Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF1 gas 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 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:-.8462,.8898,-1.7127;-1.6343,.4413,-1.3265;-.5567,1.5062,-1.0229;2.2372,.1286,-.5466;-1.1802,-.2241,1.8033;-.5012,-.8942,1.6083;-2.7682,-.3964,-.3363;-2.2681,-.3907,.5166;-.7416,.6214,1.623;-3.5907,.0629,-.1623;2.5401,.578,.2638;2.546,-.1231,.922;1.0621,-.8341,-1.6224;1.27,-1.1822,-2.4908;.2999,-.1823,-1.735;.7951,-1.9933,.8464;.8141,-1.7479,-.0989;.5536,-2.9201,.8803;.3065,1.9935,.7105;1.1831,1.555,.594;.4808,2.8786,1.0332; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071331/Gau-5006.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071331/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF1 gas 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 4 5 5 5 6 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 19 11 13 6 8 9 16 8 10 19 12 20 14 15 17 17 18 20 21 0.9856 0.9693 1.5695 1.7227 1.9968 0.975 1.8614 0.9737 1.6931 0.9694 1.8625 0.9887 0.958 1.9529 0.9617 1.7043 0.9584 1.0093 1.7937 0.9768 0.9583 0.987 0.9581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A29 A30 A31 2 2 3 1 11 6 6 8 2 2 8 5 4 4 12 4 4 4 14 14 15 6 6 17 13 3 3 3 9 9 20 1 1 1 3 4 5 5 5 7 7 7 9 11 11 11 13 13 13 13 13 13 16 16 16 17 19 19 19 19 19 19 3 15 15 19 13 8 9 9 8 10 10 19 12 20 20 14 15 17 15 17 17 17 18 18 16 9 20 21 20 21 21 104.4347 106.1771 103.0866 154.4295 156.1929 103.1893 104.3193 103.605 99.2128 115.866 105.9573 160.4782 103.5776 100.2525 106.8717 125.0684 101.9622 81.9487 107.2945 127.9184 108.6249 105.1408 112.3898 106.3815 162.2854 90.1228 99.9716 126.6167 102.6865 126.104 106.7788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 5 5 1 11 1 5 5 1 11 2 6 8 15 20 2 6 8 15 20 7 16 7 13 19 7 16 7 13 19 9 1 3 5 6 9 1 3 5 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.7585 169.0616 173.7482 172.7706 184.6843 179.694 177.7926 184.5568 187.059 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 3 3 15 15 2 15 2 2 2 3 3 3 1 1 1 13 13 11 11 11 6 6 9 9 8 8 9 9 6 8 5 5 5 4 4 4 12 12 12 4 14 15 6 18 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 11 11 11 11 11 11 13 13 13 16 16 7 7 7 7 3 3 13 13 13 13 13 13 19 19 19 11 11 13 13 13 7 7 7 7 16 16 16 16 9 9 19 19 19 19 19 19 19 19 19 17 17 17 17 17 8 10 8 10 19 19 4 14 17 4 14 17 9 20 21 12 20 14 15 17 2 10 2 10 17 18 17 18 19 19 3 20 21 3 9 21 3 9 21 16 16 16 13 13 -37.6155 73.2212 67.8101 178.6468 74.9886 -35.8168 -119.9157 107.0087 -36.0526 -11.5195 -144.5952 72.3435 -50.1776 52.729 172.4532 60.6281 -49.682 -172.5604 66.1066 -41.3355 -75.3296 166.2054 31.855 -86.61 42.1636 -71.5645 -63.0817 -176.8098 47.7972 -59.9044 41.8136 -58.4383 179.5282 -7.9946 82.9072 -141.4667 -114.3572 -23.4555 112.1707 19.6967 148.406 -80.2787 68.8939 -171.7101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 398.2929194395 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= 2.55D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 21 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00216 0.00321 0.00359 0.00483 0.00506 0.00711 0.00907 0.01105 0.01452 0.01770 0.02010 0.02377 0.02749 0.03147 0.03398 0.03785 0.03959 0.04438 0.04780 0.04885 0.05046 0.05333 0.05676 0.05702 0.06071 0.06325 0.06964 0.07300 0.07398 0.07673 0.07974 0.08288 0.09292 0.09548 0.10133 0.10434 0.10730 0.10942 0.11996 0.13984 0.14342 0.14657 0.43778 0.46502 0.47538 0.48120 0.49306 0.50236 0.51212 0.51617 0.53080 0.55163 0.55835 0.55917 0.55935 0.62483 -1.56303338e-07 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 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 1.85384 1.83868 3.07481 3.39036 3.67196 1.84089 3.68133 1.84011 3.29527 1.83834 3.60354 1.86472 1.81550 3.66102 1.83028 3.26226 1.81670 1.89792 3.43262 1.85369 1.81704 1.87031 1.81711 1.83032 1.91815 1.84273 2.74969 2.60393 1.87367 1.82353 1.85054 1.71200 2.23979 1.86691 2.80707 1.78741 1.80072 1.86932 2.24181 1.75617 1.37294 1.87011 2.24508 1.89490 1.85840 2.08519 1.86926 2.72747 1.51816 1.78396 2.22670 1.76316 2.21657 1.87181 2.86961 2.90765 2.88892 3.02300 2.93149 3.27617 3.09419 3.05400 3.25392 3.29584 -0.64018 1.37991 1.25124 -3.01185 1.50442 -0.52161 -2.13938 1.77394 -0.74780 -0.20023 -2.57010 1.19134 -0.97602 0.78031 2.93270 0.84806 -1.09187 -2.92392 1.22759 -0.64043 -1.32731 2.64965 0.57191 -1.73432 0.65252 -1.44477 -1.24531 2.94058 0.85103 -1.12550 0.72922 -1.04862 3.11106 0.06786 1.59265 -2.32427 -1.77385 -0.24906 2.11721 0.41461 2.69508 -1.28752 1.19735 -2.83629 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00023 -0.00045 -0.00087 -0.00001 0.00050 -0.00001 -0.00059 -0.00001 -0.00037 0.00003 -0.00002 0.00032 0.00001 -0.00068 -0.00001 0.00005 0.00030 -0.00001 -0.00001 0.00007 -0.00001 0.00008 -0.00009 0.00015 -0.00011 -0.00046 0.00036 -0.00000 -0.00005 0.00014 -0.00028 0.00015 0.00001 0.00000 0.00023 -0.00031 0.00036 -0.00005 -0.00005 0.00004 -0.00016 -0.00016 0.00014 -0.00004 0.00004 0.00007 0.00005 0.00025 0.00000 -0.00046 0.00002 0.00007 0.00028 -0.00032 -0.00027 -0.00005 0.00047 -0.00011 0.00016 -0.00022 0.00007 0.00033 0.00001 0.00030 0.00023 0.00053 -0.00063 -0.00062 0.00014 -0.00028 0.00006 0.00025 -0.00017 0.00017 0.00052 0.00006 0.00043 -0.00019 0.00006 0.00008 -0.00018 -0.00002 -0.00005 0.00018 -0.00000 0.00023 0.00004 -0.00004 0.00007 -0.00001 0.00023 -0.00015 0.00004 -0.00023 0.00011 0.00040 0.00045 0.00034 0.00038 0.00043 0.00033 0.00002 0.00039 0.00007 0.00002 0.00009 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00010 0.00002 0.00033 0.00002 -0.00016 0.00001 0.00002 -0.00039 -0.00001 0.00046 -0.00000 0.00001 -0.00052 0.00006 0.00002 -0.00004 0.00002 -0.00007 0.00014 0.00004 -0.00005 -0.00005 0.00002 0.00006 -0.00008 0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00044 0.00007 -0.00011 0.00021 0.00016 -0.00025 -0.00009 0.00008 0.00008 -0.00004 -0.00016 0.00011 -0.00014 0.00007 0.00004 -0.00002 -0.00007 -0.00006 0.00023 -0.00012 0.00003 -0.00032 -0.00035 0.00011 -0.00007 -0.00022 -0.00021 -0.00038 -0.00047 -0.00031 -0.00040 0.00002 -0.00013 0.00008 -0.00006 0.00031 0.00009 -0.00005 0.00031 0.00018 0.00024 0.00004 0.00051 0.00003 -0.00004 -0.00022 -0.00016 0.00048 0.00052 0.00050 0.00054 0.00014 0.00008 0.00015 0.00009 0.00012 0.00011 -0.00049 -0.00036 -0.00028 0.00005 0.00014 -0.00001 -0.00007 0.00002 -0.00013 -0.00030 -0.00013 -0.00027 0.00002 0.00015 0.00005 0.00004 -0.00022 -0.00047 -0.00085 -0.00002 0.00060 0.00002 -0.00026 0.00001 -0.00053 0.00003 0.00001 -0.00008 0.00000 -0.00022 -0.00001 0.00006 -0.00022 0.00005 0.00001 0.00003 0.00001 0.00001 0.00005 0.00019 -0.00016 -0.00051 0.00038 0.00005 -0.00013 0.00016 -0.00029 0.00012 -0.00001 0.00001 0.00026 0.00013 0.00042 -0.00016 0.00016 0.00021 -0.00041 -0.00025 0.00022 0.00004 -0.00000 -0.00009 0.00016 0.00011 0.00007 -0.00042 0.00000 -0.00000 0.00022 -0.00009 -0.00039 -0.00001 0.00015 -0.00046 0.00027 -0.00028 -0.00015 0.00012 -0.00037 -0.00017 -0.00007 0.00013 -0.00061 -0.00075 0.00023 -0.00034 0.00036 0.00035 -0.00022 0.00048 0.00070 0.00030 0.00047 0.00032 0.00009 0.00004 -0.00040 -0.00019 0.00043 0.00071 0.00049 0.00077 0.00019 0.00004 0.00022 0.00007 0.00035 -0.00004 -0.00045 -0.00060 -0.00017 0.00045 0.00059 0.00033 0.00031 0.00046 0.00020 -0.00028 0.00027 -0.00019 0.00005 0.00024 1.85389 1.83871 3.07460 3.38989 3.67111 1.84087 3.68193 1.84013 3.29501 1.83835 3.60301 1.86475 1.81551 3.66094 1.83028 3.26204 1.81668 1.89798 3.43241 1.85374 1.81705 1.87034 1.81713 1.83033 1.91820 1.84292 2.74952 2.60342 1.87404 1.82358 1.85041 1.71217 2.23950 1.86703 2.80706 1.78742 1.80099 1.86945 2.24224 1.75601 1.37311 1.87031 2.24468 1.89465 1.85863 2.08524 1.86925 2.72738 1.51833 1.78407 2.22677 1.76274 2.21657 1.87181 2.86983 2.90756 2.88853 3.02299 2.93164 3.27571 3.09446 3.05372 3.25377 3.29596 -0.64055 1.37974 1.25117 -3.01173 1.50381 -0.52237 -2.13915 1.77360 -0.74744 -0.19988 -2.57032 1.19183 -0.97533 0.78061 2.93317 0.84837 -1.09178 -2.92389 1.22719 -0.64062 -1.32688 2.65035 0.57240 -1.73355 0.65270 -1.44473 -1.24509 