Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF98 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1494,.4924,-.9971;.2257,-.3847,-1.2149;.593,1.1378,-1.0367;2.6854,1.716,-1.1879;-1.4635,-2.3859,.5989;-2.0522,-1.7802,.1067;-2.8312,-.4154,-.8671;-1.9944,.0661,-.9777;-1.0127,-1.7953,1.2167;-2.9942,-.8069,-1.7306;1.9422,2.2287,-.8552;2.0288,2.1795,.1227;.5393,-2.1796,-1.3391;.1264,-2.4227,-2.1733;-.1427,-2.3788,-.6651;-.074,.1421,1.7288;-.8361,.6003,2.0981;-.1565,.2736,.7566;2.0219,1.9577,1.8758;1.2952,1.3025,1.9187;1.6339,2.7687,2.2185; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071495/Gau-33721.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071495/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF98 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 3 4 5 5 5 6 7 7 11 12 13 13 16 16 16 19 19 2 3 8 18 13 11 11 6 9 15 7 8 10 12 19 14 15 17 18 20 20 21 0.9786 0.9845 1.8937 1.7673 1.8263 1.7445 0.9622 0.9776 0.9663 1.8282 1.8488 0.9718 0.962 0.9829 1.7671 0.962 0.9793 0.9629 0.9844 1.8048 0.9794 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 8 1 6 6 9 6 6 8 1 3 3 4 2 2 14 17 17 18 12 12 20 1 1 1 1 1 1 2 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 18 8 18 18 13 9 15 15 8 10 10 7 4 12 12 14 15 15 18 20 20 20 21 21 106.8312 100.0184 96.3984 151.9686 97.1284 87.5991 164.1362 102.956 94.8489 95.8899 93.6075 104.1102 104.21 162.1145 103.1886 98.0705 104.4329 103.505 91.9191 104.2717 104.4137 104.7272 94.6779 97.4886 104.4314 104.4227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 11 5 1 16 1 5 11 5 1 16 3 6 12 15 18 20 3 6 12 15 18 20 11 7 19 13 16 19 11 7 19 13 16 19 20 2 5 1 5 3 20 2 5 1 5 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.1436 173.341 168.454 181.6984 171.3034 178.8495 183.9725 181.5096 179.9279 175.2221 179.2092 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 3 8 18 2 2 8 8 18 18 2 3 18 2 2 3 3 8 8 1 1 9 9 15 15 6 6 9 9 6 10 3 3 4 4 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 11 11 11 11 16 16 16 16 2 2 2 11 11 11 11 11 11 8 8 8 16 16 16 16 16 16 13 13 7 7 7 7 13 13 13 13 8 8 19 19 19 19 19 19 19 19 13 13 13 4 12 4 12 4 12 7 7 7 17 20 17 20 17 20 14 15 8 10 8 10 2 14 2 14 1 1 20 21 20 21 12 21 12 21 153.179 -34.9647 53.7176 9.1119 -97.076 -165.5578 88.2543 106.3271 0.1392 32.7658 -164.0031 -63.3109 -145.891 107.845 106.5069 0.243 -45.8928 -152.1568 96.5508 -8.6213 50.519 155.0705 -45.3331 59.2184 47.2958 -55.1778 -55.8344 -158.308 12.8548 -92.6873 2.2701 -104.1491 -102.5243 151.0565 -109.0999 -3.5787 -3.6679 101.8533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 378.6564806306 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= 2.04D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 35 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00063 0.00214 0.00246 0.00293 0.00656 0.00677 0.00800 0.00868 0.00981 0.01327 0.01397 0.01592 0.01726 0.01931 0.02548 0.03041 0.03408 0.04408 0.04620 0.05020 0.05160 0.05501 0.05832 0.05882 0.06144 0.06222 0.06263 0.06874 0.07023 0.07479 0.07645 0.08119 0.08298 0.08387 0.08706 0.09134 0.09275 0.09996 0.11573 0.17031 0.19067 0.25368 0.47179 0.48575 0.49598 0.50087 0.50852 0.50884 0.51433 0.53296 0.54667 0.55017 0.55050 0.55110 0.55254 0.57144 -1.92224798e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85259 1.85727 3.50796 3.39418 3.47278 3.39235 1.82372 1.85009 1.84214 3.47374 3.55649 1.84577 1.82364 1.85919 3.39407 1.82393 1.85681 1.82518 1.86328 3.43975 1.85572 1.82386 1.86567 1.75743 1.70431 2.65209 1.70807 1.45148 2.85562 1.78876 1.65821 1.67136 1.63029 1.96901 1.83322 2.85791 1.94909 1.71046 1.83801 1.95882 1.60585 1.83527 1.83661 1.89886 1.65335 1.73838 1.93463 1.83717 2.96423 2.90132 3.00282 2.92621 3.11213 2.95495 3.19149 3.29157 3.20050 3.09211 2.98578 3.18847 2.50850 -0.72225 0.75154 0.44462 -1.45814 -2.75806 1.62237 2.16319 0.26043 0.75175 -2.57204 -0.93310 -2.60618 1.73559 1.79659 -0.14482 -0.85462 -2.79603 1.86797 -0.00427 0.92288 2.77057 -0.74866 1.09903 0.84174 -1.10420 -0.94974 -2.89569 0.02112 -1.98117 -0.24745 -2.15575 -2.23766 2.13722 -1.78295 0.19847 0.08027 2.06169 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -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 -0.00005 -0.00004 -0.00001 0.00007 -0.00000 -0.00001 -0.00001 0.00018 0.00012 0.00000 -0.00000 -0.00001 0.00005 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00012 -0.00000 0.00010 -0.00010 0.00014 -0.00002 0.00004 0.00003 -0.00004 0.00017 0.00001 0.00002 0.00017 -0.00009 0.00001 -0.00007 -0.00003 -0.00001 -0.00001 0.00022 -0.00016 0.00015 0.00009 0.00000 -0.00002 0.00006 -0.00008 -0.00008 -0.00007 -0.00001 0.00003 0.00024 0.00014 0.00010 0.00009 0.00010 -0.00007 -0.00013 -0.00021 0.00003 0.00002 0.00015 0.00013 0.00020 0.00018 0.00060 0.00047 0.00049 0.00011 -0.00007 0.00009 -0.00008 0.00010 -0.00007 0.00008 0.00012 0.00030 0.00033 0.00026 0.00029 -0.00001 0.00009 0.00000 0.00011 -0.00081 -0.00097 -0.00022 -0.00029 -0.00037 -0.00044 0.00018 0.00036 0.00013 0.00031 0.00001 0.00001 0.00007 -0.00015 -0.00010 -0.00024 0.00000 0.00000 -0.00000 0.00006 -0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00011 -0.00005 -0.00001 -0.00006 -0.00006 0.00006 -0.00005 0.00003 -0.00001 0.00010 0.00009 -0.00005 -0.00001 -0.00003 -0.00013 0.00008 0.00002 -0.00003 -0.00006 0.00000 0.00001 -0.00009 0.00004 -0.00012 -0.00006 -0.00003 0.00005 -0.00019 -0.00007 0.00012 0.00004 0.00007 0.00001 -0.00007 -0.00003 -0.00008 -0.00003 -0.00015 0.00003 0.00001 0.00007 0.00017 0.00013 0.00026 0.00022 0.00016 0.00012 0.00014 0.00014 0.00013 -0.00017 -0.00008 -0.00027 -0.00018 -0.00021 -0.00012 -0.00008 -0.00005 0.00001 0.00001 -0.00008 -0.00008 0.00014 0.00016 0.00010 0.00013 0.00002 0.00005 -0.00003 0.00009 0.00010 0.00021 0.00011 -0.00002 0.00013 -0.00000 0.00001 0.00001 0.00002 -0.00020 -0.00010 -0.00018 -0.00000 -0.00001 -0.00001 0.00025 0.00005 -0.00001 -0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00009 -0.00003 0.00012 -0.00007 0.00004 -0.00004 0.00008 0.00001 0.00002 0.00013 0.00005 0.00011 0.00001 -0.00002 0.00004 -0.00001 0.00003 -0.00010 -0.00010 -0.00001 -0.00001 0.00012 -0.00012 0.00003 0.00003 -0.00003 0.00003 -0.00013 -0.00015 0.00004 -0.00003 0.00007 0.00004 0.00018 0.00011 0.00002 0.00005 -0.00005 -0.00004 -0.00012 -0.00014 0.00020 0.00015 0.00041 0.00036 0.00036 0.00030 0.00074 0.00061 0.00062 -0.00006 -0.00014 -0.00018 -0.00026 -0.00011 -0.00019 -0.00000 0.00007 0.00031 0.00034 0.00018 0.00021 0.00012 0.00025 0.00011 0.00024 -0.00079 -0.00092 -0.00024 -0.00020 -0.00027 -0.00023 0.00029 0.00034 0.00026 0.00031 1.85260 1.85728 3.50798 3.39398 3.47267 3.39217 1.82371 1.85009 1.84213 3.47398 3.55654 1.84576 1.82364 1.85919 3.39412 1.82393 1.85680 1.82518 1.86331 3.43970 1.85573 1.82386 1.86576 1.75740 1.70443 2.65202 1.70810 1.45145 2.85570 1.78876 1.65824 1.67149 1.63034 1.96912 1.83322 2.85790 1.94913 1.71046 1.83804 1.95872 1.60576 1.83526 1.83660 1.89898 1.65322 1.73841 1.93466 1.83714 2.96426 2.90119 3.00267 2.92625 3.11210 2.95501 3.19154 3.29174 3.20061 3.09213 2.98584 3.18842 2.50845 -0.72237 0.75140 0.44483 -1.45799 -2.75765 1.62272 2.16354 0.26073 0.75248 -2.57143 -0.93248 -2.60625 1.73545 1.79641 -0.14507 -0.85473 -2.79622 1.86797 -0.00420 0.92319 2.77090 -0.74848 1.09924 0.84187 -1.10395 -0.94964 -2.89545 0.02034 -1.98209 -0.24769 -2.15596 -2.23793 2.13698 -1.78266 0.19881 0.08053 2.06200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.000555 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.420650e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 3 4 5 5 5 6 7 7 11 12 13 13 16 16 16 19 19 2 3 8 18 13 11 11 6 9 15 7 8 10 12 19 14 15 17 18 20 20 21 0.9803 0.9828 1.8563 1.7961 1.8377 1.7952 0.9651 0.979 0.9748 1.8382 1.882 0.9767 0.965 0.9838 1.7961 0.9652 0.9826 0.9658 0.986 1.8202 0.982 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 1 6 6 9 6 6 8 1 3 3 4 2 2 14 