Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF38 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:-.7618,1.8011,-.8059;-.2515,2.0454,.0075;-1.2316,2.5957,-1.0779;.3116,.9434,-1.9421;-.1786,-1.9475,-1.2914;-.9202,-1.5487,-.8033;-2.0249,-.4071,.2228;-2.9857,-.3755,.1874;.1797,-1.1989,-1.8107;-1.7132,.432,-.1756;.8642,.3451,-2.4844;1.7188,.3466,-2.0419;1.6644,-1.8281,.7206;1.0278,-1.9142,-.0255;1.6664,-2.6993,1.131;-.0115,-.2911,2.2759;.6411,-.8335,1.7819;-.8207,-.3764,1.7456;.593,2.2198,1.4616;1.522,2.2009,1.2111;.4165,1.3196,1.828; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071463/Gau-6676.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071463/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF38 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 4 5 5 5 6 7 7 9 11 13 13 13 16 16 16 19 19 2 3 4 10 19 11 6 9 14 7 8 10 11 12 14 15 17 17 18 21 20 21 0.9908 0.9623 1.7829 1.7823 1.6906 0.9785 0.9733 0.979 1.749 1.8912 0.962 0.9798 1.8184 0.9625 0.9845 0.9629 1.7784 0.9818 0.9713 1.7258 0.9624 0.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 6 6 9 5 6 6 8 4 4 9 14 14 15 17 17 18 2 2 20 1 1 1 1 1 1 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 10 4 10 10 9 14 14 7 8 10 10 9 12 12 15 17 17 18 21 21 20 21 21 106.2506 109.3709 100.0229 120.7272 118.2727 100.2089 103.394 98.9098 96.7147 164.6924 125.6796 96.345 105.9398 95.8117 104.2214 99.5053 104.1968 97.4208 104.6505 103.3337 102.7175 98.4463 104.8463 97.8048 104.5469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 5 13 16 1 1 5 1 5 13 16 2 4 9 10 14 17 21 2 4 9 10 14 17 21 19 11 11 7 13 16 19 19 11 11 7 13 16 19 12 5 10 5 2 1 4 12 5 10 5 2 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.5866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.9988 172.7042 170.5339 175.4411 174.7907 173.253 188.653 181.5501 172.5841 169.6282 177.8421 174.5514 176.3532 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 4 4 2 2 3 3 10 10 3 3 4 4 10 10 9 14 6 6 14 14 6 6 9 9 5 5 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 13 13 13 13 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 19 19 19 6 6 11 11 11 11 13 13 13 13 7 7 16 16 16 16 19 19 19 19 6 8 6 8 6 8 9 12 9 12 9 12 20 21 20 21 20 21 7 7 4 12 4 12 15 17 15 17 8 10 18 21 18 21 2 20 2 20 -107.1051 122.4434 138.0205 7.5689 3.6266 -126.8249 96.0019 -3.8129 -138.2375 121.9477 -7.2372 -107.052 -110.7466 142.7664 23.7445 -82.7425 126.2797 19.7927 -44.4307 54.7178 10.8302 115.6559 -88.553 16.2727 97.4471 -9.1541 -158.1241 95.2747 154.4693 39.6338 9.2108 -91.5718 -96.9472 162.2702 80.0499 -26.311 -25.0115 -131.3724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 391.6731382427 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= 3.16D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 28 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00165 0.00194 0.00360 0.00497 0.00596 0.00738 0.01033 0.01059 0.01594 0.01760 0.01830 0.02114 0.02385 0.03110 0.03281 0.04157 0.04198 0.04361 0.04698 0.04902 0.05355 0.05576 0.05683 0.05835 0.06085 0.06250 0.06406 0.06684 0.06923 0.07021 0.07505 0.07916 0.08140 0.08523 0.08969 0.10033 0.10552 0.10828 0.11169 0.12456 0.16843 0.30803 0.47928 0.48275 0.49133 0.49441 0.50183 0.50930 0.52385 0.52656 0.54715 0.54963 0.55014 0.55180 0.56068 0.63744 -8.20011168e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 1.86771 1.82376 3.39250 3.41560 3.30209 1.85570 1.84688 1.85416 3.34024 3.53014 1.82311 1.85583 3.45489 1.82364 1.86473 1.82348 3.45418 1.85386 1.84752 3.34170 1.82400 1.86613 1.85699 1.87650 1.75559 2.09178 2.12612 1.71974 1.80392 1.75837 1.83909 2.89578 2.21451 1.74176 1.85947 1.69334 1.83403 1.92804 1.83643 1.65199 1.94286 1.81172 1.81966 1.70708 1.92049 1.72679 1.83724 3.10718 2.98907 2.97535 2.91547 3.01199 2.98933 3.05344 3.32695 3.12300 3.13165 2.90899 3.08382 3.07065 3.02834 -1.73388 2.20106 2.51032 0.16207 0.15699 -2.19126 1.50341 -0.45222 -2.62272 1.70484 -0.29370 -2.24932 -1.86857 2.52053 0.44414 -1.44995 2.19402 0.29993 -0.69346 1.20559 0.30081 2.18384 -1.50350 0.37954 1.73442 -0.22801 -2.69487 1.62588 2.71756 0.63385 0.20099 -1.54345 -1.67118 2.86756 1.57164 -0.39833 -0.27494 -2.24490 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00026 -0.00010 0.00016 0.00003 -0.00001 0.00001 0.00065 0.00016 0.00001 0.00001 0.00007 0.00000 -0.00004 0.00003 0.00020 -0.00001 -0.00006 0.00017 0.00003 0.00003 0.00004 0.00016 -0.00009 -0.00011 0.00015 -0.00013 -0.00002 0.00024 -0.00023 -0.00015 0.00060 0.00049 -0.00002 0.00037 0.00004 0.00013 -0.00014 -0.00032 -0.00007 0.00015 0.00002 0.00013 -0.00021 -0.00001 -0.00006 -0.00025 -0.00021 -0.00004 -0.00016 0.00017 0.00020 0.00014 0.00002 -0.00008 0.00058 0.00031 -0.00051 -0.00012 -0.00001 0.00036 -0.00063 0.00023 -0.00076 0.00049 -0.00049 -0.00065 -0.00090 -0.00047 -0.00072 -0.00050 -0.00075 0.00016 0.00030 0.00012 0.00025 -0.00004 0.00010 0.00215 0.00198 0.00024 0.00053 -0.00002 0.00027 -0.00058 -0.00029 -0.00057 -0.00028 -0.00146 -0.00228 0.00056 0.00035 0.00087 0.00067 0.00042 0.00063 0.00020 0.00041 -0.00003 -0.00001 0.00016 0.00014 -0.00002 -0.00002 0.00002 -0.00001 -0.00003 -0.00014 -0.00000 -0.00001 0.00007 0.00000 0.00002 -0.00000 -0.00004 0.00000 0.00006 0.00003 -0.00001 -0.00002 -0.00002 0.00015 -0.00001 -0.00001 -0.00006 -0.00002 0.00002 -0.00019 -0.00010 -0.00007 0.00011 0.00008 0.00003 0.00000 -0.00001 -0.00016 -0.00003 -0.00028 -0.00002 -0.00009 -0.00003 0.00000 0.00001 -0.00006 0.00003 0.00001 -0.00009 0.00012 -0.00004 0.00026 0.00008 -0.00009 -0.00018 0.00030 -0.00008 -0.00027 0.00019 0.00009 -0.00024 -0.00010 -0.00038 0.00002 -0.00026 0.00004 -0.00024 0.00002 0.00024 0.00009 0.00030 0.00003 0.00025 0.00013 0.00010 0.00017 0.00014 0.00020 0.00017 0.00035 0.00019 -0.00028 -0.00032 -0.00008 -0.00011 -0.00005 0.00002 -0.00008 -0.00001 0.00005 -0.00013 -0.00025 -0.00024 -0.00010 -0.00010 -0.00008 -0.00006 0.00003 0.00005 0.00000 0.00001 -0.00009 0.00004 0.00014 0.00001 0.00000 0.00000 0.00063 0.00002 0.00001 0.00001 0.00014 0.00000 -0.00001 0.00002 0.00017 -0.00000 -0.00000 0.00020 0.00002 0.00000 0.00002 0.00031 -0.00011 -0.00012 0.00009 -0.00015 0.00000 0.00005 -0.00033 -0.00022 0.00071 0.00057 0.00000 0.00037 0.00003 -0.00003 -0.00017 -0.00060 -0.00009 0.00006 -0.00000 0.00013 -0.00020 -0.00006 -0.00003 -0.00024 -0.00030 0.00008 -0.00021 0.00043 0.00028 0.00005 -0.00016 0.00021 0.00050 0.00004 -0.00032 -0.00003 -0.00025 0.00026 -0.00101 0.00025 -0.00102 0.00054 -0.00074 -0.00063 -0.00066 -0.00039 -0.00041 -0.00047 -0.00050 0.00030 0.00040 0.00029 0.00040 0.00017 0.00027 0.00250 0.00216 -0.00004 0.00021 -0.00009 0.00016 -0.00063 -0.00027 -0.00064 -0.00029 -0.00142 -0.00241 0.00031 0.00011 0.00077 0.00057 0.00033 0.00057 0.00022 0.00046 1.86772 1.82377 3.39241 3.41563 3.30223 1.85571 1.84689 1.85416 3.34087 3.53016 1.82312 1.85584 3.45503 1.82365 1.86472 1.82350 3.45434 1.85386 1.84751 3.34190 1.82401 1.86613 1.85700 1.87680 1.75549 2.09166 2.12621 1.71960 1.80392 1.75841 1.83876 2.89556 2.21523 1.74233 1.85948 1.69371 1.83407 1.92800 1.83626 1.65139 1.94277 1.81179 1.81965 1.70721 1.92029 1.72672 1.83721 3.10694 2.98877 2.97543 2.91526 3.01243 2.98961 3.05348 3.32679 3.12321 3.13215 2.90903 3.08350 3.07062 3.02809 -1.73362 2.20005 2.51056 0.16104 0.15752 -2.19200 1.50278 -0.45287 -2.62311 1.70442 -0.29417 -2.24982 -1.86827 2.52093 0.44443 -1.44955 2.19418 0.30020 -0.69096 1.20775 0.30077 2.18405 -1.50359 0.37969 1.73379 -0.22829 -2.69551 1.62559 2.71615 0.63144 0.20130 -1.54334 -1.67041 2.86813 1.57197 -0.39775 -0.27472 -2.24444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001050 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.797510e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 5 5 5 6 7 7 9 11 13 13 13 16 16 16 19 19 2 3 4 10 19 11 6 9 14 7 8 10 11 12 14 15 17 17 18 21 20 21 0.9884 0.9651 1.7952 1.8075 1.7474 0.982 0.9773 0.9812 1.7676 1.8681 0.9647 0.9821 1.8282 0.965 0.9868 0.9649 1.8279 0.981 0.9777 1.7683 0.9652 0.