Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF31 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:-.8055,1.9719,-.6903;-.2098,2.1247,.0727;-.2442,1.5162,-1.3488;1.5913,.4117,-1.9454;-.4413,-1.8138,-1.3242;-1.1016,-1.3458,-.764;-1.9494,-.2519,.2769;-2.9103,-.2187,.2393;-.8887,-2.5826,-1.6909;-1.6267,.6119,-.0853;.7645,.4278,-2.4372;.3325,-.4125,-2.1934;1.6877,-1.9027,.4456;1.7666,-2.7908,.8067;.9687,-1.9698,-.2133;.1751,-.3952,2.2137;.7661,-.9348,1.648;-.6671,-.4014,1.7314;.819,2.1782,1.5556;.2961,2.7219,2.1526;.6367,1.2546,1.8423; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071440/Gau-934.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071440/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF3 #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/ CONF31 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 R23 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 13 13 13 16 16 16 19 19 2 3 10 19 11 11 6 9 12 15 7 8 10 18 12 14 15 17 17 18 21 20 21 0.98 0.9779 1.7 1.8056 1.8403 0.9621 0.9843 0.9621 1.8215 1.8018 1.7317 0.9622 0.9907 1.9449 0.9758 0.962 0.9776 1.7977 0.98 0.9705 1.753 0.962 0.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 6 9 9 12 6 6 6 8 8 10 3 3 4 14 14 15 17 17 18 7 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 3 10 10 9 12 15 12 15 15 8 10 18 10 18 18 4 12 12 15 17 17 18 21 21 16 20 21 21 104.3631 98.1243 98.2908 106.5545 100.9947 102.43 129.082 121.9835 91.6247 119.1634 99.8822 94.4829 106.3159 133.6516 97.2167 100.2936 96.8263 103.7858 104.4751 106.7445 96.3593 103.4684 103.7161 97.4284 160.6166 102.5199 96.0821 104.4115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 5 5 13 16 1 1 5 1 5 5 13 16 2 3 6 10 12 15 17 21 2 3 6 10 12 15 17 21 19 11 7 7 11 13 16 19 19 11 7 7 11 13 16 19 4 6 3 12 10 2 1 1 4 6 3 12 10 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.87 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.7176 168.651 173.0233 169.5405 170.3451 174.2778 173.6831 188.0761 182.8023 188.2258 172.7173 170.1666 177.8914 175.1411 178.9508 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 3 3 3 2 2 10 10 3 3 10 10 9 9 9 12 12 12 15 15 15 6 6 9 9 15 15 6 6 9 9 12 12 6 8 10 14 14 15 15 17 21 17 17 18 18 1 1 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 5 5 5 7 7 7 13 13 13 13 16 16 16 16 16 16 7 7 7 7 7 7 11 11 11 11 19 19 19 19 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 18 18 18 16 16 16 16 18 18 19 19 19 19 6 8 18 6 8 18 4 12 4 12 20 21 20 21 8 10 18 8 10 18 8 10 18 3 4 3 4 3 4 14 17 14 17 14 17 16 16 16 18 21 18 21 7 7 2 20 2 20 -105.1335 130.0376 -10.326 0.0471 -124.7819 94.8546 -3.3109 101.4502 -102.3797 2.3813 173.2193 -81.1608 -87.4298 18.1901 -23.3702 -137.6189 124.9308 113.9957 -0.253 -97.7033 -153.832 91.9193 -5.5311 5.7275 106.1694 127.8126 -131.7456 -96.6403 3.8016 103.9933 -4.1365 -14.2088 -122.3386 -154.8226 97.0476 53.7023 -167.6771 -46.8686 -102.5753 157.5416 3.9602 -95.923 -49.0565 57.0311 80.7956 -175.69 -24.4549 79.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 391.6396336326 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= 2.96D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 54 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00047 0.00083 0.00120 0.00238 0.00384 0.00484 0.00632 0.00661 0.00892 0.00896 0.01259 0.01437 0.02151 0.02224 0.02620 0.02920 0.03368 0.03815 0.04097 0.04210 0.04292 0.04684 0.04929 0.05086 0.05254 0.05409 0.05755 0.05847 0.06033 0.06224 0.06600 0.06665 0.06703 0.07189 0.07555 0.07715 0.07812 0.08269 0.09172 0.09830 0.10774 0.13050 0.43280 0.44922 0.45670 0.48339 0.48903 0.49339 0.51231 0.51938 0.53288 0.54588 0.55005 0.55150 0.55355 0.59558 -1.35300398e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.85444 1.85261 3.32697 3.44283 3.47124 1.82389 1.86005 1.82400 3.42840 3.40273 3.36534 1.82318 1.86859 3.51676 1.85372 1.82356 1.85497 3.47024 1.85293 1.84662 3.35981 1.82354 1.86318 1.82857 1.70963 1.71295 1.85632 1.74121 1.81575 2.04671 2.08721 1.86908 2.13828 1.76358 1.59611 1.86435 2.26541 1.75174 1.91225 1.69970 1.83251 1.83493 1.91144 1.65420 1.81176 1.85230 1.70326 2.89324 1.95224 1.70730 1.83662 3.12043 2.98924 2.92995 2.98005 2.97474 2.94574 3.00117 3.01085 3.29095 3.12847 3.31746 2.95832 3.13042 3.10614 3.05046 3.17329 -1.72354 2.29263 -0.12085 0.11523 -2.15179 1.71792 -0.40859 1.47501 -2.13547 -0.25186 2.85224 -1.53055 -1.70094 0.19945 -0.16063 -2.21541 2.31813 1.97915 -0.07563 -1.82527 -2.42139 1.80701 0.05737 0.31323 2.25068 2.28319 -2.06254 -1.55316 0.38430 1.69637 -0.22873 -0.36752 -2.29262 -2.78168 1.57641 1.01129 -2.89596 -0.76032 -1.70501 2.82999 0.16049 -1.58770 -1.07128 0.82665 1.58811 -2.70182 -0.26020 1.73306 0.00004 0.00009 0.00002 0.00005 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00007 -0.00000 -0.00009 -0.00006 0.00004 0.00006 -0.00006 0.00003 0.00006 0.00007 -0.00002 0.00003 0.00002 -0.00003 -0.00001 0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00004 -0.00008 0.00001 0.00005 0.00003 -0.00003 0.00002 -0.00001 -0.00003 -0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00007 0.00008 -0.00006 -0.00009 -0.00005 0.00009 0.00000 0.00005 -0.00007 -0.00004 0.00012 0.00005 0.00002 -0.00005 -0.00007 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00005 -0.00005 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00006 0.00006 -0.00002 -0.00007 0.00000 -0.00001 -0.00007 0.00001 0.00001 -0.00005 0.00003 -0.00001 0.00001 -0.00005 -0.00003 -0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00005 -0.00000 0.00008 0.00005 0.00004 -0.00005 0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00006 -0.00004 -0.00002 0.00004 -0.00012 -0.00003 0.00003 0.00001 -0.00007 0.00003 0.00003 0.00006 -0.00001 0.00002 0.00008 0.00000 0.00003 -0.00015 -0.00013 -0.00015 -0.00013 -0.00007 -0.00003 -0.00007 -0.00004 -0.00002 -0.00008 -0.00005 -0.00010 -0.00016 -0.00014 -0.00003 -0.00009 -0.00007 0.00017 0.00020 0.00012 0.00016 0.00015 0.00019 0.00008 0.00005 0.00010 0.00007 0.00007 0.00004 0.00012 0.00012 0.00009 0.00002 0.00005 -0.00000 0.00002 -0.00011 -0.00012 0.00004 0.00008 0.00005 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00005 -0.00000 0.00008 0.00005 0.00004 -0.00005 0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00006 -0.00004 -0.00002 0.00004 -0.00012 -0.00003 0.00003 0.00001 -0.00007 0.00003 0.00003 0.00006 -0.00001 0.00002 0.00008 0.00000 0.00003 -0.00015 -0.00013 -0.00015 -0.00013 -0.00007 -0.00003 -0.00007 -0.00004 -0.00002 -0.00008 -0.00005 -0.00010 -0.00016 -0.00014 -0.00003 -0.00009 -0.00007 0.00017 0.00020 0.00012 0.00016 0.00015 0.00019 0.00008 0.00005 0.00010 0.00007 0.00007 0.00004 0.00012 0.00012 0.00009 0.00002 0.00005 -0.00000 0.00002 -0.00011 -0.00012 0.00004 0.00008 0.00005 0.00009 1.85443 1.85261 3.32696 3.44283 3.47123 1.82389 1.86005 1.82400 3.42842 3.40273 3.36533 1.82318 1.86859 3.51675 1.85372 1.82357 1.85497 3.47027 1.85293 1.84662 3.35982 1.82354 1.86318 1.82858 1.70964 1.71295 1.85632 1.74118 1.81576 2.04665 2.08721 1.86916 2.13833 1.76362 1.59607 1.86436 2.26538 1.75172 1.91228 1.69970 1.83251 1.83492 1.91148 1.65418 1.81175 1.85229 1.70324 2.89328 1.95227 1.70734 1.83664 3.12045 2.98922 2.92994 2.98003 2.97474 2.94581 3.00113 3.01084 3.29099 3.12835 3.31743 2.95835 3.13043 3.10607 3.05050 3.17332 -1.72348 2.29262 -0.12083 0.11530 -2.15178 1.71795 -0.40875 1.47488 -2.13563 -0.25200 2.85217 -1.53059 -1.70101 0.19942 -0.16064 -2.21548 2.31808 1.97905 -0.07579 -1.82541 -2.42142 1.80692 0.05730 0.31339 2.25088 2.28331 -2.06238 -1.55300 0.38449 1.69645 -0.22868 -0.36742 -2.29255 -2.78161 1.57645 1.01141 -2.89584 -0.76023 -1.70499 2.83004 0.16049 -1.58767 -1.07139 0.82653 1.58815 -2.70174 -0.26015 1.73315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000040 0.000592 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.247699e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 13 13 13 16 16 16 19 19 2 3 10 19 11 11 6 9 12 15 7 8 10 18 12 14 15 17 17 18 21 20 21 0.9813 0.9804 1.7606 1.8219 1.8369 0.9652 0.9843 0.9652 1.8142 1.8006 1.7809 0.9648 0.9888 1.861 0.9809 0.965 0.9816 1.8364 0.9805 0.9772 1.7779 0.965 0.986 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 