17 17 18 12 12 20 1 1 1 1 1 1 2 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 18 8 18 18 13 9 15 15 8 10 10 7 4 12 12 14 15 15 18 20 20 20 21 21 106.8949 100.6932 97.6499 151.9534 97.865 83.1638 163.6148 102.4883 95.0085 95.7619 93.4087 112.816 105.0356 163.7463 111.6748 98.0023 105.3101 112.2321 92.0086 105.1532 105.2299 108.7966 94.7297 99.6019 110.846 105.2622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 5 11 5 1 16 1 5 11 5 1 3 6 12 15 18 20 3 6 12 15 18 11 7 19 13 16 19 11 7 19 13 16 20 2 5 1 5 3 20 2 5 1 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.8378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.2333 172.0488 167.6594 178.3119 169.3059 182.859 188.5928 183.3754 177.1651 171.0729 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 3 8 18 2 2 8 8 18 18 2 3 18 2 2 3 3 8 8 1 1 9 9 15 15 6 6 9 9 6 10 3 3 4 4 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 11 11 11 11 16 16 16 2 2 2 11 11 11 11 11 11 8 8 8 16 16 16 16 16 16 13 13 7 7 7 7 13 13 13 13 8 8 19 19 19 19 19 19 19 13 13 13 4 12 4 12 4 12 7 7 7 17 20 17 20 17 20 14 15 8 10 8 10 2 14 2 14 1 1 20 21 20 21 12 21 12 143.7263 -41.3818 43.0598 25.475 -83.5451 -158.025 92.9549 123.9414 14.9213 43.0718 -147.3671 -53.4628 -149.3233 99.4421 102.9372 -8.2974 -48.9663 -160.2009 107.027 -0.2446 52.8771 158.7419 -42.8949 62.9699 48.2283 -63.2661 -54.4162 -165.9106 1.2103 -113.5126 -14.1777 -123.5156 -128.2085 122.4536 -102.1555 11.3713 4.5994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0179575119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1494,.4925,-.9971;.2257,-.3847,-1.2149;.593,1.1378,-1.0367;2.6853,1.716,-1.1879;-1.4635,-2.3859,.5989;-2.0522,-1.7802,.1067;-2.8312,-.4154,-.8671;-1.9944,.0661,-.9777;-1.0127,-1.7953,1.2167;-2.9942,-.8069,-1.7306;1.9422,2.2287,-.8552;2.0288,2.1795,.1227;.5393,-2.1796,-1.3391;.1264,-2.4227,-2.1733;-.1427,-2.3788,-.6651;-.074,.1421,1.7287;-.8361,.6003,2.0981;-.1565,.2736,.7566;2.0219,1.9577,1.8758;1.2952,1.3025,1.9187;1.6339,2.7687,2.2185; 0.000000 0.978607 0.000000 0.984494 1.576334 0.000000 3.093466 3.234767 2.176061 0.000000 3.543840 3.185595 4.395543 6.101737 0.000000 3.162860 2.980382 4.101091 6.028557 0.977558 0.000000 2.834212 3.076748 3.763767 5.922650 2.811147 1.848754 0.000000 1.893651 2.277794 2.801128 4.966498 2.963105 2.142033 0.971767 0.000000 3.298507 3.071876 4.032304 5.638020 0.966301 1.520832 3.090874 3.040452 0.000000 3.212344 3.288171 4.139000 6.238358 3.203577 2.282648 0.961998 1.526019 3.686498 0.000000 2.722050 3.147349 1.744522 0.962234 5.916714 5.740326 5.456762 4.493122 5.405266 5.860825 0.000000 2.974013 3.408184 2.119177 1.537354 5.767662 5.686298 5.597559 4.675810 5.123183 6.130586 0.982903 0.000000 2.780542 1.826309 3.331634 4.450202 2.794553 2.994233 3.833457 3.404954 3.014730 3.810989 4.651413 4.832941 0.000000 3.155554 2.254209 3.766510 4.964667 3.195931 3.218222 3.805561 3.481560 3.630871 3.541886 5.164286 5.483665 0.962010 0.000000 2.890372 2.101003 3.611878 5.003816 1.828191 2.144770 3.335226 3.082895 2.153737 3.426021 5.060785 5.110154 0.979296 1.532636 0.000000 2.749280 3.005440 3.013962 4.312539 3.098090 3.199934 3.827701 3.319407 2.212916 4.625513 3.885286 3.339499 3.895925 4.673766 3.477068 0.000000 3.172237 3.615756 3.486837 4.944005 3.399751 3.333334 3.715401 3.329753 2.558666 4.614786 4.369477 3.821520 4.629640 5.320611 4.121952 0.962856 0.000000 1.767336 2.113440 2.127094 3.733299 2.967557 2.869580 3.203982 2.535546 2.285924 3.925160 3.290057 2.968102 3.300705 3.991805 3.009444 0.984416 1.538845 0.000000 3.887789 4.273848 3.346115 3.143954 5.713626 5.805160 6.058673 5.277395 4.871192 6.768347 2.745482 1.767058 5.445253 6.259022 5.472317 2.776854 3.171828 2.972175 0.000000 3.353311 3.716173 3.042108 3.428429 4.791287 4.898084 5.266765 4.554001 3.926263 6.013808 2.995089 2.129059 4.827961 5.655681 4.721726 1.804794 2.251201 2.125122 0.979426 0.000000 4.324512 4.869848 3.786760 3.717130 6.227888 6.224089 6.292569 5.539307 5.370106 7.056893 3.135914 2.212580 6.191926 6.964922 6.161751 3.171051 3.289005 3.401115 0.962096 1.534375 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:-.0217,-.9526,.614;.4048,-1.2154,-.2267;-.9614,-1.2412,.5593;-2.7202,-2.0178,-.4599;2.5033,1.122,-.7568;2.5827,.7828,.1566;2.3662,-.0083,1.8135;1.4975,-.3819,1.5898;1.6364,1.5488,-.7548;2.9609,-.7642,1.7919;-2.6723,-1.5182,.3611;-2.9316,-.6047,.1075;1.5002,-1.3158,-1.6845;2.1479,-1.9812,-1.4334;1.9298,-.4645,-1.4615;-.4832,1.6542,-.1277;-.393,2.1974,.6621;-.2865,.74,.1799;-3.1942,1.0874,-.3287;-2.2587,1.3753,-.2923;-3.5954,1.4773,.454; 1.5991781 0.7213178 0.6662939 -19.12762 -19.12573 -19.12502 -19.12373 -19.12355 -19.12034 -19.11568 -1.02925 -1.02264 -1.01510 -1.01367 -1.00907 -1.00426 -0.99254 -0.54248 -0.53742 -0.53208 -0.52990 -0.52803 -0.52347 -0.52241 -0.42908 -0.42137 -0.40777 -0.40306 -0.40205 -0.39609 -0.38253 -0.32867 -0.32683 -0.32411 -0.32285 -0.32269 -0.31890 -0.31611 0.00612 0.03733 0.05209 0.06489 0.07831 0.08653 0.10904 0.11589 0.12106 0.13009 0.13915 0.14648 0.15077 0.15838 0.16332 0.17345 0.18218 0.18562 0.19750 0.19943 0.20124 0.20787 0.22166 0.22752 0.23066 0.24350 0.24794 0.25613 0.25964 0.27005 0.27402 0.28338 0.28935 0.29430 0.32171 0.35495 0.38855 0.41347 0.42652 0.43803 0.46468 0.47784 0.50747 0.51654 0.51752 0.54546 0.54955 0.55287 0.56555 0.57777 0.59620 0.61704 0.62452 0.62976 0.65519 0.69431 0.91989 0.94850 0.95077 0.95837 0.96657 0.97439 0.99210 1.00047 1.00915 1.01454 1.03009 1.04825 1.06192 1.06733 1.07647 1.07805 1.09016 1.11442 1.12090 1.13537 1.15959 1.20747 1.21187 1.24087 1.25090 1.27150 1.29361 1.31031 1.31700 1.32117 1.32996 1.34948 1.38279 1.39504 1.40237 1.41221 1.42619 1.43625 1.47810 1.49076 1.51129 1.55302 1.56229 1.60713 1.61371 1.61615 1.63831 1.64060 1.66534 1.70148 1.72150 1.72663 1.75539 1.77992 1.80790 1.84452 2.01895 2.02704 2.03446 2.03845 2.05505 2.11192 2.26662 2.26836 2.29598 2.34155 2.35824 2.37540 2.40961 2.46772 2.58483 2.60841 2.62053 2.63158 2.65712 2.68240 2.70368 2.71093 2.72650 2.75056 2.77107 2.78808 2.83567 2.87802 3.07284 3.09347 3.09609 3.09924 3.10698 3.11428 3.12613 3.13297 3.13438 3.14754 3.15289 3.17168 3.20796 3.21464 3.28590 3.30493 3.30975 3.33382 3.34595 3.36198 3.37893 3.68765 3.69512 3.71786 3.73123 3.74338 3.76329 3.77339 3.89368 3.89876 3.91694 3.91766 3.92819 3.95205 3.99511 4.99876 5.00315 5.01033 5.03125 5.04868 5.07889 5.11429 5.33188 5.36987 5.39587 5.41665 5.43039 5.44720 5.50491 5.64697 5.66758 5.67087 5.68327 5.69174 5.73391 5.74839 49.86865 49.88513 49.89622 49.90355 49.91587 49.93451 49.98548 1-A. -0.1362 -1.4349 2.4516 2.8439 -50.2981 -41.7659 -58.5609 -14.5515 0.2588 8.3328 -0.0898 8.4423 -8.3526 -14.5515 0.2588 8.3328 10.6965 -4.2820 5.1004 -0.1004 -31.8793 20.6596 -12.7040 1.3758 5.4084 -25.2231 -1372.6926 -414.3170 -411.6918 -170.0099 -5.4031 -45.4519 53.5396 -4.8026 -19.0652 -277.9780 -313.0400 -138.3164 71.8621 7.4738 -23.0672 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:-.1738,.4802,-1.0958;.2286,-.3977,-1.2646;.5554,1.1386,-1.1231;2.6626,2.1188,-1.3038;-1.4068,-2.3003,.7022;-2.0265,-1.7769,.154;-2.8245,-.4174,-.8741;-1.9742,.0306,-1.0481;-.9793,-1.6158,1.249;-3.1249,-.7282,-1.7369;1.8463,2.3549,-.8463;2.0155,2.1614,.1034;.6209,-2.1928,-1.2332;.3337,-2.6435,-2.0369;-.0846,-2.3707,-.5728;-.2584,.1788,1.6607;-1.0056,.6595,2.0396;-.312,.3405,.6896;2.0859,1.6826,1.833;1.253,1.1661,1.894;1.9533,2.4473,2.4068; 0.000000 0.980348 0.000000 0.982823 1.577038 0.000000 3.282269 3.501284 2.331019 0.000000 3.533370 3.187965 4.359876 6.333520 0.000000 3.176317 2.999987 4.098448 6.268114 0.979028 0.000000 2.807375 3.078013 3.729236 6.060161 2.835474 1.882014 0.000000 1.856331 2.254416 2.762660 5.091751 2.969593 2.171311 0.976740 0.000000 3.246545 3.043176 3.945740 5.807542 0.974819 1.523653 3.057522 2.996131 0.000000 3.252748 3.402617 4.172090 6.464362 3.372340 2.425244 0.965031 