2.94066 0.85138 -1.12554 0.72877 -1.04922 3.11089 0.06830 1.59324 -2.32394 -1.77354 -0.24860 2.11741 0.41433 2.69534 -1.28772 1.19739 -2.83605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.001450 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.387183e-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 4 5 5 5 6 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 19 11 13 6 8 9 16 8 10 19 12 20 14 15 17 17 18 20 21 0.981 0.973 1.6271 1.7941 1.9431 0.9742 1.9481 0.9737 1.7438 0.9728 1.9069 0.9868 0.9607 1.9373 0.9685 1.7263 0.9614 1.0043 1.8165 0.9809 0.9615 0.9897 0.9616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 A30 A31 2 2 3 1 11 6 6 8 2 2 8 5 4 4 12 4 4 4 14 14 15 6 6 17 13 3 3 3 9 9 20 1 1 1 3 4 5 5 5 7 7 7 9 11 11 11 13 13 13 13 13 13 16 16 16 17 19 19 19 19 19 19 3 15 15 19 13 8 9 9 8 10 10 19 12 20 20 14 15 17 15 17 17 17 18 18 16 9 20 21 20 21 21 104.8698 109.9018 105.5805 157.5454 149.1945 107.3531 104.4803 106.0283 98.0906 128.3307 106.9662 160.8333 102.4112 103.1738 107.1044 128.4465 100.6211 78.6638 107.1492 128.6338 108.57 106.4787 119.4729 107.1005 156.2723 86.9844 102.2136 127.5805 101.0217 127.0 107.2467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 5 5 1 11 1 5 5 1 2 6 8 15 20 2 6 8 15 7 16 7 13 19 7 16 7 13 9 1 3 5 6 9 1 3 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.4167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.5962 165.5228 173.2054 167.9622 187.7109 177.284 174.9813 186.4359 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 3 3 15 15 2 15 2 2 2 3 3 3 1 1 1 13 13 11 11 11 6 6 9 9 8 8 9 9 6 8 5 5 5 4 4 4 12 12 12 4 14 15 6 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 11 11 11 11 11 11 13 13 13 16 7 7 7 7 3 3 13 13 13 13 13 13 19 19 19 11 11 13 13 13 7 7 7 7 16 16 16 16 9 9 19 19 19 19 19 19 19 19 19 17 17 17 17 8 10 8 10 19 19 4 14 17 4 14 17 9 20 21 12 20 14 15 17 2 10 2 10 17 18 17 18 19 19 3 20 21 3 9 21 3 9 21 16 16 16 13 -36.6796 79.0629 71.691 -172.5665 86.197 -29.8861 -122.5773 101.6393 -42.846 -11.4723 -147.2557 68.259 -55.9221 44.7085 168.0315 48.5901 -62.5593 -167.5285 70.3357 -36.6939 -76.0492 151.8136 32.7677 -99.3694 37.3865 -82.7794 -71.351 168.4831 48.7604 -64.4866 41.7811 -60.0817 178.2507 3.8879 91.252 -133.1708 -101.634 -14.2699 121.3073 23.7551 154.4165 -73.7696 68.6028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0190166556 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:-.8462,.8898,-1.7127;-1.6343,.4413,-1.3265;-.5568,1.5062,-1.0229;2.2372,.1286,-.5467;-1.1802,-.2241,1.8033;-.5012,-.8941,1.6083;-2.7682,-.3964,-.3363;-2.268,-.3907,.5166;-.7416,.6214,1.623;-3.5907,.0629,-.1624;2.5401,.578,.2638;2.546,-.1231,.922;1.0621,-.8341,-1.6224;1.27,-1.1822,-2.4908;.2999,-.1823,-1.735;.7951,-1.9933,.8464;.8141,-1.7479,-.0989;.5536,-2.9201,.8803;.3066,1.9935,.7105;1.1831,1.555,.594;.4808,2.8786,1.0332; 0.000000 0.985641 0.000000 0.969301 1.545103 0.000000 3.383284 3.961655 3.151320 0.000000 3.703347 3.231797 3.371947 4.162414 0.000000 3.785592 3.417657 3.562003 3.631605 0.973719 0.000000 2.691265 1.722743 2.996945 5.037241 2.670032 3.027950 0.000000 2.937913 2.119165 2.982759 4.658076 1.693119 2.137079 0.988737 0.000000 3.348153 3.086914 2.796049 3.717988 0.969424 1.534547 2.996987 2.139770 0.000000 3.258759 2.307746 3.468176 5.840937 3.123558 3.687348 0.958018 1.554422 3.408381 0.000000 3.933282 4.469147 3.479571 0.974969 4.105372 3.636479 5.430196 4.911246 3.552237 6.167106 0.000000 4.413024 4.780093 4.008034 1.521726 3.830368 3.217243 5.467937 4.838490 3.442931 6.234540 0.961692 0.000000 2.573299 2.997518 2.908125 1.861386 4.139527 3.589541 4.064106 3.982731 3.988033 4.958353 2.781379 3.030036 0.000000 3.062234 3.525162 3.566436 2.536392 5.035988 4.474677 4.643995 4.710545 4.921687 5.531625 3.507023 3.794308 0.958410 0.000000 1.569521 2.072893 2.022838 2.293934 3.835664 3.510881 3.378656 3.421648 3.606518 4.203569 3.097072 3.479699 1.009267 1.585020 0.000000 4.189883 4.068230 4.191412 2.919376 2.819113 1.862454 4.079882 3.472705 3.130609 4.947791 3.161637 2.562975 2.740429 3.467046 3.191989 0.000000 3.509769 3.506305 3.649934 2.397288 3.149238 2.318045 3.836076 3.423514 3.316408 4.762913 2.918979 2.584876 1.793740 2.499801 2.322171 0.976840 0.000000 4.816458 4.577716 4.944351 3.763638 3.335613 2.397253 4.345465 3.806786 3.843287 5.211595 4.069711 3.434251 3.297445 3.859739 3.794696 0.958322 1.549398 0.000000 2.901492 3.213318 1.996809 2.964055 2.884872 3.129997 4.032506 3.514320 1.952930 4.435906 2.681724 3.088682 3.742766 4.611008 3.273282 4.018864 3.861420 4.922667 0.000000 3.143523 3.587027 2.375718 2.108762 3.195770 3.140667 4.504020 3.962616 2.373779 5.058430 1.704347 2.186563 3.261119 4.125046 3.036901 3.578318 3.394906 4.528153 0.987030 0.000000 3.640891 3.997769 2.680940 3.625423 3.602604 3.940633 4.812139 4.302460 2.633820 5.092541 3.182055 3.645286 4.601559 5.434315 4.130956 4.885577 4.774656 5.801135 0.958104 1.561468 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:-.8421,-1.5091,1.1893;-1.6272,-.9362,1.0252;-.5581,-1.7886,.3057;2.2458,-.3553,.4276;-1.1713,.9561,-1.5546;-.487,1.482,-1.1038;-2.7557,.2423,.4725;-2.2565,.5851,-.3091;-.7389,.1086,-1.7403;-3.5819,-.0993,.1282;2.5444,-.433,-.4973;2.5549,.4769,-.8083;1.0792,.0866,1.8091;1.2906,.0448,2.743;.3121,-.5488,1.6464;.8184,2.1613,.0378;.8365,1.5483,.7981;.5839,3.0214,.3896;.2997,-1.5244,-1.4781;1.1797,-1.1784,-1.195;.4668,-2.1992,-2.1374; 1.3590680 0.9993412 0.9714002 -19.14017 -19.13974 -19.13960 -19.13756 -19.11920 -19.11718 -19.11340 -1.04334 -1.03318 -1.02640 -1.02398 -1.01628 -1.00325 -0.99533 -0.56511 -0.55803 -0.55102 -0.54288 -0.53754 -0.52740 -0.52653 -0.44775 -0.43703 -0.41612 -0.41032 -0.39617 -0.38920 -0.36883 -0.34179 -0.33812 -0.33510 -0.33391 -0.31989 -0.31646 -0.30905 -0.00600 0.02637 0.03916 0.03969 0.06309 0.09063 0.09776 0.10474 0.11383 0.12072 0.13823 0.14654 0.15134 0.15334 0.16021 0.17068 0.17691 0.18263 0.19405 0.20371 0.20988 0.21720 0.22888 0.23578 0.24123 0.24328 0.25334 0.25657 0.25927 0.26811 0.27218 0.28361 0.29063 0.30177 0.31785 0.33773 0.36253 0.37857 0.38715 0.42509 0.44555 0.47298 0.50311 0.51059 0.51773 0.52656 0.54016 0.54870 0.55190 0.55799 0.56710 0.59922 0.61128 0.62526 0.64779 0.65687 0.87662 0.92428 0.94295 0.95325 0.96776 0.98037 0.99316 1.00833 1.01686 1.02779 1.03163 1.04052 1.04391 1.06084 1.06751 1.07186 1.07345 1.09177 1.10286 1.10698 1.12992 1.19836 1.24710 1.25762 1.27182 1.28489 1.28774 1.30113 1.30891 1.33128 1.34856 1.36212 1.37816 1.39195 1.41292 1.42715 1.45584 1.46934 1.49460 1.53905 1.54591 1.55877 1.56960 1.57646 1.61293 1.62735 1.65037 1.68522 1.69668 1.71416 1.73415 1.75815 1.77847 1.78950 1.83066 1.83484 2.00779 2.01984 2.03197 2.03650 2.04821 2.16207 2.19684 2.22808 2.27485 2.30837 2.35477 2.36805 2.40640 2.43855 2.48562 2.50362 2.53249 2.56527 2.61170 2.66221 2.67460 2.68224 2.72295 2.72736 2.75866 2.78329 2.84129 2.86147 3.05078 3.06110 3.08201 3.09543 3.10839 3.11429 3.12590 3.13327 3.14386 3.15230 3.15589 3.18772 3.19446 3.21374 3.29622 3.31111 3.31482 3.32601 3.34402 3.36426 3.36876 3.65168 3.66934 3.68669 3.70226 3.73660 3.75788 3.78881 3.87919 3.89502 3.90898 3.91835 3.92670 3.93686 3.95671 4.97948 4.98309 4.99268 5.00270 5.00678 5.01494 5.05446 5.37111 5.37964 5.39870 5.40801 5.42880 5.47325 5.49597 5.62329 5.65756 5.66821 5.67515 5.69332 5.70257 5.72203 49.87721 49.88356 49.89597 49.91271 49.92629 49.93873 49.97021 1-A. 0.7989 0.2992 0.4340 0.9571 -48.5821 -42.8323 -43.4727 4.0454 3.6489 8.9697 -3.6197 2.1301 1.4896 4.0454 3.6489 8.9697 -40.4620 19.3403 16.8038 7.6971 -3.9124 -1.2862 24.1495 -10.3657 -7.9592 -3.2049 -720.9338 -375.5043 -375.7048 63.7544 32.6964 -7.5261 68.1888 17.4777 49.4711 -230.5895 -207.6044 -144.3106 -4.3108 1.6460 2.9901 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:-.8262,.9327,-1.6625;-1.6663,.5403,-1.342;-.5362,1.5224,-.945;2.2828,.099,-.5209;-1.1678,-.1811,1.7433;-.4875,-.8544,1.5642;-2.8811,-.3292,-.3486;-2.3867,-.331,.5054;-.7202,.6668,1.5783;-3.7842,-.0691,-.1492;2.487,.453,.3634;2.3189,-.3093,.9367;1.0721,-.8779,-1.6935;1.241,-1.2201,-2.5758;.3176,-.2195,-1.7705;.9049,-1.9328,.8331;.8815,-1.7966,-.1381;.8976,-2.8821,.9857;.337,2.0398,.712;1.2131,1.5853,.6377;.5042,2.9304,1.0335; 