6 9 9 12 6 6 6 8 8 10 3 3 4 14 14 15 17 17 18 7 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 3 10 10 9 12 15 12 15 15 8 10 18 10 18 18 4 12 12 15 17 17 18 21 21 16 20 21 21 104.7693 97.9548 98.1447 106.3596 99.7641 104.0349 117.2676 119.5886 107.0905 122.5144 101.0457 91.4505 106.8194 129.7983 100.3672 109.5638 97.3855 104.9948 105.134 109.5172 94.7788 103.8061 106.1289 97.5894 165.7702 111.8553 97.8212 105.2306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 5 5 13 16 1 1 5 1 5 5 13 2 3 6 10 12 15 17 21 2 3 6 10 12 15 17 19 11 7 7 11 13 16 19 19 11 7 7 11 13 16 4 6 3 12 10 2 1 1 4 6 3 12 10 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.7874 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.2711 167.874 170.7441 170.4401 168.7787 171.9544 172.5092 188.5578 179.2481 190.0767 169.4993 179.3599 177.9688 174.7787 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 3 3 3 2 2 10 10 3 3 10 10 9 9 9 12 12 12 15 15 15 6 6 9 9 15 15 6 6 9 9 12 12 6 8 10 14 14 15 15 17 21 17 17 18 1 1 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 5 5 5 7 7 7 13 13 13 13 16 16 16 16 16 7 7 7 7 7 7 11 11 11 11 19 19 19 19 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 18 18 18 16 16 16 16 18 18 19 19 19 6 8 18 6 8 18 4 12 4 12 20 21 20 21 8 10 18 8 10 18 8 10 18 3 4 3 4 3 4 14 17 14 17 14 17 16 16 16 18 21 18 21 7 7 2 20 2 -98.7516 131.358 -6.9242 6.6021 -123.2883 98.4294 -23.4108 84.5121 -122.3535 -14.4306 163.4213 -87.6941 -97.4569 11.4277 -9.2032 -126.9335 132.8192 113.3972 -4.3331 -104.5804 -138.7356 103.5341 3.2868 17.9467 128.9547 130.8171 -118.1749 -88.9892 22.0187 97.1948 -13.1054 -21.0571 -131.3573 -159.3784 90.3214 57.9425 -165.9262 -43.5632 -97.6897 162.1465 9.1954 -90.9683 -61.3799 47.3637 90.9922 -154.8028 -14.9082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0184735369 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:-.8055,1.9719,-.6903;-.2098,2.1247,.0727;-.2442,1.5162,-1.3488;1.5913,.4117,-1.9454;-.4413,-1.8138,-1.3242;-1.1016,-1.3458,-.764;-1.9494,-.2519,.2769;-2.9103,-.2187,.2393;-.8887,-2.5826,-1.6909;-1.6267,.6119,-.0853;.7645,.4278,-2.4372;.3325,-.4125,-2.1934;1.6877,-1.9027,.4456;1.7666,-2.7908,.8067;.9687,-1.9698,-.2133;.1751,-.3952,2.2137;.7661,-.9348,1.648;-.6671,-.4014,1.7314;.819,2.1782,1.5556;.2961,2.7219,2.1526;.6367,1.2546,1.8424; 0.000000 0.980009 0.000000 0.977884 1.546653 0.000000 3.123155 3.201725 2.223767 0.000000 3.855601 4.185311 3.335920 3.077379 0.000000 3.331614 3.679615 3.044311 3.425785 0.984299 0.000000 2.681270 2.952373 2.945631 4.232687 2.697637 1.731675 0.000000 3.176949 3.579415 3.555273 5.043298 3.329374 2.355478 0.962158 0.000000 4.663811 5.072465 4.163235 3.896292 0.962112 1.560179 3.229410 3.660649 0.000000 1.699966 2.078745 2.079799 3.722379 2.970605 2.137546 0.990722 1.562966 3.650731 0.000000 2.810767 3.182449 1.840276 0.962150 2.778064 3.070405 3.897876 4.591926 3.514661 3.359085 0.000000 3.039629 3.444781 2.183066 1.524947 1.821492 2.229474 3.366731 4.058459 2.540302 3.054862 0.975840 0.000000 4.745362 4.467603 4.317544 3.329056 2.769979 3.090861 3.997754 4.900969 3.415351 4.194112 3.820231 3.319868 0.000000 5.616063 5.348617 5.219238 4.226227 3.220279 3.575181 4.531632 5.367576 3.651272 4.887669 4.678340 4.088231 0.961994 0.000000 4.348808 4.270342 3.861718 3.009838 1.801829 2.231352 3.421558 4.279947 2.451265 3.663102 3.276560 2.598179 0.977555 1.533353 0.000000 3.872703 3.328982 4.064573 4.467063 3.861198 3.376393 2.878431 3.667239 4.600180 3.089663 4.759749 4.409885 2.772428 3.201795 2.999923 0.000000 4.047962 3.576931 4.001098 3.925083 3.326271 3.078078 3.117700 4.001545 4.074453 3.334946 4.306401 3.900842 1.797721 2.270182 2.139327 0.980005 0.000000 3.393608 3.056474 3.652950 4.390951 3.373813 2.703295 1.944896 2.700328 4.064320 2.290908 4.484898 4.050091 3.074381 3.533707 2.986252 0.970465 1.531416 0.000000 2.779530 1.805638 3.162986 3.996777 5.081150 4.635499 3.899370 4.624446 6.010114 3.335758 4.359954 4.582959 4.317486 5.113778 4.511970 2.733205 3.114865 2.982281 0.000000 3.139835 2.222344 3.742450 4.879395 5.762354 5.196748 4.171884 4.752779 6.656873 3.627309 5.152522 5.358505 5.122212 5.862095 5.297379 3.120058 3.721144 3.295491 0.961978 0.000000 3.001482 2.146020 3.320861 3.996097 4.539213 4.071470 3.377674 4.161933 5.434598 3.041703 4.360532 4.377091 3.608872 4.326089 3.838359 1.752996 2.201840 2.110614 0.984132 1.537908 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:-1.2279,-1.8757,.1794;-1.766,-1.1832,-.258;-.4397,-1.9675,-.3921;.9093,-1.2661,-2.0148;2.2168,-.1845,.5524;1.4708,-.2064,1.1942;-.0738,-.254,1.9757;-.1347,-.595,2.8733;3.0261,-.1856,1.0727;-.5373,-.9106,1.3964;1.1378,-1.9107,-1.338;1.6457,-1.3925,-.6855;1.3697,1.8932,-1.0719;1.8769,2.685,-.869;1.7702,1.1971,-.5146;-.9757,1.9822,.4037;-.1729,2.0178,-.1572;-.7358,1.3527,1.1022;-2.6231,.2568,-.9303;-3.4437,.2643,-.4283;-2.0588,.9304,-.4871; 1.2184355 1.0692902 0.8651369 -19.12984 -19.12655 -19.12435 -19.12411 -19.12038 -19.11520 -19.11307 -1.03076 -1.01816 -1.01743 -1.01366 -1.00661 -1.00046 -0.99121 -0.55125 -0.53698 -0.53118 -0.52820 -0.52705 -0.52318 -0.52142 -0.43778 -0.42010 -0.41146 -0.40311 -0.39832 -0.39021 -0.37525 -0.33225 -0.32558 -0.32372 -0.32326 -0.32057 -0.31682 -0.31484 0.00712 0.04687 0.05311 0.05743 0.07967 0.09742 0.10802 0.11132 0.11385 0.13081 0.14277 0.15057 0.15687 0.16231 0.16525 0.17634 0.18303 0.19147 0.19505 0.20085 0.21422 0.21919 0.22757 0.23178 0.24417 0.24931 0.26634 0.26856 0.27083 0.27280 0.27842 0.28931 0.29193 0.29761 0.31881 0.34384 0.37688 0.39703 0.44273 0.46571 0.47032 0.47843 0.51398 0.52315 0.52686 0.53655 0.54985 0.55635 0.57230 0.58928 0.60788 0.61607 0.63006 0.63329 0.65988 0.67717 0.92463 0.93082 0.94550 0.96567 0.98179 0.98456 0.99664 1.00622 1.02466 1.03112 1.03760 1.04816 1.05832 1.06386 1.08280 1.08874 1.09211 1.09932 1.11041 1.12854 1.15235 1.20011 1.22430 1.26029 1.26914 1.27958 1.29102 1.30249 1.31807 1.32128 1.34221 1.35845 1.38579 1.39890 1.41583 1.43324 1.45525 1.47758 1.48231 1.50606 1.52517 1.55861 1.57272 1.58474 1.60440 1.61876 1.63307 1.66016 1.68636 1.70473 1.71965 1.75638 1.77632 1.78500 1.82640 1.84651 2.03037 2.03530 2.04563 2.05110 2.05928 2.20448 2.24474 2.29333 2.31310 2.32688 2.35863 2.39922 2.42033 2.47393 2.54367 2.56940 2.61170 2.62459 2.63347 2.68170 2.70547 2.71699 2.73790 2.76612 2.78240 2.80861 2.82649 2.85479 3.06581 3.07658 3.08928 3.09863 3.11047 3.11735 3.12331 3.12754 3.14042 3.14556 3.15607 3.17978 3.19749 3.21833 3.28512 3.30532 3.32962 3.33958 3.34909 3.35824 3.39258 3.67848 3.69282 3.70727 3.71770 3.73382 3.74641 3.77268 3.89991 3.91280 3.91441 3.92406 3.94240 3.95061 3.97483 5.00426 5.01107 5.01769 5.02142 5.03033 5.04763 5.06555 5.36115 5.39045 5.40067 5.42088 5.47094 5.47811 5.50362 5.63801 5.66341 5.66948 5.68678 5.70065 5.73081 5.75357 49.88138 49.89533 49.90262 49.92330 49.92768 49.93872 49.98166 1-A. 4.4872 1.9896 5.2360 7.1770 -36.4633 -62.3697 -43.1307 6.1468 2.2576 -4.0513 10.8579 -15.0485 4.1905 6.1468 2.2576 -4.0513 14.5945 38.0074 38.0893 27.0757 17.2615 28.7454 10.8624 -12.3001 4.8879 -6.8197 -526.6567 -725.8468 -290.3334 19.1700 21.8055 73.8428 -52.2251 -3.0469 -15.5037 -251.2449 -211.0157 -193.2881 -10.8043 19.6955 6.5676 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:-.8622,2.0446,-.6911;-.2379,2.1608,.0571;-.3331,1.6103,-1.3929;1.4988,.6578,-2.5019;-.2334,-1.7549,-1.2693;-.9649,-1.3433,-.7551;-1.949,-.2695,.2695;-2.913,-.3045,.2816;-.6271,-2.4812,-1.7684;-1.6993,.617,-.0905;.5456,.5572,-2.6148;.3322,-.3105,-2.21;1.67,-2.1202,.7093;1.6414,-3.0221,1.0515;1.0262,-2.1067,-.0315;.0587,-.4062,2.2429;.6777,-1.0204,1.7946;-.734,-.4158,1.6716;.8659,2.1262,1.5061;.5814,2.7455,2.1893;.6156,1.2346,1.8442; 0.000000 0.981326 0.000000 0.980360 1.553903 0.000000 3.282776 3.438550 2.343728 0.000000 3.894358 4.134257 3.369009 3.215789 0.000000 3.390068 3.669735 3.087068 3.622929 0.984299 0.000000 2.731079 2.979762 2.984715 4.519731 2.741831 1.780863 0.000000 3.266533 3.644744 3.623086 5.304584 3.419002 2.439126 0.964785 0.000000 4.658226 5.003230 4.119275 3.861503 0.965218 1.560669 3.285188 3.763852 0.000000 1.760557 2.130905 2.133007 4.005603 3.027299 2.196360 