1.540894 3.782459 0.000000 2.767251 3.220131 1.795154 0.965069 5.886639 5.750757 5.431716 4.476579 5.304815 5.917088 0.000000 3.009542 3.407877 2.163855 1.549423 5.654911 5.643604 5.570600 4.667326 4.954638 6.177387 0.983843 0.000000 2.791978 1.837715 3.333817 4.771105 2.805216 3.017606 3.892518 3.422275 3.009088 4.053332 4.725787 4.763412 0.000000 3.301600 2.377180 3.897214 5.351748 3.263404 3.334842 4.035018 3.668021 3.684653 3.964792 5.356316 5.522348 0.965181 0.000000 2.899800 2.114058 3.609325 5.313838 1.838223 2.156803 3.378327 3.092300 2.165442 3.646388 5.112189 5.040542 0.982582 1.546884 0.000000 2.774239 3.021149 3.055034 4.591760 2.895497 3.036643 3.655928 3.209906 1.977380 4.536904 3.930698 3.395069 3.843511 4.689183 3.393947 0.000000 3.248759 3.682180 3.559331 5.173347 3.272580 3.245494 3.599626 3.296505 2.408876 4.547369 4.397294 3.889952 4.635920 5.414837 4.105413 0.965845 0.000000 1.796121 2.157761 2.162201 3.998008 2.858797 2.776606 3.054866 2.424514 2.141343 3.865519 3.327928 3.012725 3.314297 4.093202 2.999250 0.986003 1.550934 0.000000 3.889714 4.168088 3.372996 3.219100 5.416799 5.630180 5.987560 5.245408 4.540495 6.760833 2.772746 1.796066 5.154271 6.063147 5.189220 2.790479 3.262983 2.976361 0.000000 3.383049 3.670422 3.096854 3.622297 4.528886 4.737447 5.176465 4.512184 3.624624 5.994799 3.045461 2.185996 4.632589 5.550676 4.514727 1.820235 2.319276 2.140428 0.982006 0.000000 4.545481 4.954555 4.015785 3.791999 6.060977 6.225493 6.465101 5.762035 5.142865 7.282938 3.256090 2.321871 6.046035 6.948745 6.020229 3.254812 3.476506 3.538179 0.965144 1.547520 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:-.0071,-1.1116,.5054;.3714,-1.2405,-.3896;-.9587,-1.3511,.4504;-3.0398,-2.0287,-.3518;2.3958,1.2088,-.6464;2.5674,.721,.1849;2.3767,-.3061,1.7504;1.5218,-.6846,1.4677;1.5078,1.5806,-.4932;2.9839,-1.0555,1.7825;-2.7487,-1.4641,.3747;-2.9316,-.544,.0781;1.357,-1.059,-1.93;2.0408,-1.7357,-2.0079;1.8197,-.2653,-1.5815;-.3293,1.6307,.2366;-.2398,2.0758,1.0891;-.198,.6728,.4295;-3.0145,1.1902,-.3818;-2.0991,1.4638,-.1548;-3.5838,1.6795,.2249; 1.5485303 0.7403073 0.6908406 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.48D-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 -5.35996705e-02 -5.64538389e-01 9.64545577e-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 -0.002502470 0.000854536 0.000295459 0.000421168 -0.001381457 -0.000698068 0.000097746 -0.000091186 -0.000531084 0.002918308 -0.001068658 -0.002005016 0.000095206 -0.003219888 -0.000333638 -0.001781914 0.001551036 -0.001272048 -0.001941357 -0.000446403 0.002553188 0.004276151 0.002091109 0.000076786 0.002395879 0.002726880 0.003010063 -0.001697606 -0.001342541 -0.003106978 -0.001089355 0.002022539 -0.001265829 0.000363306 0.000229897 0.002085885 0.002595163 0.000931390 0.000298088 -0.000437246 -0.001326057 -0.003503360 -0.001828305 -0.000530767 0.002363244 0.001080607 -0.002039562 0.000640241 -0.002266626 0.000783884 0.002034373 -0.000602444 -0.000217231 -0.002061714 0.002857007 -0.000230394 -0.000826335 -0.002477682 -0.002487779 0.000420184 -0.000475536 0.003190651 0.001826562 0.004276151 0.001821466 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.357214108826 -535.357214753559 -0.000000644732 -535.357214758117 -0.000000004558 -535.357214759406 -0.000000001289 -535.357214759678 -0.000000000272 -535.357214759679 -0.000000000001 -535.357214760 6 5.335028820640e+02 -2.024165154715e+03 5.760384330016e+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) PT7135.300S Mon Apr 24 19:56:31 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 -0.883278 0.392266 0.478319 0.305216 -0.729132 0.383789 -0.660862 0.374553 0.343996 0.302353 -0.718993 0.415094 -0.710782 0.312117 0.397535 -0.736604 0.311996 0.413565 -0.727069 0.425398 0.310523 -0.00000 -19.12943 -19.12600 -19.12512 -19.12388 -19.12370 -19.11863 -19.11741 -1.02807 -1.01866 -1.01368 -1.01191 -1.00718 -1.00185 -0.99299 -0.54497 -0.54066 -0.53275 -0.53006 -0.52809 -0.52142 -0.51763 -0.42999 -0.42029 -0.40610 -0.40335 -0.40003 -0.39227 -0.37784 -0.32801 -0.32760 -0.32389 -0.32332 -0.32249 -0.31993 -0.31593 0.00730 0.03893 0.05285 0.06238 0.07887 0.08746 0.10745 0.11553 0.12186 0.12907 0.14268 0.14472 0.15123 0.15749 0.16135 0.17062 0.17983 0.18784 0.19588 0.20178 0.20710 0.21149 0.22389 0.22947 0.23724 0.24095 0.24849 0.25615 0.26232 0.26542 0.27287 0.27669 0.27959 0.29641 0.32005 0.33513 0.37015 0.40098 0.42226 0.43153 0.45628 0.48110 0.49411 0.50548 0.51261 0.53115 0.54335 0.54870 0.56108 0.56853 0.58646 0.60368 0.61709 0.62938 0.64686 0.68906 0.92753 0.94285 0.95989 0.96270 0.96974 0.97749 0.99549 1.00124 1.01281 1.01865 1.03502 1.04257 1.05397 1.06859 1.07441 1.08240 1.09535 1.09901 1.13517 1.14106 1.15393 1.20876 1.23303 1.24556 1.24761 1.26673 1.27865 1.29756 1.30590 1.32034 1.33243 1.34360 1.37448 1.38909 1.39238 1.39799 1.42214 1.42968 1.46750 1.47943 1.50097 1.54374 1.57397 1.59875 1.60969 1.61255 1.63583 1.64747 1.67278 1.70616 1.72941 1.73312 1.76420 1.78611 1.81174 1.84197 2.01705 2.02448 2.03328 2.03538 2.04940 2.18008 2.23777 2.26500 2.27695 2.31596 2.33841 2.37083 2.42314 2.45944 2.54397 2.57145 2.58643 2.59776 2.61263 2.68080 2.69552 2.70306 2.71859 2.73068 2.75990 2.76488 2.82880 2.85239 3.07296 3.07498 3.08282 3.08930 3.10238 3.11259 3.11681 3.13191 3.14056 3.14297 3.15161 3.16394 3.19775 3.20844 3.28613 3.29837 3.30490 3.32453 3.33297 3.35614 3.38211 3.68500 3.68913 3.71101 3.71770 3.72380 3.76354 3.77639 3.89299 3.89718 3.91215 3.91943 3.92130 3.94493 3.97110 4.98969 4.99294 5.00013 5.02266 5.04487 5.06769 5.13628 5.31743 5.36261 5.38436 5.40927 5.42992 5.43561 5.49695 5.63779 5.65302 5.65949 5.67128 5.69206 5.72357 5.73333 49.86011 49.87439 49.88446 49.89222 49.90731 49.92553 49.97361 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 -0.875708 0.402335 0.471002 0.315560 -0.728187 0.374071 -0.692830 0.385787 0.354461 0.314047 -0.726556 0.408433 -0.728811 0.322325 0.396301 -0.741290 0.320300 0.422396 -0.723944 0.413424 0.316884 0.00000 -3.72733898e-01 -7.25900395e-01 8.18292805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9474 -1.8451 2.0799 2.9373 -43.7889 -40.8453 -56.2701 -15.0039 -0.3553 10.8021 3.1792 6.1228 -9.3020 -15.0039 -0.3553 10.8021 -14.1111 -7.3591 6.3479 -9.1554 -33.5413 6.4041 -1.3919 -1.7838 4.6068 -18.1805 -1170.2775 -422.6176 -429.5042 -170.7727 14.7167 -43.7763 58.6167 -16.7819 4.8331 -230.6077 -293.5551 -120.9177 74.5955 7.5470 -34.3420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3572148 4.59E-9 8.365E-6 -3.1862264,-5.2403416,8.426568,2.0138927,0.7433394,12.92881 C01 [X(H14O7)] -0.197421 0.9255042 -0.6632737 0.000006218 -0.000003414 0.000006362 -0.000007962 -0.000015522 0.000005873 -0.000005823 0.000017434 -0.000001997 -0.000007856 -0.000001515 -0.000017939 0.000011701 0.000008351 0.000009270 -0.000003316 -0.000002800 0.000009873 0.000005193 0.000004524 0.000022798 -0.000009709 -0.000008961 -0.000007600 0.000001656 0.000000734 0.000009581 -0.000007468 -0.000001658 0.000012088 -0.000010594 -0.000007944 -0.000006687 -0.000001361 0.000002929 -0.000005957 0.000003168 -0.000007074 0.000001617 -0.000011024 0.000002175 -0.000003850 -0.000006501 0.000005824 -0.000000752 0.000007161 0.000001424 0.000010411 0.000007031 0.000000152 0.000003196 0.000002119 0.000000105 -0.000017405 0.000016864 0.000001715 -0.000013936 0.000004358 -0.000000551 -0.000006884 0.000006143 0.000004071 -0.000008063 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:-.1738,.4802,-1.0958;.2286,-.3977,-1.2646;.5554,1.1386,-1.1231;2.6626,2.1188,-1.3038;-1.4068,-2.3003,.7022;-2.0265,-1.7769,.154;-2.8245,-.4174,-.8741;-1.9742,.0306,-1.0481;-.9793,-1.6158,1.249;-3.1249,-.7282,-1.7369;1.8463,2.3549,-.8463;2.0155,2.1614,.1034;.6209,-2.1928,-1.2332;.3337,-2.6435,-2.0369;-.0846,-2.3707,-.5728;-.2584,.1788,1.6607;-1.0056,.6595,2.0396;-.312,.3405,.6896;2.0859,1.6826,1.833;1.253,1.166,1.894;1.9533,2.4473,2.4068; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF98 