0.000000 0.981008 0.000000 0.972986 1.548863 0.000000 3.415277 4.057538 3.186300 0.000000 3.599590 3.207498 3.244597 4.136576 0.000000 3.704107 3.432290 3.456506 3.596013 0.973745 0.000000 2.746173 1.794101 3.046713 5.184447 2.708067 3.108655 0.000000 2.954937 2.165832 2.993723 4.800172 1.743780 2.236478 0.986767 0.000000 3.253478 3.072333 2.670742 3.707641 0.972808 1.538914 3.061799 2.218984 0.000000 3.470356 2.505949 3.703388 6.080627 3.231038 3.797376 0.960722 1.565237 3.593565 0.000000 3.913028 4.490584 3.463402 0.974159 3.957730 3.464010 5.471316 4.938365 3.436229 6.313699 0.000000 4.265046 4.668622 3.879129 1.514142 3.581087 2.927000 5.356569 4.725392 3.255836 6.203606 0.968540 0.000000 2.623505 3.103763 2.984662 1.948075 4.161010 3.611846 4.211568 4.134843 4.037652 5.159669 2.829125 2.965772 0.000000 3.121193 3.615702 3.652291 2.654833 5.053388 4.501276 4.769232 4.841906 4.966205 5.697849 3.604292 3.785451 0.961355 0.000000 1.627120 2.167172 2.108239 2.350514 3.815117 3.488845 3.502236 3.536280 3.616253 4.413164 3.116440 3.367892 1.004339 1.581863 0.000000 4.175632 4.178263 4.144450 2.803601 2.862336 1.906911 4.277998 3.675254 3.154973 5.140545 2.901050 2.155525 2.743025 3.498804 3.171629 0.000000 3.562205 3.660811 3.698174 2.388180 3.216991 2.379018 4.044071 3.639086 3.402843 4.975212 2.808900 2.330996 1.816466 2.530669 2.338850 0.980931 0.000000 4.953553 4.868749 5.018267 3.616013 3.483641 2.522920 4.751464 4.186393 3.945017 5.578564 3.746561 2.939756 3.350392 3.945201 3.875939 0.961535 1.562519 0.000000 2.866527 3.237296 1.943118 3.012050 2.874012 3.127670 4.134373 3.616808 1.937327 4.708792 2.694750 3.081636 3.852166 4.717357 3.356707 4.014770 3.966929 4.961266 0.000000 3.142583 3.647165 2.359867 2.166952 3.163997 3.114932 4.626083 4.080178 2.337936 5.322473 1.726314 2.213989 3.394360 4.265909 3.139894 3.537003 3.485548 4.492069 0.989726 0.000000 3.609628 4.008275 2.641852 3.687327 3.602862 3.948444 4.898538 4.390054 2.630606 5.365226 3.243157 3.714613 4.718275 5.549491 4.221302 4.883835 4.884627 5.826063 0.961575 1.571151 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:-.9536,-.7599,1.6658;-1.7435,-.3119,1.2947;-.6948,-1.4103,.99;2.2542,-.268,.6017;-1.0801,.1974,-1.8018;-.3478,.8161,-1.6311;-2.8409,.6083,.2141;-2.3205,.5207,-.6196;-.717,-.677,-1.578;-3.7568,.4193,-.0059;2.4545,-.6852,-.2554;2.3754,.0575,-.872;1.0992,.8737,1.6777;1.2693,1.2458,2.5476;.286,.29,1.7591;1.1119,1.8036,-.9029;1.0443,1.7218,.0723;1.196,2.7404,-1.1028;.182,-2.0906,-.605;1.0928,-1.7126,-.5206;.2781,-3.0085,-.8752; 1.3704856 0.9702446 0.9627875 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.12D-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 3.14299223e-01 1.17707816e-01 1.70746629e-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 0.000164165 -0.000060625 -0.001249274 -0.001071561 0.000176353 -0.000379258 0.000225834 0.002538268 0.002307754 -0.000039756 -0.001960610 -0.002133995 -0.002135362 -0.000783705 0.000272713 0.002414419 -0.001406546 0.000503917 0.000955847 -0.000912249 -0.002580082 -0.000620729 0.000016292 0.002157334 0.001933379 0.003116106 -0.000029022 -0.003967714 0.000472687 0.000638521 -0.000592391 0.002455642 -0.000037148 0.000888385 -0.003219445 0.002529550 0.001563009 0.000218205 0.002630536 0.000816590 -0.001427199 -0.002752037 -0.000516366 -0.000158791 -0.001531589 0.000154501 0.003327228 0.002904316 0.000769824 -0.000196388 -0.003511582 -0.000084510 -0.003610121 0.000341967 -0.004105744 -0.002712828 -0.001585100 0.002757398 0.000713183 0.000278101 0.000490781 0.003414543 0.001224378 0.004105744 0.001868432 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.326497775652 -535.326498986448 -0.000001210796 -535.326498974305 0.000000012143 -535.326499008295 -0.000000033990 -535.326499008582 -0.000000000287 -535.326499008637 -0.000000000054 -535.326499008638 -0.000000000001 -535.326499009 7 5.336067930863e+02 -2.059642395789e+03 5.940798297500e+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) PT3987.100S Mon Apr 24 04:36:58 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 -0.648973 0.400455 0.317152 0.334937 -0.657201 0.372039 -0.702486 0.401290 0.338115 0.272894 -0.574053 0.273847 -0.787675 0.306577 0.421628 -0.683037 0.375382 0.283614 -0.762820 0.415475 0.302838 -0.00000 -19.14615 -19.14044 -19.13912 -19.13160 -19.11671 -19.11358 -19.11173 -1.04139 -1.03175 -1.02476 -1.01802 -1.01103 -0.99958 -0.99259 -0.56594 -0.55719 -0.55041 -0.53630 -0.53438 -0.52478 -0.52090 -0.44412 -0.43679 -0.41527 -0.40857 -0.39079 -0.38652 -0.36356 -0.34127 -0.33905 -0.33657 -0.32837 -0.31664 -0.31296 -0.30736 -0.00512 0.02537 0.03721 0.04133 0.07159 0.09047 0.09685 0.10599 0.11392 0.11595 0.13819 0.15070 0.15268 0.15672 0.16367 0.17277 0.17884 0.18100 0.19987 0.20378 0.21197 0.21644 0.22667 0.23835 0.24078 0.24404 0.24909 0.25300 0.25795 0.26536 0.26782 0.28008 0.28570 0.28646 0.30716 0.31952 0.35967 0.38360 0.39718 0.41895 0.45096 0.47800 0.50493 0.50781 0.51428 0.52752 0.53914 0.54468 0.55511 0.56213 0.57998 0.60269 0.61730 0.62557 0.63585 0.65165 0.87912 0.92165 0.93704 0.94981 0.96124 0.98179 0.99155 1.00488 1.01497 1.01568 1.02650 1.02890 1.03119 1.05169 1.05669 1.07148 1.07419 1.09117 1.09442 1.09887 1.13461 1.20396 1.25342 1.25982 1.27570 1.28647 1.28847 1.31574 1.32745 1.33375 1.34299 1.36606 1.38029 1.39256 1.39923 1.41724 1.44513 1.46729 1.48482 1.51663 1.54660 1.55701 1.57451 1.57851 1.61073 1.63599 1.66272 1.68000 1.69554 1.71800 1.74095 1.77805 1.78562 1.80747 1.83445 1.84061 2.00807 2.02155 2.03345 2.03710 2.07321 2.16692 2.17028 2.23549 2.28661 2.30652 2.31527 2.35115 2.36513 2.41377 2.46688 2.47536 2.48599 2.49634 2.60756 2.64147 2.64471 2.66865 2.70109 2.72456 2.73495 2.77539 2.83782 2.85615 3.04817 3.06124 3.08158 3.10123 3.10686 3.11463 3.12814 3.13540 3.13780 3.14785 3.15896 3.18195 3.19479 3.21624 3.29529 3.30380 3.31458 3.32675 3.34313 3.36343 3.37459 3.66061 3.67542 3.68640 3.69650 3.73670 3.74917 3.77246 3.87379 3.89311 3.90573 3.91685 3.92963 3.93606 3.95312 4.97767 4.98226 4.99277 4.99532 4.99972 5.01525 5.05754 5.36671 5.37847 5.39268 5.41259 5.42253 5.47658 5.47752 5.61388 5.63399 5.64613 5.66471 5.67117 5.68265 5.72232 49.87291 49.88258 49.90102 49.90973 49.92079 49.93433 49.95996 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 -0.645868 0.375651 0.329106 0.313075 -0.648597 0.364021 -0.686570 0.385366 0.335165 0.276226 -0.560997 0.289901 -0.771458 0.309636 0.416107 -0.698458 0.368058 0.297944 -0.758720 0.403679 0.306734 -0.00000 3.24706809e-01 3.60094832e-01 6.46017757e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8253 0.9153 0.1642 1.2433 -47.0002 -35.1967 -49.4028 6.0886 2.5172 4.1895 -3.1336 8.6698 -5.5362 6.0886 2.5172 4.1895 -51.8822 -2.7506 19.7594 15.7060 7.2803 -1.1037 22.5567 12.5573 -15.3236 0.2180 -702.0570 -287.6983 -462.0452 38.9912 23.1226 30.9601 9.7351 13.7023 43.8058 -224.5792 -211.9780 -129.7696 -1.7778 0.3611 10.2778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.326499 1.767E-9 2.037E-5 -2.9453035,6.8385039,-3.8932004,-3.7152083,-1.7303965,3.6822623 C01 [X(H14O7)] 0.293577 -0.384416 -0.0728907 0.000021893 -0.000032888 -0.000014151 -0.000031963 0.000000425 0.000016255 0.000011668 0.000025774 0.000000636 0.000017579 0.000004168 0.000002178 -0.000011876 -0.000006153 0.000011022 0.000024765 -0.000018056 0.000000220 0.000017007 -0.000005341 -0.000027054 -0.000002591 0.000007958 0.000008650 0.000020684 0.000011220 -0.000001153 -0.000014132 0.000009339 0.000005268 -0.000041911 -0.000004792 0.000017190 0.000029698 -0.000014565 -0.000007200 0.000025137 0.000016666 -0.000001594 -0.000005160 -0.000030239 0.000007574 -0.000009159 0.000027763 0.000022925 -0.000012963 0.000045425 0.000038554 -0.000012097 -0.000036852 -0.000061179 0.000004031 -0.000013742 -0.000004207 -0.000039500 -0.000016003 -0.000013719 -0.000003967 0.000018564 -0.000012519 0.000012855 0.000011327 0.000012303 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:-.8262,.9327,-1.6625;-1.6663,.5403,-1.342;-.5362,1.5224,-.945;2.2828,.099,-.5209;-1.1678,-.1811,1.7433;-.4875,-.8544,1.5642;-2.8811,-.3292,-.3486;-2.3867,-.331,.5054;-.7202,.6668,1.5783;-3.7842,-.0691,-.1492;2.487,.453,.3634;2.3189,-.3093,.9367;1.0721,-.8779,-1.6935;1.241,-1.2201,-2.5758;.3176,-.2195,-1.7705;.9049,-1.9328,.8331;.8815,-1.7966,-.1381;.8976,-2.8821,.9857;.337,2.0398,.712;1.2131,1.5853,.6377;.5042,2.9304,1.0335; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF1 gas 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:-.8262,.9327,-1.6625;-1.6663,.5403,-1.342;-.5362,1.5224,-.945;2.2828,.099,-.5209;-1.1678,-.1811,1.7433;-.4875,-.8544,1.5642;-2.8811,-.3292,-.3486;-2.3867,-.331,.5054;-.7202,.6668,1.5783;-3.7842,-.0691,-.1492;2.487,.453,.3634;2.3189,-.3093,.9367;1.0721,-.8779,-1.6935;1.241,-1.2201,-2.5758;.3176,-.2195,-1.7705;.9049,-1.9328,.8331;.8815,-1.7966,-.1381;.8976,-2.8821,.9857;.337,2.0398,.712;1.2131,1.5853,.6377;.5042,2.9304,1.0335; Optimization 7H2O-solo/ CONF1 gas 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/gas/CONF1/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 4 5 5 5 6 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 19 11 13 6 8 9 16 8 10 19 12 20 14 15 17 17 18 20 21 0.981 0.973 1.6271 1.7941 1.9431 0.9742 1.9481 0.9737 1.7438 0.9728 1.9069 0.9868 0.9607 1.9373 0.9685 1.7263 0.9614 1.0043 1.8165 0.9809 0.9615 0.9897 0.9616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A29 A30 A31 2 2 3 1 11 6 6 8 2 2 8 5 4 4 12 4 4 4 14 14 15 6 6 17 13 3 3 3 9 9 20 1 1 1 3 4 5 5 5 7 7 7 9 11 11 11 13 13 13 13 13 13 16 16 16 17 19 19 19 19 19 19 3 15 15 19 13 8 9 9 8 10 10 19 12 20 20 14 15 17 15 17 17 17 18 18 16 9 20 21 20 21 21 104.8698 109.9018 105.5805 157.5454 149.1945 107.3531 104.4803 106.0283 98.0906 128.3307 106.9662 160.8333 102.4112 103.1738 107.1044 128.4465 100.6211 78.6638 107.1492 128.6338 108.57 106.4787 119.4729 107.1005 156.2723 86.9844 102.2136 127.5805 101.0217 127.0 107.2467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 5 5 1 11 1 5 5 1 11 2 6 8 15 20 2 6 8 15 20 7 16 7 13 19 7 16 7 13 19 9 1 3 5 6 9 1 3 5 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.4167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.5962 165.5228 173.2054 167.9622 187.7109 177.284 174.9813 186.4359 188.8377 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 3 3 15 15 2 15 2 2 2 3 3 3 1 1 1 13 13 11 11 11 6 6 9 9 8 8 9 9 6 8 5 5 5 4 4 4 12 12 12 4 14 15 6 18 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 11 11 11 11 11 11 13 13 13 16 16 7 7 7 7 3 3 13 13 13 13 13 13 19 19 19 11 11 13 13 13 7 7 7 7 16 16 16 16 9 9 19 19 19 19 19 19 19 19 19 17 17 17 17 17 8 10 8 10 19 19 4 14 17 4 14 17 9 20 21 12 20 14 15 17 2 10 2 10 17 18 17 18 19 19 3 20 21 3 9 21 3 9 21 16 16 16 13 13 -36.6796 79.0629 71.691 -172.5665 86.197 -29.8861 -122.5773 101.6393 -42.846 -11.4723 -147.2557 68.259 -55.9221 44.7085 168.0315 48.5901 -62.5593 -167.5285 70.3357 -36.6939 -76.0492 151.8136 32.7677 -99.3694 37.3865 -82.7794 -71.351 168.4831 48.7604 -64.4866 41.7811 -60.0817 178.2507 3.8879 91.252 -133.1708 -101.634 -14.2699 121.3073 23.7551 154.4165 -73.7696 68.6028 -162.5074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00065 0.00082 0.00094 0.00146 0.00201 0.00214 0.00302 0.00344 0.00412 0.00483 0.00527 0.00658 0.00802 0.00815 0.00841 0.00916 0.01035 0.01146 0.01240 0.01289 0.01368 0.01503 0.01624 0.01649 0.01736 0.01887 0.01980 0.02070 0.02156 0.02378 0.02557 0.02589 0.02965 0.03053 0.03655 0.04416 0.05379 0.05702 0.05968 0.06267 0.06507 0.07308 0.37819 0.41676 0.42163 0.43878 0.45220 0.45615 0.47254 0.48373 0.49175 0.51209 0.54163 0.54188 0.54245 0.54404 Angle between quadratic step and forces= 66.36 degrees. 1 2 3 0.00148763 0.00000278 0.00000000 0.00000526 0.00000138 0.00000138 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 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 1.85384 1.83868 3.07481 3.39036 3.67196 1.84089 3.68133 1.84011 3.29527 1.83834 3.60354 1.86472 1.81550 3.66102 1.83028 3.26226 1.81670 1.89792 3.43262 1.85369 1.81704 1.87031 1.81711 1.83032 1.91815 1.84273 2.74969 2.60393 1.87367 1.82353 1.85054 1.71200 2.23979 1.86691 2.80707 1.78741 1.80072 1.86932 2.24181 1.75617 1.37294 1.87011 2.24508 1.89490 1.85840 2.08519 1.86926 2.72747 1.51816 1.78396 2.22670 1.76316 2.21657 1.87181 2.86961 2.90765 2.88892 3.02300 2.93149 3.27617 3.09419 3.05400 3.25392 3.29584 -0.64018 1.37991 1.25124 -3.01185 1.50442 -0.52161 -2.13938 1.77394 -0.74780 -0.20023 -2.57010 1.19134 -0.97602 0.78031 2.93270 0.84806 -1.09187 -2.92392 1.22759 -0.64043 -1.32731 2.64965 0.57191 -1.73432 0.65252 -1.44477 -1.24531 2.94058 0.85103 -1.12550 0.72922 -1.04862 3.11106 0.06786 1.59265 -2.32427 -1.77385 -0.24906 2.11721 0.41461 2.69508 -1.28752 1.19735 -2.83629 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 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 0.00012 0.00001 -0.00058 -0.00106 0.00003 -0.00009 0.00196 0.00007 0.00028 0.00004 -0.00126 0.00005 0.00004 -0.00032 0.00002 0.00037 0.00001 0.00011 -0.00123 0.00019 0.00003 -0.00004 0.00004 -0.00014 0.00077 0.00072 -0.00163 -0.00257 0.00025 0.00010 -0.00104 0.00024 -0.00086 -0.00009 0.00078 -0.00005 0.00096 0.00161 0.00326 -0.00088 0.00096 0.00002 -0.00261 -0.00042 0.00078 0.00065 0.00006 -0.00101 0.00140 -0.00079 0.00178 -0.00188 -0.00096 -0.00017 0.00044 0.00033 -0.00004 0.00090 -0.00013 -0.00033 -0.00004 0.00002 -0.00066 -0.00046 -0.00285 -0.00311 -0.00177 -0.00203 -0.00409 -0.00519 0.00085 -0.00262 0.00178 0.00149 -0.00198 0.00242 0.00630 0.00468 0.00494 0.00095 -0.00109 0.00099 -0.00047 -0.00030 0.00132 0.00230 0.00113 0.00211 -0.00066 -0.00194 0.00031 -0.00097 0.00289 0.00298 -0.00429 -0.00377 -0.00097 0.00136 0.00257 -0.00040 0.00069 0.00189 -0.00108 -0.00030 0.00385 0.00027 -0.00030 0.00103 0.00012 0.00001 -0.00058 -0.00106 0.00003 -0.00009 0.00196 0.00007 0.00028 0.00004 -0.00127 0.00005 0.00004 -0.00032 0.00002 0.00037 0.00001 0.00011 -0.00123 0.00019 0.00003 -0.00004 0.00004 -0.00014 0.00077 0.00071 -0.00163 -0.00257 0.00025 0.00010 -0.00104 0.00024 -0.00086 -0.00009 0.00078 -0.00006 0.00096 0.00161 0.00327 -0.00088 0.00096 0.00002 -0.00261 -0.00042 0.00078 0.00065 0.00006 -0.00101 0.00140 -0.00079 0.00178 -0.00187 -0.00097 -0.00018 0.00044 0.00033 -0.00004 0.00090 -0.00012 -0.00032 -0.00004 0.00002 -0.00066 -0.00045 -0.00284 -0.00311 -0.00177 -0.00203 -0.00409 -0.00519 0.00085 -0.00262 0.00178 0.00149 -0.00198 0.00242 0.00630 0.00468 0.00494 0.00095 -0.00109 0.00099 -0.00047 -0.00030 0.00132 0.00230 0.00113 0.00211 -0.00066 -0.00194 0.00031 -0.00097 0.00289 0.00298 -0.00429 -0.00377 -0.00097 0.00136 0.00257 -0.00040 0.00068 0.00189 -0.00108 -0.00030 0.00385 0.00027 -0.00030 0.00103 1.85396 1.83869 3.07423 3.38930 3.67199 1.84080 3.68329 1.84018 3.29554 1.83838 3.60227 1.86476 1.81554 3.66070 1.83029 3.26263 1.81670 1.89804 3.43140 1.85388 1.81706 1.87027 1.81715 1.83018 1.91891 1.84344 2.74805 2.60136 1.87392 1.82362 1.84950 1.71225 2.23894 1.86683 2.80785 1.78736 1.80168 1.87094 2.24508 1.75529 1.37391 1.87012 2.24247 1.89448 1.85918 2.08585 1.86932 2.72646 1.51956 1.78317 2.22848 1.76129 2.21560 1.87163 2.87005 2.90799 2.88888 3.02391 2.93137 3.27585 3.09415 3.05402 3.25326 3.29539 -0.64302 1.37680 1.24947 -3.01389 1.50033 -0.52681 -2.13853 1.77132 -0.74603 -0.19874 -2.57208 1.19376 -0.96973 0.78499 2.93764 0.84900 -1.09295 -2.92294 1.22712 -0.64073 -1.32599 2.65195 0.57303 -1.73222 0.65186 -1.44671 -1.24500 2.93962 0.85392 -1.12252 0.72493 -1.05239 3.11009 0.06922 1.59521 -2.32467 -1.77316 -0.24717 2.11613 0.41431 2.69892 -1.28725 1.19704 -2.83526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.006469 0.001488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.971634e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 396.6481160186 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) -0.0188420749 0.000000 0.981008 0.000000 