0.988818 1.568649 3.682971 0.000000 2.809793 3.213174 1.836899 0.965159 2.786285 3.058113 3.902029 4.592841 3.365098 3.378709 0.000000 3.046309 3.401742 2.190821 1.543925 1.814233 2.205898 3.369521 4.091465 2.414050 3.078936 0.980945 0.000000 5.071426 4.732134 4.727502 4.249548 2.769715 3.113073 4.088524 4.948199 3.397952 4.414169 4.413960 3.686127 0.000000 5.914026 5.602028 5.597595 5.117468 3.241375 3.588174 4.591172 5.359183 3.659277 5.070237 5.239665 4.438955 0.964988 0.000000 4.608052 4.451645 4.185370 3.737452 1.800646 2.251847 3.509625 4.343215 2.427000 3.853613 3.741767 2.907554 0.981607 1.545755 0.000000 3.932263 3.384534 4.176018 5.071394 3.773575 3.303690 2.818451 3.562060 4.568020 3.095517 4.976218 4.462338 2.808281 3.281340 3.000124 0.000000 4.236058 3.738615 4.254742 4.685113 3.279794 3.050214 3.128785 3.961735 4.065911 3.447459 4.685010 4.081703 1.836373 2.342548 2.153174 0.980528 0.000000 3.413532 3.080825 3.695556 4.853439 3.269917 2.608168 1.860991 2.587004 4.013828 2.259059 4.577916 4.026734 3.100079 3.580426 2.976198 0.977188 1.540661 0.000000 2.796531 1.821868 3.179305 4.315152 4.896372 4.528003 3.897697 4.657050 5.846373 3.377458 4.421108 4.475661 4.394793 5.226191 4.506384 2.758189 3.165421 3.008172 0.000000 3.297220 2.357819 3.867422 5.216026 5.734032 5.270572 4.379284 5.015217 6.666503 3.863851 5.279115 5.362320 5.201058 5.973515 5.354749 3.195164 3.787728 3.462959 0.964977 0.000000 3.044304 2.186364 3.394154 4.472277 4.399039 3.987484 3.364322 4.154693 5.329383 3.079479 4.510728 4.347878 3.695223 4.449663 3.853676 1.777936 2.256341 2.138895 0.985952 1.550216 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:-1.991,-1.194,.2497;-2.1367,-.3621,-.2499;-1.3339,-1.6922,-.2805;.1462,-2.2309,-2.016;1.8964,-1.0084,.3889;1.261,-.7295,1.087;-.1609,-.1169,1.967;-.3093,-.2983,2.9029;2.6218,-1.4539,.8439;-.8947,-.5562,1.4706;.0881,-2.5201,-1.097;.8015,-2.0332,-.6321;2.205,1.3524,-1.0262;2.9983,1.8225,-.7417;2.2208,.5025,-.5352;-.0517,2.2234,.4003;.7444,2.0176,-.1338;-.0754,1.5102,1.0679;-2.1888,1.2694,-1.0591;-2.9746,1.77,-.8079;-1.4458,1.6882,-.5646; 1.1287318 1.0968972 0.8095258 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= 3.18D-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 1.76539739e+00 7.82768845e-01 2.06000950e+00 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 -0.001561238 0.001589648 -0.000707617 0.001302783 0.000839057 0.001429775 0.001177949 -0.000870802 -0.001946398 0.003694751 0.000467817 0.001038925 0.002663613 0.000595113 -0.000299723 -0.001810693 0.000578763 0.001062540 0.001367246 -0.001276656 0.002136679 -0.002792645 -0.000199509 0.000124495 -0.000763329 -0.002190695 -0.001467988 -0.000292798 0.001006354 -0.000247497 -0.001505097 0.002364295 -0.002247977 -0.001363724 -0.002913929 0.001138034 0.001956006 0.002057891 0.000789845 0.001158932 -0.003038704 0.001572040 -0.002451750 0.000153967 -0.003013373 0.001142746 0.000828608 0.002542186 0.001455960 -0.001317120 -0.000719370 -0.003684059 -0.000117559 -0.002211476 0.001510472 0.000968736 -0.002288071 -0.001005865 0.002626931 0.002354899 -0.000199259 -0.002152206 0.000960069 0.003694751 0.001727023 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361031862663 -535.361031981549 -0.000000118887 -535.361031982209 -0.000000000660 -535.361031982703 -0.000000000494 -535.361031982753 -0.000000000050 -535.361031983 5 5.335122099541e+02 -2.038699949335e+03 5.834560350956e+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) PT14264.800S Mon Apr 24 16:44:22 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 -0.815124 0.413633 0.405923 0.296712 -0.758032 0.409419 -0.773852 0.354259 0.356885 0.418185 -0.671402 0.379800 -0.749631 0.322973 0.413440 -0.747160 0.408583 0.356667 -0.755566 0.315071 0.419216 -0.00000 -19.13327 -19.12984 -19.12367 -19.12344 -19.12090 -19.11375 -19.11222 -1.02997 -1.01736 -1.01399 -1.01207 -1.00568 -0.99781 -0.98995 -0.55049 -0.53754 -0.53232 -0.52893 -0.52811 -0.52046 -0.51988 -0.43631 -0.41800 -0.41119 -0.40218 -0.39431 -0.38923 -0.37319 -0.33343 -0.32724 -0.32302 -0.32155 -0.32107 -0.31621 -0.31475 0.00718 0.04695 0.05243 0.05533 0.08028 0.09659 0.10744 0.11307 0.11385 0.12362 0.14480 0.14906 0.15395 0.16224 0.16464 0.16928 0.17705 0.18748 0.19244 0.20870 0.21496 0.22332 0.22551 0.22993 0.23967 0.24760 0.25921 0.26708 0.27134 0.27468 0.27538 0.28106 0.28645 0.29286 0.31386 0.34560 0.36429 0.39171 0.41868 0.44914 0.46042 0.47213 0.49658 0.51832 0.52308 0.53880 0.54576 0.56805 0.57710 0.58982 0.60519 0.61496 0.61752 0.63467 0.64398 0.67731 0.92496 0.93765 0.96925 0.97803 0.98148 0.98794 0.99846 1.00423 1.00679 1.02387 1.03581 1.04247 1.05148 1.06526 1.07910 1.08824 1.09197 1.10946 1.12554 1.12688 1.13388 1.20319 1.23335 1.24854 1.26300 1.26929 1.29159 1.30061 1.31004 1.31679 1.33902 1.34848 1.37318 1.38177 1.40371 1.40597 1.44208 1.45430 1.47009 1.48650 1.49613 1.54647 1.57614 1.58078 1.60372 1.61980 1.62274 1.64755 1.68631 1.69455 1.73749 1.76710 1.77363 1.78143 1.80887 1.84252 2.01960 2.03091 2.03445 2.03685 2.05334 2.20437 2.25334 2.28339 2.30045 2.33254 2.36018 2.37285 2.39043 2.44076 2.54433 2.57641 2.57914 2.59319 2.59528 2.67856 2.69031 2.71113 2.72057 2.75179 2.76379 2.78711 2.79432 2.84089 3.06764 3.07439 3.08732 3.08838 3.09957 3.10424 3.11035 3.13137 3.13251 3.14926 3.15112 3.17187 3.18890 3.20855 3.27896 3.29850 3.31786 3.32865 3.34268 3.34642 3.38338 3.68088 3.68800 3.70853 3.71328 3.72490 3.74373 3.75752 3.89651 3.90435 3.90563 3.91626 3.93367 3.93526 3.95882 4.99749 5.00204 5.01087 5.01979 5.03295 5.04649 5.06859 5.34247 5.37437 5.39061 5.41811 5.44793 5.45882 5.49018 5.63992 5.64944 5.65841 5.66633 5.68710 5.72230 5.74048 49.87068 49.88632 49.89766 49.91025 49.91871 49.92727 49.96531 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 -0.809960 0.410283 0.408095 0.309124 -0.715424 0.395345 -0.768269 0.359324 0.337901 0.412292 -0.716875 0.401967 -0.748839 0.321142 0.412261 -0.764392 0.401339 0.374358 -0.753753 0.321082 0.412999 -0.00000 1.99781238e+00 -1.85979577e-01 1.64775437e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0779 -0.4727 4.1882 6.5992 -36.0317 -60.8177 -40.8677 -8.4203 3.2088 -0.5836 9.8740 -14.9120 5.0380 -8.4203 3.2088 -0.5836 47.0006 14.3302 34.8757 16.2526 30.1795 11.8521 1.4380 -24.2740 0.7564 -5.6927 -567.5283 -920.4903 -253.3431 -73.6667 39.6838 -20.3568 -47.5610 -9.5087 24.2903 -183.2212 -207.4050 -184.0453 -12.6868 12.3349 -8.0394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.361032 5.026E-9 7.31E-5 2.0775689,5.7220319,-7.7996008,3.3371567,-3.028941,8.4398956 C01 [X(H14O7)] -1.2489867 -2.2558194 -0.3037242 -0.000116826 -0.000053467 -0.000097518 -0.000033037 0.000031830 0.000008194 0.000146266 0.000049621 -0.000034172 -0.000005204 0.000054984 -0.000034541 0.000061881 0.000050639 -0.000041591 -0.000002211 0.000096654 0.000039328 -0.000082627 -0.000066418 -0.000167417 0.000003376 0.000010278 -0.000027076 -0.000049051 -0.000035115 0.000056989 0.000068406 -0.000011760 0.000279353 -0.000023123 -0.000030858 0.000075328 0.000043159 -0.000100727 -0.000022094 0.000000496 0.000078056 -0.000010236 -0.000015148 -0.000073907 -0.000022905 0.000012239 -0.000074002 0.000037903 -0.000048311 0.000024081 0.000166887 0.000036762 0.000082202 -0.000110213 -0.000053574 0.000016005 -0.000116975 0.000000023 0.000049553 0.000037813 -0.000017821 -0.000005995 0.000041733 0.000074325 -0.000091654 -0.000058788 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:-.8622,2.0446,-.6911;-.2379,2.1608,.0571;-.3331,1.6103,-1.3929;1.4988,.6578,-2.5019;-.2334,-1.7549,-1.2693;-.9649,-1.3433,-.7551;-1.949,-.2695,.2695;-2.913,-.3045,.2816;-.6271,-2.4812,-1.7684;-1.6993,.617,-.0905;.5456,.5572,-2.6148;.3322,-.3105,-2.21;1.67,-2.1203,.7093;1.6414,-3.0221,1.0515;1.0262,-2.1067,-.0315;.0587,-.4062,2.2429;.6777,-1.0204,1.7946;-.734,-.4158,1.6716;.8659,2.1262,1.5061;.5814,2.7455,2.1893;.6156,1.2346,1.8442; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF31 