Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF18 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:-.3078,.9208,-1.8779;.5682,.6405,-1.5575;-.8974,.2146,-1.5468;2.9172,-.1451,-.8555;-1.7397,-1.1339,-.5644;-1.6278,-.6548,.2741;-1.1052,.5097,1.6992;-1.6614,.6684,2.4682;-.9616,-1.7238,-.6094;-1.1075,1.3524,1.1827;1.9755,-.2002,-.6654;1.8847,-.0893,.3121;1.5362,-.0662,1.9843;.5769,.1465,1.9687;1.5694,-1.0054,2.1931;.6325,-2.6121,-.7974;1.1953,-1.8119,-.7901;.6001,-2.8741,-1.7224;-1.0118,2.6595,.0837;-.7437,2.1106,-.6908;-1.9291,2.8927,-.0902; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071469/Gau-12557.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071469/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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/ CONF18 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 6 7 7 7 9 10 11 11 12 13 13 16 16 19 19 2 3 20 11 5 11 6 9 7 8 10 14 16 19 12 17 13 14 15 17 18 20 21 0.9739 0.9778 1.7362 1.8663 1.8689 0.9623 0.9721 0.9775 1.9131 0.9623 0.9885 1.7419 1.8346 1.7103 0.988 1.795 1.7083 0.9827 0.9627 0.9783 0.962 0.9865 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 3 3 6 6 6 6 8 8 10 2 2 2 4 4 12 12 12 14 9 9 17 10 10 20 1 1 1 2 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 3 20 20 11 6 9 9 8 10 14 10 14 14 4 12 17 12 17 17 14 15 15 17 18 18 20 21 21 102.886 101.4265 96.433 164.8225 92.63 93.0078 104.2108 122.5376 97.416 104.6022 105.999 117.9682 105.1177 128.1574 110.6792 92.4938 106.1893 117.5809 97.4461 100.7499 101.075 104.3724 95.9181 101.6033 104.4386 95.4237 104.3553 104.5995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 11 7 11 1 1 5 5 7 11 7 11 1 3 6 9 10 12 14 17 20 3 6 9 10 12 14 17 20 5 7 16 19 13 13 16 19 5 7 16 19 13 13 16 19 10 1 1 3 5 2 3 6 10 1 1 3 5 2 3 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.6067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.3067 171.389 171.2476 172.2748 172.13 172.0064 170.8392 190.3244 183.3902 179.1605 182.8469 176.2174 181.4113 186.0603 177.4668 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 3 20 2 2 20 20 2 2 3 3 1 1 1 3 3 3 9 9 9 3 3 6 6 6 6 8 8 10 10 6 6 8 8 14 14 2 2 4 4 17 17 2 2 4 4 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 2 2 5 5 5 5 19 19 19 19 11 11 11 7 7 7 7 7 7 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 11 11 6 9 6 9 10 21 10 21 4 12 17 8 10 14 8 10 14 17 18 17 18 12 15 12 15 12 15 20 21 20 21 20 21 14 15 14 15 14 15 9 18 9 18 9 18 -13.888 85.5221 75.8129 -28.388 -25.9736 -130.1745 -67.3284 -172.0816 36.4648 -68.2883 169.6166 -57.8849 41.037 141.003 27.3518 -79.1889 -127.1011 119.2477 12.7069 32.3108 -73.0875 -59.7808 -165.1791 43.6887 -59.4332 -175.7178 81.1603 -57.2523 -160.3742 -31.4969 74.2876 -158.2509 -52.4663 74.1894 179.974 17.4 123.6465 163.205 -90.5485 -76.0733 30.1732 -34.4763 67.6001 -170.8293 -68.7529 76.3372 178.4136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 393.0416185229 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= 2.76D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 39 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00156 0.00209 0.00255 0.00379 0.00459 0.00486 0.00650 0.00703 0.00862 0.00904 0.01194 0.01364 0.01459 0.01739 0.01846 0.02610 0.03219 0.03918 0.04125 0.04372 0.04580 0.04923 0.04996 0.05270 0.05401 0.05520 0.05845 0.06083 0.06102 0.06201 0.06450 0.06803 0.06933 0.07259 0.07428 0.07543 0.07996 0.08307 0.08455 0.09800 0.09998 0.14649 0.44802 0.45775 0.46998 0.48059 0.48370 0.48885 0.49746 0.51311 0.51723 0.54887 0.54970 0.55007 0.55056 0.56671 -2.05098507e-08 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 1.84862 1.85188 3.35330 3.49308 3.54831 1.82321 1.84651 1.85174 3.52535 1.82378 1.86421 3.37068 3.48172 3.34685 1.86596 3.41361 3.30860 1.85830 1.82407 1.85470 1.82388 1.86478 1.82400 1.79723 1.80876 1.69105 2.90392 1.61544 1.60708 1.83264 2.15107 1.74805 1.80336 1.85447 2.05450 1.79880 2.19678 1.88728 1.58333 1.85892 2.11753 1.76781 1.80505 1.89509 1.83611 1.69301 1.88159 1.83406 1.65851 1.93655 1.83609 2.97994 2.93753 2.98149 2.94309 2.98601 3.00248 3.01021 2.98397 3.33233 3.14764 3.13988 3.25836 3.13155 3.09990 3.29516 3.07587 -0.24733 1.50705 1.33424 -0.49848 -0.48219 -2.31491 -1.22971 3.10397 0.58985 -1.35966 3.01789 -1.04382 0.73865 2.53621 0.50827 -1.32383 -2.16176 2.09350 0.26139 0.54060 -1.33068 -1.05857 -2.92985 0.65429 -1.32284 3.11247 1.13533 -1.14259 -3.11972 -0.49279 1.37386 -2.76127 -0.89461 1.32616 -3.09038 0.44020 2.36059 2.87167 -1.49112 -1.17599 0.74440 -0.61102 1.29539 -2.96116 -1.05474 1.27681 -3.09996 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00009 0.00025 -0.00099 0.00063 -0.00368 0.00002 -0.00001 0.00002 -0.00054 0.00000 -0.00004 -0.00191 0.00011 0.00059 0.00007 0.00090 -0.00055 0.00009 0.00002 0.00007 0.00006 0.00009 0.00001 -0.00012 0.00135 0.00067 -0.00121 0.00081 0.00065 0.00083 0.00285 0.00208 -0.01150 0.00038 0.00278 0.00472 0.00960 -0.00111 0.00109 -0.00003 -0.00567 -0.00720 0.00364 0.00060 -0.00024 -0.00053 -0.00003 -0.00006 0.00001 0.00070 -0.00001 0.00139 -0.00037 0.00078 -0.00050 0.00006 0.00139 -0.00202 0.00041 0.00030 -0.00367 0.00227 0.00011 -0.00155 0.00039 0.00041 0.00117 -0.00319 -0.00213 0.00258 0.00177 0.00106 0.00024 -0.00383 -0.00469 -0.00355 -0.00442 0.00369 0.01168 0.00436 -0.00081 -0.00352 -0.00692 -0.00031 -0.00302 -0.00642 0.00032 0.00049 -0.00065 -0.00047 0.01181 0.00965 0.00566 0.00350 0.01107 0.00891 0.00442 0.00446 -0.00031 -0.00026 -0.00660 -0.00656 -0.01227 -0.01095 0.00027 0.00160 -0.01128 -0.00996 -0.00111 -0.00187 -0.01146 -0.01222 -0.00235 -0.00312 0.00010 -0.00024 0.00129 -0.00074 0.00386 -0.00001 0.00002 -0.00001 0.00035 0.00000 0.00002 0.00227 -0.00025 -0.00040 -0.00006 -0.00089 0.00058 -0.00010 -0.00001 -0.00006 -0.00005 -0.00012 -0.00001 0.00009 -0.00145 -0.00067 0.00134 -0.00103 -0.00085 -0.00088 -0.00294 -0.00219 0.01217 -0.00041 -0.00304 -0.00499 -0.00954 0.00114 -0.00116 -0.00006 0.00560 0.00725 -0.00388 -0.00046 0.00023 0.00065 0.00015 0.00005 0.00004 -0.00049 0.00006 -0.00146 0.00069 -0.00063 0.00039 0.00008 -0.00156 0.00203 -0.00048 -0.00042 0.00403 -0.00250 -0.00007 0.00158 -0.00044 -0.00052 -0.00137 0.00307 0.00197 -0.00265 -0.00179 -0.00103 -0.00017 0.00393 0.00457 0.00361 0.00425 -0.00386 -0.01182 -0.00446 0.00104 0.00379 0.00735 0.00036 0.00311 0.00667 -0.00040 -0.00065 0.00080 0.00056 -0.01251 -0.01038 -0.00593 -0.00380 -0.01167 -0.00954 -0.00454 -0.00448 0.00036 0.00042 0.00710 0.00715 0.01279 0.01142 0.00026 -0.00111 0.01181 0.01044 0.00135 0.00230 0.01177 0.01272 0.00262 0.00357 0.00001 -0.00001 0.00030 -0.00011 0.00017 0.00001 0.00002 0.00002 -0.00019 0.00001 -0.00002 0.00036 -0.00013 0.00020 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00000 -0.00003 -0.00009 -0.00001 0.00013 -0.00022 -0.00020 -0.00004 -0.00008 -0.00013 0.00067 -0.00002 -0.00026 -0.00026 0.00005 0.00005 -0.00006 -0.00005 -0.00003 0.00007 -0.00022 0.00013 -0.00002 0.00012 0.00012 -0.00001 0.00006 0.00020 0.00005 -0.00007 0.00034 0.00014 -0.00011 0.00014 -0.00015 0.00000 -0.00007 -0.00013 0.00036 -0.00023 0.00004 0.00002 -0.00003 -0.00011 -0.00019 -0.00012 -0.00016 -0.00006 -0.00002 0.00003 0.00007 0.00010 -0.00013 0.00005 -0.00018 -0.00017 -0.00015 -0.00009 0.00022 0.00026 0.00042 0.00004 0.00008 0.00025 -0.00009 -0.00016 0.00015 0.00008 -0.00068 -0.00071 -0.00028 -0.00031 -0.00062 -0.00065 -0.00012 -0.00002 0.00005 0.00015 0.00050 0.00061 0.00051 0.00047 0.00055 0.00050 0.00053 0.00048 0.00024 0.00043 0.00029 0.00048 0.00028 0.00047 1.84863 1.85187 3.35360 3.49297 3.54848 1.82322 1.84653 1.85176 3.52516 1.82379 1.86419 3.37104 3.48159 3.34704 1.86598 3.41362 3.30863 1.85829 1.82408 1.85471 1.82388 1.86474 1.82400 1.79721 1.80867 1.69104 2.90405 1.61522 1.60688 1.83260 2.15099 1.74792 1.80404 1.85446 2.05424 1.79854 2.19683 1.88733 1.58327 1.85887 2.11750 1.76788 1.80483 1.89523 1.83609 1.69313 1.88171 1.83405 1.65857 1.93675 1.83614 2.97987 2.93787 2.98163 2.94299 2.98616 3.00233 3.01021 2.98390 3.33221 3.14799 3.13965 3.25840 3.13157 3.09987 3.29505 3.07568 -0.24746 1.50689 1.33418 -0.49850 -0.48216 -2.31484 -1.22961 3.10384 0.58990 -1.35984 3.01772 -1.04397 0.73855 2.53643 0.50853 -1.32341 -2.16171 2.09358 0.26164 0.54051 -1.33084 -1.05842 -2.92977 0.65361 -1.32355 3.11219 1.13503 -1.14321 -3.12037 -0.49292 1.37384 -2.76121 -0.89446 1.32666 -3.08977 0.44072 2.36106 2.87222 -1.49062 -1.17546 0.74489 -0.61078 1.29583 -2.96087 -1.05427 1.27709 -3.09949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001425 0.000378 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.005341e-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 6 7 7 7 9 10 11 11 12 13 13 16 16 19 19 2 3 20 11 5 11 6 9 7 8 10 14 16 19 12 17 13 14 15 17 18 20 21 0.9782 0.98 1.7745 1.8485 1.8777 0.9648 0.9771 0.9799 1.8655 0.9651 0.9865 1.7837 1.8424 1.7711 0.9874 1.8064 1.7508 0.9834 0.9653 0.9815 0.9652 0.9868 0.9652 -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 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 1 3 3 6 6 6 6 8 8 10 2 2 2 4 4 12 12 12 14 9 9 17 10 10 20 1 1 1 2 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 3 20 20 11 6 9 9 8 10 14 10 14 14 4 12 17 12 17 17 14 15 15 17 18 18 20 21 21 102.974 103.6344 96.8899 166.3824 92.5581 92.0788 105.0027 123.2471 100.1561 103.3249 106.2534 117.714 103.0637 125.8662 108.1333 90.7182 106.508 121.3253 101.2879 103.422 108.5807 105.2012 97.0022 107.8072 105.084 95.0255 110.9561 105.2004 -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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 5 7 11 7 11 1 1 5 5 7 11 7 11 3 6 9 10 12 14 17 20 3 6 9 10 12 14 17 5 7 16 19 13 13 16 19 5 7 16 19 13 13 16 10 1 1 3 5 2 3 6 10 1 1 3 5 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.7381 -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 = 0.0 168.3082 170.8269 168.6269 171.0859 172.0293 172.4721 170.9692 190.9287 180.3463 179.9019 186.6905 179.4248 177.611 188.799 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 3 20 2 2 20 20 2 2 3 3 1 1 1 3 3 3 9 9 9 3 3 6 6 6 6 8 8 10 10 6 6 8 8 14 14 2 2 4 4 17 17 2 2 4 4 12 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 2 2 5 5 5 5 19 19 19 19 11 11 11 7 7 7 7 7 7 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 11 11 6 9 6 9 10 21 10 21 4 12 17 8 10 14 8 10 14 17 18 17 18 12 15 12 15 12 15 20 21 20 21 20 21 14 15 14 15 14 15 9 18 9 18 9 -14.1712 86.3476 76.4463 -28.5607 -27.6275 -132.6345 -70.4572 177.8441 33.7957 -77.903 172.9122 -59.8064 42.3213 145.314 29.1219 -75.8497 -123.8596 119.9484 14.9767 30.974 -76.2425 -60.6517 -167.8683 37.4882 -75.793 178.3311 65.0499 -65.4654 -178.7466 -28.2349 78.7164 -158.2088 -51.2575 75.9831 -177.0655 25.2218 135.252 164.5346 -85.4351 -67.3791 42.6511 -35.0091 74.2206 -169.6621 -60.4324 73.1558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186657206 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:-.3078,.9208,-1.8779;.5682,.6405,-1.5575;-.8974,.2146,-1.5468;2.9172,-.1451,-.8555;-1.7397,-1.1338,-.5644;-1.6278,-.6548,.2741;-1.1052,.5097,1.6992;-1.6614,.6684,2.4682;-.9616,-1.7238,-.6094;-1.1075,1.3525,1.1827;1.9755,-.2002,-.6654;1.8847,-.0893,.3122;1.5362,-.0662,1.9843;.5769,.1465,1.9687;1.5693,-1.0054,2.1931;.6325,-2.6121,-.7974;1.1953,-1.8119,-.7901;.6001,-2.8741,-1.7224;-1.0118,2.6595,.0837;-.7437,2.1106,-.6908;-1.9291,2.8927,-.0902; 0.000000 0.973947 0.000000 0.977776 1.526227 0.000000 3.547176 2.574514 3.893411 0.000000 2.827986 3.075857 1.868941 4.769632 0.000000 2.975866 3.139167 2.145853 4.710878 0.972118 0.000000 3.687907 3.663804 3.265997 4.809895 2.868382 1.913133 0.000000 4.559036 4.601988 4.112172 5.716010 3.528590 2.562488 0.962265 0.000000 3.005103 2.971356 2.154097 4.195023 0.977485 1.538517 3.215394 3.960333 0.000000 3.192658 3.289887 2.964614 4.753421 3.103822 2.263911 0.988457 1.557985 3.563175 0.000000 2.817798 1.866262 3.033494 0.962314 3.832041 3.751334 3.947915 4.878658 3.309242 3.915451 0.000000 3.259425 2.400307 3.359791 1.559634 3.872476 3.557924 3.349994 4.218771 3.409210 3.433617 0.988038 0.000000 4.392169 3.739093 4.297648 3.158754 4.285714 3.644450 2.718438 3.316415 3.964121 3.105480 2.689257 1.708252 0.000000 4.022249 3.560611 3.812708 3.679351 3.663688 2.893877 1.741887 2.352083 3.537202 2.215696 3.002431 2.123665 0.982662 0.000000 4.879259 4.216434 4.643277 3.442462 4.309323 3.745297 3.113295 3.649002 3.843988 3.707507 2.997440 2.115826 0.962698 1.536897 0.000000 3.812215 3.340796 3.300315 3.362902 2.804776 3.176115 4.358667 5.166040 1.834552 4.760845 2.763730 3.027156 3.877657 3.906919 3.521716 0.000000 3.303090 2.645059 3.009742 2.397381 3.020760 3.231256 4.108387 4.992963 2.166272 4.382680 1.794962 2.158188 3.295648 3.439287 3.112908 0.978291 0.000000 3.905106 3.518585 3.437031 3.683488 3.137528 3.724845 5.105436 5.935089 2.236263 5.405468 3.187285 3.680363 4.743490 4.769571 4.445586 0.961964 1.533536 0.000000 2.714099 3.044028 2.940916 4.917821 3.916525 3.376370 2.690760 3.173676 4.438008 1.710338 4.202670 3.999704 4.187314 3.520248 4.954081 5.591873 5.062404 6.039904 0.000000 1.736244 2.152471 2.085907 4.303180 3.396240 3.059387 2.899306 3.591912 3.841424 2.053610 3.568445 3.571244 4.134293 3.560139 4.834910 4.920206 4.376666 5.264658 0.986463 0.000000 3.116513 3.669013 3.218402 5.770671 4.058745 3.578779 3.091793 3.400608 4.745220 2.160433 5.014188 4.857886 5.006623 4.249747 5.713758 6.112588 5.690741 6.505088 0.962323 1.541991 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:-.4909,-1.6786,-1.1718;.1123,-.9746,-1.4702;-.278,-1.7597,-.2209;1.7939,.7769,-2.3261;.1919,-1.4694,1.5646;-.3417,-.6587,1.6199;-1.3716,.9199,1.2925;-1.9613,1.2992,1.9516;1.0866,-1.1523,1.3313;-1.9553,.5475,.587;1.3194,.4461,-1.557;.9575,1.2403,-1.094;.379,2.485,-.0771;-.2798,1.9918,.4598;1.1289,2.6038,.5149;2.6752,-.5582,.632;2.2931,-.1953,-.1923;3.0884,-1.3837,.3617;-2.742,-.2325,-.7161;-1.9725,-.7974,-.9649;-3.3604,-.837,-.2941; 1.3112430 1.0013286 0.8872834 -19.12778 -19.12673 -19.12460 -19.12320 -19.12260 -19.11543 -19.11247 -1.03036 -1.02158 -1.01696 -1.01143 -1.00397 -1.00135 -0.99216 -0.54439 -0.54153 -0.53208 -0.52786 -0.52627 -0.52273 -0.52106 -0.43419 -0.43157 -0.41107 -0.40216 -0.39478 -0.38965 -0.37336 -0.33036 -0.32879 -0.32444 -0.32299 -0.32156 -0.31702 -0.31258 0.00758 0.04312 0.05528 0.06072 0.08577 0.09118 0.10213 0.11387 0.11921 0.13944 0.14569 0.14937 0.15401 0.15662 0.15979 0.17457 0.18186 0.18286 0.20387 0.20775 0.21636 0.21789 0.22714 0.23778 0.24358 0.25139 0.26017 0.26424 0.26736 0.27258 0.27796 0.28294 0.28672 0.29749 0.31358 0.36573 0.38585 0.40762 0.42457 0.45941 0.47332 0.48336 0.50886 0.51987 0.52220 0.54153 0.55567 0.56189 0.57452 0.58598 0.58675 0.62308 0.62661 0.64435 0.65402 0.69039 0.91108 0.93244 0.95166 0.97424 0.98143 0.98582 0.99251 1.01634 1.03399 1.03612 1.04799 1.04905 1.06597 1.06857 1.09046 1.09632 1.10340 1.10853 1.12066 1.12901 1.14735 1.21228 1.21659 1.25574 1.26284 1.27931 1.30000 1.31945 1.32894 1.33659 1.36795 1.37390 1.37812 1.39752 1.42121 1.42533 1.44198 1.45986 1.47714 1.48972 1.51972 1.55004 1.55366 1.58724 1.59927 1.62058 1.64079 1.67613 1.68539 1.70819 1.73611 1.74894 1.76736 1.79136 1.82596 1.84949 2.01452 2.02477 2.03417 2.05635 2.06164 2.23382 2.25596 2.30304 2.30708 2.33714 2.35419 2.37782 2.42233 2.45667 2.56907 2.57895 2.61045 2.63597 2.64855 2.69495 2.69676 2.72702 2.73764 2.75726 2.76335 2.79165 2.82511 2.83918 3.06491 3.07677 3.08908 3.09882 3.10897 3.12379 3.12954 3.13587 3.14887 3.15960 3.16217 3.17502 3.19472 3.20975 3.30359 3.30906 3.31359 3.32316 3.34743 3.34983 3.39493 3.67871 3.68853 3.70665 3.72412 3.72809 3.75491 3.79638 3.90180 3.91637 3.91750 3.92638 3.94000 3.95088 3.96809 5.00061 5.01667 5.02344 5.03057 5.04516 5.05656 5.05996 5.35396 5.39312 5.40844 5.43335 5.44733 5.48794 5.50324 5.66050 5.66692 5.67587 5.68158 5.68407 5.73186 5.75468 49.87598 49.88239 49.90626 49.91511 49.93767 49.93963 49.97907 1-A. 0.7366 2.5069 0.5105 2.6623 -35.9786 -55.2741 -49.1628 0.9088 -15.9885 4.9286 10.8266 -8.4690 -2.3576 0.9088 -15.9885 4.9286 -17.6033 5.2600 -12.7303 15.0081 -17.3842 6.3460 5.8821 30.9257 11.8846 -7.5397 -726.1283 -662.8705 -383.2873 0.5757 -118.0433 0.6848 28.8791 -77.4728 15.9529 -155.8924 -189.4597 -180.6940 9.0454 -10.2066 -2.0718 