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 6 6 9 5 6 6 8 4 4 9 14 14 15 17 17 18 2 2 20 1 1 1 1 1 1 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 10 4 10 10 9 14 14 7 8 10 10 9 12 12 15 17 17 18 21 21 20 21 21 106.3974 107.5153 100.588 119.8499 121.8178 98.5341 103.3568 100.747 105.3722 165.9161 126.8823 99.7955 106.5399 97.021 105.0823 110.4683 105.2197 94.6521 111.3175 103.8042 104.2586 97.8085 110.0362 98.9375 105.266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 1 5 13 16 1 1 5 1 5 13 2 4 9 10 14 17 21 2 4 9 10 14 17 19 11 11 7 13 16 19 19 11 11 7 13 16 12 5 10 5 2 1 4 12 5 10 5 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.0284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.2612 170.475 167.0439 172.5746 171.2761 174.9491 190.6201 178.9346 179.4302 166.6726 176.6899 175.9352 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 4 4 2 2 3 3 10 10 3 3 4 4 10 10 9 14 6 6 14 14 6 6 9 9 5 5 14 14 15 15 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 13 13 13 13 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 19 19 19 6 6 11 11 11 11 13 13 13 13 7 7 16 16 16 16 19 19 19 6 8 6 8 6 8 9 12 9 12 9 12 20 21 20 21 20 21 7 7 4 12 4 12 15 17 15 17 8 10 18 21 18 21 2 20 2 -99.3442 126.1112 143.8305 9.2859 8.9946 -125.55 86.139 -25.9101 -150.271 97.6799 -16.8275 -128.8766 -107.0612 144.4156 25.4474 -83.0759 125.708 17.1848 -39.7323 69.0751 17.2351 125.1248 -86.1439 21.7458 99.3751 -13.0643 -154.4046 93.156 155.705 36.3169 11.5161 -88.433 -95.7517 164.2992 90.0483 -22.8224 -15.7527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0184395987 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:-.7618,1.8011,-.8059;-.2515,2.0454,.0075;-1.2316,2.5957,-1.0779;.3116,.9434,-1.9421;-.1786,-1.9475,-1.2914;-.9202,-1.5487,-.8033;-2.0249,-.4071,.2229;-2.9857,-.3755,.1874;.1797,-1.1989,-1.8107;-1.7132,.432,-.1756;.8642,.3451,-2.4844;1.7188,.3466,-2.0418;1.6644,-1.8281,.7206;1.0279,-1.9142,-.0255;1.6665,-2.6993,1.131;-.0115,-.2911,2.2759;.6411,-.8335,1.7819;-.8207,-.3764,1.7456;.593,2.2198,1.4616;1.522,2.2009,1.2111;.4165,1.3196,1.828; 0.000000 0.990842 0.000000 0.962306 1.562514 0.000000 1.782914 2.309208 2.420351 0.000000 3.824594 4.199479 4.668468 3.003504 0.000000 3.353548 3.744667 4.165144 3.004178 0.973273 0.000000 2.744025 3.034187 3.367183 3.459790 2.841585 1.891201 0.000000 3.266426 3.656372 3.675000 4.140806 3.540880 2.573741 0.961951 0.000000 3.300918 3.743984 4.114319 2.150405 0.978998 1.532037 3.102051 3.832794 0.000000 1.782346 2.184777 2.393246 2.735321 3.043362 2.224002 0.979786 1.550163 2.986091 0.000000 2.753392 3.216430 3.381624 0.978479 2.786909 3.097917 4.030147 4.741247 1.818375 3.461405 0.000000 3.129973 3.311781 3.833057 1.531828 3.070217 3.477207 4.439883 5.255804 2.193371 3.907577 0.962473 0.000000 4.624718 4.379910 5.584930 4.074546 2.731093 3.013403 3.984738 4.900799 3.001276 4.161674 3.954249 3.516226 0.000000 4.197066 4.161312 5.152829 3.514625 1.748995 2.129209 3.413578 4.303674 2.101864 3.611186 3.343342 3.107165 0.984527 0.000000 5.468177 5.239525 6.427591 4.954663 3.136400 3.428696 4.439025 5.285148 3.621419 4.788936 4.794089 4.398506 0.962921 1.536724 0.000000 3.799683 3.265362 4.590213 4.406800 3.936564 3.447981 2.877903 3.635228 4.190524 3.070557 4.881823 4.695032 2.754929 3.001812 3.150439 0.000000 3.950412 3.497602 4.841947 4.139362 3.370166 3.103663 3.117741 3.988249 3.640494 3.313001 4.431783 4.144293 1.778421 2.141111 2.226262 0.981826 0.000000 3.354817 3.034833 4.119950 4.077137 3.479005 2.807276 1.941550 2.667375 3.784741 2.267313 4.610042 4.616993 3.055133 2.986430 3.458243 0.971305 1.532084 0.000000 2.674421 1.690575 3.149539 3.646063 5.053736 4.649868 3.910048 4.600657 4.750386 3.345899 4.377136 4.129234 4.252355 4.414802 5.045634 2.707947 3.070348 2.969757 0.000000 3.073105 2.148970 3.602436 3.604022 5.134504 4.907325 4.512093 5.291991 4.742498 3.939338 4.187289 3.749464 4.061265 4.325202 4.902924 3.113776 3.210773 3.523746 0.962417 0.000000 2.925332 2.070541 3.576117 3.790282 4.556155 4.115584 3.393919 4.140052 4.431598 3.055778 4.443775 4.197430 3.562579 3.777166 4.266113 1.725795 2.165268 2.101007 0.987716 1.542515 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1717,-1.7533,.2392;-1.7308,-1.0923,-.2428;-1.7574,-2.479,.477;.3207,-2.0539,-.6887;2.2839,-.1426,.5418;1.573,-.0856,1.2041;-.1001,-.0276,2.0839;-.2601,-.2675,3.0016;2.0014,-.8847,-.0308;-.5301,-.7237,1.5448;1.1958,-2.0935,-1.1247;1.0922,-1.5505,-1.9126;1.3947,1.8556,-1.0938;1.7665,1.1453,-.5224;1.8947,2.6414,-.8492;-.9815,2.0413,.2879;-.1628,2.0341,-.2541;-.7541,1.4764,1.0447;-2.524,.2087,-.9751;-2.2255,.1961,-1.89;-2.0047,.9361,-.5548; 1.1844702 1.0917585 0.8702755 -19.12892 -19.12698 -19.12367 -19.12290 -19.12135 -19.11501 -19.11442 -1.03062 -1.01873 -1.01703 -1.01421 -1.00499 -1.00020 -0.99221 -0.54781 -0.53476 -0.53223 -0.53029 -0.52789 -0.52241 -0.52051 -0.43577 -0.42051 -0.41190 -0.40490 -0.39730 -0.39353 -0.37592 -0.33115 -0.32654 -0.32472 -0.32203 -0.32033 -0.31587 -0.31486 0.00620 0.04946 0.05144 0.05680 0.08158 0.09886 0.10436 0.11249 0.11344 0.13173 0.14368 0.15480 0.16011 0.16290 0.16379 0.16796 0.17436 0.18456 0.20182 0.20876 0.21209 0.22520 0.23313 0.23336 0.23924 0.24702 0.25831 0.27033 0.27300 0.27783 0.27973 0.28316 0.29030 0.29815 0.30292 0.36094 0.37415 0.40533 0.43032 0.45286 0.46393 0.48345 0.50068 0.52089 0.52949 0.53624 0.55488 0.56576 0.56763 0.59797 0.60649 0.61161 0.62689 0.64426 0.66247 0.67335 0.92383 0.94905 0.95580 0.96101 0.97590 0.98558 0.99699 1.00063 1.00710 1.02391 1.03408 1.04070 1.05352 1.07385 1.07940 1.08521 1.09029 1.10845 1.11843 1.14055 1.14420 1.21884 1.22991 1.24210 1.26118 1.27646 1.28431 1.30116 1.31632 1.34455 1.36079 1.37693 1.39117 1.40562 1.40842 1.42737 1.44909 1.46767 1.47319 1.50084 1.52612 1.55923 1.57980 1.58302 1.60522 1.61979 1.65096 1.67350 1.68797 1.69259 1.73038 1.74198 1.75838 1.79249 1.81877 1.84995 2.01459 2.03277 2.04404 2.04467 2.06528 2.19554 2.27772 2.30802 2.31391 2.32588 2.35032 2.37315 2.44107 2.47416 2.51421 2.58832 2.62250 2.62963 2.64934 2.69360 2.70078 2.71914 2.75903 2.76217 2.78745 2.79372 2.80822 2.84407 3.06959 3.07566 3.08283 3.09472 3.10059 