0.972986 1.548863 0.000000 3.415277 4.057538 3.186300 0.000000 3.599590 3.207498 3.244597 4.136576 0.000000 3.704107 3.432290 3.456506 3.596013 0.973745 0.000000 2.746173 1.794101 3.046713 5.184447 2.708067 3.108655 0.000000 2.954937 2.165832 2.993723 4.800172 1.743780 2.236478 0.986767 0.000000 3.253478 3.072333 2.670742 3.707641 0.972808 1.538914 3.061799 2.218984 0.000000 3.470356 2.505949 3.703388 6.080627 3.231038 3.797376 0.960722 1.565237 3.593565 0.000000 3.913028 4.490584 3.463402 0.974159 3.957730 3.464010 5.471316 4.938365 3.436229 6.313699 0.000000 4.265046 4.668622 3.879129 1.514142 3.581087 2.927000 5.356569 4.725392 3.255836 6.203606 0.968540 0.000000 2.623505 3.103763 2.984662 1.948075 4.161010 3.611846 4.211568 4.134843 4.037652 5.159669 2.829125 2.965772 0.000000 3.121193 3.615702 3.652291 2.654833 5.053388 4.501276 4.769232 4.841906 4.966205 5.697849 3.604292 3.785451 0.961355 0.000000 1.627120 2.167172 2.108239 2.350514 3.815117 3.488845 3.502236 3.536280 3.616253 4.413164 3.116440 3.367892 1.004339 1.581863 0.000000 4.175632 4.178263 4.144450 2.803601 2.862336 1.906911 4.277998 3.675254 3.154973 5.140545 2.901050 2.155525 2.743025 3.498804 3.171629 0.000000 3.562205 3.660811 3.698174 2.388180 3.216991 2.379018 4.044071 3.639086 3.402843 4.975212 2.808900 2.330996 1.816466 2.530669 2.338850 0.980931 0.000000 4.953553 4.868749 5.018267 3.616013 3.483641 2.522920 4.751464 4.186393 3.945017 5.578564 3.746561 2.939756 3.350392 3.945201 3.875939 0.961535 1.562519 0.000000 2.866527 3.237296 1.943118 3.012050 2.874012 3.127670 4.134373 3.616808 1.937327 4.708792 2.694750 3.081636 3.852166 4.717357 3.356707 4.014770 3.966929 4.961266 0.000000 3.142583 3.647165 2.359867 2.166952 3.163997 3.114932 4.626083 4.080178 2.337936 5.322473 1.726314 2.213989 3.394360 4.265909 3.139894 3.537003 3.485548 4.492069 0.989726 0.000000 3.609628 4.008275 2.641852 3.687327 3.602862 3.948444 4.898538 4.390054 2.630606 5.365226 3.243157 3.714613 4.718275 5.549491 4.221302 4.883835 4.884627 5.826063 0.961575 1.571151 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:-.9536,-.7599,1.6658;-1.7435,-.3119,1.2947;-.6948,-1.4103,.99;2.2542,-.268,.6017;-1.0801,.1974,-1.8018;-.3478,.8161,-1.6311;-2.8409,.6083,.2141;-2.3205,.5207,-.6196;-.717,-.677,-1.578;-3.7568,.4193,-.0059;2.4545,-.6852,-.2554;2.3754,.0575,-.872;1.0992,.8737,1.6777;1.2693,1.2458,2.5476;.286,.29,1.7591;1.1119,1.8036,-.9029;1.0443,1.7218,.0723;1.196,2.7404,-1.1028;.182,-2.0906,-.605;1.0928,-1.7126,-.5206;.2781,-3.0085,-.8752; 1.3704856 0.9702446 0.9627875 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.12D-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 -535.326499008633 -535.326499009 1 5.336067891088e+02 -2.059642394805e+03 5.940798327437e+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 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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. 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= 3.04D+01 1.20D+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= 1.55D+00 2.13D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.44D-02 1.78D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.23D-05 8.60D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.29D-08 2.09D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.41D-11 5.10D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.11D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.099 0.884 61.437 -0.044 0.392 58.882 72.369 1.454 73.210 0.010 0.880 70.257 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1853.100S Mon Apr 24 04:40:53 2023 -19.14615 -19.14044 -19.13912 -19.13160 -19.11671 -19.11358 -19.11173 -1.04139 -1.03175 -1.02476 -1.01802 -1.01103 -0.99958 -0.99259 -0.56594 -0.55719 -0.55041 -0.53630 -0.53438 -0.52478 -0.52090 -0.44412 -0.43679 -0.41527 -0.40857 -0.39079 -0.38652 -0.36356 -0.34127 -0.33905 -0.33657 -0.32837 -0.31664 -0.31296 -0.30736 -0.00512 0.02537 0.03721 0.04133 0.07159 0.09047 0.09685 0.10599 0.11392 0.11595 0.13819 0.15070 0.15268 0.15672 0.16367 0.17277 0.17884 0.18100 0.19987 0.20378 0.21197 0.21644 0.22667 0.23835 0.24078 0.24404 0.24909 0.25300 0.25795 0.26536 0.26782 0.28008 0.28570 0.28646 0.30716 0.31952 0.35967 0.38360 0.39718 0.41895 0.45096 0.47800 0.50493 0.50781 0.51428 0.52752 0.53914 0.54468 0.55511 0.56213 0.57998 0.60269 0.61730 0.62557 0.63585 0.65165 0.87912 0.92165 0.93704 0.94981 0.96124 0.98179 0.99155 1.00488 1.01497 1.01568 1.02650 1.02890 1.03119 1.05169 1.05669 1.07148 1.07419 1.09117 1.09442 1.09887 1.13461 1.20396 1.25342 1.25982 1.27570 1.28647 1.28847 1.31574 1.32745 1.33375 1.34299 1.36606 1.38029 1.39256 1.39923 1.41724 1.44513 1.46729 1.48482 1.51663 1.54660 1.55701 1.57451 1.57851 1.61073 1.63599 1.66272 1.68000 1.69554 1.71800 1.74095 1.77805 1.78562 1.80747 1.83445 1.84061 2.00807 2.02155 2.03345 2.03710 2.07321 2.16692 2.17028 2.23549 2.28661 2.30652 2.31527 2.35115 2.36513 2.41377 2.46688 2.47536 2.48599 2.49634 2.60756 2.64147 2.64471 2.66865 2.70109 2.72456 2.73495 2.77539 2.83782 2.85615 3.04817 3.06124 3.08158 3.10123 3.10686 3.11463 3.12814 3.13540 3.13780 3.14785 3.15896 3.18195 3.19479 3.21624 3.29529 3.30380 3.31458 3.32675 3.34313 3.36343 3.37459 3.66061 3.67542 3.68640 3.69650 3.73670 3.74917 3.77246 3.87379 3.89311 3.90573 3.91685 3.92963 3.93606 3.95312 4.97767 4.98226 4.99277 4.99532 4.99972 5.01525 5.05754 5.36671 5.37847 5.39268 5.41259 5.42253 5.47658 5.47752 5.61388 5.63399 5.64613 5.66471 5.67117 5.68265 5.72232 49.87291 49.88258 49.90102 49.90973 49.92079 49.93433 49.95996 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 -0.645868 0.375651 0.329106 0.313075 -0.648597 0.364021 -0.686570 0.385366 0.335165 0.276226 -0.560997 0.289901 -0.771458 0.309636 0.416107 -0.698457 0.368058 0.297944 -0.758720 0.403679 0.306734 -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 0.058889 0.050589 -0.024978 0.041979 -0.045715 -0.032455 -0.048307 0.00000 3.24706633e-01 3.60094823e-01 6.46018075e-02 6.40986859e+01 8.83844807e-01 6.14368777e+01 -4.36242655e-02 3.92453314e-01 5.88822845e+01 -3.5509 -3.1285 0.0002 0.0004 0.0011 4.2166 56.6039 63.1682 78.8092 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 56.6038 63.1680 78.8084 84.7213 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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:-.8262,.9327,-1.6625;-1.6663,.5403,-1.342;-.5362,1.5224,-.945;2.2828,.099,-.5209;-1.1678,-.1811,1.7433;-.4875,-.8544,1.5642;-2.8811,-.3292,-.3486;-2.3867,-.331,.5054;-.7202,.6668,1.5783;-3.7842,-.0691,-.1492;2.487,.453,.3634;2.3189,-.3093,.9367;1.0721,-.8779,-1.6935;1.241,-1.2201,-2.5758;.3176,-.2195,-1.7705;.9049,-1.9328,.8331;.8815,-1.7966,-.1381;.8976,-2.8821,.9857;.337,2.0398,.712;1.2131,1.5853,.6377;.5042,2.9304,1.0335; 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 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:-.8262,.9327,-1.6625;-1.6663,.5403,-1.342;-.5362,1.5224,-.945;2.2828,.099,-.5209;-1.1678,-.1811,1.7433;-.4875,-.8544,1.5642;-2.8811,-.3292,-.3486;-2.3867,-.331,.5054;-.7202,.6668,1.5783;-3.7842,-.0691,-.1492;2.487,.453,.3634;2.3189,-.3093,.9367;1.0721,-.8779,-1.6935;1.241,-1.2201,-2.5758;.3176,-.2195,-1.7705;.9049,-1.9328,.8331;.8815,-1.7966,-.1381;.8976,-2.8821,.9857;.337,2.0398,.712;1.2131,1.5853,.6377;.5042,2.9304,1.0335; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF1 gas 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 35 396.6481160186 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) -0.0188420749 0.000000 0.981008 0.000000 0.972986 1.548863 0.000000 3.415277 4.057538 3.186300 0.000000 3.599590 3.207498 3.244597 4.136576 0.000000 3.704107 3.432290 3.456506 3.596013 0.973745 0.000000 2.746173 1.794101 3.046713 5.184447 2.708067 3.108655 0.000000 2.954937 2.165832 2.993723 4.800172 1.743780 2.236478 0.986767 0.000000 3.253478 3.072333 2.670742 3.707641 0.972808 1.538914 3.061799 2.218984 0.000000 3.470356 2.505949 3.703388 6.080627 3.231038 3.797376 0.960722 1.565237 3.593565 0.000000 3.913028 4.490584 3.463402 0.974159 