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:-.2809,.9027,-1.8417;.5948,.5943,-1.5332;-.8861,.201,-1.5229;2.9426,-.1457,-.9188;-1.7547,-1.1507,-.5513;-1.6314,-.6811,.2966;-1.1959,.4615,1.7056;-1.7498,.5715,2.4881;-.9822,-1.7491,-.6245;-1.2063,1.3289,1.2357;2.0089,-.2596,-.704;1.9257,-.1173,.2696;1.5212,.049,1.9649;.5441,.1598,1.9567;1.6763,-.7972,2.4026;.6049,-2.6461,-.8912;1.1884,-1.857,-.8992;.6107,-2.9721,-1.7996;-.9907,2.6918,.1255;-.7351,2.1341,-.6474;-1.8414,3.0805,-.1132; 0.000000 0.978249 0.000000 0.979972 1.532243 0.000000 3.513045 2.537204 3.891508 0.000000 2.837951 3.086995 1.877682 4.817658 0.000000 2.984045 3.151309 2.155052 4.762894 0.977128 0.000000 3.689798 3.703202 3.253775 4.937899 2.829316 1.865534 0.000000 4.584173 4.654998 4.119730 5.842999 3.493496 2.527019 0.965104 0.000000 3.000975 2.967262 2.149274 4.249921 0.979900 1.552644 3.218974 3.957706 0.000000 3.241627 3.383820 2.997477 4.901970 3.105258 2.258851 0.986496 1.561263 3.603437 0.000000 2.808666 1.848457 3.043682 0.964802 3.870723 3.798782 4.073883 5.000866 3.342470 4.077140 0.000000 3.219735 2.351153 3.349705 1.564371 3.909895 3.601576 3.484396 4.348081 3.452302 3.582424 0.987426 0.000000 4.297234 3.659596 4.240663 3.220925 4.301440 3.640739 2.760383 3.353545 4.025631 3.099772 2.730592 1.750834 0.000000 3.957234 3.517197 3.762283 3.756928 3.645822 2.862792 1.783688 2.390421 3.554754 2.224899 3.066036 2.198120 0.983372 0.000000 4.973303 4.312383 4.792886 3.613840 4.541160 3.922903 3.212363 3.690380 4.139700 3.767046 3.170225 2.252587 0.965257 1.548070 0.000000 3.779228 3.303501 3.275389 3.423126 2.814155 3.205190 4.432035 5.226638 1.842449 4.858433 2.775231 3.080091 4.032456 3.998383 3.926205 0.000000 3.265466 2.600692 2.987958 2.450739 3.046623 3.280881 4.224347 5.099546 2.190612 4.521305 1.806406 2.221799 3.456455 3.555106 3.501871 0.981465 0.000000 3.976315 3.576421 3.519268 3.768555 3.235848 3.830118 5.228684 6.042678 2.326751 5.568891 3.242388 3.763070 4.911997 4.891076 4.850131 0.965154 1.545257 0.000000 2.752158 3.108787 2.988747 4.961171 3.975784 3.437437 2.740987 3.264022 4.503856 1.771074 4.289174 4.051834 4.083817 3.481374 4.946852 5.663332 5.146909 6.192774 0.000000 1.774492 2.219050 2.127530 4.335541 3.440789 3.101569 2.923442 3.647334 3.891190 2.101587 3.641856 3.604129 4.032737 3.509367 4.869307 4.970508 4.437643 5.404834 0.986798 0.000000 3.188347 3.759311 3.345413 5.826147 4.254733 3.789632 3.253252 3.615245 4.932049 2.300248 5.131323 4.956130 4.981482 4.301766 5.808574 6.275661 5.846087 6.744679 0.965218 1.550769 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:-.3168,-1.5557,-1.3076;.2591,-.7948,-1.523;-.122,-1.718,-.361;1.7964,1.083,-2.2629;.2849,-1.5668,1.4658;-.3033,-.7946,1.5777;-1.4702,.6518,1.4148;-2.063,.9356,2.1216;1.1679,-1.1874,1.2743;-2.0477,.3278,.6835;1.3818,.6733,-1.4941;.9274,1.398,-1.0008;.0803,2.496,.0679;-.4722,1.8975,.6188;.7189,2.8845,.6787;2.7429,-.4794,.632;2.3708,-.0803,-.1838;3.2923,-1.2114,.3255;-2.7315,-.3322,-.811;-1.9137,-.8184,-1.0729;-3.3831,-1.0179,-.6191; 1.3000759 0.9695212 0.8760743 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.88D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 2.89797644e-01 9.86294463e-01 2.00843207e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000752180 0.001927354 -0.002168277 0.003322071 -0.001416054 0.001023994 -0.001646996 -0.001896263 0.000355940 0.002511731 0.000317740 -0.000874203 -0.002129212 0.000338173 -0.001937450 0.000204045 0.002003241 0.003428450 0.000232449 -0.002104171 -0.001318186 -0.001476012 0.000114715 0.002509962 0.001775867 -0.001864117 -0.000342418 -0.000126673 0.000751483 -0.000140349 -0.001794528 -0.000007553 -0.001908028 0.000349380 0.000487853 0.000916165 0.001942553 0.001534170 0.000569282 -0.002526550 0.000559150 -0.000048909 0.000793803 -0.002817185 0.001507893 -0.001939767 -0.001752466 0.002337803 0.001894840 0.003028340 -0.000094760 0.000074982 -0.001888084 -0.003159779 0.001668142 0.001489213 0.001421036 0.000541371 -0.000609520 -0.001580883 -0.002919316 0.001803980 -0.000497281 0.003428450 0.001670619 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360858751035 -535.360898006953 -0.000039255918 -535.360898058159 -0.000000051205 -535.360898462639 -0.000000404480 -535.360898471571 -0.000000008933 -535.360898471769 -0.000000000198 -535.360898471954 -0.000000000184 -535.360898472 7 5.335121851885e+02 -2.045483037183e+03 5.868698824253e+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) PT9749S Mon Apr 24 18:20:45 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 -0.721785 0.370343 0.344158 0.346006 -0.749001 0.360151 -0.764987 0.343195 0.395597 0.433466 -0.776093 0.417070 -0.699445 0.407788 0.305231 -0.727337 0.414419 0.312654 -0.755860 0.427026 0.317406 -0.00000 -19.13064 -19.12909 -19.12534 -19.12330 -19.12315 -19.11434 -19.11138 -1.02823 -1.02055 -1.01439 -1.01026 -1.00223 -1.00165 -0.98998 -0.54601 -0.54263 -0.53166 -0.52757 -0.52614 -0.52101 -0.52007 -0.43330 -0.42956 -0.41021 -0.39968 -0.39294 -0.38746 -0.37162 -0.33182 -0.32974 -0.32443 -0.32340 -0.32161 -0.31659 -0.31131 0.00726 0.04275 0.05419 0.05963 0.08492 0.08981 0.10302 0.11404 0.11910 0.13772 0.14572 0.14927 0.15248 0.15501 0.16132 0.17124 0.17529 0.18381 0.19736 0.20929 0.21083 0.21410 0.22398 0.23343 0.24437 0.25390 0.25728 0.26557 0.26800 0.27311 0.27647 0.27998 0.28913 0.29834 0.30678 0.34916 0.38055 0.39796 0.41729 0.45733 0.47022 0.47301 0.50690 0.51462 0.52221 0.53707 0.55592 0.56326 0.57047 0.58321 0.58544 0.61437 0.62388 0.63486 0.64928 0.67918 0.91812 0.93137 0.96489 0.97448 0.98267 1.00194 1.00587 1.01536 1.03239 1.03967 1.04200 1.04896 1.06275 1.06684 1.08783 1.09043 1.09655 1.10457 1.10793 1.12944 1.14380 1.21140 1.22370 1.24431 1.26969 1.27709 1.29667 1.31130 1.31640 1.32557 1.35766 1.36046 1.36538 1.38746 1.41038 1.42221 1.43577 1.45360 1.46427 1.49049 1.51749 1.54080 1.55132 1.57121 1.59729 1.61170 1.62838 1.67510 1.68730 1.69975 1.73378 1.74473 1.77034 1.78782 1.83729 1.84282 2.01512 2.02506 2.03369 2.04768 2.05336 2.21703 2.25647 2.28828 2.29189 2.31854 2.34664 2.36395 2.38251 2.43340 2.55198 2.56750 2.57756 2.59727 2.60412 2.68024 2.69544 2.71164 2.72729 2.73375 2.75547 2.77285 2.81177 2.83540 3.06231 3.07617 3.08681 3.09283 3.10752 3.11416 3.12676 3.12771 3.14112 3.15246 3.15762 3.16264 3.18580 3.20687 3.29611 3.30912 3.31158 3.32020 3.33051 3.34247 3.39124 3.68483 3.69258 3.70178 3.71503 3.71878 3.73885 3.79562 3.89481 3.90469 3.91009 3.92219 3.93273 3.94200 3.96091 4.99388 5.00723 5.01870 5.02461 5.04044 5.05341 5.05601 5.33810 5.37826 5.39915 5.43002 5.44196 5.47318 5.48833 5.64740 5.65535 5.66341 5.67116 5.67505 5.72739 5.74466 49.86884 49.87420 49.89801 49.90930 49.93040 49.93128 49.96730 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 -0.726971 0.377865 0.338076 0.346700 -0.765122 0.373760 -0.736729 0.343717 0.399118 0.413553 -0.764176 0.418515 -0.710358 0.398976 0.311527 -0.728949 0.405995 0.316991 -0.752277 0.417916 0.321873 -0.00000 2.03818768e-01 1.24473018e+00 2.28589131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5181 3.1638 0.5810 3.2581 -34.2432 -52.4547 -48.0346 4.3558 -15.4866 4.8066 10.6676 -7.5439 -3.1238 4.3558 -15.4866 4.8066 -15.3120 20.0154 -4.6772 15.8055 -25.8248 1.0084 1.0077 33.9785 8.1451 -10.9465 -689.2221 -603.6302 -390.8170 1.9955 -102.0861 39.1298 37.4946 -84.1653 5.5459 -163.6625 -188.7706 -177.4910 12.0369 -7.4865 7.3244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3608985 5.009E-9 5.986E-6 4.7732038,-6.580233,1.8070292,-9.9909426,-8.2204001,1.9071608 C01 [X(H14O7)] 0.7150005 -0.2209809 1.0407161 0.000005046 0.000012612 -0.000010148 -0.000010662 -0.000019272 0.000002275 -0.000002084 -0.000008226 0.000006672 0.000003241 -0.000005859 0.000004629 -0.000004497 -0.000002634 -0.000001542 0.000001267 0.000004117 0.000005963 0.000000983 -0.000001257 -0.000009183 0.000005201 -0.000001521 0.000003063 0.000006592 0.000001660 0.000002947 -0.000002050 -0.000005734 0.000002934 -0.000003889 0.000011612 -0.000011686 0.000001554 0.000006148 -0.000001132 -0.000002744 0.000001516 -0.000003607 0.000000746 0.000003210 0.000005770 0.000006055 0.000004715 -0.000000122 -0.000001590 -0.000000474 -0.000003121 0.000004501 0.000003952 0.000000886 0.000005168 -0.000002133 0.000003599 -0.000003862 -0.000000822 -0.000013979 -0.000006833 0.000002276 0.000011911 -0.000002143 -0.000003888 0.000003871 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:-.2809,.9027,-1.8417;.5948,.5943,-1.5332;-.8861,.201,-1.5229;2.9426,-.1457,-.9188;-1.7547,-1.1507,-.5513;-1.6314,-.6811,.2966;-1.1959,.4615,1.7056;-1.7498,.5715,2.4881;-.9822,-1.7491,-.6245;-1.2063,1.3289,1.2357;2.0089,-.2596,-.704;1.9257,-.1173,.2696;1.5212,.049,1.9649;.5441,.1598,1.9567;1.6763,-.7972,2.4026;.6049,-2.6461,-.8912;1.1884,-1.857,-.8992;.6107,-2.9721,-1.7996;-.9907,2.6918,.1255;-.7351,2.1341,-.6474;-1.8414,3.0805,-.1132; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF18 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:-.2809,.9027,-1.8417;.5948,.5943,-1.5332;-.8861,.201,-1.5229;2.9426,-.1457,-.9188;-1.7547,-1.1507,-.5513;-1.6314,-.6811,.2966;-1.1959,.4615,1.7056;-1.7498,.5715,2.4881;-.9822,-1.7491,-.6245;-1.2063,1.3289,1.2357;2.0089,-.2596,-.704;1.9257,-.1173,.2696;1.5212,.049,1.9649;.5441,.1598,1.9567;1.6763,-.7972,2.4026;.6049,-2.6461,-.8912;1.1884,-1.857,-.8992;.6107,-2.9721,-1.7996;-.9907,2.6918,.1255;-.7351,2.1341,-.6474;-1.8414,3.0805,-.1132; Optimization 7H2O-solo/ CONF18 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/CONF18/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 6 7 7 7 9 10 11 11 12 13 13 16 16 19 19 2 3 20 11 5 11 6 9 7 8 10 14 16 19 12 17 13 14 15 17 18 20 21 0.9782 0.98 1.7745 1.8485 1.8777 0.9648 0.9771 0.9799 1.8655 0.9651 0.9865 1.7837 1.8424 1.7711 0.9874 1.8064 1.7508 0.9834 0.9653 0.9815 0.9652 0.9868 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 3 3 6 6 6 6 8 8 10 2 2 2 4 4 12 12 12 14 9 9 17 10 10 20 1 1 1 2 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 3 20 20 11 6 9 9 8 10 14 10 14 14 4 12 17 12 17 17 14 15 15 17 18 18 20 21 21 102.974 103.6344 96.8899 166.3824 92.5581 92.0788 105.0027 123.2471 100.1561 103.3249 106.2534 117.714 103.0637 125.8662 108.1333 90.7182 106.508 121.3253 101.2879 103.422 108.5807 105.2012 97.0022 107.8072 105.084 95.0255 110.9561 105.2004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 7 11 7 11 1 1 5 5 7 11 7 11 1 3 6 9 10 12 14 17 20 3 6 9 10 12 14 17 20 5 7 16 19 13 13 16 19 5 7 16 19 13 13 16 19 10 1 1 3 5 2 3 6 10 1 1 3 5 2 3 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.7381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.3082 170.8269 168.6269 171.0859 172.0293 172.4721 170.9692 190.9287 180.3463 179.9019 186.6905 179.4248 177.611 188.799 176.2343 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 3 20 2 2 20 20 2 2 3 3 1 1 1 3 3 3 9 9 9 3 3 6 6 6 6 8 8 10 10 6 6 8 8 14 14 2 2 4 4 17 17 2 2 4 4 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 2 2 5 5 5 5 19 19 19 19 11 11 11 7 7 7 7 7 7 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 11 11 6 9 6 9 10 21 10 21 4 12 17 8 10 14 8 10 14 17 18 17 18 12 15 12 15 12 15 20 21 20 21 20 21 14 15 14 15 14 15 9 18 9 18 9 18 -14.1712 86.3476 76.4463 -28.5607 -27.6275 -132.6345 -70.4572 177.8441 33.7957 -77.903 172.9122 -59.8064 42.3213 145.314 29.1219 -75.8497 -123.8596 119.9484 14.9767 30.974 -76.2425 -60.6517 -167.8683 37.4882 -75.793 178.3311 65.0499 -65.4654 -178.7466 -28.2349 78.7164 -158.2088 -51.2575 75.9831 -177.0655 25.2218 135.252 164.5346 -85.4351 -67.3791 42.6511 -35.0091 74.2206 -169.6621 -60.4324 73.1558 -177.6145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00021 0.00031 0.00102 0.00128 0.00142 0.00157 0.00243 0.00274 0.00299 0.00378 0.00439 0.00467 0.00552 0.00601 0.00663 0.00823 0.00847 0.00883 0.00929 0.00969 0.00988 0.01058 0.01169 0.01230 0.01256 0.01336 0.01351 0.01381 0.01526 0.01554 0.01624 0.01683 0.01774 0.01877 0.01930 0.02212 0.04242 0.04876 0.05027 0.05347 0.05458 0.05667 0.06379 0.40086 0.41935 0.42362 0.43450 0.43989 0.44185 0.45185 0.46613 0.47104 0.52599 0.52682 0.52698 0.52701 0.52779 Angle between quadratic step and forces= 68.51 degrees. 1 2 3 0.00191559 0.00000252 0.00000000 0.00000257 0.00000070 0.00000070 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 1.84862 1.85188 3.35330 3.49308 3.54831 1.82321 1.84651 1.85174 3.52535 1.82378 1.86421 3.37068 3.48172 3.34685 1.86596 3.41361 3.30860 1.85830 1.82407 1.85470 1.82388 1.86478 1.82400 1.79723 1.80876 1.69105 2.90392 1.61544 1.60708 1.83264 2.15107 1.74805 1.80336 1.85447 2.05450 1.79880 2.19678 1.88728 1.58333 1.85892 2.11753 1.76781 1.80505 1.89509 1.83611 1.69301 1.88159 1.83406 1.65851 1.93655 1.83609 2.97994 2.93753 2.98149 2.94309 2.98601 3.00248 3.01021 2.98397 3.33233 3.14764 3.13988 3.25836 3.13155 3.09990 3.29516 3.07587 -0.24733 1.50705 1.33424 -0.49848 -0.48219 -2.31491 -1.22971 3.10397 0.58985 -1.35966 3.01789 -1.04382 0.73865 2.53621 0.50827 -1.32383 -2.16176 2.09350 0.26139 0.54060 -1.33068 -1.05857 -2.92985 0.65429 -1.32284 3.11247 1.13533 -1.14259 -3.11972 -0.49279 1.37386 -2.76127 -0.89461 1.32616 -3.09038 0.44020 2.36059 2.87167 -1.49112 -1.17599 0.74440 -0.61102 1.29539 -2.96116 -1.05474 1.27681 -3.09996 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00051 -0.00002 0.00004 0.00000 0.00002 0.00002 -0.00028 0.00001 -0.00001 0.00040 -0.00035 0.00016 0.00001 -0.00050 -0.00006 -0.00001 0.00000 0.00006 -0.00001 -0.00006 -0.00001 -0.00003 0.00030 -0.00049 0.00069 -0.00003 -0.00036 -0.00020 -0.00035 -0.00061 0.00296 -0.00004 -0.00107 -0.00127 0.00178 0.00020 -0.00075 -0.00003 -0.00233 0.00110 -0.00030 0.00042 0.00006 0.00013 0.00108 0.00002 -0.00007 -0.00028 0.00002 -0.00011 0.00011 0.00019 -0.00014 0.00007 -0.00063 0.00051 0.00004 0.00007 0.00092 -0.00094 0.00024 0.00055 -0.00003 -0.00093 0.00010 -0.00361 -0.00406 0.00002 0.00021 -0.00022 -0.00003 0.00101 0.00134 0.00091 0.00123 0.00001 0.00191 0.00283 0.00067 0.00115 0.00210 0.00039 0.00087 0.00182 0.00014 -0.00014 0.00017 -0.00011 -0.00344 -0.00376 -0.00162 -0.00194 -0.00311 -0.00343 -0.00136 -0.00144 -0.00064 -0.00072 0.00141 0.00134 0.00282 0.00296 0.00520 0.00534 0.00324 0.00339 0.00059 0.00197 0.00052 0.00190 0.00073 0.00211 -0.00002 0.00001 0.00051 -0.00002 0.00004 0.00000 0.00002 0.00002 -0.00028 0.00001 -0.00001 0.00040 -0.00035 0.00016 0.00001 -0.00050 -0.00006 -0.00001 0.00000 0.00006 -0.00001 -0.00006 -0.00001 -0.00003 0.00030 -0.00049 0.00069 -0.00003 -0.00036 -0.00020 -0.00035 -0.00061 0.00296 -0.00004 -0.00107 -0.00127 0.00178 0.00020 -0.00075 -0.00003 -0.00233 0.00110 -0.00030 0.00042 0.00006 0.00013 0.00108 0.00002 -0.00007 -0.00028 0.00002 -0.00011 0.00010 0.00019 -0.00014 0.00007 -0.00063 0.00051 0.00004 0.00007 0.00092 -0.00094 0.00024 0.00055 -0.00003 -0.00093 0.00010 -0.00361 -0.00406 0.00002 0.00021 -0.00022 -0.00003 0.00101 0.00134 0.00091 0.00123 0.00001 0.00191 0.00283 0.00067 0.00115 0.00210 0.00039 0.00087 0.00182 0.00014 -0.00014 0.00017 -0.00011 -0.00344 -0.00376 -0.00162 -0.00194 -0.00311 -0.00343 -0.00136 -0.00144 -0.00064 -0.00072 0.00141 0.00134 0.00282 0.00296 0.00520 0.00534 0.00324 0.00339 0.00059 0.00197 0.00052 0.00190 0.00073 0.00211 1.84860 1.85189 3.35381 3.49305 3.54834 1.82322 1.84653 1.85176 3.52507 1.82379 1.86419 3.37108 3.48137 3.34701 1.86597 3.41312 3.30854 1.85829 1.82407 1.85476 1.82387 1.86472 1.82399 1.79721 1.80906 1.69056 2.90461 1.61542 1.60671 1.83244 2.15072 1.74744 1.80632 1.85443 2.05343 1.79753 2.19856 1.88748 1.58258 1.85889 2.11520 1.76890 1.80476 1.89551 1.83617 1.69313 1.88267 1.83408 1.65844 1.93627 1.83611 2.97984 2.93764 2.98169 2.94296 2.98608 3.00185 3.01071 2.98401 3.33240 3.14856 3.13894 3.25861 3.13210 3.09986 3.29424 3.07597 -0.25094 1.50299 1.33426 -0.49827 -0.48241 -2.31494 -1.22870 3.10530 0.59075 -1.35843 3.01790 -1.04191 0.74148 2.53688 0.50943 -1.32172 -2.16137 2.09436 0.26321 0.54074 -1.33082 -1.05841 -2.92997 0.65085 -1.32660 3.11084 1.13339 -1.14570 -3.12315 -0.49415 1.37242 -2.76191 -0.89533 1.32757 -3.08904 0.44302 2.36356 2.87687 -1.48578 -1.17275 0.74779 -0.61043 1.29736 -2.96064 -1.05285 1.27754 -3.09785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.009187 0.001916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.208295e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.7496316471 