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1738,.4802,-1.0958;.2286,-.3977,-1.2646;.5554,1.1386,-1.1231;2.6626,2.1188,-1.3038;-1.4068,-2.3003,.7022;-2.0265,-1.7769,.154;-2.8245,-.4174,-.8741;-1.9742,.0306,-1.0481;-.9793,-1.6158,1.249;-3.1249,-.7282,-1.7369;1.8463,2.3549,-.8463;2.0155,2.1614,.1034;.6209,-2.1928,-1.2332;.3337,-2.6435,-2.0369;-.0846,-2.3707,-.5728;-.2584,.1788,1.6607;-1.0056,.6595,2.0396;-.312,.3405,.6896;2.0859,1.6826,1.833;1.253,1.1661,1.894;1.9533,2.4473,2.4068; Optimization 7H2O-solo/ CONF98 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF98/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 3 4 5 5 5 6 7 7 11 12 13 13 16 16 16 19 19 2 3 8 18 13 11 11 6 9 15 7 8 10 12 19 14 15 17 18 20 20 21 0.9803 0.9828 1.8563 1.7961 1.8377 1.7952 0.9651 0.979 0.9748 1.8382 1.882 0.9767 0.965 0.9838 1.7961 0.9652 0.9826 0.9658 0.986 1.8202 0.982 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 8 1 6 6 9 6 6 8 1 3 3 4 2 2 14 17 17 18 12 12 20 1 1 1 1 1 1 2 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 18 8 18 18 13 9 15 15 8 10 10 7 4 12 12 14 15 15 18 20 20 20 21 21 106.8949 100.6932 97.6499 151.9534 97.865 83.1638 163.6148 102.4883 95.0085 95.7619 93.4087 112.816 105.0356 163.7463 111.6748 98.0023 105.3101 112.2321 92.0086 105.1532 105.2299 108.7966 94.7297 99.6019 110.846 105.2622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 11 5 1 16 1 5 11 5 1 16 3 6 12 15 18 20 3 6 12 15 18 20 11 7 19 13 16 19 11 7 19 13 16 19 20 2 5 1 5 3 20 2 5 1 5 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.8378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.2333 172.0488 167.6594 178.3119 169.3059 182.859 188.5928 183.3754 177.1651 171.0729 182.6861 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 3 8 18 2 2 8 8 18 18 2 3 18 2 2 3 3 8 8 1 1 9 9 15 15 6 6 9 9 6 10 3 3 4 4 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 11 11 11 11 16 16 16 16 2 2 2 11 11 11 11 11 11 8 8 8 16 16 16 16 16 16 13 13 7 7 7 7 13 13 13 13 8 8 19 19 19 19 19 19 19 19 13 13 13 4 12 4 12 4 12 7 7 7 17 20 17 20 17 20 14 15 8 10 8 10 2 14 2 14 1 1 20 21 20 21 12 21 12 21 143.7263 -41.3818 43.0598 25.475 -83.5451 -158.025 92.9549 123.9414 14.9213 43.0718 -147.3671 -53.4628 -149.3233 99.4421 102.9372 -8.2974 -48.9663 -160.2009 107.027 -0.2446 52.8771 158.7419 -42.8949 62.9699 48.2283 -63.2661 -54.4162 -165.9106 1.2103 -113.5126 -14.1777 -123.5156 -128.2085 122.4536 -102.1555 11.3713 4.5994 118.1262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00008 0.00018 0.00027 0.00085 0.00149 0.00165 0.00196 0.00283 0.00372 0.00387 0.00482 0.00537 0.00667 0.00698 0.00708 0.00892 0.00907 0.00987 0.01031 0.01123 0.01189 0.01275 0.01287 0.01382 0.01449 0.01533 0.01604 0.01728 0.01901 0.01976 0.02016 0.02106 0.02127 0.03055 0.03594 0.04710 0.05350 0.05955 0.06608 0.06765 0.07455 0.08055 0.13967 0.43230 0.44026 0.44489 0.45350 0.45598 0.46323 0.46531 0.47252 0.48038 0.52520 0.52634 0.52663 0.52678 0.52716 Angle between quadratic step and forces= 80.63 degrees. 1 2 3 0.00451085 0.00001309 0.00000000 0.00000932 0.00000186 0.00000186 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85259 1.85727 3.50796 3.39418 3.47278 3.39235 1.82372 1.85009 1.84214 3.47374 3.55649 1.84577 1.82364 1.85919 3.39407 1.82393 1.85681 1.82518 1.86328 3.43975 1.85572 1.82386 1.86567 1.75743 1.70431 2.65209 1.70807 1.45148 2.85562 1.78876 1.65821 1.67136 1.63029 1.96901 1.83322 2.85791 1.94909 1.71046 1.83801 1.95882 1.60585 1.83527 1.83661 1.89886 1.65335 1.73838 1.93463 1.83717 2.96423 2.90132 3.00282 2.92621 3.11213 2.95495 3.19149 3.29157 3.20050 3.09211 2.98578 3.18847 2.50850 -0.72225 0.75154 0.44462 -1.45814 -2.75806 1.62237 2.16319 0.26043 0.75175 -2.57204 -0.93310 -2.60618 1.73559 1.79659 -0.14482 -0.85462 -2.79603 1.86797 -0.00427 0.92288 2.77057 -0.74866 1.09903 0.84174 -1.10420 -0.94974 -2.89569 0.02112 -1.98117 -0.24745 -2.15575 -2.23766 2.13722 -1.78295 0.19847 0.08027 2.06169 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -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 0.00003 -0.00056 -0.00111 0.00034 -0.00076 -0.00001 -0.00000 0.00006 0.00018 -0.00011 0.00001 0.00000 -0.00002 0.00058 0.00001 0.00001 -0.00000 0.00009 0.00008 0.00001 0.00001 0.00041 0.00038 -0.00060 -0.00111 -0.00013 0.00210 -0.00096 0.00012 -0.00005 -0.00012 0.00002 0.00042 0.00004 -0.00026 -0.00015 0.00018 0.00018 -0.00142 -0.00042 -0.00004 0.00009 0.00076 0.00003 -0.00055 -0.00041 -0.00010 -0.00047 -0.00036 -0.00091 0.00051 -0.00042 -0.00010 0.00108 -0.00067 0.00106 -0.00024 -0.00067 0.00008 0.00401 0.00218 0.00427 0.00806 0.00769 0.01089 0.01052 0.00727 0.00690 0.00679 0.00341 0.00707 -0.00436 -0.00518 -0.00463 -0.00545 -0.00375 -0.00457 -0.00366 -0.00320 0.00041 0.00047 0.00056 0.00062 0.00060 0.00215 0.00048 0.00203 -0.00576 -0.00621 -0.00658 -0.00590 -0.00655 -0.00587 0.00485 0.00425 0.00503 0.00444 0.00000 0.00003 -0.00056 -0.00111 0.00034 -0.00076 -0.00001 -0.00000 0.00006 0.00018 -0.00011 0.00001 0.00000 -0.00002 0.00058 0.00001 0.00001 -0.00000 0.00009 0.00008 0.00002 0.00001 0.00041 0.00038 -0.00060 -0.00111 -0.00013 0.00211 -0.00096 0.00012 -0.00005 -0.00012 0.00002 0.00042 0.00004 -0.00026 -0.00015 0.00017 0.00018 -0.00142 -0.00042 -0.00004 0.00009 0.00076 0.00002 -0.00055 -0.00041 -0.00010 -0.00047 -0.00036 -0.00091 0.00051 -0.00041 -0.00010 0.00108 -0.00068 0.00106 -0.00024 -0.00067 0.00008 0.00401 0.00217 0.00427 0.00807 0.00769 0.01089 0.01052 0.00727 0.00690 0.00679 0.00341 0.00707 -0.00436 -0.00518 -0.00463 -0.00544 -0.00375 -0.00457 -0.00366 -0.00320 0.00041 0.00047 0.00056 0.00062 0.00060 0.00215 0.00048 0.00203 -0.00576 -0.00621 -0.00658 -0.00590 -0.00654 -0.00587 0.00485 0.00425 0.00503 0.00444 1.85259 1.85730 3.50740 3.39306 3.47312 3.39159 1.82370 1.85009 1.84220 3.47392 3.55638 1.84578 1.82365 1.85918 3.39465 1.82394 1.85682 1.82518 1.86337 3.43983 1.85574 1.82387 1.86608 1.75781 1.70371 2.65098 1.70794 1.45359 2.85466 1.78888 1.65817 1.67124 1.63031 1.96943 1.83326 2.85765 1.94894 1.71064 1.83819 1.95740 1.60544 1.83523 1.83670 1.89962 1.65337 1.73783 1.93421 1.83707 2.96376 2.90096 3.00190 2.92672 3.11172 2.95484 3.19257 3.29089 3.20156 3.09188 2.98511 3.18855 2.51251 -0.72008 0.75581 0.45269 -1.45044 -2.74717 1.63289 2.17046 0.26733 0.75853 -2.56863 -0.92604 -2.61054 1.73042 1.79197 -0.15026 -0.85837 -2.80060 1.86432 -0.00747 0.92329 2.77104 -0.74810 1.09965 0.84234 -1.10205 -0.94926 -2.89366 0.01537 -1.98738 -0.25402 -2.16166 -2.24420 2.13135 -1.77810 0.20272 0.08530 2.06613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.016198 0.004512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.574352e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 379.2758262136 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) -0.0177900141 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.980348 0.000000 0.982823 1.577038 0.000000 3.282269 3.501284 2.331019 0.000000 3.533370 3.187965 4.359876 6.333520 0.000000 3.176317 2.999987 4.098448 6.268114 0.979028 0.000000 2.807375 3.078013 3.729236 6.060161 2.835474 1.882014 0.000000 1.856331 2.254416 2.762660 5.091751 2.969593 2.171311 0.976740 0.000000 3.246545 3.043176 3.945740 5.807542 0.974819 1.523653 3.057522 2.996131 0.000000 3.252748 3.402617 4.172090 6.464362 3.372340 2.425244 0.965031 1.540894 3.782459 0.000000 2.767251 3.220131 1.795154 0.965069 5.886639 5.750757 5.431716 4.476579 5.304815 5.917088 0.000000 3.009542 3.407877 2.163855 1.549423 5.654911 5.643604 5.570600 4.667326 4.954638 6.177387 0.983843 0.000000 2.791978 1.837715 3.333817 4.771105 2.805216 3.017606 3.892518 3.422275 3.009088 4.053332 4.725787 4.763412 0.000000 3.301600 2.377180 3.897214 5.351748 3.263404 3.334842 4.035018 3.668021 3.684653 3.964792 5.356316 5.522348 0.965181 0.000000 