3.957730 3.464010 5.471316 4.938365 3.436229 6.313699 0.000000 4.265046 4.668622 3.879129 1.514142 3.581087 2.927000 5.356569 4.725392 3.255836 6.203606 0.968540 0.000000 2.623505 3.103763 2.984662 1.948075 4.161010 3.611846 4.211568 4.134843 4.037652 5.159669 2.829125 2.965772 0.000000 3.121193 3.615702 3.652291 2.654833 5.053388 4.501276 4.769232 4.841906 4.966205 5.697849 3.604292 3.785451 0.961355 0.000000 1.627120 2.167172 2.108239 2.350514 3.815117 3.488845 3.502236 3.536280 3.616253 4.413164 3.116440 3.367892 1.004339 1.581863 0.000000 4.175632 4.178263 4.144450 2.803601 2.862336 1.906911 4.277998 3.675254 3.154973 5.140545 2.901050 2.155525 2.743025 3.498804 3.171629 0.000000 3.562205 3.660811 3.698174 2.388180 3.216991 2.379018 4.044071 3.639086 3.402843 4.975212 2.808900 2.330996 1.816466 2.530669 2.338850 0.980931 0.000000 4.953553 4.868749 5.018267 3.616013 3.483641 2.522920 4.751464 4.186393 3.945017 5.578564 3.746561 2.939756 3.350392 3.945201 3.875939 0.961535 1.562519 0.000000 2.866527 3.237296 1.943118 3.012050 2.874012 3.127670 4.134373 3.616808 1.937327 4.708792 2.694750 3.081636 3.852166 4.717357 3.356707 4.014770 3.966929 4.961266 0.000000 3.142583 3.647165 2.359867 2.166952 3.163997 3.114932 4.626083 4.080178 2.337936 5.322473 1.726314 2.213989 3.394360 4.265909 3.139894 3.537003 3.485548 4.492069 0.989726 0.000000 3.609628 4.008275 2.641852 3.687327 3.602862 3.948444 4.898538 4.390054 2.630606 5.365226 3.243157 3.714613 4.718275 5.549491 4.221302 4.883835 4.884627 5.826063 0.961575 1.571151 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:-.9536,-.7599,1.6658;-1.7435,-.3119,1.2947;-.6948,-1.4103,.99;2.2542,-.268,.6017;-1.0801,.1974,-1.8018;-.3478,.8161,-1.6311;-2.8409,.6083,.2141;-2.3205,.5207,-.6196;-.717,-.677,-1.578;-3.7568,.4193,-.0059;2.4545,-.6852,-.2554;2.3754,.0575,-.872;1.0992,.8737,1.6777;1.2693,1.2458,2.5476;.286,.29,1.7591;1.1119,1.8036,-.9029;1.0443,1.7218,.0723;1.196,2.7404,-1.1028;.182,-2.0906,-.605;1.0928,-1.7126,-.5206;.2781,-3.0085,-.8752; 1.3704856 0.9702446 0.9627875 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.12D-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 -535.326499008641 -535.326499009 1 5.336067950054e+02 -2.059642396550e+03 5.940798285921e+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. PT29.500S Mon Apr 24 04:40:57 2023 -19.14615 -19.14044 -19.13912 -19.13160 -19.11671 -19.11358 -19.11173 -1.04139 -1.03175 -1.02476 -1.01802 -1.01103 -0.99958 -0.99259 -0.56594 -0.55719 -0.55041 -0.53630 -0.53438 -0.52478 -0.52090 -0.44412 -0.43679 -0.41527 -0.40857 -0.39079 -0.38652 -0.36356 -0.34127 -0.33905 -0.33657 -0.32837 -0.31664 -0.31296 -0.30736 -0.00512 0.02537 0.03721 0.04133 0.07159 0.09047 0.09685 0.10599 0.11392 0.11595 0.13819 0.15070 0.15268 0.15672 0.16367 0.17277 0.17884 0.18100 0.19987 0.20378 0.21197 0.21644 0.22667 0.23835 0.24078 0.24404 0.24909 0.25300 0.25795 0.26536 0.26782 0.28008 0.28570 0.28646 0.30716 0.31952 0.35967 0.38360 0.39718 0.41895 0.45096 0.47800 0.50493 0.50781 0.51428 0.52752 0.53914 0.54468 0.55511 0.56213 0.57998 0.60269 0.61730 0.62557 0.63585 0.65165 0.87912 0.92165 0.93704 0.94981 0.96124 0.98178 0.99155 1.00488 1.01497 1.01568 1.02650 1.02890 1.03119 1.05169 1.05669 1.07148 1.07419 1.09117 1.09442 1.09887 1.13461 1.20396 1.25342 1.25982 1.27570 1.28647 1.28847 1.31574 1.32745 1.33375 1.34299 1.36606 1.38029 1.39256 1.39923 1.41724 1.44513 1.46729 1.48482 1.51663 1.54660 1.55701 1.57451 1.57851 1.61073 1.63599 1.66272 1.68000 1.69554 1.71800 1.74095 1.77805 1.78562 1.80747 1.83445 1.84061 2.00807 2.02155 2.03345 2.03710 2.07321 2.16692 2.17028 2.23548 2.28661 2.30652 2.31527 2.35115 2.36513 2.41377 2.46688 2.47536 2.48599 2.49634 2.60756 2.64147 2.64471 2.66865 2.70109 2.72456 2.73495 2.77539 2.83782 2.85615 3.04817 3.06124 3.08158 3.10123 3.10686 3.11463 3.12814 3.13540 3.13780 3.14785 3.15896 3.18195 3.19479 3.21624 3.29529 3.30380 3.31458 3.32675 3.34313 3.36343 3.37459 3.66061 3.67542 3.68640 3.69650 3.73670 3.74917 3.77246 3.87379 3.89311 3.90573 3.91685 3.92963 3.93606 3.95312 4.97767 4.98226 4.99277 4.99532 4.99972 5.01525 5.05754 5.36671 5.37847 5.39268 5.41259 5.42253 5.47658 5.47752 5.61388 5.63399 5.64613 5.66471 5.67117 5.68265 5.72232 49.87291 49.88257 49.90102 49.90973 49.92079 49.93433 49.95996 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 -0.645868 0.375651 0.329106 0.313075 -0.648597 0.364021 -0.686570 0.385366 0.335165 0.276226 -0.560997 0.289901 -0.771458 0.309636 0.416107 -0.698458 0.368058 0.297944 -0.758720 0.403679 0.306734 -0.00000 0.8253 0.9153 0.1642 1.2433 -47.0002 -35.1967 -49.4028 6.0886 2.5172 4.1895 -3.1336 8.6698 -5.5362 6.0886 2.5172 4.1895 -51.8822 -2.7506 19.7594 15.7060 7.2803 -1.1037 22.5567 12.5573 -15.3236 0.2180 -702.0570 -287.6982 -462.0452 38.9912 23.1226 30.9601 9.7351 13.7023 43.8058 -224.5792 -211.9780 -129.7696 -1.7778 0.3611 10.2778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.326499 RMSD=1.641e-09 Dipole=0.2935771,-0.384416,-0.0728907 Quadrupole=-2.9453032,6.8385042,-3.893201,-3.7152081,-1.7303963,3.6822627 PG=C01 [X(H14O7)] 0 -0.8262196239 0.9327083146 -1.6625379173 0 -1.6662534904 0.5403235249 -1.3419851086 0 -0.5362390328 1.5223722951 -0.9449660786 0 2.2827571514 0.0990185624 -0.5208988102 0 -1.1677626307 -0.1810516298 1.743330099 0 -0.4875477861 -0.8544054187 1.5642150452 0 -2.8810985483 -0.329231947 -0.348594934 0 -2.3866712113 -0.3309536066 0.5053646675 0 -0.7201686883 0.6667605708 1.57831745 0 -3.7841671429 -0.0690827218 -0.1491543801 0 2.4869961622 0.4530474631 0.3633720652 0 2.3189419457 -0.3092588071 0.9367108004 0 1.0720795438 -0.8778943041 -1.6934588629 0 1.2409588907 -1.2200820057 -2.5758369777 0 0.3175976812 -0.2194793897 -1.7705488603 0 0.9048573869 -1.9328084207 0.8330761204 0 0.8814905352 -1.7965807451 -0.1380678764 0 0.8976390794 -2.8821300343 0.985670521 0 0.336994286 2.0397536156 0.7119848385 0 1.2130831665 1.5853193157 0.6377164909 0 0.5041778281 2.9304348849 1.0334865763 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 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:-.8262,.9327,-1.6625;-1.6663,.5403,-1.342;-.5362,1.5224,-.945;2.2828,.099,-.5209;-1.1678,-.1811,1.7433;-.4875,-.8544,1.5642;-2.8811,-.3292,-.3486;-2.3867,-.331,.5054;-.7202,.6668,1.5783;-3.7842,-.0691,-.1492;2.487,.453,.3634;2.3189,-.3093,.9367;1.0721,-.8779,-1.6935;1.241,-1.2201,-2.5758;.3176,-.2195,-1.7705;.9049,-1.9328,.8331;.8815,-1.7966,-.1381;.8976,-2.8821,.9857;.337,2.0398,.712;1.2131,1.5853,.6377;.5042,2.9304,1.0335; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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/ CONF1 gas 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 35 396.6481160186 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) -0.0188420749 0.000000 0.981008 0.000000 0.972986 1.548863 0.000000 3.415277 4.057538 3.186300 0.000000 3.599590 3.207498 3.244597 4.136576 0.000000 3.704107 3.432290 3.456506 3.596013 0.973745 0.000000 2.746173 1.794101 3.046713 5.184447 2.708067 3.108655 0.000000 2.954937 2.165832 2.993723 4.800172 1.743780 2.236478 0.986767 0.000000 3.253478 3.072333 2.670742 3.707641 0.972808 1.538914 3.061799 2.218984 0.000000 3.470356 2.505949 3.703388 6.080627 3.231038 3.797376 0.960722 1.565237 3.593565 0.000000 3.913028 4.490584 3.463402 0.974159 3.957730 3.464010 5.471316 4.938365 3.436229 6.313699 0.000000 4.265046 4.668622 3.879129 1.514142 3.581087 2.927000 5.356569 4.725392 3.255836 6.203606 0.968540 0.000000 2.623505 3.103763 2.984662 1.948075 4.161010 3.611846 4.211568 4.134843 4.037652 5.159669 2.829125 2.965772 0.000000 3.121193 3.615702 3.652291 2.654833 5.053388 4.501276 4.769232 4.841906 4.966205 5.697849 3.604292 3.785451 0.961355 0.000000 1.627120 2.167172 2.108239 2.350514 3.815117 3.488845 3.502236 3.536280 3.616253 4.413164 3.116440 3.367892 1.004339 1.581863 0.000000 4.175632 4.178263 4.144450 2.803601 2.862336 1.906911 4.277998 3.675254 3.154973 5.140545 2.901050 2.155525 2.743025 3.498804 3.171629 0.000000 3.562205 3.660811 3.698174 