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) -0.0181634212 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978249 0.000000 0.979972 1.532243 0.000000 3.513045 2.537204 3.891508 0.000000 2.837951 3.086995 1.877682 4.817658 0.000000 2.984045 3.151309 2.155052 4.762894 0.977128 0.000000 3.689798 3.703202 3.253775 4.937899 2.829316 1.865534 0.000000 4.584173 4.654998 4.119730 5.842999 3.493496 2.527019 0.965104 0.000000 3.000975 2.967262 2.149274 4.249921 0.979900 1.552644 3.218974 3.957706 0.000000 3.241627 3.383820 2.997477 4.901970 3.105258 2.258851 0.986496 1.561263 3.603437 0.000000 2.808666 1.848457 3.043682 0.964802 3.870723 3.798782 4.073883 5.000866 3.342470 4.077140 0.000000 3.219735 2.351153 3.349705 1.564371 3.909895 3.601576 3.484396 4.348081 3.452302 3.582424 0.987426 0.000000 4.297234 3.659596 4.240663 3.220925 4.301440 3.640739 2.760383 3.353545 4.025631 3.099772 2.730592 1.750834 0.000000 3.957234 3.517197 3.762283 3.756928 3.645822 2.862792 1.783688 2.390421 3.554754 2.224899 3.066036 2.198120 0.983372 0.000000 4.973303 4.312383 4.792886 3.613840 4.541160 3.922903 3.212363 3.690380 4.139700 3.767046 3.170225 2.252587 0.965257 1.548070 0.000000 3.779228 3.303501 3.275389 3.423126 2.814155 3.205190 4.432035 5.226638 1.842449 4.858433 2.775231 3.080091 4.032456 3.998383 3.926205 0.000000 3.265466 2.600692 2.987958 2.450739 3.046623 3.280881 4.224347 5.099546 2.190612 4.521305 1.806406 2.221799 3.456455 3.555106 3.501871 0.981465 0.000000 3.976315 3.576421 3.519268 3.768555 3.235848 3.830118 5.228684 6.042678 2.326751 5.568891 3.242388 3.763070 4.911997 4.891076 4.850131 0.965154 1.545257 0.000000 2.752158 3.108787 2.988747 4.961171 3.975784 3.437437 2.740987 3.264022 4.503856 1.771074 4.289174 4.051834 4.083817 3.481374 4.946852 5.663332 5.146909 6.192774 0.000000 1.774492 2.219050 2.127530 4.335541 3.440789 3.101569 2.923442 3.647334 3.891190 2.101587 3.641856 3.604129 4.032737 3.509367 4.869307 4.970508 4.437643 5.404834 0.986798 0.000000 3.188347 3.759311 3.345413 5.826147 4.254733 3.789632 3.253252 3.615245 4.932049 2.300248 5.131323 4.956130 4.981482 4.301766 5.808574 6.275661 5.846087 6.744679 0.965218 1.550769 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:-.3168,-1.5557,-1.3076;.2591,-.7948,-1.523;-.122,-1.718,-.361;1.7964,1.083,-2.2629;.2849,-1.5668,1.4658;-.3033,-.7946,1.5777;-1.4702,.6518,1.4148;-2.063,.9356,2.1216;1.1679,-1.1874,1.2743;-2.0477,.3278,.6835;1.3818,.6733,-1.4941;.9274,1.398,-1.0008;.0803,2.496,.0679;-.4722,1.8975,.6188;.7189,2.8845,.6787;2.7429,-.4794,.632;2.3708,-.0803,-.1838;3.2923,-1.2114,.3255;-2.7315,-.3322,-.811;-1.9137,-.8184,-1.0729;-3.3831,-1.0179,-.6191; 1.3000759 0.9695212 0.8760743 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= 2.88D-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 -535.360898471944 -535.360898472 1 5.335122044798e+02 -2.045483039811e+03 5.868698657621e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.00D+01 1.15D+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= 1.25D+00 1.59D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.16D-02 1.26D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.35D-05 6.15D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.52D-08 2.51D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.64D-11 6.71D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.74D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.229 -0.158 73.808 -1.248 0.377 75.650 72.554 0.107 68.636 -1.786 0.218 70.440 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2288.800S Mon Apr 24 18:25:33 2023 -19.13064 -19.12909 -19.12534 -19.12330 -19.12315 -19.11434 -19.11138 -1.02823 -1.02055 -1.01439 -1.01026 -1.00223 -1.00165 -0.98998 -0.54601 -0.54263 -0.53166 -0.52757 -0.52614 -0.52101 -0.52007 -0.43330 -0.42956 -0.41021 -0.39968 -0.39294 -0.38746 -0.37162 -0.33182 -0.32974 -0.32443 -0.32340 -0.32161 -0.31659 -0.31131 0.00726 0.04275 0.05419 0.05963 0.08492 0.08981 0.10302 0.11404 0.11910 0.13772 0.14572 0.14927 0.15248 0.15501 0.16132 0.17124 0.17529 0.18381 0.19736 0.20929 0.21083 0.21410 0.22398 0.23343 0.24437 0.25390 0.25728 0.26557 0.26800 0.27311 0.27647 0.27998 0.28913 0.29834 0.30678 0.34916 0.38055 0.39796 0.41729 0.45733 0.47022 0.47301 0.50690 0.51462 0.52221 0.53707 0.55592 0.56326 0.57047 0.58321 0.58544 0.61437 0.62388 0.63486 0.64928 0.67918 0.91812 0.93137 0.96489 0.97448 0.98267 1.00194 1.00587 1.01536 1.03239 1.03967 1.04200 1.04896 1.06275 1.06684 1.08783 1.09043 1.09655 1.10457 1.10793 1.12944 1.14380 1.21140 1.22370 1.24431 1.26969 1.27709 1.29667 1.31130 1.31640 1.32557 1.35766 1.36046 1.36538 1.38746 1.41038 1.42221 1.43577 1.45360 1.46427 1.49049 1.51749 1.54080 1.55132 1.57121 1.59729 1.61170 1.62838 1.67510 1.68729 1.69975 1.73378 1.74473 1.77034 1.78782 1.83729 1.84282 2.01512 2.02506 2.03369 2.04768 2.05336 2.21703 2.25647 2.28828 2.29189 2.31854 2.34664 2.36395 2.38251 2.43340 2.55198 2.56750 2.57756 2.59727 2.60412 2.68024 2.69544 2.71164 2.72729 2.73375 2.75547 2.77285 2.81177 2.83540 3.06231 3.07617 3.08681 3.09283 3.10752 3.11416 3.12676 3.12771 3.14112 3.15246 3.15762 3.16264 3.18580 3.20687 3.29611 3.30912 3.31158 3.32020 3.33051 3.34247 3.39124 3.68483 3.69258 3.70178 3.71503 3.71878 3.73884 3.79562 3.89481 3.90469 3.91008 3.92219 3.93273 3.94200 3.96091 4.99388 5.00723 5.01870 5.02461 5.04044 5.05341 5.05601 5.33810 5.37826 5.39915 5.43002 5.44196 5.47318 5.48833 5.64740 5.65535 5.66341 5.67116 5.67505 5.72739 5.74466 49.86884 49.87420 49.89801 49.90930 49.93040 49.93128 49.96730 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 -0.726971 0.377865 0.338077 0.346700 -0.765121 0.373760 -0.736729 0.343717 0.399118 0.413554 -0.764176 0.418515 -0.710358 0.398976 0.311527 -0.728950 0.405995 0.316991 -0.752278 0.417916 0.321873 -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 -0.011030 0.007756 0.020541 0.001039 0.000145 -0.005964 -0.012488 -0.00000 2.03818955e-01 1.24472995e+00 2.28589684e-01 7.82290789e+01 -1.57779706e-01 7.38083127e+01 -1.24786254e+00 3.77069921e-01 7.56496973e+01 -15.1642 -5.4910 0.0004 0.0011 0.0012 12.2642 27.3363 47.6360 53.6550 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 26.8539 47.6282 53.4070 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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:-.2809,.9027,-1.8417;.5948,.5943,-1.5332;-.8861,.201,-1.5229;2.9426,-.1457,-.9188;-1.7547,-1.1507,-.5513;-1.6314,-.6811,.2966;-1.1959,.4615,1.7056;-1.7498,.5715,2.4881;-.9822,-1.7491,-.6245;-1.2063,1.3289,1.2357;2.0089,-.2596,-.704;1.9257,-.1173,.2696;1.5212,.049,1.9649;.5441,.1598,1.9567;1.6763,-.7972,2.4026;.6049,-2.6461,-.8912;1.1884,-1.857,-.8992;.6107,-2.9721,-1.7996;-.9907,2.6918,.1255;-.7351,2.1341,-.6474;-1.8414,3.0805,-.1132; 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:-.2809,.9027,-1.8417;.5948,.5943,-1.5332;-.8861,.201,-1.5229;2.9426,-.1457,-.9188;-1.7547,-1.1507,-.5513;-1.6314,-.6811,.2966;-1.1959,.4615,1.7056;-1.7498,.5715,2.4881;-.9822,-1.7491,-.6245;-1.2063,1.3289,1.2357;2.0089,-.2596,-.704;1.9257,-.1173,.2696;1.5212,.049,1.9649;.5441,.1598,1.9567;1.6763,-.7972,2.4026;.6049,-2.6461,-.8912;1.1884,-1.857,-.8992;.6107,-2.9721,-1.7996;-.9907,2.6918,.1255;-.7351,2.1341,-.6474;-1.8414,3.0805,-.1132; 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/ CONF18 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 35 389.7496316471 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) -0.0181634212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978249 0.000000 0.979972 1.532243 0.000000 3.513045 2.537204 3.891508 0.000000 2.837951 3.086995 1.877682 4.817658 0.000000 2.984045 3.151309 2.155052 4.762894 0.977128 0.000000 3.689798 3.703202 3.253775 4.937899 2.829316 1.865534 0.000000 4.584173 4.654998 4.119730 5.842999 3.493496 2.527019 0.965104 0.000000 3.000975 2.967262 2.149274 4.249921 0.979900 1.552644 3.218974 3.957706 0.000000 3.241627 3.383820 2.997477 4.901970 3.105258 2.258851 0.986496 1.561263 3.603437 0.000000 2.808666 1.848457 3.043682 0.964802 3.870723 3.798782 4.073883 5.000866 3.342470 