3.10928 3.12885 3.13895 3.14924 3.15633 3.15951 3.17541 3.18371 3.20570 3.29290 3.30906 3.32135 3.33889 3.34832 3.37542 3.37881 3.67814 3.69834 3.70523 3.71574 3.73346 3.75134 3.76599 3.89520 3.90372 3.92432 3.92868 3.93625 3.95023 3.95604 5.00305 5.00612 5.02209 5.02461 5.03318 5.04472 5.06525 5.36536 5.39134 5.40632 5.42097 5.44659 5.48608 5.52162 5.64961 5.66538 5.67171 5.68605 5.69562 5.71629 5.74633 49.88450 49.90371 49.90909 49.91642 49.93162 49.93969 49.97509 1-A. -2.5575 -2.3632 1.0259 3.6301 -62.3288 -50.8932 -35.8173 16.7060 -1.7369 -4.0136 -12.6490 -1.2135 13.8624 16.7060 -1.7369 -4.0136 -3.1712 0.8979 19.8361 -2.5110 -1.7160 -2.3340 -16.9804 -12.8192 9.5679 3.3096 -935.1253 -676.1548 -249.7724 80.1407 -47.6437 157.7399 -63.9476 7.8319 -0.4347 -209.8358 -186.3733 -188.8186 -12.2426 4.5930 0.0269 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:-.8294,1.8895,-.8396;-.2755,2.101,-.0489;-1.2585,2.7138,-1.1;.213,1.0159,-2.0114;-.0487,-1.8865,-1.1918;-.8142,-1.4952,-.7271;-2.0008,-.3837,.1928;-2.9638,-.4407,.1954;.2899,-1.1438,-1.7363;-1.7729,.4793,-.2167;.7286,.4124,-2.5896;1.6528,.6376,-2.4269;1.6768,-2.0295,.9422;1.0986,-2.0501,.1428;1.668,-2.9317,1.2845;-.1018,-.3257,2.274;.5636,-.9435,1.9025;-.8566,-.3971,1.6569;.6652,2.1735,1.422;1.6074,2.1595,1.2129;.4643,1.2743,1.7771; 0.000000 0.988352 0.000000 0.965093 1.564220 0.000000 1.795236 2.295150 2.424661 0.000000 3.871934 4.154270 4.757625 3.027242 0.000000 3.386617 3.699048 4.248773 3.001714 0.977328 0.000000 2.757834 3.034609 3.437551 3.423230 2.826044 1.868070 0.000000 3.325219 3.707740 3.812728 4.133267 3.537350 2.565873 0.964747 0.000000 3.355195 3.700710 4.205121 2.178464 0.981178 1.536533 3.089697 3.848641 0.000000 1.807455 2.213644 2.457158 2.729984 3.085625 2.253523 0.982063 1.560329 3.032908 0.000000 2.769754 3.211662 3.385849 0.981995 2.800578 3.080336 3.978142 4.703006 1.828249 3.448614 0.000000 3.201227 3.393324 3.814069 1.545564 3.285027 3.677532 4.610274 5.417768 2.346848 4.079877 0.965029 0.000000 4.981425 4.674896 5.940174 4.487894 2.748053 3.045911 4.098192 4.961654 3.143612 4.420159 4.397256 4.297026 0.000000 4.494753 4.376793 5.458507 3.850391 1.767577 2.173422 3.519330 4.369948 2.237527 3.843532 3.696933 3.759537 0.986773 0.000000 5.830307 5.557200 6.791280 5.344478 3.189287 3.503103 4.598269 5.370788 3.771061 5.072299 5.203293 5.149163 0.964944 1.550733 0.000000 3.889864 3.363701 4.686159 4.501549 3.801478 3.298851 2.817976 3.539159 4.111576 3.105500 4.988918 5.109272 2.800076 2.992761 3.301917 0.000000 4.181569 3.712239 5.070576 4.391041 3.292295 3.019588 3.132470 3.950943 3.654567 3.460408 4.695234 4.736023 1.827871 2.146487 2.356827 0.981023 0.000000 3.385503 3.080195 4.176022 4.073947 3.314557 2.625095 1.858124 2.564810 3.658597 2.262232 4.604456 4.903541 3.097446 2.974525 3.596770 0.977664 1.541404 0.000000 2.725637 1.747393 3.217556 3.651408 4.881134 4.501890 3.893287 4.637766 4.595608 3.391114 4.381566 4.260036 4.349628 4.434310 5.204574 2.749578 3.155493 2.996542 0.000000 3.197465 2.267320 3.724281 3.694447 4.989605 4.794327 4.530767 5.356613 4.620124 4.036496 4.275982 3.945453 4.198387 4.373237 5.092077 3.197408 3.345748 3.578410 0.965217 0.000000 2.983141 2.136521 3.649340 3.805621 4.366696 3.946601 3.366779 4.146692 4.268584 3.100291 4.458770 4.414875 3.616952 3.758264 4.402437 1.768350 2.223516 2.133697 0.987513 1.552019 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:-2.2256,.1182,.2328;-1.9056,.8904,-.2948;-3.1617,.276,.4063;-1.7151,-1.3726,-.6273;1.0568,-1.9232,.4578;.7204,-1.2937,1.1255;-.1441,.0859,2.0416;-.3557,.1125,2.9825;.2729,-2.0953,-.1067;-1.001,.0937,1.5619;-1.3156,-2.1852,-1.0072;-1.1849,-1.9871,-1.9426;2.5928,-.1702,-.9981;2.0993,-.8634,-.4985;3.5128,-.2668,-.7237;1.2439,1.8725,.3615;1.7879,1.2303,-.1425;.8265,1.3284,1.0584;-1.0607,2.1879,-1.1047;-.8855,1.9462,-2.0226;-.1896,2.1138,-.6455; 1.1419422 1.0864444 0.8269368 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.00617870e+00 -9.29752784e-01 4.03626224e-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 0.000034486 -0.001721712 -0.000750777 -0.000082653 0.000606634 0.000204942 -0.001390436 0.002233344 -0.001026355 -0.002548201 0.001950259 0.001892116 0.000844741 -0.002549783 -0.000781386 -0.002987873 0.001194017 0.002076425 0.002194740 -0.002689206 0.001766302 -0.002885711 -0.000356527 0.000143257 0.000749490 0.001476148 -0.001823557 0.000848543 0.002499661 -0.001523680 -0.000145669 -0.001730390 -0.002690512 0.003448101 0.000040035 0.000478094 0.001724783 0.000991165 0.001174096 -0.001385560 -0.000235650 -0.001942769 0.001235356 -0.002258714 0.001460242 0.000323682 0.000918254 0.002774131 0.001210267 -0.001225731 -0.000430475 -0.003361100 -0.000471229 -0.002235481 -0.000961753 0.001766076 0.000681627 0.003410891 0.000906809 -0.000323088 -0.000276123 -0.001343458 0.000876848 0.003448101 0.001678713 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361145961108 -535.361146538539 -0.000000577431 -535.361146536359 0.000000002179 -535.361146546437 -0.000000010078 -535.361146546630 -0.000000000193 -535.361146546636 -0.000000000006 -535.361146547 6 5.335114808090e+02 -2.040361245720e+03 5.842142115151e+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) PT6008S Mon Apr 24 17:52:36 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 -0.775412 0.441149 0.340840 0.412440 -0.769250 0.375836 -0.746146 0.352765 0.390989 0.389847 -0.703188 0.303087 -0.763002 0.420292 0.321837 -0.755138 0.405875 0.361589 -0.732338 0.309696 0.418230 -0.00000 -19.13125 -19.13033 -19.12378 -19.12318 -19.12074 -19.11368 -19.11363 -1.02911 -1.01684 -1.01399 -1.01328 -1.00451 -0.99777 -0.99087 -0.54956 -0.53515 -0.53277 -0.53066 -0.52766 -0.52064 -0.51904 -0.43681 -0.41864 -0.41099 -0.40205 -0.39286 -0.39236 -0.37287 -0.33251 -0.32656 -0.32539 -0.32208 -0.31978 -0.31582 -0.31420 0.00636 0.04747 0.05241 0.05559 0.07905 0.09973 0.10571 0.11246 0.11414 0.12624 0.14304 0.15522 0.15778 0.16022 0.16393 0.16944 0.17273 0.18161 0.20528 0.20641 0.21675 0.21859 0.22618 0.23344 0.23423 0.23809 0.25635 0.27076 0.27346 0.27453 0.27665 0.28021 0.29047 0.29495 0.29787 0.34512 0.37304 0.38634 0.41220 0.45623 0.46651 0.46863 0.48668 0.51387 0.52688 0.53659 0.55345 0.56361 0.57381 0.59756 0.60357 0.61285 0.62948 0.64214 0.64758 0.66282 0.92633 0.95019 0.95182 0.97344 0.97706 0.99074 0.99491 1.00091 1.00561 1.02795 1.03273 1.04037 1.05198 1.06540 1.07645 1.07826 1.09218 1.10743 1.11684 1.11895 1.13685 1.23001 1.23631 1.24094 1.26186 1.26514 1.27482 1.30538 1.31371 1.33805 1.33945 1.36730 1.38415 1.38714 1.39788 1.41205 1.42195 1.46153 1.46637 1.48065 1.53454 1.55803 1.58217 1.59710 1.60607 1.61870 1.63157 1.65062 1.68771 1.70237 1.71973 1.76134 1.76977 1.79139 1.80916 1.84743 2.01648 2.03393 2.03786 2.04551 2.05521 2.18830 2.26348 2.29372 2.30638 2.31315 2.34304 2.35432 2.40602 2.44431 2.52135 2.56643 2.58003 2.59022 2.61322 2.68474 2.68972 2.69316 2.73632 2.74509 2.77831 2.79155 2.79287 2.82832 3.07114 3.07531 3.08066 3.08193 3.08721 3.11228 3.12519 3.12760 3.13822 3.15180 3.15866 3.16974 3.18232 