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:-.8622,2.0446,-.6911;-.2379,2.1608,.0571;-.3331,1.6103,-1.3929;1.4988,.6578,-2.5019;-.2334,-1.7549,-1.2693;-.9649,-1.3433,-.7551;-1.949,-.2695,.2695;-2.913,-.3045,.2816;-.6271,-2.4812,-1.7684;-1.6993,.617,-.0905;.5456,.5572,-2.6148;.3322,-.3105,-2.21;1.67,-2.1202,.7093;1.6414,-3.0221,1.0515;1.0262,-2.1067,-.0315;.0587,-.4062,2.2429;.6777,-1.0204,1.7946;-.734,-.4158,1.6716;.8659,2.1262,1.5061;.5814,2.7455,2.1893;.6156,1.2346,1.8442; Optimization 7H2O-solo/ CONF31 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/CONF31/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 13 13 13 16 16 16 19 19 2 3 10 19 11 11 6 9 12 15 7 8 10 18 12 14 15 17 17 18 21 20 21 0.9813 0.9804 1.7606 1.8219 1.8369 0.9652 0.9843 0.9652 1.8142 1.8006 1.7809 0.9648 0.9888 1.861 0.9809 0.965 0.9816 1.8364 0.9805 0.9772 1.7779 0.965 0.986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 6 9 9 12 6 6 6 8 8 10 3 3 4 14 14 15 17 17 18 7 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 3 10 10 9 12 15 12 15 15 8 10 18 10 18 18 4 12 12 15 17 17 18 21 21 16 20 21 21 104.7693 97.9548 98.1447 106.3596 99.7641 104.0349 117.2676 119.5886 107.0905 122.5144 101.0457 91.4505 106.8194 129.7983 100.3672 109.5638 97.3855 104.9948 105.134 109.5172 94.7788 103.8061 106.1289 97.5894 165.7702 111.8553 97.8212 105.2306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 5 5 13 16 1 1 5 1 5 5 13 16 2 3 6 10 12 15 17 21 2 3 6 10 12 15 17 21 19 11 7 7 11 13 16 19 19 11 7 7 11 13 16 19 4 6 3 12 10 2 1 1 4 6 3 12 10 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.7874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.2711 167.874 170.7441 170.4401 168.7787 171.9544 172.5092 188.5578 179.2481 190.0767 169.4993 179.3599 177.9688 174.7787 181.8159 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 3 3 3 2 2 10 10 3 3 10 10 9 9 9 12 12 12 15 15 15 6 6 9 9 15 15 6 6 9 9 12 12 6 8 10 14 14 15 15 17 21 17 17 18 18 1 1 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 5 5 5 7 7 7 13 13 13 13 16 16 16 16 16 16 7 7 7 7 7 7 11 11 11 11 19 19 19 19 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 18 18 18 16 16 16 16 18 18 19 19 19 19 6 8 18 6 8 18 4 12 4 12 20 21 20 21 8 10 18 8 10 18 8 10 18 3 4 3 4 3 4 14 17 14 17 14 17 16 16 16 18 21 18 21 7 7 2 20 2 20 -98.7516 131.358 -6.9242 6.6021 -123.2883 98.4294 -23.4108 84.5121 -122.3535 -14.4306 163.4213 -87.6941 -97.4569 11.4277 -9.2032 -126.9335 132.8192 113.3972 -4.3331 -104.5804 -138.7356 103.5341 3.2868 17.9467 128.9547 130.8171 -118.1749 -88.9892 22.0187 97.1948 -13.1054 -21.0571 -131.3573 -159.3784 90.3214 57.9425 -165.9262 -43.5632 -97.6897 162.1465 9.1954 -90.9683 -61.3799 47.3637 90.9922 -154.8028 -14.9082 99.2968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00024 0.00048 0.00077 0.00116 0.00157 0.00193 0.00235 0.00297 0.00378 0.00453 0.00458 0.00520 0.00637 0.00684 0.00753 0.00782 0.00820 0.00934 0.00994 0.01012 0.01023 0.01110 0.01185 0.01235 0.01293 0.01351 0.01459 0.01485 0.01551 0.01679 0.01695 0.01794 0.01891 0.01957 0.02046 0.04087 0.04214 0.04486 0.04755 0.06093 0.06237 0.06270 0.39744 0.40439 0.42125 0.43823 0.44562 0.44911 0.45925 0.46638 0.47328 0.52672 0.52681 0.52708 0.52754 0.52819 Angle between quadratic step and forces= 67.57 degrees. 1 2 3 0.01470376 0.00012636 0.00000000 0.00008274 0.00002473 0.00002473 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.85444 1.85261 3.32697 3.44283 3.47124 1.82389 1.86005 1.82400 3.42840 3.40273 3.36534 1.82318 1.86859 3.51676 1.85372 1.82356 1.85497 3.47024 1.85293 1.84662 3.35981 1.82354 1.86318 1.82857 1.70963 1.71295 1.85632 1.74121 1.81575 2.04671 2.08721 1.86908 2.13828 1.76358 1.59611 1.86435 2.26541 1.75174 1.91225 1.69970 1.83251 1.83493 1.91144 1.65420 1.81176 1.85230 1.70326 2.89324 1.95224 1.70730 1.83662 3.12043 2.98924 2.92995 2.98005 2.97474 2.94574 3.00117 3.01085 3.29095 3.12847 3.31746 2.95832 3.13042 3.10614 3.05046 3.17329 -1.72354 2.29263 -0.12085 0.11523 -2.15179 1.71792 -0.40859 1.47501 -2.13547 -0.25186 2.85224 -1.53055 -1.70094 0.19945 -0.16063 -2.21541 2.31813 1.97915 -0.07563 -1.82527 -2.42139 1.80701 0.05737 0.31323 2.25068 2.28319 -2.06254 -1.55316 0.38430 1.69637 -0.22873 -0.36752 -2.29262 -2.78168 1.57641 1.01129 -2.89596 -0.76032 -1.70501 2.82999 0.16049 -1.58770 -1.07128 0.82665 1.58811 -2.70182 -0.26020 1.73306 0.00004 0.00009 0.00002 0.00005 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00007 -0.00000 -0.00009 -0.00006 0.00004 0.00006 -0.00006 0.00003 0.00006 0.00007 -0.00002 0.00003 0.00002 -0.00003 -0.00001 0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00004 -0.00008 0.00001 0.00005 0.00003 -0.00003 0.00002 -0.00001 -0.00003 -0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00007 0.00008 -0.00006 -0.00009 -0.00005 0.00009 0.00000 0.00005 -0.00007 -0.00004 0.00012 0.00005 0.00002 -0.00005 -0.00007 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00005 -0.00005 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00006 0.00006 -0.00002 -0.00007 0.00000 -0.00001 -0.00007 0.00001 0.00001 -0.00005 0.00003 -0.00001 0.00001 -0.00005 -0.00003 -0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00038 -0.00147 0.00689 -0.00338 -0.00009 0.00045 0.00001 -0.00242 -0.00312 -0.00716 -0.00003 -0.00003 -0.00001 -0.00005 0.00016 0.00009 0.00073 0.00007 0.00009 -0.00177 0.00005 0.00018 0.00049 0.00171 0.00204 -0.00036 -0.00050 0.00448 0.01941 -0.00006 -0.02300 0.00138 0.00409 -0.00422 0.00020 0.00715 -0.01067 0.00615 0.01001 0.00132 -0.00048 0.00427 -0.00327 0.00011 0.00015 0.00313 0.00101 0.00650 -0.00583 -0.00088 -0.00592 -0.00183 0.00535 -0.00490 -0.00990 -0.00111 0.00666 0.00231 0.00546 -0.01075 -0.00559 0.00983 0.00168 0.00021 -0.00365 -0.00961 -0.01378 -0.01494 -0.01842 -0.01266 -0.01382 -0.01730 0.00363 0.01134 0.00114 0.00885 0.02290 0.02006 0.02448 0.02165 -0.01577 -0.02066 -0.00947 0.00636 0.00147 0.01266 -0.01622 -0.02110 -0.00991 -0.00764 0.00113 -0.00327 0.00550 -0.00630 0.00247 0.01677 0.01353 0.01396 0.01072 0.01131 0.00807 0.01121 0.01467 0.00853 -0.00937 -0.01394 -0.01049 -0.01506 0.00016 0.00129 -0.01067 -0.00673 -0.01233 -0.00839 -0.00032 0.00039 -0.00149 0.00690 -0.00338 -0.00009 0.00044 0.00001 -0.00241 -0.00312 -0.00718 -0.00003 -0.00005 -0.00002 -0.00004 0.00016 0.00009 0.00074 0.00008 0.00009 -0.00176 0.00005 0.00019 0.00049 0.00167 0.00203 -0.00038 -0.00050 0.00441 0.01942 -0.00001 -0.02302 0.00140 0.00405 -0.00425 0.00021 0.00715 -0.01067 0.00610 0.00998 0.00124 -0.00047 0.00428 -0.00327 0.00012 0.00013 0.00312 0.00099 0.00650 -0.00583 -0.00085 -0.00594 -0.00186 0.00537 -0.00492 -0.00992 -0.00113 0.00663 0.00229 0.00550 -0.01074 -0.00556 0.00979 0.00165 0.00023 -0.00364 -0.00959 -0.01376 -0.01493 -0.01844 -0.01264 -0.01381 -0.01732 0.00358 0.01136 0.00111 0.00889 0.02293 0.02006 0.02449 0.02162 -0.01576 -0.02065 -0.00945 0.00637 0.00148 0.01268 -0.01622 -0.02112 -0.00991 -0.00761 0.00116 -0.00321 0.00555 -0.00635 0.00241 0.01676 0.01351 0.01400 0.01075 0.01127 0.00802 0.01120 0.01468 0.00851 -0.00937 -0.01393 -0.01049 -0.01505 0.00016 0.00127 -0.01070 -0.00673 -0.01235 -0.00838 1.85412 1.85300 3.32548 3.44973 3.46786 1.82379 1.86050 1.82401 3.42599 3.39961 3.35817 1.82315 1.86854 3.51675 1.85368 1.82372 1.85506 3.47098 1.85300 1.84670 3.35805 1.82360 1.86337 1.82905 1.71130 1.71497 1.85595 1.74071 1.82016 2.06612 2.08721 1.84607 2.13969 1.76763 1.59186 1.86456 2.27256 1.74107 1.91835 1.70968 1.83375 1.83446 1.91571 1.65093 1.81187 1.85242 1.70637 2.89422 1.95874 1.70147 1.83577 3.11449 2.98738 2.93532 2.97512 2.96482 2.94462 3.00781 3.01315 3.29645 3.11773 3.31190 2.96811 3.13207 3.10637 3.04683 3.16369 -1.73730 2.27770 -0.13929 0.10259 -2.16560 1.70060 -0.40501 1.48637 -2.13436 -0.24297 2.87517 -1.51049 -1.67646 0.22107 -0.17639 -2.23606 2.30868 1.98552 -0.07415 -1.81259 -2.43762 1.78590 0.04745 0.30562 2.25184 2.27998 -2.05699 -1.55951 0.38671 1.71313 -0.21522 -0.35352 -2.28186 -2.77041 1.58443 1.02249 -2.88127 -0.75182 -1.71438 2.81606 0.15000 -1.60275 -1.07112 0.82792 1.57742 -2.70855 -0.27255 1.72467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000040 0.042804 0.014711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.110648e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.3797822509 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) -0.0177400525 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981326 