4.077140 0.000000 3.219735 2.351153 3.349705 1.564371 3.909895 3.601576 3.484396 4.348081 3.452302 3.582424 0.987426 0.000000 4.297234 3.659596 4.240663 3.220925 4.301440 3.640739 2.760383 3.353545 4.025631 3.099772 2.730592 1.750834 0.000000 3.957234 3.517197 3.762283 3.756928 3.645822 2.862792 1.783688 2.390421 3.554754 2.224899 3.066036 2.198120 0.983372 0.000000 4.973303 4.312383 4.792886 3.613840 4.541160 3.922903 3.212363 3.690380 4.139700 3.767046 3.170225 2.252587 0.965257 1.548070 0.000000 3.779228 3.303501 3.275389 3.423126 2.814155 3.205190 4.432035 5.226638 1.842449 4.858433 2.775231 3.080091 4.032456 3.998383 3.926205 0.000000 3.265466 2.600692 2.987958 2.450739 3.046623 3.280881 4.224347 5.099546 2.190612 4.521305 1.806406 2.221799 3.456455 3.555106 3.501871 0.981465 0.000000 3.976315 3.576421 3.519268 3.768555 3.235848 3.830118 5.228684 6.042678 2.326751 5.568891 3.242388 3.763070 4.911997 4.891076 4.850131 0.965154 1.545257 0.000000 2.752158 3.108787 2.988747 4.961171 3.975784 3.437437 2.740987 3.264022 4.503856 1.771074 4.289174 4.051834 4.083817 3.481374 4.946852 5.663332 5.146909 6.192774 0.000000 1.774492 2.219050 2.127530 4.335541 3.440789 3.101569 2.923442 3.647334 3.891190 2.101587 3.641856 3.604129 4.032737 3.509367 4.869307 4.970508 4.437643 5.404834 0.986798 0.000000 3.188347 3.759311 3.345413 5.826147 4.254733 3.789632 3.253252 3.615245 4.932049 2.300248 5.131323 4.956130 4.981482 4.301766 5.808574 6.275661 5.846087 6.744679 0.965218 1.550769 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:-.3168,-1.5557,-1.3076;.2591,-.7948,-1.523;-.122,-1.718,-.361;1.7964,1.083,-2.2629;.2849,-1.5668,1.4658;-.3033,-.7946,1.5777;-1.4702,.6518,1.4148;-2.063,.9356,2.1216;1.1679,-1.1874,1.2743;-2.0477,.3278,.6835;1.3818,.6733,-1.4941;.9274,1.398,-1.0008;.0803,2.496,.0679;-.4722,1.8975,.6188;.7189,2.8845,.6787;2.7429,-.4794,.632;2.3708,-.0803,-.1838;3.2923,-1.2114,.3255;-2.7315,-.3322,-.811;-1.9137,-.8184,-1.0729;-3.3831,-1.0179,-.6191; 1.3000759 0.9695212 0.8760743 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= 2.88D-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 -535.360898471941 -535.360898472 1 5.335121758386e+02 -2.045483031479e+03 5.868698860717e+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. PT52.600S Mon Apr 24 18:25:40 2023 -19.13064 -19.12909 -19.12534 -19.12330 -19.12315 -19.11434 -19.11138 -1.02823 -1.02055 -1.01439 -1.01026 -1.00223 -1.00165 -0.98998 -0.54601 -0.54263 -0.53166 -0.52757 -0.52614 -0.52101 -0.52007 -0.43330 -0.42956 -0.41021 -0.39968 -0.39294 -0.38746 -0.37162 -0.33182 -0.32974 -0.32443 -0.32340 -0.32161 -0.31659 -0.31131 0.00726 0.04275 0.05419 0.05963 0.08492 0.08981 0.10302 0.11404 0.11910 0.13772 0.14572 0.14927 0.15248 0.15501 0.16132 0.17124 0.17529 0.18381 0.19736 0.20929 0.21083 0.21410 0.22398 0.23343 0.24437 0.25390 0.25728 0.26557 0.26800 0.27311 0.27647 0.27998 0.28913 0.29834 0.30678 0.34916 0.38055 0.39796 0.41729 0.45733 0.47022 0.47301 0.50690 0.51462 0.52221 0.53707 0.55592 0.56326 0.57047 0.58321 0.58544 0.61437 0.62388 0.63486 0.64928 0.67918 0.91812 0.93137 0.96489 0.97448 0.98267 1.00194 1.00587 1.01536 1.03239 1.03967 1.04200 1.04896 1.06275 1.06684 1.08783 1.09043 1.09655 1.10457 1.10793 1.12944 1.14380 1.21140 1.22370 1.24431 1.26969 1.27709 1.29667 1.31130 1.31640 1.32557 1.35766 1.36046 1.36538 1.38746 1.41038 1.42221 1.43577 1.45360 1.46427 1.49049 1.51749 1.54080 1.55132 1.57121 1.59729 1.61170 1.62838 1.67510 1.68730 1.69975 1.73378 1.74473 1.77034 1.78782 1.83729 1.84282 2.01512 2.02506 2.03369 2.04768 2.05336 2.21703 2.25647 2.28828 2.29189 2.31854 2.34664 2.36395 2.38251 2.43340 2.55198 2.56750 2.57756 2.59727 2.60412 2.68024 2.69544 2.71164 2.72729 2.73375 2.75547 2.77285 2.81177 2.83540 3.06231 3.07617 3.08681 3.09283 3.10752 3.11416 3.12676 3.12771 3.14112 3.15246 3.15762 3.16264 3.18580 3.20687 3.29611 3.30912 3.31158 3.32020 3.33051 3.34247 3.39124 3.68483 3.69258 3.70178 3.71503 3.71878 3.73885 3.79562 3.89481 3.90469 3.91009 3.92219 3.93273 3.94200 3.96091 4.99388 5.00723 5.01870 5.02461 5.04044 5.05341 5.05601 5.33810 5.37826 5.39915 5.43002 5.44196 5.47318 5.48833 5.64740 5.65535 5.66341 5.67116 5.67506 5.72739 5.74466 49.86884 49.87420 49.89801 49.90930 49.93040 49.93128 49.96730 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 -0.726970 0.377864 0.338076 0.346700 -0.765122 0.373760 -0.736729 0.343717 0.399118 0.413553 -0.764176 0.418515 -0.710358 0.398976 0.311526 -0.728949 0.405995 0.316991 -0.752277 0.417916 0.321873 0.00000 0.5181 3.1638 0.5810 3.2581 -34.2432 -52.4547 -48.0346 4.3558 -15.4866 4.8066 10.6676 -7.5439 -3.1238 4.3558 -15.4866 4.8066 -15.3120 20.0154 -4.6771 15.8055 -25.8248 1.0084 1.0077 33.9785 8.1451 -10.9465 -689.2223 -603.6302 -390.8171 1.9955 -102.0861 39.1298 37.4945 -84.1653 5.5459 -163.6625 -188.7706 -177.4910 12.0369 -7.4865 7.3244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3608985 RMSD=6.546e-09 Dipole=0.7150008,-0.2209808,1.0407162 Quadrupole=4.7732015,-6.5802312,1.8070296,-9.9909428,-8.2203997,1.9071589 PG=C01 [X(H14O7)] 0 -0.2808657452 0.9027405209 -1.8416556403 0 0.5947676613 0.5943449335 -1.5332248823 0 -0.8860834413 0.2009692953 -1.5229483232 0 2.9425829705 -0.1457117967 -0.9188287633 0 -1.7547250039 -1.150727851 -0.5513169662 0 -1.6313950721 -0.6810573806 0.296609517 0 -1.1958686411 0.4614911271 1.7055518715 0 -1.7498349977 0.5715460235 2.4881341621 0 -0.9822364088 -1.7491477671 -0.6245191133 0 -1.2062598877 1.3288547122 1.2357159085 0 2.0089333417 -0.2596191864 -0.7039632094 0 1.9256803001 -0.1172886479 0.2695977558 0 1.5211726005 0.04902784 1.964923978 0 0.5440956387 0.1598078126 1.9566586144 0 1.6762539294 -0.7972125251 2.402585756 0 0.6048765152 -2.6461420992 -0.8911505197 0 1.1884054734 -1.8570272255 -0.8992160645 0 0.6106795715 -2.9721089027 -1.7995743297 0 -0.9907447034 2.6918133774 0.125490052 0 -0.7351374797 2.1341209387 -0.6474354422 0 -1.8413984995 3.0804974112 -0.1131684472 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:-.2809,.9027,-1.8417;.5948,.5943,-1.5332;-.8861,.201,-1.5229;2.9426,-.1457,-.9188;-1.7547,-1.1507,-.5513;-1.6314,-.6811,.2966;-1.1959,.4615,1.7056;-1.7498,.5715,2.4881;-.9822,-1.7491,-.6245;-1.2063,1.3289,1.2357;2.0089,-.2596,-.704;1.9257,-.1173,.2696;1.5212,.049,1.9649;.5441,.1598,1.9567;1.6763,-.7972,2.4026;.6049,-2.6461,-.8912;1.1884,-1.857,-.8992;.6107,-2.9721,-1.7996;-.9907,2.6918,.1255;-.7351,2.1341,-.6474;-1.8414,3.0805,-.1132; 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/ CONF18 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 35 389.7496316471 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) -0.0181634212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978249 0.000000 0.979972 1.532243 0.000000 3.513045 2.537204 3.891508 0.000000 2.837951 3.086995 1.877682 4.817658 0.000000 2.984045 3.151309 2.155052 4.762894 0.977128 0.000000 3.689798 3.703202 3.253775 4.937899 2.829316 1.865534 0.000000 4.584173 4.654998 4.119730 5.842999 3.493496 2.527019 0.965104 0.000000 3.000975 2.967262 2.149274 4.249921 0.979900 1.552644 3.218974 3.957706 0.000000 3.241627 3.383820 2.997477 4.901970 3.105258 2.258851 0.986496 1.561263 3.603437 0.000000 2.808666 1.848457 3.043682 0.964802 3.870723 3.798782 4.073883 5.000866 3.342470 4.077140 0.000000 3.219735 2.351153 3.349705 1.564371 3.909895 3.601576 3.484396 4.348081 3.452302 3.582424 0.987426 0.000000 4.297234 3.659596 4.240663 3.220925 4.301440 3.640739 2.760383 3.353545 4.025631 3.099772 2.730592 1.750834 0.000000 3.957234 3.517197 3.762283 3.756928 3.645822 2.862792 1.783688 2.390421 3.554754 2.224899 3.066036 2.198120 0.983372 0.000000 4.973303 4.312383 4.792886 3.613840 4.541160 3.922903 3.212363 3.690380 4.139700 3.767046 3.170225 2.252587 0.965257 1.548070 0.000000 3.779228 3.303501 3.275389 3.423126 2.814155 3.205190 4.432035 5.226638 1.842449 4.858433 2.775231 3.080091 4.032456 3.998383 3.926205 0.000000 3.265466 2.600692 2.987958 2.450739 3.046623 3.280881 4.224347 5.099546 2.190612 4.521305 1.806406 2.221799 3.456455 3.555106 3.501871 0.981465 0.000000 3.976315 3.576421 3.519268 3.768555 3.235848 3.830118 