3.20414 3.29027 3.30872 3.31428 3.33291 3.33358 3.36452 3.37388 3.68291 3.69246 3.70388 3.70838 3.72392 3.73705 3.75386 3.89013 3.90129 3.91257 3.91660 3.93100 3.93295 3.94689 5.00086 5.00396 5.00532 5.01716 5.02218 5.04037 5.05636 5.35179 5.38016 5.38827 5.41348 5.44414 5.47974 5.49821 5.63739 5.65357 5.66565 5.66890 5.68801 5.70702 5.74885 49.87277 49.89103 49.90475 49.91775 49.92194 49.92815 49.96150 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 -0.760554 0.430716 0.344567 0.406252 -0.772302 0.368759 -0.740306 0.363963 0.402259 0.381941 -0.716254 0.309418 -0.764598 0.421323 0.323818 -0.768261 0.399304 0.376754 -0.732205 0.312425 0.412981 0.00000 -1.55941960e+00 1.57559979e-01 2.48157442e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9636 0.4005 0.6308 4.0335 -36.9792 -72.8939 -33.5148 -3.1950 -1.2229 1.1910 10.8167 -25.0980 14.2812 -3.1950 -1.2229 1.1910 -4.5412 -0.5390 15.6833 -0.0134 1.9276 9.2140 -24.2662 1.9075 -7.2932 -2.0529 -466.5059 -943.4102 -217.6567 -42.0751 -31.9726 -9.6820 12.5825 17.8008 3.9311 -316.1406 -200.9065 -169.3739 0.2729 -29.4301 3.7162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3611465 6.591E-9 1.619E-5 10.9787738,4.0881189,-15.0668927,-0.1677448,0.126184,-9.3743129 C01 [X(H14O7)] -0.6701 1.3369141 -0.5308705 0.000044389 0.000000961 -0.000007272 -0.000030474 0.000004138 0.000011696 -0.000017256 -0.000014298 -0.000001378 -0.000029588 0.000010094 -0.000008386 -0.000002065 -0.000001669 -0.000049511 0.000001050 -0.000008988 0.000051312 0.000012232 -0.000020674 -0.000024796 0.000000399 -0.000006397 0.000013014 0.000010982 -0.000007184 0.000006591 -0.000013868 -0.000006059 0.000009744 -0.000008222 0.000009051 -0.000002278 -0.000001125 -0.000004000 0.000000497 0.000027402 0.000008834 0.000013233 0.000001513 0.000013392 0.000020327 0.000013090 0.000002061 -0.000004771 0.000010832 0.000010204 0.000024897 0.000009066 0.000001102 -0.000018057 -0.000012556 -0.000006969 -0.000015192 -0.000016370 -0.000008629 -0.000014621 -0.000008932 0.000010502 -0.000005916 0.000009499 0.000014527 0.000000867 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:-.8294,1.8895,-.8396;-.2755,2.101,-.0489;-1.2585,2.7138,-1.1;.213,1.0159,-2.0114;-.0487,-1.8865,-1.1918;-.8142,-1.4952,-.7271;-2.0008,-.3837,.1928;-2.9638,-.4407,.1954;.2899,-1.1438,-1.7363;-1.7729,.4793,-.2167;.7286,.4124,-2.5896;1.6528,.6376,-2.4269;1.6768,-2.0295,.9422;1.0986,-2.0501,.1428;1.668,-2.9317,1.2845;-.1018,-.3257,2.274;.5636,-.9435,1.9025;-.8566,-.3971,1.6569;.6652,2.1735,1.422;1.6074,2.1595,1.2129;.4643,1.2743,1.7771; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF38 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:-.8294,1.8895,-.8396;-.2755,2.101,-.0489;-1.2585,2.7138,-1.1;.213,1.0159,-2.0114;-.0487,-1.8865,-1.1918;-.8142,-1.4952,-.7271;-2.0008,-.3837,.1928;-2.9638,-.4407,.1954;.2899,-1.1438,-1.7363;-1.7729,.4793,-.2167;.7286,.4124,-2.5896;1.6528,.6376,-2.4269;1.6768,-2.0295,.9422;1.0986,-2.0501,.1428;1.668,-2.9317,1.2845;-.1018,-.3257,2.274;.5636,-.9435,1.9025;-.8566,-.3971,1.6569;.6652,2.1735,1.422;1.6074,2.1595,1.2129;.4643,1.2743,1.7771; Optimization 7H2O-solo/ CONF38 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/CONF38/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 4 5 5 5 6 7 7 9 11 13 13 13 16 16 16 19 19 2 3 4 10 19 11 6 9 14 7 8 10 11 12 14 15 17 17 18 21 20 21 0.9884 0.9651 1.7952 1.8075 1.7474 0.982 0.9773 0.9812 1.7676 1.8681 0.9647 0.9821 1.8282 0.965 0.9868 0.9649 1.8279 0.981 0.9777 1.7683 0.9652 0.9875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 6 6 9 5 6 6 8 4 4 9 14 14 15 17 17 18 2 2 20 1 1 1 1 1 1 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 10 4 10 10 9 14 14 7 8 10 10 9 12 12 15 17 17 18 21 21 20 21 21 106.3974 107.5153 100.588 119.8499 121.8178 98.5341 103.3568 100.747 105.3722 165.9161 126.8823 99.7955 106.5399 97.021 105.0823 110.4683 105.2197 94.6521 111.3175 103.8042 104.2586 97.8085 110.0362 98.9375 105.266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 5 13 16 1 1 5 1 5 13 16 2 4 9 10 14 17 21 2 4 9 10 14 17 21 19 11 11 7 13 16 19 19 11 11 7 13 16 19 12 5 10 5 2 1 4 12 5 10 5 2 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.0284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.2612 170.475 167.0439 172.5746 171.2761 174.9491 190.6201 178.9346 179.4302 166.6726 176.6899 175.9352 173.5111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 4 4 2 2 3 3 10 10 3 3 4 4 10 10 9 14 6 6 14 14 6 6 9 9 5 5 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 13 13 13 13 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 19 19 19 6 6 11 11 11 11 13 13 13 13 7 7 16 16 16 16 19 19 19 19 6 8 6 8 6 8 9 12 9 12 9 12 20 21 20 21 20 21 7 7 4 12 4 12 15 17 15 17 8 10 18 21 18 21 2 20 2 20 -99.3442 126.1112 143.8305 9.2859 8.9946 -125.55 86.139 -25.9101 -150.271 97.6799 -16.8275 -128.8766 -107.0612 144.4156 25.4474 -83.0759 125.708 17.1848 -39.7323 69.0751 17.2351 125.1248 -86.1439 21.7458 99.3751 -13.0643 -154.4046 93.156 155.705 36.3169 11.5161 -88.433 -95.7517 164.2992 90.0483 -22.8224 -15.7527 -128.6234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00055 0.00067 0.00080 0.00124 0.00178 0.00260 0.00313 0.00385 0.00413 0.00524 0.00606 0.00701 0.00818 0.00871 0.00891 0.01016 0.01064 0.01098 0.01197 0.01228 0.01295 0.01369 0.01424 0.01509 0.01516 0.01580 0.01730 0.01751 0.01848 0.01886 0.02047 0.02125 0.02594 0.04306 0.04536 0.05222 0.05423 0.06267 0.06630 0.07617 0.08619 0.18803 0.42788 0.43079 0.43938 0.44127 0.44945 0.45689 0.46414 0.47110 0.47459 0.52642 0.52707 0.52742 0.52752 0.52875 Angle between quadratic step and forces= 71.99 degrees. 1 2 3 0.00159285 0.00000385 0.00000000 0.00001083 0.00000231 0.00000231 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 1.86771 1.82376 3.39250 3.41560 3.30209 1.85570 1.84688 1.85416 3.34024 3.53014 1.82311 1.85583 3.45489 1.82364 1.86473 1.82348 3.45418 1.85386 1.84752 3.34170 1.82400 1.86613 1.85699 1.87650 1.75559 2.09178 2.12612 1.71974 1.80392 1.75837 1.83909 2.89578 2.21451 1.74176 1.85947 1.69334 1.83403 1.92804 1.83643 1.65199 1.94286 1.81172 1.81966 1.70708 1.92049 1.72679 1.83724 3.10718 2.98907 2.97535 2.91547 3.01199 2.98933 3.05344 3.32695 3.12300 3.13165 2.90899 3.08382 3.07065 3.02834 -1.73388 2.20106 2.51032 0.16207 0.15699 -2.19126 1.50341 -0.45222 -2.62272 1.70484 -0.29370 -2.24932 -1.86857 2.52053 0.44414 -1.44995 2.19402 0.29993 -0.69346 1.20559 0.30081 2.18384 -1.50350 0.37954 1.73442 -0.22801 -2.69487 1.62588 2.71756 0.63385 0.20099 -1.54345 -1.67118 2.86756 1.57164 -0.39833 -0.27494 -2.24490 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00110 0.00068 -0.00065 0.00005 -0.00001 0.00000 0.00147 -0.00015 0.00000 -0.00002 0.00020 0.00001 -0.00007 0.00001 0.00033 -0.00001 0.00011 0.00023 -0.00000 -0.00003 0.00011 0.00273 -0.00019 0.00043 -0.00139 -0.00127 -0.00006 -0.00093 -0.00041 -0.00110 0.00408 0.00197 0.00003 0.00087 0.00002 -0.00166 -0.00013 -0.00088 0.00051 -0.00003 0.00013 0.00002 -0.00021 0.00011 0.00003 -0.00103 -0.00005 0.00066 -0.00024 0.00039 0.00050 -0.00051 -0.00014 