;-3.035,.3251,-.2386;1.6551,-.9948,.5371;.8261,-.9705,1.0566;.8847,-2.1549,-1.8467;1.1766,-1.8425,-.9586;.2278,-2.8392,-1.6688;1.2894,1.6742,-.368;.8313,1.9404,.4628;1.8795,2.4014,-.6;-.1035,2.0544,1.9686;.4942,2.2027,2.7118;-.374,1.1125,2.0413; 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/ CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 35 390.3621851552 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) -0.0182815334 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979757 0.000000 0.978994 1.543123 0.000000 3.187641 2.942756 2.533259 0.000000 4.060708 4.049283 3.812252 3.063620 0.000000 3.475156 3.542247 3.420469 3.352108 0.988467 0.000000 2.744393 3.010889 3.115026 4.199001 2.721435 1.740870 0.000000 1.760704 2.134380 2.204855 3.684740 3.036239 2.174999 0.987918 0.000000 4.926623 4.868049 4.750034 3.905711 0.964872 1.565439 3.214199 3.734112 0.000000 3.195013 3.684838 3.490174 4.799027 3.179457 2.251935 0.965171 1.552427 3.621911 0.000000 3.623079 3.180961 3.173938 0.976271 2.806866 3.191595 4.215062 3.851779 3.503366 4.933675 0.000000 3.645266 3.329487 3.259131 1.531223 1.841837 2.320156 3.585974 3.420824 2.528896 4.273612 0.978647 0.000000 2.821160 1.853960 3.119225 3.025107 4.328594 4.068990 4.025851 3.450589 4.972144 4.909219 2.760726 3.136071 0.000000 2.936327 2.109562 2.952942 2.171817 3.634371 3.565409 3.920424 3.412983 4.299315 4.791040 1.784533 2.223500 0.985642 0.000000 3.259733 2.344199 3.704865 3.646650 4.271347 3.936716 3.827052 3.447814 4.769310 4.764900 3.210153 3.358234 0.965127 1.548580 0.000000 2.803674 3.128028 1.830735 1.896841 3.802763 3.851376 4.259017 3.581161 4.749024 4.531801 2.841949 3.039472 4.124538 3.567673 4.815567 0.000000 3.294614 3.701707 2.383612 2.230783 3.328783 3.474454 4.098259 3.607743 4.229123 4.248404 3.049596 2.970859 4.701889 4.055821 5.268071 0.985394 0.000000 3.463871 3.829002 2.500641 2.613379 4.713340 4.794242 5.147157 4.430322 5.644235 5.347311 3.588525 3.901702 4.827311 4.316560 5.597665 0.964787 1.562308 0.000000 4.442379 4.868717 3.726011 3.329087 2.764478 3.103997 4.106234 4.029193 3.413863 4.056559 3.799919 3.293264 5.766303 5.039046 6.106339 2.746682 1.775977 3.263456 0.000000 5.257936 5.603571 4.482777 3.619651 3.227783 3.779891 4.974940 4.920157 3.743040 4.968453 4.037477 3.594314 6.318276 5.504602 6.684435 3.224433 2.289224 3.595357 0.965222 0.000000 4.224047 4.517327 3.640825 3.044393 1.794056 2.237341 3.501700 3.561720 2.439516 3.591407 3.289520 2.597848 5.232232 4.487237 5.453708 2.981141 2.151701 3.703506 0.982656 1.546635 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:-1.3786,.049,-1.67;-1.9933,-.1057,-.9229;-.6658,-.6071,-1.5291;-.0558,-1.5825,.7279;1.1186,1.1835,1.3245;.6205,1.6996,.6444;-.292,2.3665,-.6798;-.6663,1.5562,-1.1033;1.3917,1.814,2.0018;.3164,2.7362,-1.3316;-.3509,-1.195,1.574;.145,-.3523,1.6173;-2.8501,-.424,.6901;-1.9943,-.6796,1.1071;-3.0783,.4261,1.0859;.6518,-1.7726,-1.0218;1.505,-1.3132,-.843;.8712,-2.5795,-1.5029;2.8308,-.2707,-.2867;3.4429,-.7843,.2549;2.3236,.2788,.3508; 