5.228684 6.042678 2.326751 5.568891 3.242388 3.763070 4.911997 4.891076 4.850131 0.965154 1.545257 0.000000 2.752158 3.108787 2.988747 4.961171 3.975784 3.437437 2.740987 3.264022 4.503856 1.771074 4.289174 4.051834 4.083817 3.481374 4.946852 5.663332 5.146909 6.192774 0.000000 1.774492 2.219050 2.127530 4.335541 3.440789 3.101569 2.923442 3.647334 3.891190 2.101587 3.641856 3.604129 4.032737 3.509367 4.869307 4.970508 4.437643 5.404834 0.986798 0.000000 3.188347 3.759311 3.345413 5.826147 4.254733 3.789632 3.253252 3.615245 4.932049 2.300248 5.131323 4.956130 4.981482 4.301766 5.808574 6.275661 5.846087 6.744679 0.965218 1.550769 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:-.3168,-1.5557,-1.3076;.2591,-.7948,-1.523;-.122,-1.718,-.361;1.7964,1.083,-2.2629;.2849,-1.5668,1.4658;-.3033,-.7946,1.5777;-1.4702,.6518,1.4148;-2.063,.9356,2.1216;1.1679,-1.1874,1.2743;-2.0477,.3278,.6835;1.3818,.6733,-1.4941;.9274,1.398,-1.0008;.0803,2.496,.0679;-.4722,1.8975,.6188;.7189,2.8845,.6787;2.7429,-.4794,.632;2.3708,-.0803,-.1838;3.2923,-1.2114,.3255;-2.7315,-.3322,-.811;-1.9137,-.8184,-1.0729;-3.3831,-1.0179,-.6191; 1.3000759 0.9695212 0.8760743 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= 2.88D-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 -535.360898471941 -535.360898472 1 5.335121758386e+02 -2.045483031479e+03 5.868698860717e+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 7.7925 159.11 0.0476 0.000 35 36 0.69342 -535.074527997 2 Singlet-A 7.9169 156.61 0.0435 0.000 33 36 0.10553 34 36 0.67703 3 Singlet-A 8.0051 154.88 0.0158 0.000 32 36 0.28948 33 36 0.59383 33 37 -0.10294 34 36 -0.13294 4 Singlet-A 8.0177 154.64 0.0057 0.000 31 36 -0.13389 32 36 0.59517 33 36 -0.28649 5 Singlet-A 8.1107 152.86 0.1179 0.000 31 36 0.65422 32 36 0.14055 33 37 -0.11791 6 Singlet-A 8.2144 150.94 0.1038 0.000 29 37 0.10462 30 36 0.66874 7 Singlet-A 8.2802 149.74 0.1851 0.000 29 36 0.67395 30 37 0.12001 8 Singlet-A 8.8339 140.35 0.0030 0.000 33 36 -0.10420 35 37 0.67143 9 Singlet-A 8.9521 138.50 0.0204 0.000 31 36 -0.13602 31 37 0.12501 31 38 -0.10229 32 37 0.13880 33 37 -0.20063 34 37 0.55903 34 38 -0.11193 35 38 0.16249 10 Singlet-A 9.0185 137.48 0.0138 0.000 31 37 0.13493 33 36 0.13751 33 37 0.51068 33 38 0.18802 33 39 -0.10280 34 37 0.25093 35 37 0.12739 35 38 -0.12386 11 Singlet-A 9.0877 136.43 0.0279 0.000 31 37 0.49202 31 38 -0.11087 32 37 0.26455 33 38 0.12160 34 37 -0.26253 12 Singlet-A 9.1435 135.60 0.0286 0.000 33 37 0.16319 34 37 -0.11894 35 38 0.59725 35 39 -0.15150 35 41 0.11770 13 Singlet-A 9.1672 135.25 0.0362 0.000 29 37 0.19996 30 37 0.10413 31 37 -0.19921 32 37 0.52156 32 39 0.12168 33 37 0.13194 34 38 0.13369 35 39 -0.16326 14 Singlet-A 9.2276 134.36 0.0123 0.000 28 36 -0.16328 29 37 -0.12834 30 37 -0.13611 31 37 -0.13067 31 38 0.10172 32 37 0.18500 32 38 -0.24656 34 38 -0.32749 35 39 0.34932 15 Singlet-A 9.2377 134.22 0.0183 0.000 29 36 -0.11085 29 37 0.17028 30 37 0.48278 30 39 0.12025 32 38 0.10809 33 39 -0.15491 34 38 -0.19515 34 39 -0.11638 35 38 0.14176 35 39 0.20698 16 Singlet-A 9.2823 133.57 0.0219 0.000 28 36 0.26343 29 36 0.10015 29 38 -0.12487 30 37 -0.13693 31 37 -0.13788 31 38 -0.27044 32 38 0.34346 32 40 0.11723 33 38 0.11241 33 39 0.11385 34 38 -0.25317 34 39 -0.11188 17 Singlet-A 9.2986 133.34 0.0082 0.000 28 36 -0.28672 29 37 0.32443 30 37 -0.21674 32 38 0.22177 34 38 0.18294 34 39 0.12530 35 38 0.12084 35 39 0.30534 18 Singlet-A 9.3427 132.71 0.0179 0.000 28 36 0.15481 29 37 -0.31005 29 39 -0.11077 31 37 -0.13724 34 38 0.40815 35 39 0.33636 19 Singlet-A 9.4106 131.75 0.0137 0.000 28 36 0.37038 29 37 0.19807 29 39 0.10135 31 37 0.12387 32 37 -0.15550 32 38 -0.17837 33 38 -0.26780 33 39 0.20109 34 39 0.19273 35 39 0.17887 20 Singlet-A 9.4343 131.42 0.0025 0.000 28 36 -0.14002 29 37 -0.27532 30 37 0.14655 30 38 0.11190 32 38 0.22038 33 38 -0.16754 34 39 0.48065 PT2216S Mon Apr 24 18:30:19 2023 -19.13064 -19.12909 -19.12534 -19.12330 -19.12315 -19.11434 -19.11138 -1.02823 -1.02055 -1.01439 -1.01026 -1.00223 -1.00165 -0.98998 -0.54601 -0.54263 -0.53166 -0.52757 -0.52614 -0.52101 -0.52007 -0.43330 -0.42956 -0.41021 -0.39968 -0.39294 -0.38746 -0.37162 -0.33182 -0.32974 -0.32443 -0.32340 -0.32161 -0.31659 -0.31131 0.00726 0.04275 0.05419 0.05963 0.08492 0.08981 0.10302 0.11404 0.11910 0.13772 0.14572 0.14927 0.15248 0.15501 0.16132 0.17124 0.17529 0.18381 0.19736 0.20929 0.21083 0.21410 0.22398 0.23343 0.24437 0.25390 0.25728 0.26557 0.26800 0.27311 0.27647 0.27998 0.28913 0.29834 0.30678 0.34916 0.38055 0.39796 0.41729 0.45733 0.47022 0.47301 0.50690 0.51462 0.52221 0.53707 0.55592 0.56326 0.57047 0.58321 0.58544 0.61437 0.62388 0.63486 0.64928 0.67918 0.91812 0.93137 0.96489 0.97448 0.98267 1.00194 1.00587 1.01536 1.03239 1.03967 1.04200 1.04896 1.06275 1.06684 1.08783 1.09043 1.09655 1.10457 1.10793 1.12944 1.14380 1.21140 1.22370 1.24431 1.26969 1.27709 1.29667 1.31130 1.31640 1.32557 1.35766 1.36046 1.36538 1.38746 1.41038 1.42221 1.43577 1.45360 1.46427 1.49049 1.51749 1.54080 1.55132 1.57121 1.59729 1.61170 1.62838 1.67510 1.68730 1.69975 1.73378 1.74473 1.77034 1.78782 1.83729 1.84282 2.01512 2.02506 2.03369 2.04768 2.05336 2.21703 2.25647 2.28828 2.29189 2.31854 2.34664 2.36395 2.38251 2.43340 2.55198 2.56750 2.57756 2.59727 2.60412 2.68024 2.69544 2.71164 2.72729 2.73375 2.75547 2.77285 2.81177 2.83540 3.06231 3.07617 3.08681 3.09283 3.10752 3.11416 3.12676 3.12771 3.14112 3.15246 3.15762 3.16264 3.18580 3.20687 3.29611 3.30912 3.31158 3.32020 3.33051 3.34247 3.39124 3.68483 3.69258 3.70178 3.71503 3.71878 3.73885 3.79562 3.89481 3.90469 3.91009 3.92219 3.93273 3.94200 3.96091 4.99388 5.00723 5.01870 5.02461 5.04044 5.05341 5.05601 5.33810 5.37826 5.39915 5.43002 5.44196 5.47318 5.48833 5.64740 5.65535 5.66341 5.67116 5.67506 5.72739 5.74466 49.86884 49.87420 49.89801 49.90930 49.93040 49.93128 49.96730 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 -0.726970 0.377864 0.338076 0.346700 -0.765122 0.373760 -0.736729 0.343717 0.399118 0.413553 -0.764176 0.418515 -0.710358 0.398976 0.311526 -0.728949 0.405995 0.316991 -0.752277 0.417916 0.321873 -0.00000 0.5181 3.1638 0.5810 3.2581 -34.2432 -52.4547 -48.0346 4.3558 -15.4866 4.8066 10.6676 -7.5439 -3.1238 4.3558 -15.4866 4.8066 -15.3120 20.0154 -4.6771 15.8055 -25.8248 1.0084 1.0077 33.9785 8.1451 -10.9465 -689.2223 -603.6302 -390.8171 1.9955 -102.0861 39.1298 37.4945 -84.1653 5.5459 -163.6625 -188.7706 -177.4910 12.0369 -7.4865 7.3244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3608985 RMSD=6.546e-09 PG=C01 [X(H14O7)] 0 -0.2808657452 0.9027405209 -1.8416556403 0 0.5947676613 0.5943449335 -1.5332248823 0 -0.8860834413 0.2009692953 -1.5229483232 0 2.9425829705 -0.1457117967 -0.9188287633 0 -1.7547250039 -1.150727851 -0.5513169662 0 -1.6313950721 -0.6810573806 0.296609517 0 -1.1958686411 0.4614911271 1.7055518715 0 -1.7498349977 0.5715460235 2.4881341621 0 -0.9822364088 -1.7491477671 -0.6245191133 0 -1.2062598877 1.3288547122 1.2357159085 0 2.0089333417 -0.2596191864 -0.7039632094 0 1.9256803001 -0.1172886479 0.2695977558 0 1.5211726005 0.04902784 1.964923978 0 0.5440956387 0.1598078126 1.9566586144 0 1.6762539294 -0.7972125251 2.402585756 0 0.6048765152 -2.6461420992 -0.8911505197 0 1.1884054734 -1.8570272255 -0.8992160645 0 0.6106795715 -2.9721089027 -1.7995743297 0 -0.9907447034 2.6918133774 0.125490052 0 -0.7351374797 2.1341209387 -0.6474354422 0 -1.8413984995 3.0804974112 -0.1131684472 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:-.2809,.9027,-1.8417;.5948,.5943,-1.5332;-.8861,.201,-1.5229;2.9426,-.1457,-.9188;-1.7547,-1.1507,-.5513;-1.6314,-.6811,.2966;-1.1959,.4615,1.7056;-1.7498,.5715,2.4881;-.9822,-1.7491,-.6245;-1.2063,1.3289,1.2357;2.0089,-.2596,-.704;1.9257,-.1173,.2696;1.5212,.049,1.9649;.5441,.1598,1.9567;1.6763,-.7972,2.4026;.6049,-2.6461,-.8912;1.1884,-1.857,-.8992;.6107,-2.9721,-1.7996;-.9907,2.6918,.1255;-.7351,2.1341,-.6474;-1.8414,3.0805,-.1132; 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/ CONF18 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 35 389.7496316471 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) -0.0181634212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978249 