0.00020 0.00005 0.00006 -0.00002 -0.00005 -0.00055 -0.00048 -0.00706 0.00010 -0.00648 0.00211 -0.00447 -0.00151 -0.00002 0.00152 0.00301 -0.00131 0.00019 -0.00032 -0.00032 0.00215 0.00216 0.00113 0.00113 0.01056 0.00981 0.00027 0.00044 0.00125 0.00141 0.00016 -0.00009 -0.00025 -0.00050 -0.00715 -0.01161 -0.00163 -0.00175 -0.00122 -0.00134 -0.00013 0.00014 -0.00006 0.00021 0.00001 -0.00001 -0.00110 0.00068 -0.00065 0.00005 -0.00001 0.00000 0.00147 -0.00015 0.00000 -0.00002 0.00020 0.00001 -0.00007 0.00001 0.00033 -0.00001 0.00011 0.00023 -0.00000 -0.00003 0.00011 0.00273 -0.00019 0.00043 -0.00139 -0.00127 -0.00006 -0.00094 -0.00041 -0.00110 0.00408 0.00197 0.00001 0.00086 0.00002 -0.00166 -0.00013 -0.00088 0.00051 -0.00003 0.00013 0.00002 -0.00021 0.00011 0.00003 -0.00104 -0.00005 0.00066 -0.00024 0.00039 0.00050 -0.00051 -0.00014 0.00020 0.00004 0.00007 -0.00002 -0.00005 -0.00055 -0.00047 -0.00705 0.00010 -0.00648 0.00211 -0.00447 -0.00151 -0.00002 0.00152 0.00301 -0.00131 0.00019 -0.00032 -0.00032 0.00215 0.00216 0.00113 0.00113 0.01056 0.00981 0.00027 0.00044 0.00125 0.00141 0.00016 -0.00009 -0.00025 -0.00050 -0.00714 -0.01161 -0.00163 -0.00175 -0.00122 -0.00134 -0.00013 0.00014 -0.00006 0.00021 1.86773 1.82375 3.39140 3.41628 3.30144 1.85575 1.84687 1.85416 3.34171 3.52999 1.82311 1.85581 3.45509 1.82365 1.86466 1.82349 3.45450 1.85385 1.84763 3.34192 1.82399 1.86609 1.85709 1.87923 1.75540 2.09220 2.12474 1.71847 1.80386 1.75743 1.83868 2.89468 2.21859 1.74373 1.85949 1.69420 1.83405 1.92638 1.83630 1.65111 1.94337 1.81169 1.81979 1.70710 1.92028 1.72690 1.83727 3.10615 2.98903 2.97601 2.91523 3.01238 2.98983 3.05293 3.32681 3.12319 3.13169 2.90905 3.08380 3.07060 3.02779 -1.73436 2.19400 2.51042 0.15559 0.15910 -2.19573 1.50190 -0.45224 -2.62120 1.70785 -0.29500 -2.24914 -1.86889 2.52021 0.44629 -1.44779 2.19515 0.30106 -0.68290 1.21540 0.30108 2.18428 -1.50225 0.38095 1.73458 -0.22811 -2.69512 1.62538 2.71043 0.62224 0.19936 -1.54520 -1.67240 2.86622 1.57150 -0.39819 -0.27500 -2.24469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.004757 0.001593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.413820e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 387.2836101036 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) -0.0178401984 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.988352 0.000000 0.965093 1.564220 0.000000 1.795236 2.295150 2.424661 0.000000 3.871934 4.154270 4.757625 3.027242 0.000000 3.386617 3.699048 4.248773 3.001714 0.977328 0.000000 2.757834 3.034609 3.437551 3.423230 2.826044 1.868070 0.000000 3.325219 3.707740 3.812728 4.133267 3.537350 2.565873 0.964747 0.000000 3.355195 3.700710 4.205121 2.178464 0.981178 1.536533 3.089697 3.848641 0.000000 1.807455 2.213644 2.457158 2.729984 3.085625 2.253523 0.982063 1.560329 3.032908 0.000000 2.769754 3.211662 3.385849 0.981995 2.800578 3.080336 3.978142 4.703006 1.828249 3.448614 0.000000 3.201227 3.393324 3.814069 1.545564 3.285027 3.677532 4.610274 5.417768 2.346848 4.079877 0.965029 0.000000 4.981425 4.674896 5.940174 4.487894 2.748053 3.045911 4.098192 4.961654 3.143612 4.420159 4.397256 4.297026 0.000000 4.494753 4.376793 5.458507 3.850391 1.767577 2.173422 3.519330 4.369948 2.237527 3.843532 3.696933 3.759537 0.986773 0.000000 5.830307 5.557200 6.791280 5.344478 3.189287 3.503103 4.598269 5.370788 3.771061 5.072299 5.203293 5.149163 0.964944 1.550733 0.000000 3.889864 3.363701 4.686159 4.501549 3.801478 3.298851 2.817976 3.539159 4.111576 3.105500 4.988918 5.109272 2.800076 2.992761 3.301917 0.000000 4.181569 3.712239 5.070576 4.391041 3.292295 3.019588 3.132470 3.950943 3.654567 3.460408 4.695234 4.736023 1.827871 2.146487 2.356827 0.981023 0.000000 3.385503 3.080195 4.176022 4.073947 3.314557 2.625095 1.858124 2.564810 3.658597 2.262232 4.604456 4.903541 3.097446 2.974525 3.596770 0.977664 1.541404 0.000000 2.725637 1.747393 3.217556 3.651408 4.881134 4.501890 3.893287 4.637766 4.595608 3.391114 4.381566 4.260036 4.349628 4.434310 5.204574 2.749578 3.155493 2.996542 0.000000 3.197465 2.267320 3.724281 3.694447 4.989605 4.794327 4.530767 5.356613 4.620124 4.036496 4.275982 3.945453 4.198387 4.373237 5.092077 3.197408 3.345748 3.578410 0.965217 0.000000 2.983141 2.136521 3.649340 3.805621 4.366696 3.946601 3.366779 4.146692 4.268584 3.100291 4.458770 4.414875 3.616952 3.758264 4.402437 1.768350 2.223516 2.133697 0.987513 1.552019 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:-2.2256,.1182,.2328;-1.9056,.8904,-.2948;-3.1617,.276,.4063;-1.7151,-1.3726,-.6273;1.0568,-1.9232,.4578;.7204,-1.2937,1.1255;-.1441,.0859,2.0416;-.3557,.1125,2.9825;.2729,-2.0953,-.1067;-1.001,.0937,1.5619;-1.3156,-2.1852,-1.0072;-1.1849,-1.9871,-1.9426;2.5928,-.1702,-.9981;2.0993,-.8634,-.4985;3.5128,-.2668,-.7237;1.2439,1.8725,.3615;1.7879,1.2303,-.1425;.8265,1.3284,1.0584;-1.0607,2.1879,-1.1047;-.8855,1.9462,-2.0226;-.1896,2.1138,-.6455; 1.1419422 1.0864444 0.8269368 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.77D-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 -535.361146546633 -535.361146547 1 5.335114834689e+02 -2.040361257525e+03 5.842142206599e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.94D+01 1.55D+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= 1.20D+00 1.85D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.29D-02 1.55D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 2.70D-05 5.56D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 3.54D-08 1.81D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.73D-11 6.20D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.70D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.77D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.243 0.593 73.990 -0.451 0.405 76.187 71.935 0.211 67.465 -0.890 0.477 71.903 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1883.600S Mon Apr 24 17:56:33 2023 -19.13125 -19.13033 -19.12378 -19.12318 -19.12074 -19.11368 -19.11363 -1.02911 -1.01684 -1.01399 -1.01328 -1.00451 -0.99777 -0.99087 -0.54956 -0.53515 -0.53277 -0.53066 -0.52766 -0.52064 -0.51904 -0.43681 -0.41864 -0.41099 -0.40205 -0.39286 -0.39236 -0.37287 -0.33251 -0.32656 -0.32539 -0.32208 -0.31978 -0.31582 -0.31420 0.00636 0.04747 0.05241 0.05559 0.07905 0.09973 0.10571 0.11246 0.11414 0.12624 0.14304 0.15522 0.15778 0.16022 0.16393 0.16944 0.17273 0.18161 0.20528 0.20641 0.21675 0.21859 0.22618 0.23344 0.23423 0.23809 0.25635 0.27076 0.27346 0.27453 0.27665 0.28021 0.29047 0.29495 0.29787 0.34512 0.37304 0.38634 0.41220 0.45623 0.46651 0.46863 0.48668 0.51387 0.52688 0.53659 0.55345 0.56361 0.57381 0.59756 0.60357 0.61285 0.62948 0.64214 0.64758 0.66282 0.92633 0.95019 0.95182 0.97344 0.97706 0.99074 0.99491 1.00091 1.00561 1.02795 1.03273 1.04037 1.05198 1.06540 1.07645 1.07826 1.09218 1.10743 1.11684 1.11895 1.13685 1.23001 1.23631 1.24094 1.26186 1.26514 1.27482 1.30538 1.31371 1.33805 1.33945 1.36730 1.38415 1.38714 1.39788 1.41205 1.42195 1.46153 1.46637 1.48065 1.53454 1.55803 1.58217 1.59710 1.60607 1.61870 1.63157 1.65062 1.68771 1.70237 1.71973 1.76134 