1.3197588 0.9634170 0.8738280 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= 2.49D-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 -535.361244742558 -535.361244743 1 5.335127308844e+02 -2.046569533387e+03 5.873430722418e+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 7.8552 157.84 0.0332 0.000 34 36 -0.10045 35 36 0.67410 35 37 0.10473 -535.072570369 2 Singlet-A 7.8834 157.27 0.0398 0.000 34 36 0.68086 3 Singlet-A 8.0144 154.70 0.0601 0.000 32 36 0.64834 32 37 -0.12559 33 36 -0.15733 4 Singlet-A 8.0344 154.32 0.0489 0.000 30 36 -0.11460 31 36 0.36267 32 36 0.15174 33 36 0.53513 5 Singlet-A 8.0591 153.84 0.0138 0.000 31 36 0.57467 33 36 -0.35680 6 Singlet-A 8.2054 151.10 0.1234 0.000 29 36 0.18755 29 38 0.10290 30 36 0.63872 7 Singlet-A 8.2669 149.98 0.1924 0.000 29 36 0.65295 30 36 -0.18010 8 Singlet-A 8.8757 139.69 0.0234 0.000 33 36 -0.14008 33 37 0.20375 35 36 -0.14002 35 37 0.58484 35 38 -0.12108 9 Singlet-A 9.0222 137.42 0.0250 0.000 34 37 0.66421 35 37 0.16130 10 Singlet-A 9.0861 136.45 0.0127 0.000 30 38 0.12048 31 37 -0.18059 32 36 0.15095 32 37 0.48654 32 38 0.13120 32 40 0.10120 33 37 -0.25745 33 38 -0.13806 34 38 -0.11761 11 Singlet-A 9.0964 136.30 0.0272 0.000 28 36 -0.10632 32 37 -0.22550 33 37 -0.33709 34 37 -0.10215 34 38 0.13281 35 37 0.21969 35 38 0.40549 12 Singlet-A 9.1344 135.73 0.0043 0.000 28 36 -0.11501 31 37 -0.14458 31 38 -0.13027 33 37 0.41486 33 38 -0.20128 35 37 -0.13684 35 38 0.38778 13 Singlet-A 9.1432 135.60 0.0119 0.000 32 37 0.17779 34 38 0.61602 14 Singlet-A 9.2020 134.74 0.0168 0.000 28 36 0.11357 29 37 0.15125 29 38 0.14397 30 36 -0.13183 30 37 -0.24325 30 38 -0.15124 31 37 0.15387 31 38 0.21367 32 37 0.16084 32 38 -0.16533 32 39 0.14587 33 38 0.20208 34 38 -0.12191 35 38 0.28770 15 Singlet-A 9.2323 134.29 0.0020 0.000 29 37 -0.10964 31 37 0.17405 31 38 0.30514 31 39 0.22231 32 38 0.37633 34 38 0.16298 35 38 0.18168 35 39 -0.10012 16 Singlet-A 9.2875 133.50 0.0202 0.000 28 36 0.15881 29 38 0.12317 30 37 0.17649 30 38 0.25521 31 37 0.33222 31 38 -0.14741 32 37 0.10449 32 38 -0.29012 33 38 -0.12641 34 38 0.13254 35 39 -0.16955 17 Singlet-A 9.3233 132.98 0.0377 0.000 28 36 -0.26997 30 37 -0.21677 30 38 -0.14890 31 37 0.43589 31 38 -0.20877 31 39 -0.11443 32 37 0.17433 32 38 0.15449 32 39 -0.10609 18 Singlet-A 9.3503 132.60 0.0409 0.000 28 36 0.38149 29 38 -0.23276 30 37 0.16205 31 37 0.19414 33 37 0.10250 34 39 0.17165 35 39 0.37336 19 Singlet-A 9.3751 132.25 0.0133 0.000 29 38 0.24558 30 37 -0.22080 30 38 0.19419 31 38 0.18997 31 39 0.11518 33 38 -0.18704 34 39 0.34853 35 39 0.28283 20 Singlet-A 9.4020 131.87 0.0161 0.000 28 36 0.31254 29 37 0.21820 30 37 -0.25858 31 38 -0.26076 32 37 -0.15939 32 38 0.28557 33 39 0.10156 34 39 0.13271 35 39 -0.20122 PT1620.700S Mon Apr 24 16:46:22 2023 -19.12945 -19.12822 -19.12538 -19.12348 -19.12080 -19.11553 -19.11354 -1.02785 -1.01802 -1.01529 -1.01051 -1.00535 -0.99686 -0.99257 -0.54549 -0.53968 -0.53116 -0.53000 -0.52783 -0.52160 -0.51854 -0.43969 -0.42604 -0.40664 -0.39874 -0.39505 -0.38834 -0.37082 -0.33117 -0.32943 -0.32383 -0.32253 -0.32199 -0.31569 -0.31400 0.00726 0.04497 0.05022 0.06116 0.08011 0.09719 0.10242 0.11457 0.11713 0.13877 0.14281 0.15109 0.15204 0.15706 0.16492 0.16623 0.18027 0.19284 0.20158 0.20858 0.20956 0.21458 0.22654 0.22813 0.23536 0.24697 0.25427 0.26283 0.26840 0.27177 0.27605 0.28265 0.28718 0.29218 0.32695 0.35163 0.37764 0.38685 0.41661 0.43043 0.45727 0.49734 0.51037 0.51349 0.53196 0.54277 0.54555 0.55680 0.57177 0.58597 0.58731 0.60556 0.63442 0.64409 0.65426 0.65843 0.92244 0.93732 0.95766 0.97075 0.98391 0.98727 1.01216 1.01817 1.03125 1.03332 1.04169 1.05031 1.06748 1.07079 1.07996 1.08599 1.09235 1.09950 1.10890 1.11376 1.12022 1.22108 1.23418 1.25001 1.25611 1.27114 1.27900 1.30724 1.31844 1.33513 1.34959 1.36969 1.37351 1.39921 1.41438 1.41479 1.43456 1.46645 1.47486 1.48852 1.52459 1.55302 1.57983 1.58549 1.60515 1.63038 1.64908 1.65899 1.68870 1.70780 1.71533 1.75062 1.76213 1.80409 1.83043 1.85068 2.01596 2.02996 2.03301 2.05105 2.06480 2.17870 2.23447 2.28987 2.30971 2.32571 2.35413 2.36273 2.40657 2.43955 2.51848 2.55506 2.58802 2.59004 2.60259 2.67886 2.69576 2.70692 2.72592 2.73300 2.76350 2.79225 2.80492 2.85768 3.06866 3.07663 3.08322 3.08963 3.10586 3.11384 3.12323 3.13372 3.14839 3.15421 3.15988 3.16794 3.17970 3.18447 3.30225 3.31253 3.31398 3.32196 3.32366 3.35930 3.38443 3.68779 3.69584 3.70906 3.71700 3.72648 3.73245 3.75055 3.89566 3.90501 3.91781 3.92103 3.92582 3.94334 3.95038 4.99399 5.00035 5.01520 5.02204 5.02480 5.03161 5.05870 5.34712 5.38015 5.40219 5.44179 5.44316 5.46634 5.48497 5.64733 5.65676 5.66752 5.67660 5.67956 5.70204 5.74694 49.86803 49.87703 49.89821 49.90957 49.93429 49.93750 49.96864 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 -0.767491 0.381688 0.392514 0.337267 -0.761726 0.419211 -0.732394 0.409905 0.350528 0.314411 -0.710348 0.376451 -0.727858 0.406617 0.309907 -0.761912 0.408109 0.353079 -0.725231 0.318644 0.408630 -0.00000 6.4659 1.4863 1.6007 6.8249 -50.0968 -39.9155 -50.1402 -6.3171 0.2956 10.4385 -3.3793 6.8020 -3.4227 -6.3171 0.2956 10.4385 44.6042 -10.5451 9.1850 32.9538 5.8838 28.9380 20.2907 19.8323 -18.3423 -1.7250 -875.0384 -473.6482 -445.4545 -126.9100 45.5500 18.3816 50.1142 -14.5252 51.8779 -212.9398 -218.1520 -113.8748 31.5109 -7.8938 1.7731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612447 RMSD=1.831e-09 PG=C01 [X(H14O7)] 0 -0.4434736199 0.3204055836 -2.1072690146 0 -0.0042718519 -0.5547520687 -2.140807929 0 0.1533225509 0.863103561 -1.5525236393 0 1.7271148697 -0.0845086968 0.1917836553 0 -0.8084972974 -0.6149369997 1.8273522186 0 -1.4629796478 -0.5930960361 1.0869185352 0 -2.4233443152 -0.4125492079 -0.353821076 0 -1.7559654119 -0.0971737183 -1.0104232468 0 -1.2167076719 -1.1219350273 2.5395987168 0 -3.0349937375 0.3251175314 -0.2385507033 0 1.6551294917 -0.9948233762 0.5371092441 0 0.8260787129 -0.9704740781 1.0565622342 0 0.8847130311 -2.1548619642 -1.8466645241 0 1.1765688785 -1.8424555463 -0.9585698206 0 0.2277945074 -2.8391865564 -1.6688191763 0 1.2894077583 1.6741932846 -0.3680255691 0 0.8312508232 1.9404332565 0.4627635432 0 1.8795022878 2.4013657093 -0.6000233971 0 -0.1034532419 2.0543907749 1.9685641903 0 0.4942476795 2.2027189881 2.711804155 0 -0.3740443672 1.1125263991 2.0412601251 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:-.4435,.3204,-2.1073;-.0043,-.5548,-2.1408;.1533,.8631,-1.5525;1.7271,-.0845,.1918;-.8085,-.6149,1.8274;-1.463,-.5931,1.0869;-2.4233,-.4125,-.3538;-1.756,-.0972,-1.0104;-1.2167,-1.1219,2.5396;-3.035,.3251,-.2386;1.6551,-.9948,.5371;.8261,-.9705,1.0566;.8847,-2.1549,-1.8467;1.1766,-1.8425,-.9586;.2278,-2.8392,-1.6688;1.2894,1.6742,-.368;.8313,1.9404,.4628;1.8795,2.4014,-.6;-.1035,2.0544,1.9686;.4942,2.2027,2.7118;-.374,1.1125,2.0413; 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/ CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 35 390.3621851552 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) -0.0182815334 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979757 0.000000 0.978994 1.543123 0.000000 3.187641 2.942756 2.533259 0.000000 4.060708 4.049283 3.812252 3.063620 0.000000 3.475156 3.542247 3.420469 3.352108 0.988467 0.000000 2.744393 3.010889 3.115026 4.199001 2.721435 1.740870 0.000000 1.760704 2.134380 2.204855 3.684740 3.036239 2.174999 0.987918 0.000000 4.926623 4.868049 4.750034 3.905711 0.964872 1.565439 3.214199 3.734112 0.000000 3.195013 3.684838 3.490174 4.799027 3.179457 2.251935 0.965171 1.552427 3.621911 0.000000 3.623079 3.180961 3.173938 0.976271 2.806866 3.191595 4.215062 3.851779 3.503366 4.933675 0.000000 3.645266 3.329487 3.259131 1.531223 1.841837 2.320156 3.585974 3.420824 2.528896 4.273612 0.978647 0.000000 2.821160 1.853960 3.119225 3.025107 4.328594 4.068990 4.025851 3.450589 4.972144 4.909219 2.760726 3.136071 0.000000 2.936327 2.109562 2.952942 2.171817 3.634371 3.565409 3.920424 3.412983 4.299315 4.791040 1.784533 2.223500 0.985642 0.000000 3.259733 2.344199 3.704865 3.646650 4.271347 3.936716 3.827052 3.447814 4.769310 4.764900 3.210153 3.358234 0.965127 1.548580 0.000000 2.803674 3.128028 1.830735 1.896841 3.802763 3.851376 4.259017 3.581161 4.749024 4.531801 2.841949 3.039472 4.124538 3.567673 4.815567 0.000000 3.294614 3.701707 2.383612 2.230783 3.328783 3.474454 4.098259 3.607743 4.229123 4.248404 3.049596 2.970859 4.701889 4.055821 5.268071 0.985394 0.000000 3.463871 3.829002 2.500641 2.613379 4.713340 4.794242 5.147157 4.430322 5.644235 5.347311 3.588525 3.901702 4.827311 4.316560 5.597665 0.964787 1.562308 0.000000 4.442379 4.868717 3.726011 3.329087 2.764478 3.103997 4.106234 4.029193 3.413863 4.056559 3.799919 3.293264 5.766303 5.039046 6.106339 2.746682 1.775977 3.263456 0.000000 5.257936 5.603571 4.482777 3.619651 3.227783 3.779891 4.974940 4.920157 3.743040 4.968453 4.037477 3.594314 6.318276 5.504602 6.684435 3.224433 2.289224 3.595357 0.965222 0.000000 4.224047 4.517327 3.640825 3.044393 1.794056 2.237341 3.501700 3.561720 2.439516 3.591407 3.289520 2.597848 5.232232 4.487237 5.453708 