0.000000 0.980360 1.553903 0.000000 3.282776 3.438550 2.343728 0.000000 3.894358 4.134257 3.369009 3.215789 0.000000 3.390068 3.669735 3.087068 3.622929 0.984299 0.000000 2.731079 2.979762 2.984715 4.519731 2.741831 1.780863 0.000000 3.266533 3.644744 3.623086 5.304584 3.419002 2.439126 0.964785 0.000000 4.658226 5.003230 4.119275 3.861503 0.965218 1.560669 3.285188 3.763852 0.000000 1.760557 2.130905 2.133007 4.005603 3.027299 2.196360 0.988818 1.568649 3.682971 0.000000 2.809793 3.213174 1.836899 0.965159 2.786285 3.058113 3.902029 4.592841 3.365098 3.378709 0.000000 3.046309 3.401742 2.190821 1.543925 1.814233 2.205898 3.369521 4.091465 2.414050 3.078936 0.980945 0.000000 5.071426 4.732134 4.727502 4.249548 2.769715 3.113073 4.088524 4.948199 3.397952 4.414169 4.413960 3.686127 0.000000 5.914026 5.602028 5.597595 5.117468 3.241375 3.588174 4.591172 5.359183 3.659277 5.070237 5.239665 4.438955 0.964988 0.000000 4.608052 4.451645 4.185370 3.737452 1.800646 2.251847 3.509625 4.343215 2.427000 3.853613 3.741767 2.907554 0.981607 1.545755 0.000000 3.932263 3.384534 4.176018 5.071394 3.773575 3.303690 2.818451 3.562060 4.568020 3.095517 4.976218 4.462338 2.808281 3.281340 3.000124 0.000000 4.236058 3.738615 4.254742 4.685113 3.279794 3.050214 3.128785 3.961735 4.065911 3.447459 4.685010 4.081703 1.836373 2.342548 2.153174 0.980528 0.000000 3.413532 3.080825 3.695556 4.853439 3.269917 2.608168 1.860991 2.587004 4.013828 2.259059 4.577916 4.026734 3.100079 3.580426 2.976198 0.977188 1.540661 0.000000 2.796531 1.821868 3.179305 4.315152 4.896372 4.528003 3.897697 4.657050 5.846373 3.377458 4.421108 4.475661 4.394793 5.226191 4.506384 2.758189 3.165421 3.008172 0.000000 3.297220 2.357819 3.867422 5.216026 5.734032 5.270572 4.379284 5.015217 6.666503 3.863851 5.279115 5.362320 5.201058 5.973515 5.354749 3.195164 3.787728 3.462959 0.964977 0.000000 3.044304 2.186364 3.394154 4.472277 4.399039 3.987484 3.364322 4.154693 5.329383 3.079479 4.510728 4.347878 3.695223 4.449663 3.853676 1.777936 2.256341 2.138895 0.985952 1.550216 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:-1.991,-1.194,.2497;-2.1367,-.3621,-.2499;-1.3339,-1.6922,-.2805;.1462,-2.2309,-2.016;1.8964,-1.0084,.3889;1.261,-.7295,1.087;-.1609,-.1169,1.967;-.3093,-.2983,2.9029;2.6218,-1.4539,.8439;-.8947,-.5562,1.4706;.0881,-2.5201,-1.097;.8015,-2.0332,-.6321;2.205,1.3524,-1.0262;2.9983,1.8225,-.7417;2.2208,.5025,-.5352;-.0517,2.2234,.4003;.7444,2.0176,-.1338;-.0754,1.5102,1.0679;-2.1888,1.2694,-1.0591;-2.9746,1.77,-.8079;-1.4458,1.6882,-.5646; 1.1287318 1.0968972 0.8095258 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= 3.18D-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 -535.361031982751 -535.361031983 1 5.335122123667e+02 -2.038699950153e+03 5.834560335008e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.97D+01 1.53D+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= 1.00D+00 1.49D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.20D-02 1.58D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.80D-05 5.45D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.24D-08 2.83D-05. 31 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.07D-11 7.21D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.35D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.457 -0.051 74.979 0.377 0.095 74.398 71.972 -0.122 68.988 0.360 -0.452 69.800 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2256.800S Mon Apr 24 16:49:05 2023 -19.13327 -19.12984 -19.12367 -19.12344 -19.12090 -19.11375 -19.11222 -1.02997 -1.01736 -1.01399 -1.01207 -1.00568 -0.99781 -0.98995 -0.55049 -0.53754 -0.53232 -0.52893 -0.52811 -0.52046 -0.51988 -0.43631 -0.41800 -0.41119 -0.40218 -0.39431 -0.38923 -0.37319 -0.33343 -0.32724 -0.32302 -0.32155 -0.32107 -0.31621 -0.31475 0.00718 0.04695 0.05243 0.05533 0.08028 0.09659 0.10744 0.11307 0.11385 0.12362 0.14480 0.14906 0.15395 0.16224 0.16464 0.16928 0.17705 0.18748 0.19244 0.20870 0.21496 0.22332 0.22551 0.22993 0.23967 0.24760 0.25921 0.26708 0.27134 0.27468 0.27538 0.28106 0.28645 0.29286 0.31386 0.34560 0.36429 0.39171 0.41868 0.44914 0.46042 0.47213 0.49658 0.51832 0.52308 0.53880 0.54576 0.56805 0.57710 0.58982 0.60519 0.61496 0.61752 0.63467 0.64398 0.67731 0.92496 0.93765 0.96925 0.97803 0.98148 0.98794 0.99846 1.00423 1.00679 1.02387 1.03581 1.04247 1.05148 1.06526 1.07910 1.08824 1.09197 1.10946 1.12554 1.12688 1.13388 1.20319 1.23335 1.24854 1.26300 1.26929 1.29159 1.30061 1.31004 1.31679 1.33902 1.34848 1.37318 1.38177 1.40371 1.40597 1.44208 1.45430 1.47009 1.48650 1.49613 1.54647 1.57614 1.58078 1.60372 1.61980 1.62274 1.64755 1.68631 1.69455 1.73749 1.76710 1.77363 1.78143 1.80887 1.84252 2.01960 2.03091 2.03445 2.03685 2.05334 2.20437 2.25334 2.28339 2.30045 2.33254 2.36018 2.37285 2.39043 2.44076 2.54433 2.57641 2.57914 2.59319 2.59528 2.67856 2.69031 2.71113 2.72057 2.75179 2.76379 2.78711 2.79432 2.84089 3.06764 3.07439 3.08732 3.08838 3.09957 3.10424 3.11035 3.13137 3.13251 3.14926 3.15112 3.17187 3.18890 3.20855 3.27896 3.29850 3.31786 3.32865 3.34268 3.34642 3.38338 3.68088 3.68800 3.70853 3.71328 3.72490 3.74373 3.75752 3.89651 3.90435 3.90563 3.91626 3.93367 3.93526 3.95882 4.99749 5.00204 5.01087 5.01979 5.03295 5.04649 5.06859 5.34247 5.37437 5.39061 5.41811 5.44793 5.45882 5.49018 5.63992 5.64944 5.65841 5.66633 5.68710 5.72230 5.74048 49.87068 49.88632 49.89766 49.91025 49.91871 49.92727 49.96531 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 -0.809960 0.410283 0.408095 0.309124 -0.715424 0.395345 -0.768269 0.359324 0.337901 0.412291 -0.716876 0.401967 -0.748839 0.321142 0.412261 -0.764392 0.401339 0.374358 -0.753753 0.321082 0.412999 -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 0.008419 0.017821 0.003347 -0.005784 -0.015436 0.011305 -0.019671 -0.00000 1.99781236e+00 -1.85978952e-01 1.64775490e+00 7.74568800e+01 -5.08317927e-02 7.49787854e+01 3.76854097e-01 9.53988888e-02 7.43975788e+01 -17.4677 -14.1452 0.0005 0.0008 0.0012 1.7486 18.0780 34.1614 48.4541 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 12.2557 34.1166 48.4458 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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:-.8622,2.0446,-.6911;-.2379,2.1608,.0571;-.3331,1.6103,-1.3929;1.4988,.6578,-2.5019;-.2334,-1.7549,-1.2693;-.9649,-1.3433,-.7551;-1.949,-.2695,.2695;-2.913,-.3045,.2816;-.6271,-2.4812,-1.7684;-1.6993,.617,-.0905;.5456,.5572,-2.6148;.3322,-.3105,-2.21;1.67,-2.1203,.7093;1.6414,-3.0221,1.0515;1.0262,-2.1067,-.0315;.0587,-.4062,2.2429;.6777,-1.0204,1.7946;-.734,-.4158,1.6716;.8659,2.1262,1.5061;.5814,2.7455,2.1893;.6156,1.2346,1.8442; 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:-.8622,2.0446,-.6911;-.2379,2.1608,.0571;-.3331,1.6103,-1.3929;1.4988,.6578,-2.5019;-.2334,-1.7549,-1.2693;-.9649,-1.3433,-.7551;-1.949,-.2695,.2695;-2.913,-.3045,.2816;-.6271,-2.4812,-1.7684;-1.6993,.617,-.0905;.5456,.5572,-2.6148;.3322,-.3105,-2.21;1.67,-2.1202,.7093;1.6414,-3.0221,1.0515;1.0262,-2.1067,-.0315;.0587,-.4062,2.2429;.6777,-1.0204,1.7946;-.734,-.4158,1.6716;.8659,2.1262,1.5061;.5814,2.7455,2.1893;.6156,1.2346,1.8442; 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/ CONF31 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 35 386.3797822509 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) -0.0177400525 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981326 0.000000 0.980360 1.553903 0.000000 3.282776 3.438550 2.343728 0.000000 3.894358 4.134257 3.369009 3.215789 0.000000 3.390068 3.669735 3.087068 3.622929 0.984299 0.000000 2.731079 2.979762 2.984715 4.519731 2.741831 1.780863 0.000000 3.266533 3.644744 3.623086 5.304584 3.419002 2.439126 0.964785 0.000000 4.658226 5.003230 4.119275 3.861503 0.965218 1.560669 3.285188 3.763852 0.000000 1.760557 2.130905 2.133007 4.005603 3.027299 2.196360 0.988818 1.568649 3.682971 0.000000 2.809793 3.213174 1.836899 0.965159 2.786285 3.058113 3.902029 4.592841 3.365098 3.378709 0.000000 3.046309 3.401742 2.190821 1.543925 1.814233 2.205898 3.369521 4.091465 2.414050 3.078936 0.980945 0.000000 5.071426 4.732134 4.727502 4.249548 2.769715 3.113073 4.088524 4.948199 3.397952 4.414169 