1.76977 1.79139 1.80916 1.84743 2.01648 2.03393 2.03786 2.04551 2.05521 2.18830 2.26348 2.29372 2.30638 2.31315 2.34304 2.35432 2.40602 2.44431 2.52135 2.56643 2.58003 2.59022 2.61322 2.68474 2.68972 2.69316 2.73632 2.74509 2.77831 2.79155 2.79287 2.82832 3.07114 3.07531 3.08066 3.08193 3.08721 3.11228 3.12519 3.12760 3.13822 3.15180 3.15866 3.16974 3.18232 3.20414 3.29027 3.30872 3.31428 3.33291 3.33358 3.36452 3.37388 3.68291 3.69246 3.70388 3.70838 3.72392 3.73705 3.75386 3.89013 3.90129 3.91257 3.91660 3.93100 3.93295 3.94689 5.00086 5.00396 5.00532 5.01716 5.02218 5.04037 5.05636 5.35179 5.38016 5.38827 5.41348 5.44414 5.47974 5.49821 5.63739 5.65357 5.66565 5.66890 5.68801 5.70702 5.74885 49.87277 49.89103 49.90475 49.91775 49.92194 49.92815 49.96150 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 -0.760554 0.430716 0.344567 0.406251 -0.772302 0.368759 -0.740306 0.363963 0.402259 0.381941 -0.716254 0.309418 -0.764598 0.421323 0.323818 -0.768261 0.399304 0.376754 -0.732205 0.312425 0.412981 -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 0.014729 -0.001284 0.005598 -0.000584 -0.019457 0.007797 -0.006799 0.00000 -1.55941962e+00 1.57559993e-01 2.48157421e-01 7.72429960e+01 5.93472202e-01 7.39904343e+01 -4.51014342e-01 4.05188563e-01 7.61865748e+01 -15.5819 -13.1817 -0.0013 -0.0004 0.0008 8.5063 30.4663 36.1496 48.9609 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 29.6147 35.1873 48.5839 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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:-.8294,1.8895,-.8396;-.2755,2.101,-.0489;-1.2585,2.7138,-1.1;.213,1.0159,-2.0114;-.0487,-1.8865,-1.1918;-.8142,-1.4952,-.7271;-2.0008,-.3837,.1928;-2.9638,-.4407,.1954;.2899,-1.1438,-1.7363;-1.7729,.4793,-.2167;.7286,.4124,-2.5896;1.6528,.6376,-2.4269;1.6768,-2.0295,.9422;1.0986,-2.0501,.1428;1.668,-2.9317,1.2845;-.1018,-.3257,2.274;.5636,-.9435,1.9025;-.8566,-.3971,1.6569;.6652,2.1735,1.422;1.6074,2.1595,1.2129;.4643,1.2743,1.7771; 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:-.8294,1.8895,-.8396;-.2755,2.101,-.0489;-1.2585,2.7138,-1.1;.213,1.0159,-2.0114;-.0487,-1.8865,-1.1918;-.8142,-1.4952,-.7271;-2.0008,-.3837,.1928;-2.9638,-.4407,.1954;.2899,-1.1438,-1.7363;-1.7729,.4793,-.2167;.7286,.4124,-2.5896;1.6528,.6376,-2.4269;1.6768,-2.0295,.9422;1.0986,-2.0501,.1428;1.668,-2.9317,1.2845;-.1018,-.3257,2.274;.5636,-.9435,1.9025;-.8566,-.3971,1.6569;.6652,2.1735,1.422;1.6074,2.1595,1.2129;.4643,1.2743,1.7771; 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/ CONF38 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 35 387.2836101036 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) -0.0178401984 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988352 0.000000 0.965093 1.564220 0.000000 1.795236 2.295150 2.424661 0.000000 3.871934 4.154270 4.757625 3.027242 0.000000 3.386617 3.699048 4.248773 3.001714 0.977328 0.000000 2.757834 3.034609 3.437551 3.423230 2.826044 1.868070 0.000000 3.325219 3.707740 3.812728 4.133267 3.537350 2.565873 0.964747 0.000000 3.355195 3.700710 4.205121 2.178464 0.981178 1.536533 3.089697 3.848641 0.000000 1.807455 2.213644 2.457158 2.729984 3.085625 2.253523 0.982063 1.560329 3.032908 0.000000 2.769754 3.211662 3.385849 0.981995 2.800578 3.080336 3.978142 4.703006 1.828249 3.448614 0.000000 3.201227 3.393324 3.814069 1.545564 3.285027 3.677532 4.610274 5.417768 2.346848 4.079877 0.965029 0.000000 4.981425 4.674896 5.940174 4.487894 2.748053 3.045911 4.098192 4.961654 3.143612 4.420159 4.397256 4.297026 0.000000 4.494753 4.376793 5.458507 3.850391 1.767577 2.173422 3.519330 4.369948 2.237527 3.843532 3.696933 3.759537 0.986773 0.000000 5.830307 5.557200 6.791280 5.344478 3.189287 3.503103 4.598269 5.370788 3.771061 5.072299 5.203293 5.149163 0.964944 1.550733 0.000000 3.889864 3.363701 4.686159 4.501549 3.801478 3.298851 2.817976 3.539159 4.111576 3.105500 4.988918 5.109272 2.800076 2.992761 3.301917 0.000000 4.181569 3.712239 5.070576 4.391041 3.292295 3.019588 3.132470 3.950943 3.654567 3.460408 4.695234 4.736023 1.827871 2.146487 2.356827 0.981023 0.000000 3.385503 3.080195 4.176022 4.073947 3.314557 2.625095 1.858124 2.564810 3.658597 2.262232 4.604456 4.903541 3.097446 2.974525 3.596770 0.977664 1.541404 0.000000 2.725637 1.747393 3.217556 3.651408 4.881134 4.501890 3.893287 4.637766 4.595608 3.391114 4.381566 4.260036 4.349628 4.434310 5.204574 2.749578 3.155493 2.996542 0.000000 3.197465 2.267320 3.724281 3.694447 4.989605 4.794327 4.530767 5.356613 4.620124 4.036496 4.275982 3.945453 4.198387 4.373237 5.092077 3.197408 3.345748 3.578410 0.965217 0.000000 2.983141 2.136521 3.649340 3.805621 4.366696 3.946601 3.366779 4.146692 4.268584 3.100291 4.458770 4.414875 3.616952 3.758264 4.402437 1.768350 2.223516 2.133697 0.987513 1.552019 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:-2.2256,.1182,.2328;-1.9056,.8904,-.2948;-3.1617,.276,.4063;-1.7151,-1.3726,-.6273;1.0568,-1.9232,.4578;.7204,-1.2937,1.1255;-.1441,.0859,2.0416;-.3557,.1125,2.9825;.2729,-2.0953,-.1067;-1.001,.0937,1.5619;-1.3156,-2.1852,-1.0072;-1.1849,-1.9871,-1.9426;2.5928,-.1702,-.9981;2.0993,-.8634,-.4985;3.5128,-.2668,-.7237;1.2439,1.8725,.3615;1.7879,1.2303,-.1425;.8265,1.3284,1.0584;-1.0607,2.1879,-1.1047;-.8855,1.9462,-2.0226;-.1896,2.1138,-.6455; 1.1419422 1.0864444 0.8269368 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.77D-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 -535.361146546640 -535.361146547 1 5.335114795659e+02 -2.040361256363e+03 5.842142234012e+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. PT43S Mon Apr 24 17:56:39 2023 -19.13125 -19.13033 -19.12378 -19.12318 -19.12074 -19.11368 -19.11363 -1.02911 -1.01684 -1.01399 -1.01328 -1.00451 -0.99777 -0.99087 -0.54956 -0.53515 -0.53277 -0.53066 -0.52766 -0.52064 -0.51904 -0.43681 -0.41864 -0.41099 -0.40205 -0.39286 -0.39236 -0.37287 -0.33251 -0.32656 -0.32539 -0.32208 -0.31978 -0.31582 -0.31420 0.00636 0.04747 0.05241 0.05559 0.07905 0.09973 0.10571 0.11246 0.11414 0.12624 0.14304 0.15522 0.15778 0.16022 0.16393 0.16944 0.17273 0.18161 0.20528 0.20641 0.21675 0.21859 0.22618 0.23344 0.23423 0.23809 0.25635 0.27076 0.27346 0.27453 0.27665 0.28021 0.29047 0.29495 0.29787 0.34512 0.37304 0.38634 0.41220 0.45623 0.46651 0.46863 0.48668 0.51387 0.52688 0.53659 0.55345 0.56361 0.57381 0.59756 0.60357 0.61285 0.62948 0.64214 0.64758 0.66282 0.92633 0.95019 0.95182 0.97344 0.97706 0.99074 0.99491 1.00091 1.00561 1.02795 1.03273 1.04037 1.05198 1.06540 1.07645 1.07826 1.09218 1.10743 1.11684 1.11895 1.13685 1.23001 1.23631 1.24094 1.26186 1.26514 1.27482 1.30538 1.31371 1.33805 1.33945 1.36730 1.38415 1.38714 1.39788 1.41205 1.42195 1.46153 1.46637 1.48065 1.53454 1.55803 1.58217 1.59710 1.60607 1.61870 1.63157 1.65062 1.68771 1.70237 1.71973 1.76134 1.76977 1.79139 1.80916 1.84743 2.01648 2.03393 2.03786 2.04551 2.05521 2.18830 2.26348 2.29372 2.30638 2.31315 2.34304 2.35432 2.40602 2.44431 2.52135 2.56643 2.58003 2.59022 2.61322 2.68474 2.68972 2.69316 2.73632 2.74509 2.77831 2.79155 2.79287 2.82832 3.07114 3.07531 