2.899800 2.114058 3.609325 5.313838 1.838223 2.156803 3.378327 3.092300 2.165442 3.646388 5.112189 5.040542 0.982582 1.546884 0.000000 2.774239 3.021149 3.055034 4.591760 2.895497 3.036643 3.655928 3.209906 1.977380 4.536904 3.930698 3.395069 3.843511 4.689183 3.393947 0.000000 3.248759 3.682180 3.559331 5.173347 3.272580 3.245494 3.599626 3.296505 2.408876 4.547369 4.397294 3.889952 4.635920 5.414837 4.105413 0.965845 0.000000 1.796121 2.157761 2.162201 3.998008 2.858797 2.776606 3.054866 2.424514 2.141343 3.865519 3.327928 3.012725 3.314297 4.093202 2.999250 0.986003 1.550934 0.000000 3.889714 4.168088 3.372996 3.219100 5.416799 5.630180 5.987560 5.245408 4.540495 6.760833 2.772746 1.796066 5.154271 6.063147 5.189220 2.790479 3.262983 2.976361 0.000000 3.383049 3.670422 3.096854 3.622297 4.528886 4.737447 5.176465 4.512184 3.624624 5.994799 3.045461 2.185996 4.632589 5.550676 4.514727 1.820235 2.319276 2.140428 0.982006 0.000000 4.545481 4.954555 4.015785 3.791999 6.060977 6.225493 6.465101 5.762035 5.142865 7.282938 3.256090 2.321871 6.046035 6.948745 6.020229 3.254812 3.476506 3.538179 0.965144 1.547520 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:-.0071,-1.1116,.5054;.3714,-1.2405,-.3896;-.9587,-1.3511,.4504;-3.0398,-2.0287,-.3518;2.3958,1.2088,-.6464;2.5674,.721,.1849;2.3767,-.3061,1.7504;1.5218,-.6846,1.4677;1.5078,1.5806,-.4932;2.9839,-1.0555,1.7825;-2.7487,-1.4641,.3747;-2.9316,-.544,.0781;1.357,-1.059,-1.93;2.0408,-1.7357,-2.0079;1.8197,-.2653,-1.5815;-.3293,1.6307,.2366;-.2398,2.0758,1.0891;-.198,.6728,.4295;-3.0145,1.1902,-.3818;-2.0991,1.4638,-.1548;-3.5838,1.6795,.2249; 1.5485303 0.7403073 0.6908406 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= 2.48D-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 -535.357214759684 -535.357214760 1 5.335028835036e+02 -2.024165176177e+03 5.760384530247e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068056. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.00D+01 1.39D+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= 1.40D+00 1.68D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.34D-02 1.49D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.39D-05 6.05D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 3.94D-08 2.09D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.44D-11 6.76D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.77D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.102 0.026 75.904 -0.199 0.791 71.569 72.614 -0.671 70.912 0.151 1.549 66.508 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1744.900S Mon Apr 24 20:00:12 2023 -19.12943 -19.12600 -19.12512 -19.12388 -19.12370 -19.11863 -19.11741 -1.02807 -1.01866 -1.01368 -1.01191 -1.00718 -1.00185 -0.99299 -0.54497 -0.54066 -0.53275 -0.53006 -0.52809 -0.52142 -0.51763 -0.42999 -0.42029 -0.40610 -0.40335 -0.40003 -0.39227 -0.37784 -0.32801 -0.32760 -0.32389 -0.32332 -0.32249 -0.31993 -0.31593 0.00730 0.03893 0.05285 0.06238 0.07887 0.08746 0.10745 0.11553 0.12186 0.12907 0.14268 0.14472 0.15123 0.15749 0.16135 0.17062 0.17983 0.18784 0.19588 0.20178 0.20710 0.21149 0.22389 0.22947 0.23724 0.24095 0.24849 0.25615 0.26232 0.26542 0.27287 0.27669 0.27959 0.29641 0.32005 0.33513 0.37015 0.40098 0.42226 0.43153 0.45628 0.48110 0.49411 0.50548 0.51261 0.53115 0.54335 0.54870 0.56108 0.56853 0.58646 0.60368 0.61709 0.62938 0.64686 0.68906 0.92753 0.94285 0.95989 0.96270 0.96974 0.97749 0.99549 1.00124 1.01281 1.01865 1.03502 1.04257 1.05397 1.06859 1.07441 1.08240 1.09535 1.09901 1.13517 1.14106 1.15393 1.20876 1.23303 1.24556 1.24761 1.26673 1.27865 1.29756 1.30590 1.32034 1.33243 1.34360 1.37448 1.38909 1.39238 1.39799 1.42214 1.42968 1.46750 1.47943 1.50097 1.54374 1.57397 1.59875 1.60969 1.61255 1.63583 1.64747 1.67278 1.70616 1.72941 1.73312 1.76420 1.78611 1.81174 1.84197 2.01705 2.02448 2.03328 2.03538 2.04940 2.18008 2.23777 2.26500 2.27695 2.31596 2.33841 2.37083 2.42314 2.45944 2.54397 2.57145 2.58643 2.59776 2.61263 2.68080 2.69552 2.70306 2.71859 2.73068 2.75990 2.76488 2.82880 2.85239 3.07296 3.07498 3.08282 3.08930 3.10238 3.11259 3.11681 3.13191 3.14056 3.14297 3.15161 3.16394 3.19775 3.20844 3.28613 3.29837 3.30490 3.32453 3.33297 3.35614 3.38211 3.68500 3.68913 3.71101 3.71770 3.72380 3.76354 3.77639 3.89299 3.89718 3.91215 3.91943 3.92130 3.94493 3.97110 4.98969 4.99294 5.00013 5.02266 5.04487 5.06769 5.13628 5.31743 5.36261 5.38436 5.40927 5.42992 5.43561 5.49695 5.63779 5.65302 5.65949 5.67128 5.69206 5.72357 5.73333 49.86011 49.87439 49.88446 49.89222 49.90731 49.92553 49.97361 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 -0.875708 0.402335 0.471002 0.315560 -0.728187 0.374071 -0.692830 0.385787 0.354461 0.314047 -0.726556 0.408433 -0.728811 0.322325 0.396301 -0.741290 0.320300 0.422396 -0.723944 0.413424 0.316884 -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 -0.002371 0.000345 0.007004 -0.002563 -0.010185 0.001405 0.006364 0.00000 -3.72733962e-01 -7.25900497e-01 8.18292747e-01 7.81024361e+01 2.64769974e-02 7.59042020e+01 -1.98608121e-01 7.91451230e-01 7.15689848e+01 -25.7132 -0.0008 -0.0003 -0.0001 7.4045 15.7305 18.5893 38.5853 44.9100 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 -14.4564 37.6986 44.7007 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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:-.1738,.4802,-1.0958;.2286,-.3977,-1.2646;.5554,1.1386,-1.1231;2.6626,2.1188,-1.3038;-1.4068,-2.3003,.7022;-2.0265,-1.7769,.154;-2.8245,-.4174,-.8741;-1.9742,.0306,-1.0481;-.9793,-1.6158,1.249;-3.1249,-.7282,-1.7369;1.8463,2.3549,-.8463;2.0155,2.1614,.1034;.6209,-2.1928,-1.2332;.3337,-2.6435,-2.0369;-.0846,-2.3707,-.5728;-.2584,.1788,1.6607;-1.0056,.6595,2.0396;-.312,.3405,.6896;2.0859,1.6826,1.833;1.253,1.166,1.894;1.9533,2.4473,2.4068; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1738,.4802,-1.0958;.2286,-.3977,-1.2646;.5554,1.1386,-1.1231;2.6626,2.1188,-1.3038;-1.4068,-2.3003,.7022;-2.0265,-1.7769,.154;-2.8245,-.4174,-.8741;-1.9742,.0306,-1.0481;-.9793,-1.6158,1.249;-3.1249,-.7282,-1.7369;1.8463,2.3549,-.8463;2.0155,2.1614,.1034;.6209,-2.1928,-1.2332;.3337,-2.6435,-2.0369;-.0846,-2.3707,-.5728;-.2584,.1788,1.6607;-1.0056,.6595,2.0396;-.312,.3405,.6896;2.0859,1.6826,1.833;1.253,1.1661,1.894;1.9533,2.4473,2.4068; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF98 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 379.2758262136 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) -0.0177900141 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980348 0.000000 0.982823 1.577038 0.000000 3.282269 3.501284 2.331019 0.000000 3.533370 3.187965 4.359876 6.333520 0.000000 3.176317 2.999987 4.098448 6.268114 0.979028 0.000000 2.807375 3.078013 3.729236 6.060161 2.835474 1.882014 0.000000 1.856331 2.254416 2.762660 5.091751 2.969593 2.171311 0.976740 0.000000 3.246545 3.043176 3.945740 5.807542 0.974819 1.523653 3.057522 2.996131 0.000000 3.252748 3.402617 4.172090 6.464362 3.372340 2.425244 0.965031 1.540894 3.782459 0.000000 2.767251 3.220131 1.795154 0.965069 5.886639 5.750757 5.431716 4.476579 5.304815 5.917088 0.000000 3.009542 3.407877 2.163855 1.549423 5.654911 5.643604 5.570600 4.667326 4.954638 6.177387 0.983843 0.000000 2.791978 1.837715 3.333817 4.771105 2.805216 3.017606 3.892518 3.422275 3.009088 4.053332 4.725787 4.763412 0.000000 3.301600 2.377180 3.897214 5.351748 3.263404 3.334842 4.035018 3.668021 3.684653 3.964792 5.356316 5.522348 0.965181 0.000000 2.899800 2.114058 3.609325 5.313838 1.838223 2.156803 3.378327 3.092300 2.165442 3.646388 5.112189 5.040542 0.982582 1.546884 0.000000 2.774239 3.021149 3.055034 4.591760 2.895497 3.036643 3.655928 3.209906 1.977380 4.536904 3.930698 3.395069 3.843511 4.689183 3.393947 0.000000 3.248759 3.682180 3.559331 5.173347 3.272580 3.245494 3.599626 3.296505 2.408876 4.547369 4.397294 3.889952 4.635920 5.414837 4.105413 0.965845 0.000000 