4.413960 3.686127 0.000000 5.914026 5.602028 5.597595 5.117468 3.241375 3.588174 4.591172 5.359183 3.659277 5.070237 5.239665 4.438955 0.964988 0.000000 4.608052 4.451645 4.185370 3.737452 1.800646 2.251847 3.509625 4.343215 2.427000 3.853613 3.741767 2.907554 0.981607 1.545755 0.000000 3.932263 3.384534 4.176018 5.071394 3.773575 3.303690 2.818451 3.562060 4.568020 3.095517 4.976218 4.462338 2.808281 3.281340 3.000124 0.000000 4.236058 3.738615 4.254742 4.685113 3.279794 3.050214 3.128785 3.961735 4.065911 3.447459 4.685010 4.081703 1.836373 2.342548 2.153174 0.980528 0.000000 3.413532 3.080825 3.695556 4.853439 3.269917 2.608168 1.860991 2.587004 4.013828 2.259059 4.577916 4.026734 3.100079 3.580426 2.976198 0.977188 1.540661 0.000000 2.796531 1.821868 3.179305 4.315152 4.896372 4.528003 3.897697 4.657050 5.846373 3.377458 4.421108 4.475661 4.394793 5.226191 4.506384 2.758189 3.165421 3.008172 0.000000 3.297220 2.357819 3.867422 5.216026 5.734032 5.270572 4.379284 5.015217 6.666503 3.863851 5.279115 5.362320 5.201058 5.973515 5.354749 3.195164 3.787728 3.462959 0.964977 0.000000 3.044304 2.186364 3.394154 4.472277 4.399039 3.987484 3.364322 4.154693 5.329383 3.079479 4.510728 4.347878 3.695223 4.449663 3.853676 1.777936 2.256341 2.138895 0.985952 1.550216 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:-1.991,-1.194,.2497;-2.1367,-.3621,-.2499;-1.3339,-1.6922,-.2805;.1462,-2.2309,-2.016;1.8964,-1.0084,.3889;1.261,-.7295,1.087;-.1609,-.1169,1.967;-.3093,-.2983,2.9029;2.6218,-1.4539,.8439;-.8947,-.5562,1.4706;.0881,-2.5201,-1.097;.8015,-2.0332,-.6321;2.205,1.3524,-1.0262;2.9983,1.8225,-.7417;2.2208,.5025,-.5352;-.0517,2.2234,.4003;.7444,2.0176,-.1338;-.0754,1.5102,1.0679;-2.1888,1.2694,-1.0591;-2.9746,1.77,-.8079;-1.4458,1.6882,-.5646; 1.1287318 1.0968972 0.8095258 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= 3.18D-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 -535.361031982749 -535.361031983 1 5.335122083894e+02 -2.038699948919e+03 5.834560362439e+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. PT54.500S Mon Apr 24 16:49:13 2023 -19.13327 -19.12984 -19.12367 -19.12344 -19.12090 -19.11375 -19.11222 -1.02997 -1.01736 -1.01399 -1.01207 -1.00568 -0.99781 -0.98995 -0.55049 -0.53754 -0.53232 -0.52893 -0.52811 -0.52046 -0.51988 -0.43631 -0.41800 -0.41119 -0.40218 -0.39431 -0.38923 -0.37319 -0.33343 -0.32724 -0.32302 -0.32155 -0.32107 -0.31621 -0.31475 0.00718 0.04695 0.05243 0.05533 0.08028 0.09659 0.10744 0.11307 0.11385 0.12362 0.14480 0.14906 0.15395 0.16224 0.16464 0.16928 0.17705 0.18748 0.19244 0.20870 0.21496 0.22332 0.22551 0.22993 0.23967 0.24760 0.25921 0.26708 0.27134 0.27468 0.27538 0.28106 0.28645 0.29286 0.31386 0.34560 0.36429 0.39171 0.41868 0.44914 0.46042 0.47213 0.49658 0.51832 0.52308 0.53880 0.54576 0.56805 0.57710 0.58982 0.60519 0.61496 0.61752 0.63467 0.64398 0.67731 0.92496 0.93765 0.96925 0.97803 0.98148 0.98794 0.99846 1.00423 1.00679 1.02387 1.03581 1.04247 1.05148 1.06526 1.07910 1.08824 1.09197 1.10946 1.12554 1.12688 1.13388 1.20319 1.23335 1.24854 1.26300 1.26929 1.29159 1.30061 1.31004 1.31679 1.33902 1.34848 1.37318 1.38177 1.40371 1.40597 1.44208 1.45430 1.47009 1.48650 1.49613 1.54647 1.57614 1.58078 1.60372 1.61980 1.62274 1.64755 1.68631 1.69455 1.73749 1.76710 1.77363 1.78143 1.80887 1.84252 2.01960 2.03091 2.03445 2.03685 2.05334 2.20437 2.25334 2.28339 2.30045 2.33254 2.36018 2.37285 2.39043 2.44076 2.54433 2.57641 2.57914 2.59319 2.59528 2.67856 2.69031 2.71113 2.72057 2.75179 2.76379 2.78711 2.79432 2.84089 3.06764 3.07439 3.08732 3.08838 3.09957 3.10424 3.11035 3.13137 3.13251 3.14926 3.15112 3.17187 3.18890 3.20855 3.27896 3.29850 3.31786 3.32865 3.34268 3.34642 3.38338 3.68088 3.68800 3.70853 3.71328 3.72490 3.74373 3.75752 3.89651 3.90435 3.90563 3.91626 3.93367 3.93526 3.95882 4.99749 5.00204 5.01087 5.01979 5.03295 5.04649 5.06859 5.34247 5.37438 5.39061 5.41811 5.44793 5.45882 5.49018 5.63992 5.64944 5.65841 5.66633 5.68710 5.72230 5.74048 49.87068 49.88632 49.89766 49.91025 49.91871 49.92727 49.96531 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 -0.809960 0.410283 0.408096 0.309124 -0.715424 0.395345 -0.768269 0.359324 0.337901 0.412292 -0.716875 0.401967 -0.748839 0.321142 0.412261 -0.764393 0.401339 0.374358 -0.753753 0.321082 0.412999 -0.00000 5.0779 -0.4727 4.1882 6.5992 -36.0317 -60.8177 -40.8677 -8.4203 3.2088 -0.5836 9.8740 -14.9120 5.0380 -8.4203 3.2088 -0.5836 47.0006 14.3302 34.8758 16.2526 30.1795 11.8521 1.4380 -24.2740 0.7564 -5.6927 -567.5284 -920.4904 -253.3432 -73.6667 39.6838 -20.3568 -47.5610 -9.5087 24.2903 -183.2212 -207.4050 -184.0453 -12.6868 12.3349 -8.0394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.361032 RMSD=5.609e-09 Dipole=-1.2489863,-2.2558193,-0.3037247 Quadrupole=2.07757,5.7220312,-7.7996012,3.3371577,-3.0289404,8.4398949 PG=C01 [X(H14O7)] 0 -0.8622062541 2.0445968283 -0.6910950586 0 -0.2379295484 2.1607938179 0.0570874026 0 -0.3331028926 1.6103377945 -1.3929309754 0 1.4988291299 0.6578118324 -2.5018849096 0 -0.2334091641 -1.7549244356 -1.2692640355 0 -0.9649107801 -1.3433095995 -0.755141044 0 -1.9489684372 -0.2694720796 0.2695417258 0 -2.9130429285 -0.3044653651 0.2816416198 0 -0.6270869416 -2.4812431913 -1.7683880752 0 -1.6993318472 0.6170031996 -0.0904631118 0 0.5455940479 0.5572179327 -2.6148257499 0 0.3322183554 -0.3104503061 -2.2100100806 0 1.6700457123 -2.120250251 0.7093009721 0 1.6413818594 -3.0220640009 1.0515181079 0 1.0261799738 -2.1066787603 -0.0315123143 0 0.0587166757 -0.4061604898 2.2429097762 0 0.6777468188 -1.0203732855 1.7946024056 0 -0.7339869292 -0.415800983 1.6715737082 0 0.8659174061 2.1262482276 1.5060635798 0 0.581394964 2.7455064075 2.1892528863 0 0.6155905459 1.234565597 1.8442060394 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:-.8622,2.0446,-.6911;-.2379,2.1608,.0571;-.3331,1.6103,-1.3929;1.4988,.6578,-2.5019;-.2334,-1.7549,-1.2693;-.9649,-1.3433,-.7551;-1.949,-.2695,.2695;-2.913,-.3045,.2816;-.6271,-2.4812,-1.7684;-1.6993,.617,-.0905;.5456,.5572,-2.6148;.3322,-.3105,-2.21;1.67,-2.1202,.7093;1.6414,-3.0221,1.0515;1.0262,-2.1067,-.0315;.0587,-.4062,2.2429;.6777,-1.0204,1.7946;-.734,-.4158,1.6716;.8659,2.1262,1.5061;.5814,2.7455,2.1893;.6156,1.2346,1.8442; 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/ CONF31 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 35 386.3797822509 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) -0.0177400525 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981326 0.000000 0.980360 1.553903 0.000000 3.282776 3.438550 2.343728 0.000000 3.894358 4.134257 3.369009 3.215789 0.000000 3.390068 3.669735 3.087068 3.622929 0.984299 0.000000 2.731079 2.979762 2.984715 4.519731 2.741831 1.780863 0.000000 3.266533 3.644744 3.623086 5.304584 3.419002 2.439126 0.964785 0.000000 4.658226 5.003230 4.119275 3.861503 0.965218 1.560669 3.285188 3.763852 0.000000 1.760557 2.130905 2.133007 4.005603 3.027299 2.196360 0.988818 1.568649 3.682971 0.000000 2.809793 3.213174 1.836899 0.965159 2.786285 3.058113 3.902029 4.592841 3.365098 3.378709 0.000000 3.046309 3.401742 2.190821 1.543925 1.814233 2.205898 3.369521 4.091465 2.414050 3.078936 0.980945 0.000000 5.071426 4.732134 4.727502 4.249548 2.769715 3.113073 4.088524 4.948199 3.397952 4.414169 4.413960 3.686127 0.000000 5.914026 5.602028 5.597595 5.117468 3.241375 3.588174 4.591172 5.359183 3.659277 5.070237 5.239665 4.438955 0.964988 0.000000 4.608052 4.451645 4.185370 3.737452 1.800646 2.251847 3.509625 4.343215 2.427000 3.853613 3.741767 2.907554 0.981607 1.545755 0.000000 3.932263 3.384534 4.176018 5.071394 3.773575 3.303690 2.818451 3.562060 4.568020 3.095517 4.976218 4.462338 2.808281 3.281340 3.000124 0.000000 4.236058 3.738615 4.254742 4.685113 3.279794 3.050214 3.128785 3.961735 4.065911 3.447459 4.685010 4.081703 1.836373 2.342548 2.153174 0.980528 0.000000 3.413532 3.080825 3.695556 4.853439 3.269917 2.608168 1.860991 2.587004 4.013828 2.259059 4.577916 4.026734 3.100079 3.580426 2.976198 0.977188 1.540661 0.000000 2.796531 1.821868 3.179305 4.315152 4.896372 4.528003 3.897697 4.657050 5.846373 3.377458 4.421108 4.475661 4.394793 5.226191 4.506384 2.758189 3.165421 