3.08067 3.08193 3.08721 3.11228 3.12519 3.12760 3.13822 3.15180 3.15866 3.16974 3.18232 3.20414 3.29027 3.30872 3.31428 3.33291 3.33358 3.36452 3.37388 3.68291 3.69246 3.70388 3.70838 3.72392 3.73705 3.75386 3.89013 3.90129 3.91257 3.91660 3.93100 3.93295 3.94689 5.00086 5.00396 5.00532 5.01716 5.02218 5.04037 5.05636 5.35179 5.38016 5.38827 5.41348 5.44414 5.47974 5.49821 5.63739 5.65357 5.66565 5.66890 5.68801 5.70702 5.74885 49.87277 49.89103 49.90475 49.91775 49.92194 49.92815 49.96150 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 -0.760554 0.430716 0.344567 0.406252 -0.772302 0.368759 -0.740306 0.363963 0.402259 0.381941 -0.716254 0.309418 -0.764598 0.421323 0.323818 -0.768261 0.399304 0.376754 -0.732205 0.312425 0.412981 -0.00000 -3.9636 0.4005 0.6308 4.0335 -36.9792 -72.8939 -33.5148 -3.1950 -1.2229 1.1910 10.8167 -25.0980 14.2812 -3.1950 -1.2229 1.1910 -4.5412 -0.5390 15.6833 -0.0134 1.9276 9.2140 -24.2662 1.9075 -7.2932 -2.0529 -466.5059 -943.4102 -217.6567 -42.0751 -31.9726 -9.6820 12.5825 17.8008 3.9311 -316.1406 -200.9066 -169.3739 0.2729 -29.4301 3.7162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611465 RMSD=1.300e-09 Dipole=-0.6700999,1.3369141,-0.5308705 Quadrupole=10.9787739,4.0881194,-15.0668933,-0.1677447,0.1261839,-9.3743125 PG=C01 [X(H14O7)] 0 -0.8293843777 1.8894903355 -0.8396105102 0 -0.2754707166 2.1009717896 -0.0488551168 0 -1.2585429627 2.7137742555 -1.0999619873 0 0.2129743916 1.0158831735 -2.0114340391 0 -0.0486690102 -1.8865258036 -1.1918266726 0 -0.814245963 -1.4952242646 -0.7271275997 0 -2.0007924181 -0.3837203986 0.1928457125 0 -2.9638495085 -0.4407426599 0.1953568626 0 0.2898627398 -1.1437639991 -1.7362631272 0 -1.7728922768 0.4793085627 -0.2166544299 0 0.7286110516 0.4124436412 -2.5896158814 0 1.6527903838 0.6375808362 -2.4268679855 0 1.6768468716 -2.0295215097 0.9421699266 0 1.0986162029 -2.0501076943 0.1428287897 0 1.6680480591 -2.9316628671 1.2844862237 0 -0.101761482 -0.3256603057 2.274023327 0 0.5635765873 -0.9434994885 1.9025327712 0 -0.8566417117 -0.3970962001 1.6568695046 0 0.6651898188 2.1735271616 1.421952527 0 1.6073995249 2.1595499932 1.212932638 0 0.4642688847 1.274252114 1.7770811365 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:-.8294,1.8895,-.8396;-.2755,2.101,-.0489;-1.2585,2.7138,-1.1;.213,1.0159,-2.0114;-.0487,-1.8865,-1.1918;-.8142,-1.4952,-.7271;-2.0008,-.3837,.1928;-2.9638,-.4407,.1954;.2899,-1.1438,-1.7363;-1.7729,.4793,-.2167;.7286,.4124,-2.5896;1.6528,.6376,-2.4269;1.6768,-2.0295,.9422;1.0986,-2.0501,.1428;1.668,-2.9317,1.2845;-.1018,-.3257,2.274;.5636,-.9435,1.9025;-.8566,-.3971,1.6569;.6652,2.1735,1.422;1.6074,2.1595,1.2129;.4643,1.2743,1.7771; 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/ CONF38 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 35 387.2836101036 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) -0.0178401984 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988352 0.000000 0.965093 1.564220 0.000000 1.795236 2.295150 2.424661 0.000000 3.871934 4.154270 4.757625 3.027242 0.000000 3.386617 3.699048 4.248773 3.001714 0.977328 0.000000 2.757834 3.034609 3.437551 3.423230 2.826044 1.868070 0.000000 3.325219 3.707740 3.812728 4.133267 3.537350 2.565873 0.964747 0.000000 3.355195 3.700710 4.205121 2.178464 0.981178 1.536533 3.089697 3.848641 0.000000 1.807455 2.213644 2.457158 2.729984 3.085625 2.253523 0.982063 1.560329 3.032908 0.000000 2.769754 3.211662 3.385849 0.981995 2.800578 3.080336 3.978142 4.703006 1.828249 3.448614 0.000000 3.201227 3.393324 3.814069 1.545564 3.285027 3.677532 4.610274 5.417768 2.346848 4.079877 0.965029 0.000000 4.981425 4.674896 5.940174 4.487894 2.748053 3.045911 4.098192 4.961654 3.143612 4.420159 4.397256 4.297026 0.000000 4.494753 4.376793 5.458507 3.850391 1.767577 2.173422 3.519330 4.369948 2.237527 3.843532 3.696933 3.759537 0.986773 0.000000 5.830307 5.557200 6.791280 5.344478 3.189287 3.503103 4.598269 5.370788 3.771061 5.072299 5.203293 5.149163 0.964944 1.550733 0.000000 3.889864 3.363701 4.686159 4.501549 3.801478 3.298851 2.817976 3.539159 4.111576 3.105500 4.988918 5.109272 2.800076 2.992761 3.301917 0.000000 4.181569 3.712239 5.070576 4.391041 3.292295 3.019588 3.132470 3.950943 3.654567 3.460408 4.695234 4.736023 1.827871 2.146487 2.356827 0.981023 0.000000 3.385503 3.080195 4.176022 4.073947 3.314557 2.625095 1.858124 2.564810 3.658597 2.262232 4.604456 4.903541 3.097446 2.974525 3.596770 0.977664 1.541404 0.000000 2.725637 1.747393 3.217556 3.651408 4.881134 4.501890 3.893287 4.637766 4.595608 3.391114 4.381566 4.260036 4.349628 4.434310 5.204574 2.749578 3.155493 2.996542 0.000000 3.197465 2.267320 3.724281 3.694447 4.989605 4.794327 4.530767 5.356613 4.620124 4.036496 4.275982 3.945453 4.198387 4.373237 5.092077 3.197408 3.345748 3.578410 0.965217 0.000000 2.983141 2.136521 3.649340 3.805621 4.366696 3.946601 3.366779 4.146692 4.268584 3.100291 4.458770 4.414875 3.616952 3.758264 4.402437 1.768350 2.223516 2.133697 0.987513 1.552019 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:-2.2256,.1182,.2328;-1.9056,.8904,-.2948;-3.1617,.276,.4063;-1.7151,-1.3726,-.6273;1.0568,-1.9232,.4578;.7204,-1.2937,1.1255;-.1441,.0859,2.0416;-.3557,.1125,2.9825;.2729,-2.0953,-.1067;-1.001,.0937,1.5619;-1.3156,-2.1852,-1.0072;-1.1849,-1.9871,-1.9426;2.5928,-.1702,-.9981;2.0993,-.8634,-.4985;3.5128,-.2668,-.7237;1.2439,1.8725,.3615;1.7879,1.2303,-.1425;.8265,1.3284,1.0584;-1.0607,2.1879,-1.1047;-.8855,1.9462,-2.0226;-.1896,2.1138,-.6455; 1.1419422 1.0864444 0.8269368 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.77D-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 -535.361146546640 -535.361146547 1 5.335114795659e+02 -2.040361256363e+03 5.842142234012e+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 7.8337 158.27 0.0148 0.000 35 36 0.68196 -535.073262613 2 Singlet-A 7.8711 157.52 0.0679 0.000 34 36 0.67355 3 Singlet-A 7.9752 155.46 0.0615 0.000 30 36 -0.14510 32 36 -0.30112 33 36 0.57768 34 36 0.10640 4 Singlet-A 8.0005 154.97 0.0413 0.000 32 36 0.60212 33 36 0.29939 33 37 0.11585 5 Singlet-A 8.0720 153.60 0.0328 0.000 30 36 -0.38118 31 36 0.55976 6 Singlet-A 8.1035 153.00 0.0595 0.000 29 36 -0.10993 30 36 0.53765 31 36 0.36994 33 36 0.15587 7 Singlet-A 8.2681 149.95 0.2192 0.000 29 36 0.67080 8 Singlet-A 8.9149 139.08 0.0384 0.000 33 36 -0.16453 33 37 0.47833 33 38 -0.10155 33 40 -0.14924 35 37 -0.39471 9 Singlet-A 9.0456 137.07 0.0346 0.000 32 37 0.10809 33 37 0.36639 34 37 -0.18879 35 37 0.51203 10 Singlet-A 9.0759 136.61 0.0032 0.000 34 37 0.62396 35 37 0.20699 35 38 -0.10932 11 Singlet-A 9.1137 136.04 0.0228 0.000 32 37 0.20867 32 38 0.15964 32 39 -0.19175 33 39 0.11087 34 37 -0.17020 34 38 0.36540 34 39 -0.11603 35 38 -0.20413 35 39 0.31068 12 Singlet-A 9.1303 135.79 0.0076 0.000 31 38 -0.13402 31 39 -0.12714 32 38 -0.10445 33 38 0.10751 34 38 0.31172 34 39 0.29340 35 38 0.41752 35 39 0.12023 13 Singlet-A 9.2000 134.77 0.0169 0.000 29 38 -0.13377 30 38 -0.29044 32 37 0.15674 32 38 0.31440 32 39 -0.20031 34 38 -0.24148 35 38 0.30673 35 39 0.11990 14 Singlet-A 