2.981141 2.151701 3.703506 0.982656 1.546635 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:-1.3786,.049,-1.67;-1.9933,-.1057,-.9229;-.6658,-.6071,-1.5291;-.0558,-1.5825,.7279;1.1186,1.1835,1.3245;.6205,1.6996,.6444;-.292,2.3665,-.6798;-.6663,1.5562,-1.1033;1.3917,1.814,2.0018;.3164,2.7362,-1.3316;-.3509,-1.195,1.574;.145,-.3523,1.6173;-2.8501,-.424,.6901;-1.9943,-.6796,1.1071;-3.0783,.4261,1.0859;.6518,-1.7726,-1.0218;1.505,-1.3132,-.843;.8712,-2.5795,-1.5029;2.8308,-.2707,-.2867;3.4429,-.7843,.2549;2.3236,.2788,.3508; 1.3197588 0.9634170 0.8738280 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= 1.55D-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 -535.366773545219 -535.380137296159 -0.013363750940 -535.380198018948 -0.000060722789 -535.380209307797 -0.000011288849 -535.380215630797 -0.000006323000 -535.380215676966 -0.000000046169 -535.380215689278 -0.000000012311 -535.380215689485 -0.000000000208 -535.380215689 8 5.334656741163e+02 -2.046708372139e+03 5.875099968144e+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. PT514.600S Mon Apr 24 16:47:27 2023 -19.12915 -19.12793 -19.12521 -19.12318 -19.12053 -19.11549 -19.11337 -1.02690 -1.01711 -1.01416 -1.00943 -1.00427 -0.99580 -0.99144 -0.54443 -0.53864 -0.52999 -0.52876 -0.52675 -0.52054 -0.51746 -0.43978 -0.42605 -0.40683 -0.39895 -0.39530 -0.38844 -0.37109 -0.33145 -0.32972 -0.32399 -0.32275 -0.32222 -0.31594 -0.31424 0.00621 0.04356 0.04832 0.05939 0.07856 0.09575 0.10076 0.11370 0.11622 0.13803 0.14178 0.14920 0.15070 0.15564 0.16319 0.16417 0.17773 0.18970 0.19800 0.20435 0.20614 0.21279 0.22329 0.22522 0.23292 0.24168 0.25084 0.25845 0.26456 0.27003 0.27280 0.28040 0.28424 0.29050 0.31838 0.33316 0.36278 0.37728 0.39317 0.41361 0.44188 0.47910 0.48598 0.48749 0.50102 0.50618 0.51620 0.51851 0.53611 0.54266 0.54911 0.55643 0.56764 0.58150 0.58728 0.59962 0.62783 0.63476 0.63891 0.66338 0.68054 0.68378 0.70997 0.71342 0.72434 0.73721 0.74194 0.76309 0.77068 0.78183 0.81398 0.82169 0.83590 0.84049 0.85387 0.86629 0.86920 0.88236 0.88599 0.89970 0.90831 0.92089 0.93274 0.93916 0.95055 0.95291 0.96534 0.96971 0.97982 0.98849 1.00200 1.00620 1.02688 1.03886 1.04621 1.05000 1.05887 1.06526 1.06662 1.07600 1.08767 1.10009 1.10168 1.12676 1.14095 1.15099 1.17159 1.17431 1.18355 1.19836 1.22149 1.22683 1.24181 1.26106 1.28106 1.28994 1.29942 1.30670 1.33138 1.34696 1.35287 1.35968 1.37457 1.38993 1.40789 1.41321 1.42311 1.45962 1.47955 1.50023 1.50537 1.53092 1.54409 1.56403 1.57014 1.58371 1.59090 1.59776 1.62091 1.63902 1.65811 1.69449 1.72666 1.74211 1.77845 1.82060 1.85961 1.86806 1.92287 1.97579 2.04418 2.06475 2.06937 2.13518 2.17688 2.20231 2.21738 2.23374 2.29243 2.31253 2.34849 2.67977 2.69366 2.70958 2.72737 2.73965 2.75225 2.78023 2.80000 2.82321 2.84602 2.85829 2.89563 2.95778 3.00164 3.08407 3.11984 3.14385 3.15044 3.16428 3.17430 3.20766 3.22233 3.25541 3.26046 3.26715 3.27684 3.29718 3.31803 3.33552 3.33812 3.36085 3.40696 3.41132 3.42378 3.43470 3.44346 3.46116 3.46743 3.47827 3.48439 3.48841 