1.796121 2.157761 2.162201 3.998008 2.858797 2.776606 3.054866 2.424514 2.141343 3.865519 3.327928 3.012725 3.314297 4.093202 2.999250 0.986003 1.550934 0.000000 3.889714 4.168088 3.372996 3.219100 5.416799 5.630180 5.987560 5.245408 4.540495 6.760833 2.772746 1.796066 5.154271 6.063147 5.189220 2.790479 3.262983 2.976361 0.000000 3.383049 3.670422 3.096854 3.622297 4.528886 4.737447 5.176465 4.512184 3.624624 5.994799 3.045461 2.185996 4.632589 5.550676 4.514727 1.820235 2.319276 2.140428 0.982006 0.000000 4.545481 4.954555 4.015785 3.791999 6.060977 6.225493 6.465101 5.762035 5.142865 7.282938 3.256090 2.321871 6.046035 6.948745 6.020229 3.254812 3.476506 3.538179 0.965144 1.547520 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:-.0071,-1.1116,.5054;.3714,-1.2405,-.3896;-.9587,-1.3511,.4504;-3.0398,-2.0287,-.3518;2.3958,1.2088,-.6464;2.5674,.721,.1849;2.3767,-.3061,1.7504;1.5218,-.6846,1.4677;1.5078,1.5806,-.4932;2.9839,-1.0555,1.7825;-2.7487,-1.4641,.3747;-2.9316,-.544,.0781;1.357,-1.059,-1.93;2.0408,-1.7357,-2.0079;1.8197,-.2653,-1.5815;-.3293,1.6307,.2366;-.2398,2.0758,1.0891;-.198,.6728,.4295;-3.0145,1.1902,-.3818;-2.0991,1.4638,-.1548;-3.5838,1.6795,.2249; 1.5485303 0.7403073 0.6908406 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= 2.48D-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 -535.357214759688 -535.357214760 1 5.335028813408e+02 -2.024165175521e+03 5.760384545310e+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. PT42.800S Mon Apr 24 20:00:18 2023 -19.12943 -19.12600 -19.12512 -19.12388 -19.12370 -19.11863 -19.11741 -1.02807 -1.01866 -1.01368 -1.01191 -1.00718 -1.00185 -0.99299 -0.54497 -0.54066 -0.53275 -0.53006 -0.52809 -0.52142 -0.51763 -0.42999 -0.42029 -0.40610 -0.40335 -0.40003 -0.39227 -0.37784 -0.32801 -0.32760 -0.32389 -0.32332 -0.32249 -0.31993 -0.31593 0.00730 0.03893 0.05285 0.06238 0.07887 0.08746 0.10745 0.11553 0.12186 0.12907 0.14268 0.14472 0.15123 0.15749 0.16135 0.17062 0.17983 0.18784 0.19588 0.20178 0.20710 0.21149 0.22389 0.22947 0.23724 0.24095 0.24849 0.25615 0.26232 0.26542 0.27287 0.27669 0.27959 0.29641 0.32005 0.33513 0.37015 0.40098 0.42226 0.43153 0.45628 0.48110 0.49411 0.50548 0.51261 0.53115 0.54335 0.54870 0.56108 0.56853 0.58646 0.60368 0.61709 0.62938 0.64686 0.68906 0.92753 0.94285 0.95989 0.96270 0.96974 0.97749 0.99549 1.00124 1.01281 1.01865 1.03502 1.04257 1.05397 1.06859 1.07441 1.08240 1.09535 1.09901 1.13517 1.14106 1.15393 1.20876 1.23303 1.24556 1.24761 1.26673 1.27865 1.29756 1.30590 1.32034 1.33243 1.34360 1.37448 1.38909 1.39238 1.39799 1.42214 1.42968 1.46750 1.47943 1.50097 1.54374 1.57397 1.59875 1.60969 1.61255 1.63583 1.64747 1.67278 1.70616 1.72941 1.73312 1.76420 1.78611 1.81174 1.84197 2.01705 2.02448 2.03328 2.03538 2.04940 2.18008 2.23777 2.26500 2.27695 2.31596 2.33841 2.37083 2.42314 2.45944 2.54397 2.57145 2.58643 2.59776 2.61263 2.68080 2.69552 2.70306 2.71859 2.73068 2.75990 2.76488 2.82880 2.85239 3.07296 3.07498 3.08282 3.08930 3.10238 3.11259 3.11681 3.13191 3.14056 3.14297 3.15161 3.16394 3.19775 3.20844 3.28613 3.29837 3.30490 3.32453 3.33297 3.35614 3.38211 3.68500 3.68913 3.71101 3.71770 3.72380 3.76354 3.77639 3.89299 3.89718 3.91215 3.91943 3.92130 3.94493 3.97110 4.98969 4.99294 5.00013 5.02266 5.04487 5.06769 5.13628 5.31743 5.36261 5.38436 5.40927 5.42992 5.43561 5.49695 5.63779 5.65302 5.65949 5.67128 5.69206 5.72357 5.73333 49.86011 49.87439 49.88446 49.89222 49.90731 49.92553 49.97361 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 -0.875708 0.402335 0.471002 0.315560 -0.728187 0.374071 -0.692830 0.385787 0.354461 0.314047 -0.726556 0.408433 -0.728811 0.322325 0.396301 -0.741290 0.320300 0.422396 -0.723944 0.413424 0.316884 -0.00000 -0.9474 -1.8451 2.0799 2.9373 -43.7889 -40.8453 -56.2701 -15.0039 -0.3553 10.8021 3.1792 6.1228 -9.3020 -15.0039 -0.3553 10.8021 -14.1111 -7.3591 6.3479 -9.1554 -33.5413 6.4041 -1.3919 -1.7838 4.6068 -18.1805 -1170.2775 -422.6176 -429.5042 -170.7727 14.7166 -43.7763 58.6167 -16.7819 4.8331 -230.6077 -293.5551 -120.9177 74.5955 7.5470 -34.3420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3572148 RMSD=8.198e-10 Dipole=-0.197421,0.9255041,-0.6632737 Quadrupole=-3.1862261,-5.2403416,8.4265677,2.0138931,0.7433394,12.9288101 PG=C01 [X(H14O7)] 0 -0.1737538281 0.4801975891 -1.0957817832 0 0.2285694965 -0.3977008301 -1.2646366164 0 0.5554389725 1.1385843923 -1.1231033437 0 2.6625918924 2.1188432891 -1.3037959566 0 -1.4068273726 -2.3003371523 0.7022328053 0 -2.0264672506 -1.7768958236 0.1540073029 0 -2.8245021289 -0.4174322147 -0.874085485 0 -1.9741739167 0.0305594682 -1.0480582757 0 -0.9792622882 -1.6158363784 1.2489684047 0 -3.1248632645 -0.7282157673 -1.736919078 0 1.8463337685 2.3549420637 -0.8462620245 0 2.0155210354 2.1613826616 0.1034000268 0 0.6209152676 -2.1927704284 -1.2332065127 0 0.3336506472 -2.6434895936 -2.036889128 0 -0.0845694646 -2.3706607385 -0.5728169551 0 -0.2583873171 0.1788265264 1.6607403509 0 -1.0056167792 0.6594587191 2.0395501974 0 -0.3119673283 0.3404663688 0.689553741 0 2.0859226526 1.6825875341 1.8330394226 0 1.2529744451 1.1660498459 1.8940464143 0 1.9532618419 2.4472750221 2.4067619656 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1738,.4802,-1.0958;.2286,-.3977,-1.2646;.5554,1.1386,-1.1231;2.6626,2.1188,-1.3038;-1.4068,-2.3003,.7022;-2.0265,-1.7769,.154;-2.8245,-.4174,-.8741;-1.9742,.0306,-1.0481;-.9793,-1.6158,1.249;-3.1249,-.7282,-1.7369;1.8463,2.3549,-.8463;2.0155,2.1614,.1034;.6209,-2.1928,-1.2332;.3337,-2.6435,-2.0369;-.0846,-2.3707,-.5728;-.2584,.1788,1.6607;-1.0056,.6595,2.0396;-.312,.3405,.6896;2.0859,1.6826,1.833;1.253,1.1661,1.894;1.9533,2.4473,2.4068; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF98 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 379.2758262136 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) -0.0177900141 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980348 0.000000 0.982823 1.577038 0.000000 3.282269 3.501284 2.331019 0.000000 3.533370 3.187965 4.359876 6.333520 0.000000 3.176317 2.999987 4.098448 6.268114 0.979028 0.000000 2.807375 3.078013 3.729236 6.060161 2.835474 1.882014 0.000000 1.856331 2.254416 2.762660 5.091751 2.969593 2.171311 0.976740 0.000000 3.246545 3.043176 3.945740 5.807542 0.974819 1.523653 3.057522 2.996131 0.000000 3.252748 3.402617 4.172090 6.464362 3.372340 2.425244 0.965031 1.540894 3.782459 0.000000 2.767251 3.220131 1.795154 0.965069 5.886639 5.750757 5.431716 4.476579 5.304815 5.917088 0.000000 3.009542 3.407877 2.163855 1.549423 5.654911 5.643604 5.570600 4.667326 4.954638 6.177387 0.983843 0.000000 2.791978 1.837715 3.333817 4.771105 2.805216 3.017606 3.892518 3.422275 3.009088 4.053332 4.725787 4.763412 0.000000 3.301600 2.377180 3.897214 5.351748 3.263404 3.334842 4.035018 3.668021 3.684653 3.964792 5.356316 5.522348 0.965181 0.000000 2.899800 2.114058 3.609325 5.313838 1.838223 2.156803 3.378327 3.092300 2.165442 3.646388 5.112189 5.040542 0.982582 1.546884 0.000000 2.774239 3.021149 3.055034 4.591760 2.895497 3.036643 3.655928 3.209906 1.977380 4.536904 3.930698 3.395069 3.843511 4.689183 3.393947 0.000000 3.248759 3.682180 3.559331 5.173347 3.272580 3.245494 3.599626 3.296505 2.408876 4.547369 4.397294 3.889952 4.635920 5.414837 4.105413 0.965845 0.000000 1.796121 2.157761 2.162201 3.998008 2.858797 2.776606 3.054866 2.424514 2.141343 3.865519 3.327928 3.012725 3.314297 4.093202 2.999250 0.986003 1.550934 0.000000 3.889714 4.168088 3.372996 3.219100 5.416799 5.630180 5.987560 5.245408 4.540495 6.760833 2.772746 1.796066 5.154271 6.063147 5.189220 2.790479 3.262983 2.976361 0.000000 3.383049 3.670422 3.096854 3.622297 4.528886 4.737447 5.176465 4.512184 3.624624 5.994799 3.045461 2.185996 4.632589 5.550676 4.514727 1.820235 2.319276 2.140428 0.982006 0.000000 4.545481 4.954555 4.015785 3.791999 6.060977 6.225493 6.465101 5.762035 5.142865 