2.388180 3.216991 2.379018 4.044071 3.639086 3.402843 4.975212 2.808900 2.330996 1.816466 2.530669 2.338850 0.980931 0.000000 4.953553 4.868749 5.018267 3.616013 3.483641 2.522920 4.751464 4.186393 3.945017 5.578564 3.746561 2.939756 3.350392 3.945201 3.875939 0.961535 1.562519 0.000000 2.866527 3.237296 1.943118 3.012050 2.874012 3.127670 4.134373 3.616808 1.937327 4.708792 2.694750 3.081636 3.852166 4.717357 3.356707 4.014770 3.966929 4.961266 0.000000 3.142583 3.647165 2.359867 2.166952 3.163997 3.114932 4.626083 4.080178 2.337936 5.322473 1.726314 2.213989 3.394360 4.265909 3.139894 3.537003 3.485548 4.492069 0.989726 0.000000 3.609628 4.008275 2.641852 3.687327 3.602862 3.948444 4.898538 4.390054 2.630606 5.365226 3.243157 3.714613 4.718275 5.549491 4.221302 4.883835 4.884627 5.826063 0.961575 1.571151 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:-.9536,-.7599,1.6658;-1.7435,-.3119,1.2947;-.6948,-1.4103,.99;2.2542,-.268,.6017;-1.0801,.1974,-1.8018;-.3478,.8161,-1.6311;-2.8409,.6083,.2141;-2.3205,.5207,-.6196;-.717,-.677,-1.578;-3.7568,.4193,-.0059;2.4545,-.6852,-.2554;2.3754,.0575,-.872;1.0992,.8737,1.6777;1.2693,1.2458,2.5476;.286,.29,1.7591;1.1119,1.8036,-.9029;1.0443,1.7218,.0723;1.196,2.7404,-1.1028;.182,-2.0906,-.605;1.0928,-1.7126,-.5206;.2781,-3.0085,-.8752; 1.3704856 0.9702446 0.9627875 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.12D-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 -535.326499008640 -535.326499009 1 5.336067950054e+02 -2.059642396550e+03 5.940798285921e+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 7.4014 167.51 0.0306 0.000 35 36 0.69061 -535.054501608 2 Singlet-A 7.6071 162.98 0.0380 0.000 33 36 0.25184 34 36 0.64340 3 Singlet-A 7.6562 161.94 0.0233 0.000 33 36 0.63769 34 36 -0.22987 34 39 -0.11609 4 Singlet-A 7.8849 157.24 0.0344 0.000 32 36 0.68235 5 Singlet-A 8.0080 154.83 0.0440 0.000 29 36 0.19580 29 38 -0.12934 30 36 0.61824 30 37 0.13947 32 36 0.12465 6 Singlet-A 8.0581 153.86 0.0455 0.000 29 36 -0.14439 31 36 0.62312 31 37 -0.26819 7 Singlet-A 8.0969 153.13 0.0879 0.000 29 36 0.60216 29 37 0.12384 30 36 -0.22619 30 38 -0.15874 31 36 0.13730 8 Singlet-A 8.2670 149.98 0.0098 0.000 29 36 -0.10711 33 39 0.12271 34 39 -0.22829 35 37 0.59031 35 39 -0.20777 9 Singlet-A 8.3316 148.81 0.0237 0.000 33 39 -0.18072 34 36 -0.12353 34 37 -0.34060 34 39 0.35873 35 37 0.31184 35 39 0.26600 10 Singlet-A 8.4711 146.36 0.0037 0.000 33 37 0.49098 34 37 0.42063 35 38 -0.11019 35 39 0.13698 11 Singlet-A 8.6256 143.74 0.0150 0.000 33 37 -0.40560 34 37 0.33526 35 37 0.14147 35 39 0.42967 12 Singlet-A 8.6805 142.83 0.0077 0.000 34 37 0.18276 34 38 -0.14352 34 39 0.19587 35 38 0.58034 35 39 -0.17795 13 Singlet-A 8.7098 142.35 0.0196 0.000 28 36 -0.11029 33 37 -0.22726 33 39 -0.14657 34 37 0.21167 34 38 0.11561 34 39 0.38054 35 38 -0.28136 35 39 -0.33861 14 Singlet-A 8.7893 141.06 0.0110 0.000 28 36 0.25988 32 37 0.60279 33 38 0.13278 15 Singlet-A 8.8046 140.82 0.0133 0.000 29 37 -0.11198 31 36 0.25781 31 37 0.55691 31 39 0.13398 34 38 -0.15288 16 Singlet-A 8.8093 140.74 0.0156 0.000 31 37 0.16369 32 37 -0.10968 33 38 0.32828 34 38 0.50899 35 38 0.22539 17 Singlet-A 8.8723 139.74 0.0196 0.000 28 36 0.53567 32 37 -0.27728 33 38 0.21337 33 39 -0.14005 34 38 -0.13763 18 Singlet-A 8.9020 139.28 0.0044 0.000 31 37 0.11249 32 37 -0.11707 33 39 0.60040 34 39 0.29467 19 Singlet-A 8.9501 138.53 0.0016 0.000 28 36 -0.21245 29 36 0.11412 29 37 -0.15984 30 38 0.19867 33 38 0.50838 34 38 -0.30491 20 Singlet-A 9.0104 137.60 0.0093 0.000 29 37 -0.16172 29 38 -0.21001 30 36 -0.15073 30 37 0.24586 30 38 0.43179 32 38 -0.27132 33 38 -0.10826 34 38 0.20235 PT1712.100S Mon Apr 24 04:44:32 2023 -19.14615 -19.14044 -19.13912 -19.13160 -19.11671 -19.11358 -19.11173 -1.04139 -1.03175 -1.02476 -1.01802 -1.01103 -0.99958 -0.99259 -0.56594 -0.55719 -0.55041 -0.53630 -0.53438 -0.52478 -0.52090 -0.44412 -0.43679 -0.41527 -0.40857 -0.39079 -0.38652 -0.36356 -0.34127 -0.33905 -0.33657 -0.32837 -0.31664 -0.31296 -0.30736 -0.00512 0.02537 0.03721 0.04133 0.07159 0.09047 0.09685 0.10599 0.11392 0.11595 0.13819 0.15070 0.15268 0.15672 0.16367 0.17277 0.17884 0.18100 0.19987 0.20378 0.21197 0.21644 0.22667 0.23835 0.24078 0.24404 0.24909 0.25300 0.25795 0.26536 0.26782 0.28008 0.28570 0.28646 0.30716 0.31952 0.35967 0.38360 0.39718 0.41895 0.45096 0.47800 0.50493 0.50781 0.51428 0.52752 0.53914 0.54468 0.55511 0.56213 0.57998 0.60269 0.61730 0.62557 0.63585 0.65165 0.87912 0.92165 0.93704 0.94981 0.96124 0.98178 0.99155 1.00488 1.01497 1.01568 1.02650 1.02890 1.03119 1.05169 1.05669 1.07148 1.07419 1.09117 1.09442 1.09887 1.13461 1.20396 1.25342 1.25982 1.27570 1.28647 1.28847 1.31574 1.32745 1.33375 1.34299 1.36606 1.38029 1.39256 1.39923 1.41724 1.44513 1.46729 1.48482 1.51663 1.54660 1.55701 1.57451 1.57851 1.61073 1.63599 1.66272 1.68000 1.69554 1.71800 1.74095 1.77805 1.78562 1.80747 1.83445 1.84061 2.00807 2.02155 2.03345 2.03710 2.07321 2.16692 2.17028 2.23548 2.28661 2.30652 2.31527 2.35115 2.36513 2.41377 2.46688 2.47536 2.48599 2.49634 2.60756 2.64147 2.64471 2.66865 2.70109 2.72456 2.73495 2.77539 2.83782 2.85615 3.04817 3.06124 3.08158 3.10123 3.10686 3.11463 3.12814 3.13540 3.13780 3.14785 3.15896 3.18195 3.19479 3.21624 3.29529 3.30380 3.31458 3.32675 3.34313 3.36343 3.37459 3.66061 3.67542 3.68640 3.69650 3.73670 3.74917 3.77246 3.87379 3.89311 3.90573 3.91685 3.92963 3.93606 3.95312 4.97767 4.98226 4.99277 4.99532 4.99972 5.01525 5.05754 5.36671 5.37847 5.39268 5.41259 5.42253 5.47658 5.47752 5.61388 5.63399 5.64613 5.66471 5.67117 5.68265 5.72232 49.87291 49.88257 49.90102 49.90973 49.92079 49.93433 49.95996 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 -0.645868 0.375651 0.329106 0.313075 -0.648597 0.364021 -0.686570 0.385366 0.335165 0.276226 -0.560997 0.289901 -0.771458 0.309636 0.416107 -0.698458 0.368058 0.297944 -0.758720 0.403679 0.306734 -0.00000 0.8253 0.9153 0.1642 1.2433 -47.0002 -35.1967 -49.4028 6.0886 2.5172 4.1895 -3.1336 8.6698 -5.5362 6.0886 2.5172 4.1895 -51.8822 -2.7506 19.7594 15.7060 7.2803 -1.1037 22.5567 12.5573 -15.3236 0.2180 -702.0570 -287.6982 -462.0452 38.9912 23.1226 30.9601 9.7351 13.7023 43.8058 -224.5792 -211.9780 -129.7696 -1.7778 0.3611 10.2778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.326499 RMSD=1.641e-09 PG=C01 [X(H14O7)] 0 -0.8262196239 0.9327083146 -1.6625379173 0 -1.6662534904 0.5403235249 -1.3419851086 0 -0.5362390328 1.5223722951 -0.9449660786 0 2.2827571514 0.0990185624 -0.5208988102 0 -1.1677626307 -0.1810516298 1.743330099 0 -0.4875477861 -0.8544054187 1.5642150452 0 -2.8810985483 -0.329231947 -0.348594934 0 -2.3866712113 -0.3309536066 0.5053646675 0 -0.7201686883 0.6667605708 1.57831745 0 -3.7841671429 -0.0690827218 -0.1491543801 0 2.4869961622 0.4530474631 0.3633720652 0 2.3189419457 -0.3092588071 0.9367108004 0 1.0720795438 -0.8778943041 -1.6934588629 0 1.2409588907 -1.2200820057 -2.5758369777 0 0.3175976812 -0.2194793897 -1.7705488603 0 0.9048573869 -1.9328084207 0.8330761204 0 0.8814905352 -1.7965807451 -0.1380678764 0 0.8976390794 -2.8821300343 0.985670521 0 0.336994286 2.0397536156 0.7119848385 0 1.2130831665 1.5853193157 0.6377164909 0 0.5041778281 2.9304348849 1.0334865763 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 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:-.8262,.9327,-1.6625;-1.6663,.5403,-1.342;-.5362,1.5224,-.945;2.2828,.099,-.5209;-1.1678,-.1811,1.7433;-.4875,-.8544,1.5642;-2.8811,-.3292,-.3486;-2.3867,-.331,.5054;-.7202,.6668,1.5783;-3.7842,-.0691,-.1492;2.487,.453,.3634;2.3189,-.3093,.9367;1.0721,-.8779,-1.6935;1.241,-1.2201,-2.5758;.3176,-.2195,-1.7705;.9049,-1.9328,.8331;.8815,-1.7966,-.1381;.8976,-2.8821,.9857;.337,2.0398,.712;1.2131,1.5853,.6377;.5042,2.9304,1.0335; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF1 gas 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 35 396.6481160186 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) -0.0188420749 0.000000 0.981008 0.000000 0.972986 1.548863 0.000000 3.415277 4.057538 3.186300 