3.008172 0.000000 3.297220 2.357819 3.867422 5.216026 5.734032 5.270572 4.379284 5.015217 6.666503 3.863851 5.279115 5.362320 5.201058 5.973515 5.354749 3.195164 3.787728 3.462959 0.964977 0.000000 3.044304 2.186364 3.394154 4.472277 4.399039 3.987484 3.364322 4.154693 5.329383 3.079479 4.510728 4.347878 3.695223 4.449663 3.853676 1.777936 2.256341 2.138895 0.985952 1.550216 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:-1.991,-1.194,.2497;-2.1367,-.3621,-.2499;-1.3339,-1.6922,-.2805;.1462,-2.2309,-2.016;1.8964,-1.0084,.3889;1.261,-.7295,1.087;-.1609,-.1169,1.967;-.3093,-.2983,2.9029;2.6218,-1.4539,.8439;-.8947,-.5562,1.4706;.0881,-2.5201,-1.097;.8015,-2.0332,-.6321;2.205,1.3524,-1.0262;2.9983,1.8225,-.7417;2.2208,.5025,-.5352;-.0517,2.2234,.4003;.7444,2.0176,-.1338;-.0754,1.5102,1.0679;-2.1888,1.2694,-1.0591;-2.9746,1.77,-.8079;-1.4458,1.6882,-.5646; 1.1287318 1.0968972 0.8095258 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= 3.18D-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 -535.361031982749 -535.361031983 1 5.335122083894e+02 -2.038699948919e+03 5.834560362439e+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 7.8735 157.47 0.0017 0.000 34 36 -0.14719 35 36 0.66799 -535.071687199 2 Singlet-A 7.9143 156.66 0.1059 0.000 34 36 0.66682 35 36 0.15366 3 Singlet-A 8.0107 154.77 0.0784 0.000 31 36 -0.32231 31 38 0.12202 32 36 -0.41330 33 36 0.41892 4 Singlet-A 8.0260 154.48 0.0659 0.000 31 36 -0.13009 32 36 0.51704 33 36 0.40439 34 36 0.10327 5 Singlet-A 8.0748 153.55 0.0331 0.000 31 36 0.57988 32 36 -0.11302 33 36 0.32245 33 37 0.15453 6 Singlet-A 8.1070 152.94 0.0436 0.000 30 36 0.68273 30 39 -0.10254 7 Singlet-A 8.2928 149.51 0.1682 0.000 29 36 0.67896 8 Singlet-A 8.9219 138.97 0.0316 0.000 31 37 -0.15289 33 36 0.15943 33 37 -0.36804 33 39 -0.10327 33 40 -0.11699 35 37 0.46978 9 Singlet-A 9.0433 137.10 0.0329 0.000 31 38 -0.11268 32 36 -0.14438 32 37 -0.24048 32 38 0.27177 32 39 0.15979 33 37 -0.25057 33 38 0.15764 34 37 0.32098 34 38 -0.14504 35 37 -0.11120 35 38 0.10413 35 39 0.10660 10 Singlet-A 9.0680 136.73 0.0467 0.000 32 37 0.19906 32 38 -0.14795 34 37 0.58540 34 38 0.17839 35 37 0.11382 11 Singlet-A 9.0850 136.47 0.0147 0.000 31 36 -0.11334 31 37 0.20159 31 38 -0.10883 32 37 -0.20973 33 37 0.27538 33 38 0.17704 34 39 -0.10887 35 37 0.39703 35 38 0.25071 35 39 -0.11759 12 Singlet-A 9.1075 136.13 0.0188 0.000 31 37 -0.20337 31 38 -0.26486 32 38 -0.21737 33 36 0.10617 33 37 -0.15119 33 38 0.14906 33 39 -0.13160 34 37 -0.10109 34 38 0.19593 35 37 -0.23541 35 38 0.27327 35 39 -0.15974 13 Singlet-A 9.2192 134.49 0.0112 0.000 31 38 0.12444 32 37 0.21242 32 38 -0.10423 32 39 -0.12977 34 38 -0.33853 34 39 -0.32311 35 38 0.34181 35 39 0.15844 14 Singlet-A 9.2420 134.15 0.0077 0.000 28 36 -0.20409 31 37 -0.13254 31 38 -0.20743 31 39 0.17541 32 38 -0.25429 33 37 0.10485 33 38 0.11936 34 38 -0.25789 34 39 0.10403 35 38 -0.21149 35 39 0.33418 15 Singlet-A 9.2722 133.72 0.0186 0.000 29 39 0.15587 30 37 -0.19306 30 39 0.34900 34 39 0.34473 35 38 0.33052 35 39 0.11310 16 Singlet-A 9.3027 133.28 0.0227 0.000 28 36 0.12576 30 37 0.12055 30 39 -0.16184 32 37 0.17365 32 38 0.12015 33 38 0.11543 34 38 0.31695 35 39 0.46448 17 Singlet-A 9.3150 133.10 0.0191 0.000 29 37 -0.15159 30 37 0.24814 30 39 0.15867 31 38 -0.15827 32 37 0.34391 32 38 0.18977 32 39 0.18198 33 37 0.11637 33 38 0.15500 34 38 -0.17726 35 39 -0.17781 18 Singlet-A 9.3439 132.69 0.0038 0.000 28 36 -0.11702 29 39 -0.12370 30 37 0.19464 30 39 -0.31265 31 37 -0.28813 32 37 -0.11066 33 37 0.13188 34 39 0.35591 35 38 0.19765 19 Singlet-A 9.3563 132.51 0.0097 0.000 30 37 0.10376 30 39 -0.14255 31 37 0.47159 32 37 0.11824 32 38 -0.16467 33 37 -0.21259 34 38 -0.17728 34 39 0.26678 20 Singlet-A 9.4060 131.81 0.0190 0.000 29 37 -0.20193 29 40 0.11497 30 37 0.44581 30 38 -0.10003 30 39 0.22953 32 37 -0.25978 32 38 -0.16399 32 39 -0.12920 33 38 -0.12442 PT2100.400S Mon Apr 24 16:53:37 2023 -19.13327 -19.12984 -19.12367 -19.12344 -19.12090 -19.11375 -19.11222 -1.02997 -1.01736 -1.01399 -1.01207 -1.00568 -0.99781 -0.98995 -0.55049 -0.53754 -0.53232 -0.52893 -0.52811 -0.52046 -0.51988 -0.43631 -0.41800 -0.41119 -0.40218 -0.39431 -0.38923 -0.37319 -0.33343 -0.32724 -0.32302 -0.32155 -0.32107 -0.31621 -0.31475 0.00718 0.04695 0.05243 0.05533 0.08028 0.09659 0.10744 0.11307 0.11385 0.12362 0.14480 0.14906 0.15395 0.16224 0.16464 0.16928 0.17705 0.18748 0.19244 0.20870 0.21496 0.22332 0.22551 0.22993 0.23967 0.24760 0.25921 0.26708 0.27134 0.27468 0.27538 0.28106 0.28645 0.29286 0.31386 0.34560 0.36429 0.39171 0.41868 0.44914 0.46042 0.47213 0.49658 0.51832 0.52308 0.53880 0.54576 0.56805 0.57710 0.58982 0.60519 0.61496 0.61752 0.63467 0.64398 0.67731 0.92496 0.93765 0.96925 0.97803 0.98148 0.98794 0.99846 1.00423 1.00679 1.02387 1.03581 1.04247 1.05148 1.06526 1.07910 1.08824 1.09197 1.10946 1.12554 1.12688 1.13388 1.20319 1.23335 1.24854 1.26300 1.26929 1.29159 1.30061 1.31004 1.31679 1.33902 1.34848 1.37318 1.38177 1.40371 1.40597 1.44208 1.45430 1.47009 1.48650 1.49613 1.54647 1.57614 1.58078 1.60372 1.61980 1.62274 1.64755 1.68631 1.69455 1.73749 1.76710 1.77363 1.78143 1.80887 1.84252 2.01960 2.03091 2.03445 2.03685 2.05334 2.20437 2.25334 2.28339 2.30045 2.33254 2.36018 2.37285 2.39043 2.44076 2.54433 2.57641 2.57914 2.59319 2.59528 2.67856 2.69031 2.71113 2.72057 2.75179 2.76379 2.78711 2.79432 2.84089 3.06764 3.07439 3.08732 3.08838 3.09957 3.10424 3.11035 3.13137 3.13251 3.14926 3.15112 3.17187 3.18890 3.20855 3.27896 3.29850 3.31786 3.32865 3.34268 3.34642 3.38338 3.68088 3.68800 3.70853 3.71328 3.72490 3.74373 3.75752 3.89651 3.90435 3.90563 3.91626 3.93367 3.93526 3.95882 4.99749 5.00204 5.01087 5.01979 5.03295 5.04649 5.06859 5.34247 5.37438 5.39061 5.41811 5.44793 5.45882 5.49018 5.63992 5.64944 5.65841 5.66633 5.68710 5.72230 5.74048 49.87068 49.88632 49.89766 49.91025 49.91871 49.92727 49.96531 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 -0.809960 0.410283 0.408096 0.309124 -0.715424 0.395345 -0.768269 0.359324 0.337901 0.412292 -0.716875 0.401967 -0.748839 0.321142 0.412261 -0.764393 0.401339 0.374358 -0.753753 0.321082 0.412999 -0.00000 5.0779 -0.4727 4.1882 6.5992 -36.0317 -60.8177 -40.8677 -8.4203 3.2088 -0.5836 9.8740 -14.9120 5.0380 -8.4203 3.2088 -0.5836 47.0006 14.3302 34.8758 16.2526 30.1795 11.8521 1.4380 -24.2740 0.7564 -5.6927 -567.5284 -920.4904 -253.3432 -73.6667 39.6838 -20.3568 -47.5610 -9.5087 24.2903 -183.2212 -207.4050 -184.0453 -12.6868 12.3349 -8.0394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.361032 RMSD=5.609e-09 PG=C01 [X(H14O7)] 0 -0.8622062541 2.0445968283 -0.6910950586 0 -0.2379295484 2.1607938179 0.0570874026 0 -0.3331028926 1.6103377945 -1.3929309754 0 1.4988291299 0.6578118324 -2.5018849096 0 -0.2334091641 -1.7549244356 -1.2692640355 0 -0.9649107801 -1.3433095995 -0.755141044 0 -1.9489684372 -0.2694720796 0.2695417258 0 -2.9130429285 -0.3044653651 0.2816416198 0 -0.6270869416 -2.4812431913 -1.7683880752 0 -1.6993318472 0.6170031996 -0.0904631118 0 0.5455940479 0.5572179327 -2.6148257499 0 0.3322183554 -0.3104503061 -2.2100100806 0 1.6700457123 -2.120250251 0.7093009721 0 1.6413818594 -3.0220640009 1.0515181079 0 1.0261799738 -2.1066787603 -0.0315123143 0 0.0587166757 -0.4061604898 2.2429097762 0 0.6777468188 -1.0203732855 1.7946024056 0 -0.7339869292 -0.415800983 1.6715737082 0 0.8659174061 2.1262482276 1.5060635798 0 0.581394964 2.7455064075 2.1892528863 0 0.6155905459 1.234565597 1.8442060394 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:-.8622,2.0446,-.6911;-.2379,2.1608,.0571;-.3331,1.6103,-1.3929;1.4988,.6578,-2.5019;-.2334,-1.7549,-1.2693;-.9649,-1.3433,-.7551;-1.949,-.2695,.2695;-2.913,-.3045,.2816;-.6271,-2.4812,-1.7684;-1.6993,.617,-.0905;.5456,.5572,-2.6148;.3322,-.3105,-2.21;1.67,-2.1202,.7093;1.6414,-3.0221,1.0515;1.0262,-2.1067,-.0315;.0587,-.4062,2.2429;.6777,-1.0204,1.7946;-.734,-.4158,1.6716;.8659,2.1262,1.5061;.5814,2.7455,2.1893;.6156,1.2346,1.8442; 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/ CONF31 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 35 386.3797822509 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) -0.0177400525 