3.49775 3.51545 3.53055 3.55166 3.56430 3.57396 3.60376 3.63124 3.80369 3.82670 3.83781 3.85902 3.86603 3.93636 3.98505 4.01806 4.03167 4.04464 4.05919 4.06143 4.10587 4.13502 4.14243 4.15740 4.17131 4.18793 4.19394 4.22354 4.23759 4.32967 4.33965 4.34597 4.35746 4.37416 4.38771 4.41988 4.63491 4.63890 4.64536 4.65013 4.65524 4.73572 4.76624 4.83999 4.85561 4.85803 4.86162 4.88900 4.89342 4.89984 5.01488 5.01969 5.02102 5.03939 5.05902 5.14374 5.15196 5.16075 5.18110 5.18438 5.19790 5.21072 5.24727 5.25655 5.27837 5.29272 5.30251 5.30301 5.30979 5.32279 5.34373 5.35620 5.35686 5.37803 5.38971 5.39569 5.41023 5.41561 5.42665 5.43383 5.44830 5.45766 5.48193 5.51402 5.53513 5.55360 5.57806 5.58646 5.59882 5.59960 5.60377 5.61021 5.62466 5.66977 5.69880 5.71532 5.72187 5.74232 5.76186 5.78540 5.79137 5.83598 5.85271 5.88403 5.90981 5.94011 6.92985 6.93916 6.94787 6.97081 6.98813 6.99971 7.00452 7.01070 7.03695 7.04352 7.07661 7.08655 7.10664 7.16006 14.35494 14.36568 14.37469 14.37606 14.37982 14.38525 14.38970 14.39158 14.40143 14.40304 14.40695 14.41529 14.44426 14.45165 14.45606 14.46185 14.47042 14.47760 14.48352 14.49850 14.51146 14.66460 14.67023 14.67620 14.68592 14.68655 14.69048 14.70388 15.05808 15.06169 15.06721 15.06980 15.07079 15.08375 15.09352 50.00689 50.01129 50.01578 50.02772 50.04343 50.07412 50.07897 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 -0.840059 0.416239 0.418228 0.353161 -0.750692 0.468865 -0.800665 0.497338 0.308440 0.294333 -0.769767 0.401032 -0.773504 0.477075 0.284460 -0.728748 0.450151 0.305428 -0.774258 0.292103 0.470839 -0.00000 6.2271 1.4374 1.5072 6.5662 -49.4240 -39.5591 -49.5310 -6.0619 0.2763 10.1763 -3.2526 6.6123 -3.3597 -6.0619 0.2763 10.1763 42.3508 -10.0944 8.8665 31.6812 5.3516 27.4289 19.9733 19.1903 -17.6744 -1.4800 -863.9049 -469.5180 -439.8668 -123.1263 43.5225 17.9317 49.3495 -12.7877 50.1471 -211.8572 -216.6044 -113.3747 30.5137 -8.3353 2.1999 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3802157 RMSD=8.137e-09 Dipole=-0.5787275,0.9347222,2.3377271 Quadrupole=-1.1952707,3.0173653,-1.8220946,9.1210221,-1.6363512,-1.7106174 PG=C01 [X(H14O7)] 0 -0.4434736199 0.3204055836 -2.1072690146 0 -0.0042718519 -0.5547520687 -2.140807929 0 0.1533225509 0.863103561 -1.5525236393 0 1.7271148697 -0.0845086968 0.1917836553 0 -0.8084972974 -0.6149369997 1.8273522186 0 -1.4629796478 -0.5930960361 1.0869185352 0 -2.4233443152 -0.4125492079 -0.353821076 0 -1.7559654119 -0.0971737183 -1.0104232468 0 -1.2167076719 -1.1219350273 2.5395987168 0 -3.0349937375 0.3251175314 -0.2385507033 0 1.6551294917 -0.9948233762 0.5371092441 0 0.8260787129 -0.9704740781 1.0565622342 0 0.8847130311 -2.1548619642 -1.8466645241 0 1.1765688785 -1.8424555463 -0.9585698206 0 0.2277945074 -2.8391865564 -1.6688191763 0 1.2894077583 1.6741932846 -0.3680255691 0 0.8312508232 1.9404332565 0.4627635432 0 1.8795022878 2.4013657093 -0.6000233971 0 -0.1034532419 2.0543907749 1.9685641903 0 0.4942476795 2.2027189881 2.711804155 0 -0.3740443672 1.1125263991 2.0412601251