0.000000 3.599590 3.207498 3.244597 4.136576 0.000000 3.704107 3.432290 3.456506 3.596013 0.973745 0.000000 2.746173 1.794101 3.046713 5.184447 2.708067 3.108655 0.000000 2.954937 2.165832 2.993723 4.800172 1.743780 2.236478 0.986767 0.000000 3.253478 3.072333 2.670742 3.707641 0.972808 1.538914 3.061799 2.218984 0.000000 3.470356 2.505949 3.703388 6.080627 3.231038 3.797376 0.960722 1.565237 3.593565 0.000000 3.913028 4.490584 3.463402 0.974159 3.957730 3.464010 5.471316 4.938365 3.436229 6.313699 0.000000 4.265046 4.668622 3.879129 1.514142 3.581087 2.927000 5.356569 4.725392 3.255836 6.203606 0.968540 0.000000 2.623505 3.103763 2.984662 1.948075 4.161010 3.611846 4.211568 4.134843 4.037652 5.159669 2.829125 2.965772 0.000000 3.121193 3.615702 3.652291 2.654833 5.053388 4.501276 4.769232 4.841906 4.966205 5.697849 3.604292 3.785451 0.961355 0.000000 1.627120 2.167172 2.108239 2.350514 3.815117 3.488845 3.502236 3.536280 3.616253 4.413164 3.116440 3.367892 1.004339 1.581863 0.000000 4.175632 4.178263 4.144450 2.803601 2.862336 1.906911 4.277998 3.675254 3.154973 5.140545 2.901050 2.155525 2.743025 3.498804 3.171629 0.000000 3.562205 3.660811 3.698174 2.388180 3.216991 2.379018 4.044071 3.639086 3.402843 4.975212 2.808900 2.330996 1.816466 2.530669 2.338850 0.980931 0.000000 4.953553 4.868749 5.018267 3.616013 3.483641 2.522920 4.751464 4.186393 3.945017 5.578564 3.746561 2.939756 3.350392 3.945201 3.875939 0.961535 1.562519 0.000000 2.866527 3.237296 1.943118 3.012050 2.874012 3.127670 4.134373 3.616808 1.937327 4.708792 2.694750 3.081636 3.852166 4.717357 3.356707 4.014770 3.966929 4.961266 0.000000 3.142583 3.647165 2.359867 2.166952 3.163997 3.114932 4.626083 4.080178 2.337936 5.322473 1.726314 2.213989 3.394360 4.265909 3.139894 3.537003 3.485548 4.492069 0.989726 0.000000 3.609628 4.008275 2.641852 3.687327 3.602862 3.948444 4.898538 4.390054 2.630606 5.365226 3.243157 3.714613 4.718275 5.549491 4.221302 4.883835 4.884627 5.826063 0.961575 1.571151 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:-.9536,-.7599,1.6658;-1.7435,-.3119,1.2947;-.6948,-1.4103,.99;2.2542,-.268,.6017;-1.0801,.1974,-1.8018;-.3478,.8161,-1.6311;-2.8409,.6083,.2141;-2.3205,.5207,-.6196;-.717,-.677,-1.578;-3.7568,.4193,-.0059;2.4545,-.6852,-.2554;2.3754,.0575,-.872;1.0992,.8737,1.6777;1.2693,1.2458,2.5476;.286,.29,1.7591;1.1119,1.8036,-.9029;1.0443,1.7218,.0723;1.196,2.7404,-1.1028;.182,-2.0906,-.605;1.0928,-1.7126,-.5206;.2781,-3.0085,-.8752; 1.3704856 0.9702446 0.9627875 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= 1.96D-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 -535.332175543108 -535.347789936866 -0.015614393758 -535.347891729845 -0.000101792979 -535.347949260165 -0.000057530320 -535.347960985173 -0.000011725008 -535.347961268084 -0.000000282911 -535.347961308937 -0.000000040853 -535.347961314430 -0.000000005493 -535.347961314458 -0.000000000028 -535.347961314 9 5.335470807172e+02 -2.059724884931e+03 5.942005689553e+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. PT551.500S Mon Apr 24 04:45:41 2023 -19.14425 -19.13866 -19.13727 -19.13122 -19.11582 -19.11292 -19.11103 -1.03875 -1.02906 -1.02218 -1.01595 -1.00875 -0.99747 -0.99040 -0.56295 -0.55438 -0.54766 -0.53400 -0.53248 -0.52279 -0.51898 -0.44330 -0.43540 -0.41493 -0.40763 -0.39053 -0.38620 -0.36356 -0.34003 -0.33783 -0.33547 -0.32835 -0.31615 -0.31283 -0.30715 -0.00537 0.02440 0.03627 0.04034 0.07077 0.08963 0.09606 0.10650 0.11360 0.11600 0.13783 0.14939 0.15129 0.15542 0.16274 0.17189 0.17710 0.17872 0.19788 0.20081 0.20828 0.21369 0.22510 0.23318 0.23668 0.24006 0.24398 0.24966 0.25582 0.26318 0.26576 0.27685 0.28204 0.28340 0.30191 0.31471 0.34890 0.35858 0.38335 0.40611 0.42420 0.45178 0.46771 0.48018 0.48877 0.49383 0.50424 0.51021 0.51927 0.52926 0.53588 0.55168 0.55693 0.57515 0.57902 0.59753 0.61207 0.62454 0.64590 0.65974 0.67317 0.68715 0.69309 0.69802 0.71687 0.72374 0.76627 0.77887 0.79189 0.80269 0.81267 0.82225 0.82935 0.83034 0.84509 0.85606 0.86488 0.87513 0.88847 0.90290 0.91161 0.91331 0.92048 0.92949 0.93952 0.95614 0.96511 0.96966 0.97989 0.99226 1.00440 1.01877 1.02117 1.03299 1.03812 1.04657 1.07047 1.07320 1.08335 1.08837 1.09223 1.11406 1.11874 1.12578 1.13736 1.14395 1.14798 1.18334 1.19401 1.20028 1.21234 1.22051 1.23484 1.25599 1.26490 1.27782 1.28914 1.30626 1.32399 1.33402 1.33644 1.37648 1.37856 1.38370 1.39272 1.40705 1.41883 1.44247 1.46840 1.47863 1.51411 1.52047 1.53153 1.53759 1.54372 1.55530 1.59230 1.59914 1.62605 1.65341 1.69354 1.69713 1.72611 1.73620 1.77123 1.81199 1.83191 1.84346 1.87977 1.94408 1.96944 2.00704 2.03923 2.06520 2.10744 2.13567 2.16668 2.19487 2.22382 2.25732 2.29002 2.65465 2.66377 2.67993 2.71630 2.72572 2.74719 2.78865 2.82752 2.84705 2.88138 2.90024 2.92365 2.96180 3.01479 3.06739 3.10753 3.14327 3.17072 3.17518 3.18240 3.21701 3.22321 3.25082 3.29505 3.30023 3.31525 3.34033 3.35062 3.35853 3.37344 3.38537 3.39452 3.41617 3.42618 3.43206 3.43644 3.43790 3.45285 3.46940 3.47226 3.47556 3.48175 3.50236 3.52800 3.52862 3.54110 3.56635 3.59142 3.61102 3.79060 3.80073 3.80838 3.84590 3.87901 3.90395 3.95058 4.00684 4.02550 4.03342 4.04817 4.08947 4.10998 4.12163 4.14769 4.16925 4.18270 4.19095 4.22467 4.24548 4.26895 4.32011 4.34276 4.35414 4.36729 4.37294 4.38505 4.41012 4.60445 4.62589 4.64216 4.65529 4.68401 4.70518 4.73134 4.80459 4.81197 4.84120 4.84805 4.85817 4.87706 4.89152 5.04890 5.05636 5.06931 5.09259 5.10400 5.11572 5.12439 5.13722 5.15613 5.17013 5.18373 5.19364 5.23530 5.24673 5.25531 5.26788 5.27089 5.28524 5.29697 5.30901 5.32325 5.33370 5.35186 5.36266 5.37921 5.38421 5.40867 5.41483 5.43496 5.43747 5.45658 5.46872 5.47498 5.49268 5.51428 5.52171 5.52752 5.56488 5.58341 5.59648 5.59845 5.60374 5.61475 5.63006 5.63995 5.65930 5.71255 5.74575 5.75436 5.76500 5.77266 5.80391 5.81098 5.83394 5.84623 5.88684 6.89989 6.94203 6.95524 6.97259 6.98832 7.00299 7.01237 7.02170 7.04427 7.05500 7.07194 7.07967 7.10191 7.15595 14.34216 14.34906 14.35069 14.35932 14.37326 14.38525 14.39341 14.40011 14.41330 14.41826 14.42410 14.42989 14.43523 14.43627 14.45764 14.46700 14.47235 14.47690 14.48550 14.48986 14.49449 14.65607 14.66610 14.67196 14.67435 14.68448 14.69323 14.70839 15.03839 15.05054 15.05388 15.07152 15.08274 15.09497 15.09761 49.98267 50.00754 50.01032 50.03834 50.04674 50.06605 50.08017 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 -0.678492 0.387326 0.309942 0.296206 -0.666788 0.356379 -0.693384 0.440476 0.322450 0.229961 -0.559957 0.260278 -0.745288 0.260619 0.493274 -0.638668 0.366954 0.258871 -0.701619 0.433766 0.267694 -0.00000 0.8220 0.8592 0.1724 1.2015 -46.5254 -35.2949 -48.6964 5.7116 2.3033 3.9965 -3.0198 8.2107 -5.1908 5.7116 2.3033 3.9965 -49.6572 -3.0887 19.3649 15.1952 6.8010 -0.9275 21.4466 12.4069 -15.0319 0.0176 -698.7654 -290.4852 -456.8658 34.6380 20.6348 29.9521 9.4826 13.8226 41.4440 -222.9297 -209.6172 -129.1047 -1.0192 -0.0530 10.5628 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3479613 RMSD=8.812e-09 Dipole=0.2943629,-0.3621849,-0.0749936 Quadrupole=-2.8251699,6.4671953,-3.6420253,-3.4787515,-1.5779188,3.502319 PG=C01 [X(H14O7)] 0 -0.8262196239 0.9327083146 -1.6625379173 0 -1.6662534904 0.5403235249 -1.3419851086 0 -0.5362390328 1.5223722951 -0.9449660786 0 2.2827571514 0.0990185624 -0.5208988102 0 -1.1677626307 -0.1810516298 1.743330099 0 -0.4875477861 -0.8544054187 1.5642150452 0 -2.8810985483 -0.329231947 -0.348594934 0 -2.3866712113 -0.3309536066 0.5053646675 0 -0.7201686883 0.6667605708 1.57831745 0 -3.7841671429 -0.0690827218 -0.1491543801 0 2.4869961622 0.4530474631 0.3633720652 0 2.3189419457 -0.3092588071 0.9367108004 0 1.0720795438 -0.8778943041 -1.6934588629 0 1.2409588907 -1.2200820057 -2.5758369777 0 0.3175976812 -0.2194793897 -1.7705488603 0 0.9048573869 -1.9328084207 0.8330761204 0 0.8814905352 -1.7965807451 -0.1380678764 0 0.8976390794 -2.8821300343 0.985670521 0 0.336994286 2.0397536156 0.7119848385 0 1.2130831665 1.5853193157 0.6377164909 0 0.5041778281 2.9304348849 1.0334865763