7.282938 3.256090 2.321871 6.046035 6.948745 6.020229 3.254812 3.476506 3.538179 0.965144 1.547520 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:-.0071,-1.1116,.5054;.3714,-1.2405,-.3896;-.9587,-1.3511,.4504;-3.0398,-2.0287,-.3518;2.3958,1.2088,-.6464;2.5674,.721,.1849;2.3767,-.3061,1.7504;1.5218,-.6846,1.4677;1.5078,1.5806,-.4932;2.9839,-1.0555,1.7825;-2.7487,-1.4641,.3747;-2.9316,-.544,.0781;1.357,-1.059,-1.93;2.0408,-1.7357,-2.0079;1.8197,-.2653,-1.5815;-.3293,1.6307,.2366;-.2398,2.0758,1.0891;-.198,.6728,.4295;-3.0145,1.1902,-.3818;-2.0991,1.4638,-.1548;-3.5838,1.6795,.2249; 1.5485303 0.7403073 0.6908406 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= 2.48D-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 -535.357214759688 -535.357214760 1 5.335028813408e+02 -2.024165175521e+03 5.760384545310e+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 7.9041 156.86 0.0546 0.000 34 36 -0.16992 35 36 0.66099 35 37 -0.10251 -535.066745585 2 Singlet-A 7.9665 155.63 0.0173 0.000 32 36 -0.10803 33 36 -0.14534 34 36 0.63010 35 36 0.17407 35 37 -0.10127 3 Singlet-A 8.0324 154.35 0.1679 0.000 29 36 0.14054 31 36 0.20467 33 36 0.61255 33 37 0.13097 34 36 0.13397 4 Singlet-A 8.0678 153.68 0.0344 0.000 29 36 0.16602 31 36 0.53652 32 36 -0.29413 33 36 -0.20599 34 36 -0.11338 5 Singlet-A 8.0865 153.32 0.0983 0.000 31 36 0.29270 32 36 0.58191 32 37 -0.13431 6 Singlet-A 8.1608 151.93 0.0515 0.000 29 36 0.56359 30 36 0.29205 30 37 -0.10698 31 36 -0.19188 33 37 -0.12117 7 Singlet-A 8.1829 151.52 0.1345 0.000 29 36 -0.27213 30 36 0.59697 8 Singlet-A 8.8889 139.48 0.0083 0.000 34 36 0.10052 35 36 0.11714 35 37 0.63405 9 Singlet-A 8.9482 138.56 0.0091 0.000 30 37 -0.10141 34 37 0.59491 34 38 0.17621 35 37 0.10978 10 Singlet-A 8.9983 137.79 0.0366 0.000 30 39 0.12483 31 37 0.11677 32 36 0.18207 32 37 0.54432 32 40 -0.11492 33 37 0.17082 35 38 -0.10628 35 39 -0.13657 11 Singlet-A 9.0026 137.72 0.0348 0.000 29 36 0.11438 29 37 -0.11418 31 37 -0.13022 32 37 -0.14452 33 36 -0.15210 33 37 0.55620 34 37 -0.11943 34 38 0.10702 12 Singlet-A 9.0504 136.99 0.0094 0.000 29 37 -0.15521 30 36 -0.12581 31 37 0.57646 32 37 -0.16234 35 37 -0.10852 13 Singlet-A 9.1348 135.73 0.0127 0.000 29 37 0.11760 30 36 0.10701 30 37 0.55604 31 36 -0.10038 31 38 0.13735 32 39 0.17138 33 38 -0.10629 34 37 0.18966 35 37 0.10376 14 Singlet-A 9.2159 134.53 0.0290 0.000 29 36 -0.11739 29 37 0.44348 29 38 -0.16400 31 37 0.12008 32 37 -0.10810 33 38 -0.20921 34 38 0.16214 35 38 -0.35491 15 Singlet-A 9.2370 134.23 0.0057 0.000 28 36 -0.11878 29 37 0.37837 30 37 -0.17651 31 37 0.12880 33 37 0.17398 34 38 -0.21051 35 38 0.42824 16 Singlet-A 9.2915 133.44 0.0021 0.000 31 37 0.17079 31 38 0.16556 33 37 -0.10260 33 38 0.17546 34 37 -0.13137 34 38 0.52218 35 38 0.21936 17 Singlet-A 9.3323 132.85 0.0004 0.000 29 37 0.16842 29 38 0.13352 32 37 -0.14487 33 37 0.10064 33 38 0.54087 34 38 -0.15290 35 38 -0.20659 18 Singlet-A 9.3793 132.19 0.0317 0.000 30 37 -0.18951 30 38 0.16776 31 38 0.56134 32 38 -0.12902 34 39 0.15522 35 38 -0.11461 19 Singlet-A 9.4115 131.74 0.0088 0.000 30 38 -0.17867 31 37 0.14135 32 37 0.14518 32 38 0.38662 32 39 0.13503 34 38 -0.14773 35 38 -0.12814 35 39 0.40727 20 Singlet-A 9.4552 131.13 0.0213 0.000 28 36 0.10885 30 37 0.13351 31 39 -0.11080 32 38 -0.37630 32 39 -0.11429 34 39 0.12337 35 39 0.48689 PT1587S Mon Apr 24 20:03:37 2023 -19.12943 -19.12600 -19.12512 -19.12388 -19.12370 -19.11863 -19.11741 -1.02807 -1.01866 -1.01368 -1.01191 -1.00718 -1.00185 -0.99299 -0.54497 -0.54066 -0.53275 -0.53006 -0.52809 -0.52142 -0.51763 -0.42999 -0.42029 -0.40610 -0.40335 -0.40003 -0.39227 -0.37784 -0.32801 -0.32760 -0.32389 -0.32332 -0.32249 -0.31993 -0.31593 0.00730 0.03893 0.05285 0.06238 0.07887 0.08746 0.10745 0.11553 0.12186 0.12907 0.14268 0.14472 0.15123 0.15749 0.16135 0.17062 0.17983 0.18784 0.19588 0.20178 0.20710 0.21149 0.22389 0.22947 0.23724 0.24095 0.24849 0.25615 0.26232 0.26542 0.27287 0.27669 0.27959 0.29641 0.32005 0.33513 0.37015 0.40098 0.42226 0.43153 0.45628 0.48110 0.49411 0.50548 0.51261 0.53115 0.54335 0.54870 0.56108 0.56853 0.58646 0.60368 0.61709 0.62938 0.64686 0.68906 0.92753 0.94285 0.95989 0.96270 0.96974 0.97749 0.99549 1.00124 1.01281 1.01865 1.03502 1.04257 1.05397 1.06859 1.07441 1.08240 1.09535 1.09901 1.13517 1.14106 1.15393 1.20876 1.23303 1.24556 1.24761 1.26673 1.27865 1.29756 1.30590 1.32034 1.33243 1.34360 1.37448 1.38909 1.39238 1.39799 1.42214 1.42968 1.46750 1.47943 1.50097 1.54374 1.57397 1.59875 1.60969 1.61255 1.63583 1.64747 1.67278 1.70616 1.72941 1.73312 1.76420 1.78611 1.81174 1.84197 2.01705 2.02448 2.03328 2.03538 2.04940 2.18008 2.23777 2.26500 2.27695 2.31596 2.33841 2.37083 2.42314 2.45944 2.54397 2.57145 2.58643 2.59776 2.61263 2.68080 2.69552 2.70306 2.71859 2.73068 2.75990 2.76488 2.82880 2.85239 3.07296 3.07498 3.08282 3.08930 3.10238 3.11259 3.11681 3.13191 3.14056 3.14297 3.15161 3.16394 3.19775 3.20844 3.28613 3.29837 3.30490 3.32453 3.33297 3.35614 3.38211 3.68500 3.68913 3.71101 3.71770 3.72380 3.76354 3.77639 3.89299 3.89718 3.91215 3.91943 3.92130 3.94493 3.97110 4.98969 4.99294 5.00013 5.02266 5.04487 5.06769 5.13628 5.31743 5.36261 5.38436 5.40927 5.42992 5.43561 5.49695 5.63779 5.65302 5.65949 5.67128 5.69206 5.72357 5.73333 49.86011 49.87439 49.88446 49.89222 49.90731 49.92553 49.97361 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 -0.875708 0.402335 0.471002 0.315560 -0.728187 0.374071 -0.692830 0.385787 0.354461 0.314047 -0.726556 0.408433 -0.728811 0.322325 0.396301 -0.741290 0.320300 0.422396 -0.723944 0.413424 0.316884 -0.00000 -0.9474 -1.8451 2.0799 2.9373 -43.7889 -40.8453 -56.2701 -15.0039 -0.3553 10.8021 3.1792 6.1228 -9.3020 -15.0039 -0.3553 10.8021 -14.1111 -7.3591 6.3479 -9.1554 -33.5413 6.4041 -1.3919 -1.7838 4.6068 -18.1805 -1170.2775 -422.6176 -429.5042 -170.7727 14.7166 -43.7763 58.6167 -16.7819 4.8331 -230.6077 -293.5551 -120.9177 74.5955 7.5470 -34.3420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3572148 RMSD=8.198e-10 PG=C01 [X(H14O7)] 0 -0.1737538281 0.4801975891 -1.0957817832 0 0.2285694965 -0.3977008301 -1.2646366164 0 0.5554389725 1.1385843923 -1.1231033437 0 2.6625918924 2.1188432891 -1.3037959566 0 -1.4068273726 -2.3003371523 0.7022328053 0 -2.0264672506 -1.7768958236 0.1540073029 0 -2.8245021289 -0.4174322147 -0.874085485 0 -1.9741739167 0.0305594682 -1.0480582757 0 -0.9792622882 -1.6158363784 1.2489684047 0 -3.1248632645 -0.7282157673 -1.736919078 0 1.8463337685 2.3549420637 -0.8462620245 0 2.0155210354 2.1613826616 0.1034000268 0 0.6209152676 -2.1927704284 -1.2332065127 0 0.3336506472 -2.6434895936 -2.036889128 0 -0.0845694646 -2.3706607385 -0.5728169551 0 -0.2583873171 0.1788265264 1.6607403509 0 -1.0056167792 0.6594587191 2.0395501974 0 -0.3119673283 0.3404663688 0.689553741 0 2.0859226526 1.6825875341 1.8330394226 0 1.2529744451 1.1660498459 1.8940464143 0 1.9532618419 2.4472750221 2.4067619656 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1738,.4802,-1.0958;.2286,-.3977,-1.2646;.5554,1.1386,-1.1231;2.6626,2.1188,-1.3038;-1.4068,-2.3003,.7022;-2.0265,-1.7769,.154;-2.8245,-.4174,-.8741;-1.9742,.0306,-1.0481;-.9793,-1.6158,1.249;-3.1249,-.7282,-1.7369;1.8463,2.3549,-.8463;2.0155,2.1614,.1034;.6209,-2.1928,-1.2332;.3337,-2.6435,-2.0369;-.0846,-2.3707,-.5728;-.2584,.1788,1.6607;-1.0056,.6595,2.0396;-.312,.3405,.6896;2.0859,1.6826,1.833;1.253,1.1661,1.894;1.9533,2.4473,2.4068; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF98 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 379.2758262136 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) -0.0177900141 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980348 0.000000 0.982823 1.577038 0.000000 3.282269 3.501284 2.331019 0.000000 3.533370 3.187965 4.359876 6.333520 0.000000 3.176317 2.999987 4.098448 6.268114 0.979028 0.000000 2.807375 3.078013 3.729236 6.060161 2.835474 