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981326 0.000000 0.980360 1.553903 0.000000 3.282776 3.438550 2.343728 0.000000 3.894358 4.134257 3.369009 3.215789 0.000000 3.390068 3.669735 3.087068 3.622929 0.984299 0.000000 2.731079 2.979762 2.984715 4.519731 2.741831 1.780863 0.000000 3.266533 3.644744 3.623086 5.304584 3.419002 2.439126 0.964785 0.000000 4.658226 5.003230 4.119275 3.861503 0.965218 1.560669 3.285188 3.763852 0.000000 1.760557 2.130905 2.133007 4.005603 3.027299 2.196360 0.988818 1.568649 3.682971 0.000000 2.809793 3.213174 1.836899 0.965159 2.786285 3.058113 3.902029 4.592841 3.365098 3.378709 0.000000 3.046309 3.401742 2.190821 1.543925 1.814233 2.205898 3.369521 4.091465 2.414050 3.078936 0.980945 0.000000 5.071426 4.732134 4.727502 4.249548 2.769715 3.113073 4.088524 4.948199 3.397952 4.414169 4.413960 3.686127 0.000000 5.914026 5.602028 5.597595 5.117468 3.241375 3.588174 4.591172 5.359183 3.659277 5.070237 5.239665 4.438955 0.964988 0.000000 4.608052 4.451645 4.185370 3.737452 1.800646 2.251847 3.509625 4.343215 2.427000 3.853613 3.741767 2.907554 0.981607 1.545755 0.000000 3.932263 3.384534 4.176018 5.071394 3.773575 3.303690 2.818451 3.562060 4.568020 3.095517 4.976218 4.462338 2.808281 3.281340 3.000124 0.000000 4.236058 3.738615 4.254742 4.685113 3.279794 3.050214 3.128785 3.961735 4.065911 3.447459 4.685010 4.081703 1.836373 2.342548 2.153174 0.980528 0.000000 3.413532 3.080825 3.695556 4.853439 3.269917 2.608168 1.860991 2.587004 4.013828 2.259059 4.577916 4.026734 3.100079 3.580426 2.976198 0.977188 1.540661 0.000000 2.796531 1.821868 3.179305 4.315152 4.896372 4.528003 3.897697 4.657050 5.846373 3.377458 4.421108 4.475661 4.394793 5.226191 4.506384 2.758189 3.165421 3.008172 0.000000 3.297220 2.357819 3.867422 5.216026 5.734032 5.270572 4.379284 5.015217 6.666503 3.863851 5.279115 5.362320 5.201058 5.973515 5.354749 3.195164 3.787728 3.462959 0.964977 0.000000 3.044304 2.186364 3.394154 4.472277 4.399039 3.987484 3.364322 4.154693 5.329383 3.079479 4.510728 4.347878 3.695223 4.449663 3.853676 1.777936 2.256341 2.138895 0.985952 1.550216 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:-1.991,-1.194,.2497;-2.1367,-.3621,-.2499;-1.3339,-1.6922,-.2805;.1462,-2.2309,-2.016;1.8964,-1.0084,.3889;1.261,-.7295,1.087;-.1609,-.1169,1.967;-.3093,-.2983,2.9029;2.6218,-1.4539,.8439;-.8947,-.5562,1.4706;.0881,-2.5201,-1.097;.8015,-2.0332,-.6321;2.205,1.3524,-1.0262;2.9983,1.8225,-.7417;2.2208,.5025,-.5352;-.0517,2.2234,.4003;.7444,2.0176,-.1338;-.0754,1.5102,1.0679;-2.1888,1.2694,-1.0591;-2.9746,1.77,-.8079;-1.4458,1.6882,-.5646; 1.1287318 1.0968972 0.8095258 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= 2.15D-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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366505681420 -535.380110269201 -0.013604587781 -535.380173103114 -0.000062833913 -535.380185152579 -0.000012049465 -535.380191801374 -0.000006648796 -535.380191849348 -0.000000047974 -535.380191857467 -0.000000008119 -535.380191857780 -0.000000000313 -535.380191858 8 5.334641055094e+02 -2.038830646058e+03 5.836156763879e+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. PT608S Mon Apr 24 16:54:54 2023 -19.13300 -19.12949 -19.12353 -19.12329 -19.12064 -19.11366 -19.11202 -1.02905 -1.01637 -1.01290 -1.01101 -1.00460 -0.99669 -0.98880 -0.54947 -0.53643 -0.53119 -0.52771 -0.52703 -0.51933 -0.51876 -0.43635 -0.41813 -0.41143 -0.40229 -0.39458 -0.38947 -0.37349 -0.33363 -0.32740 -0.32326 -0.32188 -0.32132 -0.31643 -0.31497 0.00609 0.04524 0.05104 0.05347 0.07824 0.09488 0.10608 0.11216 0.11335 0.12233 0.14366 0.14777 0.15287 0.15995 0.16322 0.16755 0.17544 0.18557 0.19051 0.20610 0.21233 0.22001 0.22160 0.22668 0.23701 0.24338 0.25580 0.26285 0.27014 0.27070 0.27331 0.27809 0.28208 0.29117 0.30594 0.33640 0.35018 0.36918 0.39947 0.40398 0.44759 0.46011 0.48111 0.48142 0.49425 0.50547 0.51055 0.51298 0.53824 0.54323 0.55401 0.55562 0.56320 0.56541 0.57418 0.58447 0.60089 0.63992 0.64905 0.66648 0.67216 0.68908 0.69765 0.71705 0.72584 0.74897 0.75863 0.76057 0.78234 0.78592 0.80007 0.80629 0.83608 0.85204 0.85344 0.85705 0.86312 0.87017 0.88664 0.89261 0.91224 0.91662 0.92508 0.93325 0.94498 0.95361 0.95555 0.96772 0.98183 0.99133 0.99351 1.01140 1.02593 1.03565 1.04082 1.04328 1.05142 1.06583 1.07345 1.08978 1.09589 1.11233 1.11783 1.12010 1.12847 1.13555 1.14498 1.15992 1.18793 1.19875 1.20431 1.21435 1.23936 1.25644 1.25910 1.26490 1.28958 1.30853 1.32461 1.33206 1.34548 1.34902 1.37669 1.39883 1.41025 1.41349 1.43145 1.47773 1.48957 1.50971 1.51937 1.53603 1.53969 1.55284 1.56208 1.57789 1.58733 1.60451 1.62302 1.63475 1.66843 1.69111 1.72104 1.73948 1.77709 1.78332 1.82664 1.85101 1.92284 1.95698 1.98342 2.07071 2.10882 2.16445 2.17714 2.19151 2.21972 2.24189 2.28697 2.31716 2.34756 2.68429 2.71353 2.72129 2.74378 2.74764 2.75841 2.77425 2.77777 2.79834 2.84191 2.85707 2.88851 2.92160 3.01458 3.05204 3.10541 3.11419 3.15689 3.16424 3.18712 3.21206 3.21677 3.23201 3.24589 3.26627 3.27615 3.30205 3.31110 3.32338 3.33595 3.36743 3.39380 3.41548 3.41777 3.42620 3.45663 3.45860 3.46294 3.47170 3.48588 3.49601 3.50601 3.52277 3.53885 3.54717 3.56180 3.56908 3.59930 3.63126 3.73732 3.79698 3.80759 3.83290 3.86254 3.89982 3.93884 4.01523 4.02780 4.03615 4.04440 4.07171 4.13211 4.14859 4.16939 4.17197 4.18322 4.19364 4.20625 4.20999 4.26381 4.30659 4.31870 4.33490 4.35998 4.37183 4.38536 4.41638 4.62967 4.64116 4.64431 4.65354 4.65722 4.74923 4.75700 4.82764 4.84652 4.86332 4.86671 4.88602 4.89314 4.90024 5.01651 5.02188 5.02836 5.04148 5.05685 5.13815 5.14267 5.16234 5.17359 5.19116 5.20769 5.22361 5.23731 5.25838 5.26667 5.28049 5.29290 5.29461 5.30999 5.31773 5.33209 5.34115 5.34909 5.37351 5.38140 5.38276 5.39396 5.41286 5.42404 5.43013 5.44246 5.45665 5.47302 5.52612 5.56324 5.57741 5.58582 5.58824 5.59773 5.60305 5.61546 5.62485 5.64729 5.67510 5.68830 5.70790 5.72893 5.73754 5.76524 5.78076 5.80576 5.83606 5.85960 5.87167 5.91336 5.92584 6.93429 6.94690 6.95180 6.96492 6.98796 6.99260 6.99774 7.00333 7.02779 7.04092 7.07996 7.09097 7.10159 7.17072 14.35635 14.36344 14.36654 14.36896 14.37673 14.37894 14.38593 14.39048 14.39392 14.39961 14.40838 14.41429 14.43945 14.44478 14.45230 14.46137 14.47116 14.48056 14.48618 14.49125 14.50655 14.66620 14.67474 14.67898 14.68110 14.68696 14.69578 14.71559 15.05359 15.05942 15.06458 15.07107 15.07193 15.07861 15.08763 49.99966 50.00524 50.00970 50.03654 50.05516 50.05843 50.08297 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 -0.888320 0.449239 0.449974 0.285399 -0.740623 0.446357 -0.753047 0.318762 0.298069 0.458087 -0.764989 0.474247 -0.790170 0.293761 0.478486 -0.839883 0.436905 0.399924 -0.801333 0.296475 0.492682 -0.00000 4.8853 -0.5053 4.0284 6.3522 -36.0007 -59.7145 -40.4761 -8.0662 3.0734 -0.6959 9.3964 -14.3174 4.9210 -8.0662 3.0734 -0.6959 44.8306 13.4322 33.9181 15.6172 29.0168 11.5458 1.2323 -23.3882 0.5601 -5.7613 -567.3798 -904.4845 -251.0332 -71.8160 39.0530 -18.0219 -45.2503 -9.2057 23.2065 -182.5576 -205.8152 -182.9962 -13.9869 11.3722 -7.2838 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3801919 RMSD=8.394e-09 Dipole=-1.2053759,-2.1669685,-0.3114538 Quadrupole=2.0930772,5.4338717,-7.5269488,3.2094587,-2.8253441,8.1017233 PG=C01[X(H14O7)] 0 -0.8622062541 2.0445968283 -0.6910950586 0 -0.2379295484 2.1607938179 0.0570874026 0 -0.3331028926 1.6103377945 -1.3929309754 0 1.4988291299 0.6578118324 -2.5018849096 0 -0.2334091641 -1.7549244356 -1.2692640355 0 -0.9649107801 -1.3433095995 -0.755141044 0 -1.9489684372 -0.2694720796 0.2695417258 0 -2.9130429285 -0.3044653651 0.2816416198 0 -0.6270869416 -2.4812431913 -1.7683880752 0 -1.6993318472 0.6170031996 -0.0904631118 0 0.5455940479 0.5572179327 -2.6148257499 0 0.3322183554 -0.3104503061 -2.2100100806 0 1.6700457123 -2.120250251 0.7093009721 0 1.6413818594 -3.0220640009 1.0515181079 0 1.0261799738 -2.1066787603 -0.0315123143 0 0.0587166757 -0.4061604898 2.2429097762 0 0.6777468188 -1.0203732855 1.7946024056 0 -0.7339869292 -0.415800983 1.6715737082 0 0.8659174061 2.1262482276 1.5060635798 0 0.581394964 2.7455064075 2.1892528863 0 0.6155905459 1.234565597 1.8442060394