0.000000 0.979972 1.532243 0.000000 3.513045 2.537204 3.891508 0.000000 2.837951 3.086995 1.877682 4.817658 0.000000 2.984045 3.151309 2.155052 4.762894 0.977128 0.000000 3.689798 3.703202 3.253775 4.937899 2.829316 1.865534 0.000000 4.584173 4.654998 4.119730 5.842999 3.493496 2.527019 0.965104 0.000000 3.000975 2.967262 2.149274 4.249921 0.979900 1.552644 3.218974 3.957706 0.000000 3.241627 3.383820 2.997477 4.901970 3.105258 2.258851 0.986496 1.561263 3.603437 0.000000 2.808666 1.848457 3.043682 0.964802 3.870723 3.798782 4.073883 5.000866 3.342470 4.077140 0.000000 3.219735 2.351153 3.349705 1.564371 3.909895 3.601576 3.484396 4.348081 3.452302 3.582424 0.987426 0.000000 4.297234 3.659596 4.240663 3.220925 4.301440 3.640739 2.760383 3.353545 4.025631 3.099772 2.730592 1.750834 0.000000 3.957234 3.517197 3.762283 3.756928 3.645822 2.862792 1.783688 2.390421 3.554754 2.224899 3.066036 2.198120 0.983372 0.000000 4.973303 4.312383 4.792886 3.613840 4.541160 3.922903 3.212363 3.690380 4.139700 3.767046 3.170225 2.252587 0.965257 1.548070 0.000000 3.779228 3.303501 3.275389 3.423126 2.814155 3.205190 4.432035 5.226638 1.842449 4.858433 2.775231 3.080091 4.032456 3.998383 3.926205 0.000000 3.265466 2.600692 2.987958 2.450739 3.046623 3.280881 4.224347 5.099546 2.190612 4.521305 1.806406 2.221799 3.456455 3.555106 3.501871 0.981465 0.000000 3.976315 3.576421 3.519268 3.768555 3.235848 3.830118 5.228684 6.042678 2.326751 5.568891 3.242388 3.763070 4.911997 4.891076 4.850131 0.965154 1.545257 0.000000 2.752158 3.108787 2.988747 4.961171 3.975784 3.437437 2.740987 3.264022 4.503856 1.771074 4.289174 4.051834 4.083817 3.481374 4.946852 5.663332 5.146909 6.192774 0.000000 1.774492 2.219050 2.127530 4.335541 3.440789 3.101569 2.923442 3.647334 3.891190 2.101587 3.641856 3.604129 4.032737 3.509367 4.869307 4.970508 4.437643 5.404834 0.986798 0.000000 3.188347 3.759311 3.345413 5.826147 4.254733 3.789632 3.253252 3.615245 4.932049 2.300248 5.131323 4.956130 4.981482 4.301766 5.808574 6.275661 5.846087 6.744679 0.965218 1.550769 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:-.3168,-1.5557,-1.3076;.2591,-.7948,-1.523;-.122,-1.718,-.361;1.7964,1.083,-2.2629;.2849,-1.5668,1.4658;-.3033,-.7946,1.5777;-1.4702,.6518,1.4148;-2.063,.9356,2.1216;1.1679,-1.1874,1.2743;-2.0477,.3278,.6835;1.3818,.6733,-1.4941;.9274,1.398,-1.0008;.0803,2.496,.0679;-.4722,1.8975,.6188;.7189,2.8845,.6787;2.7429,-.4794,.632;2.3708,-.0803,-.1838;3.2923,-1.2114,.3255;-2.7315,-.3322,-.811;-1.9137,-.8184,-1.0729;-3.3831,-1.0179,-.6191; 1.3000759 0.9695212 0.8760743 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.99D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366437525450 -535.380024188116 -0.013586662666 -535.380088096630 -0.000063908514 -535.380100241944 -0.000012145314 -535.380106910363 -0.000006668419 -535.380106957512 -0.000000047149 -535.380106971432 -0.000000013920 -535.380106971679 -0.000000000247 -535.380106972 8 5.334644053190e+02 -2.045617127060e+03 5.870325436725e+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. PT635.700S Mon Apr 24 18:31:40 2023 -19.13029 -19.12879 -19.12516 -19.12305 -19.12293 -19.11413 -19.11124 -1.02726 -1.01960 -1.01328 -1.00914 -1.00118 -1.00045 -0.98877 -0.54490 -0.54155 -0.53054 -0.52645 -0.52492 -0.51983 -0.51892 -0.43332 -0.42962 -0.41041 -0.39995 -0.39317 -0.38756 -0.37189 -0.33207 -0.32996 -0.32468 -0.32356 -0.32186 -0.31678 -0.31153 0.00615 0.04091 0.05263 0.05797 0.08330 0.08834 0.10153 0.11309 0.11824 0.13667 0.14454 0.14772 0.15096 0.15301 0.15981 0.16899 0.17387 0.18110 0.19443 0.20522 0.20737 0.21140 0.22168 0.22904 0.23811 0.24951 0.25401 0.26212 0.26474 0.27124 0.27386 0.27696 0.28718 0.29076 0.29948 0.33994 0.36287 0.38658 0.40379 0.43285 0.44945 0.45181 0.48342 0.49032 0.49844 0.50646 0.51129 0.52277 0.53394 0.54480 0.54621 0.55338 0.56281 0.57772 0.58246 0.59872 0.61429 0.62753 0.64894 0.66434 0.66570 0.68118 0.69054 0.71453 0.71478 0.73681 0.74764 0.76027 0.78021 0.78857 0.80369 0.81648 0.83892 0.83981 0.84976 0.86069 0.86245 0.86919 0.89168 0.90284 0.91697 0.92182 0.93426 0.93817 0.94218 0.95705 0.96352 0.97109 0.97556 0.99313 1.00486 1.00976 1.01639 1.02515 1.04455 1.04967 1.05822 1.06736 1.07929 1.08398 1.08725 1.10277 1.10603 1.11723 1.12834 1.14465 1.17249 1.18169 1.18576 1.19694 1.21200 1.22164 1.24020 1.25057 1.26189 1.27274 1.29662 1.30946 1.33378 1.33715 1.34300 1.35844 1.37736 1.38880 1.39982 1.42572 1.43302 1.46809 1.47843 1.50398 1.51379 1.52916 1.54290 1.55711 1.56275 1.57793 1.59322 1.60326 1.62253 1.64336 1.65409 1.68603 1.71114 1.73707 1.77463 1.80892 1.84923 1.86399 1.90648 1.96790 2.02965 2.05561 2.10630 2.14794 2.18407 2.20159 2.20550 2.23218 2.26318 2.32696 2.33617 2.67631 2.68571 2.71036 2.73156 2.73453 2.75912 2.78674 2.80463 2.82411 2.84761 2.86272 2.88513 2.96875 3.00662 3.09659 3.11448 3.13184 3.14276 3.15155 3.18091 3.19864 3.22370 3.22998 3.23996 3.27156 3.28417 3.30485 3.30802 3.30876 3.34700 3.36131 3.38787 3.39965 3.41670 3.41955 3.44052 3.46350 3.46601 3.48151 3.48616 3.49848 3.51036 3.52274 3.52929 3.54628 3.56876 3.57678 3.58465 3.63065 3.79312 3.82066 3.82864 3.84256 3.87131 3.91562 3.97052 4.01781 4.03175 4.04515 4.05171 4.06424 4.10823 4.14151 4.15183 4.15915 4.16686 4.18388 4.20507 4.21443 4.26155 4.32065 4.33488 4.35209 4.36327 4.38194 4.39695 4.42647 4.63268 4.63855 4.64242 4.64753 4.64906 4.74393 4.75995 4.84037 4.85695 4.86461 4.87013 4.88017 4.89196 4.89491 5.01264 5.02282 5.02816 5.05458 5.06026 5.12141 5.14328 5.16383 5.17749 5.19268 5.22083 5.22473 5.23519 5.25032 5.27007 5.27380 5.28462 5.29540 5.31193 5.31911 5.33967 5.34645 5.36122 5.37926 5.38315 5.39250 5.39884 5.41010 5.42642 5.43913 5.44508 5.44904 5.46856 5.52465 5.55953 5.58109 5.58540 5.58655 5.59440 5.60105 5.60828 5.62925 5.63391 5.69032 5.69352 5.71609 5.71905 5.74309 5.76614 5.78263 5.79158 5.81811 5.86177 5.88190 5.90521 5.92709 6.92924 6.93710 6.94981 6.96826 6.99109 7.00478 7.00920 7.01989 7.02816 7.03135 7.07004 7.07924 7.11004 7.16048 14.36002 14.36218 14.37021 14.37503 14.37795 14.38506 14.38782 14.38833 14.39373 14.39731 14.40617 14.41019 14.43918 14.44818 14.45245 14.45593 14.46835 14.47640 14.48434 14.49223 14.50826 14.66772 14.67210 14.67558 14.68563 14.68773 14.69534 14.73200 15.05469 15.06180 15.06430 15.06672 15.07169 15.08484 15.08975 50.00168 50.00591 50.01929 50.03034 50.04218 50.07392 50.07442 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 -0.792076 0.391029 0.381916 0.306637 -0.844118 0.411145 -0.734379 0.300329 0.437302 0.459137 -0.749076 0.467778 -0.778343 0.478098 0.293174 -0.762783 0.461024 0.291012 -0.801870 0.490944 0.293119 -0.00000 0.4588 3.1042 0.5416 3.1843 -34.2268 -51.6613 -47.4377 4.1616 -14.9261 4.5153 10.2151 -7.2194 -2.9957 4.1616 -14.9261 4.5153 -15.5222 18.9957 -4.7557 15.3593 -24.8494 1.2894 1.1909 32.8893 7.8348 -10.6253 -687.6995 -595.0182 -387.8172 0.6919 -97.0460 38.5051 34.7080 -83.0772 5.3733 -164.1490 -187.0458 -174.6689 11.2129 -6.7025 7.0465 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.380107 RMSD=8.382e-09 Dipole=0.6993683,-0.194475,1.0210793 Quadrupole=4.659886,-6.3633963,1.7035103,-9.5583145,-7.8912076,1.8780527 PG=C01 [X(H14O7)] 0 -0.2808657452 0.9027405209 -1.8416556403 0 0.5947676613 0.5943449335 -1.5332248823 0 -0.8860834413 0.2009692953 -1.5229483232 0 2.9425829705 -0.1457117967 -0.9188287633 0 -1.7547250039 -1.150727851 -0.5513169662 0 -1.6313950721 -0.6810573806 0.296609517 0 -1.1958686411 0.4614911271 1.7055518715 0 -1.7498349977 0.5715460235 2.4881341621 0 -0.9822364088 -1.7491477671 -0.6245191133 0 -1.2062598877 1.3288547122 1.2357159085 0 2.0089333417 -0.2596191864 -0.7039632094 0 1.9256803001 -0.1172886479 0.2695977558 0 1.5211726005 0.04902784 1.964923978 0 0.5440956387 0.1598078126 1.9566586144 0 1.6762539294 -0.7972125251 2.402585756 0 0.6048765152 -2.6461420992 -0.8911505197 0 1.1884054734 -1.8570272255 -0.8992160645 0 0.6106795715 -2.9721089027 -1.7995743297 0 -0.9907447034 2.6918133774 0.125490052 0 -0.7351374797 2.1341209387 -0.6474354422 0 -1.8413984995 3.0804974112 -0.1131684472