1.882014 0.000000 1.856331 2.254416 2.762660 5.091751 2.969593 2.171311 0.976740 0.000000 3.246545 3.043176 3.945740 5.807542 0.974819 1.523653 3.057522 2.996131 0.000000 3.252748 3.402617 4.172090 6.464362 3.372340 2.425244 0.965031 1.540894 3.782459 0.000000 2.767251 3.220131 1.795154 0.965069 5.886639 5.750757 5.431716 4.476579 5.304815 5.917088 0.000000 3.009542 3.407877 2.163855 1.549423 5.654911 5.643604 5.570600 4.667326 4.954638 6.177387 0.983843 0.000000 2.791978 1.837715 3.333817 4.771105 2.805216 3.017606 3.892518 3.422275 3.009088 4.053332 4.725787 4.763412 0.000000 3.301600 2.377180 3.897214 5.351748 3.263404 3.334842 4.035018 3.668021 3.684653 3.964792 5.356316 5.522348 0.965181 0.000000 2.899800 2.114058 3.609325 5.313838 1.838223 2.156803 3.378327 3.092300 2.165442 3.646388 5.112189 5.040542 0.982582 1.546884 0.000000 2.774239 3.021149 3.055034 4.591760 2.895497 3.036643 3.655928 3.209906 1.977380 4.536904 3.930698 3.395069 3.843511 4.689183 3.393947 0.000000 3.248759 3.682180 3.559331 5.173347 3.272580 3.245494 3.599626 3.296505 2.408876 4.547369 4.397294 3.889952 4.635920 5.414837 4.105413 0.965845 0.000000 1.796121 2.157761 2.162201 3.998008 2.858797 2.776606 3.054866 2.424514 2.141343 3.865519 3.327928 3.012725 3.314297 4.093202 2.999250 0.986003 1.550934 0.000000 3.889714 4.168088 3.372996 3.219100 5.416799 5.630180 5.987560 5.245408 4.540495 6.760833 2.772746 1.796066 5.154271 6.063147 5.189220 2.790479 3.262983 2.976361 0.000000 3.383049 3.670422 3.096854 3.622297 4.528886 4.737447 5.176465 4.512184 3.624624 5.994799 3.045461 2.185996 4.632589 5.550676 4.514727 1.820235 2.319276 2.140428 0.982006 0.000000 4.545481 4.954555 4.015785 3.791999 6.060977 6.225493 6.465101 5.762035 5.142865 7.282938 3.256090 2.321871 6.046035 6.948745 6.020229 3.254812 3.476506 3.538179 0.965144 1.547520 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:-.0071,-1.1116,.5054;.3714,-1.2405,-.3896;-.9587,-1.3511,.4504;-3.0398,-2.0287,-.3518;2.3958,1.2088,-.6464;2.5674,.721,.1849;2.3767,-.3061,1.7504;1.5218,-.6846,1.4677;1.5078,1.5806,-.4932;2.9839,-1.0555,1.7825;-2.7487,-1.4641,.3747;-2.9316,-.544,.0781;1.357,-1.059,-1.93;2.0408,-1.7357,-2.0079;1.8197,-.2653,-1.5815;-.3293,1.6307,.2366;-.2398,2.0758,1.0891;-.198,.6728,.4295;-3.0145,1.1902,-.3818;-2.0991,1.4638,-.1548;-3.5838,1.6795,.2249; 1.5485303 0.7403073 0.6908406 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= 1.66D-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 -535.362606727128 -535.376890274471 -0.014283547342 -535.376960386270 -0.000070111799 -535.376974286306 -0.000013900037 -535.376981804892 -0.000007518586 -535.376981855440 -0.000000050547 -535.376981866843 -0.000000011403 -535.376981867110 -0.000000000267 -535.376981867 8 5.334521373995e+02 -2.024310524068e+03 5.762147799123e+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. PT474.400S Mon Apr 24 20:04:37 2023 -19.12901 -19.12580 -19.12490 -19.12355 -19.12346 -19.11828 -19.11726 -1.02688 -1.01749 -1.01249 -1.01070 -1.00601 -1.00062 -0.99177 -0.54376 -0.53942 -0.53150 -0.52875 -0.52689 -0.52016 -0.51637 -0.43002 -0.42048 -0.40628 -0.40350 -0.40024 -0.39256 -0.37812 -0.32812 -0.32782 -0.32407 -0.32353 -0.32266 -0.32014 -0.31614 0.00654 0.03752 0.05137 0.06110 0.07729 0.08611 0.10593 0.11410 0.12091 0.12793 0.14153 0.14370 0.14980 0.15576 0.16014 0.16955 0.17872 0.18626 0.19361 0.19839 0.20447 0.20891 0.21932 0.22525 0.23422 0.23541 0.24403 0.25413 0.25830 0.26292 0.26917 0.27139 0.27673 0.28966 0.30947 0.31981 0.35509 0.37766 0.40318 0.41888 0.43573 0.45298 0.46814 0.48507 0.49303 0.50818 0.51118 0.51858 0.52491 0.54021 0.54500 0.54772 0.56215 0.56723 0.58015 0.58997 0.60972 0.63717 0.64435 0.65450 0.67403 0.69405 0.69899 0.72085 0.72887 0.73200 0.74754 0.76079 0.76528 0.78971 0.79776 0.80943 0.81366 0.82285 0.83130 0.84270 0.84792 0.85564 0.86810 0.88842 0.89713 0.91404 0.92467 0.93218 0.94105 0.94602 0.96509 0.97327 0.98001 0.99293 0.99689 1.00639 1.01596 1.02247 1.03319 1.03791 1.04438 1.05584 1.06969 1.07822 1.08675 1.09300 1.10685 1.12396 1.12731 1.13725 1.14190 1.16530 1.17781 1.19577 1.20119 1.21707 1.23484 1.24001 1.26038 1.27133 1.27355 1.29315 1.31554 1.32474 1.32714 1.34696 1.36653 1.38331 1.40746 1.42080 1.43180 1.44798 1.46409 1.47885 1.51352 1.53090 1.53834 1.54241 1.56726 1.57312 1.58912 1.59187 1.61362 1.63391 1.65750 1.68227 1.71658 1.73926 1.75977 1.78963 1.85046 1.86352 1.89332 1.91534 1.99522 2.00798 2.07823 2.11974 2.14783 2.17851 2.20113 2.22203 2.28953 2.32879 2.36803 2.67975 2.70549 2.71515 2.73188 2.74366 2.75712 2.76949 2.78338 2.79268 2.81878 2.84709 2.84784 2.96562 3.00463 3.06362 3.11156 3.11861 3.13881 3.14775 3.16843 3.18733 3.21110 3.23432 3.26612 3.27424 3.28191 3.29734 3.30047 3.32492 3.32879 3.34065 3.36404 3.36896 3.39178 3.42978 3.44320 3.46020 3.46696 3.47594 3.48656 3.51445 3.51498 3.53626 3.55159 3.55661 3.56982 3.59323 3.65645 3.69101 3.75976 3.77234 3.81207 3.82434 3.86306 3.91750 3.95110 4.01055 4.02007 4.04425 4.05355 4.08316 4.10373 4.12545 4.14050 4.16599 4.19018 4.19801 4.21288 4.23395 4.27097 4.30320 4.31982 4.33123 4.34342 4.36811 4.39032 4.45437 4.63208 4.64389 4.64952 4.65053 4.66892 4.74961 4.75572 4.83956 4.85260 4.86510 4.88621 4.90381 4.92736 4.94917 5.00959 5.01972 5.02966 5.03000 5.03554 5.04918 5.08967 5.13857 5.14681 5.15326 5.17109 5.19344 5.21197 5.23168 5.24244 5.26147 5.27438 5.28809 5.29786 5.30532 5.31617 5.33151 5.33498 5.34483 5.35608 5.37948 5.39268 5.39489 5.40676 5.41633 5.43680 5.44332 5.45030 5.48857 5.54794 5.57894 5.58632 5.59389 5.59951 5.60060 5.61376 5.63031 5.65325 5.66832 5.68286 5.72404 5.73364 5.74019 5.74624 5.77599 5.79747 5.81495 5.84887 5.86477 5.90697 5.98427 6.91911 6.94231 6.95355 6.96919 6.97519 6.99054 7.00119 7.01134 7.02685 7.04950 7.05521 7.07279 7.09407 7.15144 14.35259 14.35521 14.36006 14.36570 14.36989 14.37296 14.38045 14.38084 14.38817 14.39254 14.39538 14.40108 14.42145 14.43357 14.44991 14.46044 14.46515 14.47106 14.47942 14.48598 14.54908 14.67143 14.67365 14.67397 14.68018 14.70161 14.73827 14.75230 15.06116 15.06455 15.06840 15.07032 15.07478 15.09588 15.11258 49.99627 49.99967 50.00865 50.01288 50.02186 50.05883 50.09486 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 -0.894230 0.430288 0.480448 0.289457 -0.759991 0.398657 -0.705502 0.414639 0.357237 0.283178 -0.772179 0.484876 -0.776016 0.292138 0.465445 -0.807216 0.285792 0.533075 -0.766328 0.476838 0.289396 -0.00000 -0.9384 -1.7326 1.9820 2.7947 -43.3309 -40.5839 -55.3893 -14.3080 -0.2519 10.4032 3.1038 5.8508 -8.9546 -14.3080 -0.2519 10.4032 -13.2071 -7.1499 6.0591 -8.9754 -32.1330 6.3272 -1.4140 -1.6572 4.2856 -17.4433 -1161.1903 -421.4172 -424.2307 -165.2937 15.6735 -41.0294 56.9837 -15.2938 5.4645 -229.2411 -289.3287 -119.6338 71.0982 6.2001 -32.3256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3769819 RMSD=9.518e-09 Dipole=-0.1804196,0.8905047,-0.6192219 Quadrupole=-2.9630582,-5.0784036,8.0414618,1.9758485,0.6728821,12.382593 PG=C01[X(H14O7)] 0 -0.1737538281 0.4801975891 -1.0957817832 0 0.2285694965 -0.3977008301 -1.2646366164 0 0.5554389725 1.1385843923 -1.1231033437 0 2.6625918924 2.1188432891 -1.3037959566 0 -1.4068273726 -2.3003371523 0.7022328053 0 -2.0264672506 -1.7768958236 0.1540073029 0 -2.8245021289 -0.4174322147 -0.874085485 0 -1.9741739167 0.0305594682 -1.0480582757 0 -0.9792622882 -1.6158363784 1.2489684047 0 -3.1248632645 -0.7282157673 -1.736919078 0 1.8463337685 2.3549420637 -0.8462620245 0 2.0155210354 2.1613826616 0.1034000268 0 0.6209152676 -2.1927704284 -1.2332065127 0 0.3336506472 -2.6434895936 -2.036889128 0 -0.0845694646 -2.3706607385 -0.5728169551 0 -0.2583873171 0.1788265264 1.6607403509 0 -1.0056167792 0.6594587191 2.0395501974 0 -0.3119673283 0.3404663688 0.689553741 0 2.0859226526 1.6825875341 1.8330394226 0 1.2529744451 1.1660498459 1.8940464143 0 1.9532618419 2.4472750221 2.4067619656