9.2324 134.29 0.0019 0.000 29 38 0.16921 30 38 0.29051 31 39 0.14456 32 37 0.12270 32 38 0.12781 32 39 -0.12363 33 38 -0.16145 34 39 -0.23733 35 38 0.34337 35 39 -0.22115 15 Singlet-A 9.2864 133.51 0.0223 0.000 28 36 -0.25893 30 37 0.15872 31 38 0.12755 32 37 -0.28652 34 39 -0.20165 35 38 0.11799 35 39 0.44560 16 Singlet-A 9.2935 133.41 0.0227 0.000 29 38 -0.12726 30 38 -0.29976 31 37 0.12201 31 38 0.31435 32 39 0.13083 33 39 -0.10134 34 38 0.38370 34 39 -0.15688 35 39 -0.13905 17 Singlet-A 9.3101 133.17 0.0011 0.000 28 36 0.12212 30 37 0.18811 31 37 0.16327 31 38 0.12790 31 39 0.11903 32 37 0.37849 32 38 -0.13807 32 39 0.16632 33 37 -0.15357 33 39 -0.13021 34 38 -0.10474 34 39 0.21233 35 39 0.20166 18 Singlet-A 9.3193 133.04 0.0314 0.000 29 37 -0.21560 29 40 -0.14019 30 37 0.47462 30 40 0.15812 31 37 -0.27314 31 39 -0.11138 35 39 -0.16022 19 Singlet-A 9.3493 132.61 0.0439 0.000 30 37 0.10425 31 38 0.16905 31 39 0.17351 32 37 -0.21405 32 38 0.23611 32 39 -0.12247 33 38 -0.23198 34 38 0.10435 34 39 0.42958 20 Singlet-A 9.4086 131.78 0.0223 0.000 28 36 0.13128 30 37 0.20741 31 37 0.52093 31 38 -0.15549 32 37 -0.19597 32 39 -0.14920 33 38 0.13020 33 39 0.13481 PT1759.200S Mon Apr 24 18:00:21 2023 -19.13125 -19.13033 -19.12378 -19.12318 -19.12074 -19.11368 -19.11363 -1.02911 -1.01684 -1.01399 -1.01328 -1.00451 -0.99777 -0.99087 -0.54956 -0.53515 -0.53277 -0.53066 -0.52766 -0.52064 -0.51904 -0.43681 -0.41864 -0.41099 -0.40205 -0.39286 -0.39236 -0.37287 -0.33251 -0.32656 -0.32539 -0.32208 -0.31978 -0.31582 -0.31420 0.00636 0.04747 0.05241 0.05559 0.07905 0.09973 0.10571 0.11246 0.11414 0.12624 0.14304 0.15522 0.15778 0.16022 0.16393 0.16944 0.17273 0.18161 0.20528 0.20641 0.21675 0.21859 0.22618 0.23344 0.23423 0.23809 0.25635 0.27076 0.27346 0.27453 0.27665 0.28021 0.29047 0.29495 0.29787 0.34512 0.37304 0.38634 0.41220 0.45623 0.46651 0.46863 0.48668 0.51387 0.52688 0.53659 0.55345 0.56361 0.57381 0.59756 0.60357 0.61285 0.62948 0.64214 0.64758 0.66282 0.92633 0.95019 0.95182 0.97344 0.97706 0.99074 0.99491 1.00091 1.00561 1.02795 1.03273 1.04037 1.05198 1.06540 1.07645 1.07826 1.09218 1.10743 1.11684 1.11895 1.13685 1.23001 1.23631 1.24094 1.26186 1.26514 1.27482 1.30538 1.31371 1.33805 1.33945 1.36730 1.38415 1.38714 1.39788 1.41205 1.42195 1.46153 1.46637 1.48065 1.53454 1.55803 1.58217 1.59710 1.60607 1.61870 1.63157 1.65062 1.68771 1.70237 1.71973 1.76134 1.76977 1.79139 1.80916 1.84743 2.01648 2.03393 2.03786 2.04551 2.05521 2.18830 2.26348 2.29372 2.30638 2.31315 2.34304 2.35432 2.40602 2.44431 2.52135 2.56643 2.58003 2.59022 2.61322 2.68474 2.68972 2.69316 2.73632 2.74509 2.77831 2.79155 2.79287 2.82832 3.07114 3.07531 3.08067 3.08193 3.08721 3.11228 3.12519 3.12760 3.13822 3.15180 3.15866 3.16974 3.18232 3.20414 3.29027 3.30872 3.31428 3.33291 3.33358 3.36452 3.37388 3.68291 3.69246 3.70388 3.70838 3.72392 3.73705 3.75386 3.89013 3.90129 3.91257 3.91660 3.93100 3.93295 3.94689 5.00086 5.00396 5.00532 5.01716 5.02218 5.04037 5.05636 5.35179 5.38016 5.38827 5.41348 5.44414 5.47974 5.49821 5.63739 5.65357 5.66565 5.66890 5.68801 5.70702 5.74885 49.87277 49.89103 49.90475 49.91775 49.92194 49.92815 49.96150 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 -0.760554 0.430716 0.344567 0.406252 -0.772302 0.368759 -0.740306 0.363963 0.402259 0.381941 -0.716254 0.309418 -0.764598 0.421323 0.323818 -0.768261 0.399304 0.376754 -0.732205 0.312425 0.412981 0.00000 -3.9636 0.4005 0.6308 4.0335 -36.9792 -72.8939 -33.5148 -3.1950 -1.2229 1.1910 10.8167 -25.0980 14.2812 -3.1950 -1.2229 1.1910 -4.5412 -0.5390 15.6833 -0.0134 1.9276 9.2140 -24.2662 1.9075 -7.2932 -2.0529 -466.5059 -943.4102 -217.6567 -42.0751 -31.9726 -9.6820 12.5825 17.8008 3.9311 -316.1406 -200.9066 -169.3739 0.2729 -29.4301 3.7162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611465 RMSD=1.300e-09 PG=C01 [X(H14O7)] 0 -0.8293843777 1.8894903355 -0.8396105102 0 -0.2754707166 2.1009717896 -0.0488551168 0 -1.2585429627 2.7137742555 -1.0999619873 0 0.2129743916 1.0158831735 -2.0114340391 0 -0.0486690102 -1.8865258036 -1.1918266726 0 -0.814245963 -1.4952242646 -0.7271275997 0 -2.0007924181 -0.3837203986 0.1928457125 0 -2.9638495085 -0.4407426599 0.1953568626 0 0.2898627398 -1.1437639991 -1.7362631272 0 -1.7728922768 0.4793085627 -0.2166544299 0 0.7286110516 0.4124436412 -2.5896158814 0 1.6527903838 0.6375808362 -2.4268679855 0 1.6768468716 -2.0295215097 0.9421699266 0 1.0986162029 -2.0501076943 0.1428287897 0 1.6680480591 -2.9316628671 1.2844862237 0 -0.101761482 -0.3256603057 2.274023327 0 0.5635765873 -0.9434994885 1.9025327712 0 -0.8566417117 -0.3970962001 1.6568695046 0 0.6651898188 2.1735271616 1.421952527 0 1.6073995249 2.1595499932 1.212932638 0 0.4642688847 1.274252114 1.7770811365 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:-.8294,1.8895,-.8396;-.2755,2.101,-.0489;-1.2585,2.7138,-1.1;.213,1.0159,-2.0114;-.0487,-1.8865,-1.1918;-.8142,-1.4952,-.7271;-2.0008,-.3837,.1928;-2.9638,-.4407,.1954;.2899,-1.1438,-1.7363;-1.7729,.4793,-.2167;.7286,.4124,-2.5896;1.6528,.6376,-2.4269;1.6768,-2.0295,.9422;1.0986,-2.0501,.1428;1.668,-2.9317,1.2845;-.1018,-.3257,2.274;.5636,-.9435,1.9025;-.8566,-.3971,1.6569;.6652,2.1735,1.422;1.6074,2.1595,1.2129;.4643,1.2743,1.7771; 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/ CONF38 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 35 387.2836101036 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) -0.0178401984 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988352 0.000000 0.965093 1.564220 0.000000 1.795236 2.295150 2.424661 0.000000 3.871934 4.154270 4.757625 3.027242 0.000000 3.386617 3.699048 4.248773 3.001714 0.977328 0.000000 2.757834 3.034609 3.437551 3.423230 2.826044 1.868070 0.000000 3.325219 3.707740 3.812728 4.133267 3.537350 2.565873 0.964747 0.000000 3.355195 3.700710 4.205121 2.178464 0.981178 1.536533 3.089697 3.848641 0.000000 1.807455 2.213644 2.457158 2.729984 3.085625 2.253523 0.982063 1.560329 3.032908 0.000000 2.769754 3.211662 3.385849 0.981995 2.800578 3.080336 3.978142 4.703006 1.828249 3.448614 0.000000 3.201227 3.393324 3.814069 1.545564 3.285027 3.677532 4.610274 5.417768 2.346848 4.079877 0.965029 0.000000 4.981425 4.674896 5.940174 4.487894 2.748053 3.045911 4.098192 4.961654 3.143612 4.420159 4.397256 4.297026 0.000000 4.494753 4.376793 5.458507 3.850391 1.767577 2.173422 3.519330 4.369948 2.237527 3.843532 3.696933 3.759537 0.986773 0.000000 5.830307 5.557200 6.791280 5.344478 3.189287 3.503103 4.598269 5.370788 3.771061 5.072299 5.203293 5.149163 0.964944 1.550733 0.000000 3.889864 3.363701 4.686159 4.501549 3.801478 3.298851 2.817976 3.539159 4.111576 3.105500 4.988918 5.109272 2.800076 2.992761 3.301917 0.000000 4.181569 3.712239 5.070576 4.391041 3.292295 3.019588 3.132470 3.950943 3.654567 3.460408 4.695234 4.736023 1.827871 2.146487 2.356827 0.981023 0.000000 3.385503 3.080195 4.176022 4.073947 3.314557 2.625095 1.858124 2.564810 3.658597 2.262232 4.604456 4.903541 3.097446 2.974525 3.596770 0.977664 1.541404 0.000000 2.725637 1.747393 3.217556 3.651408 4.881134 4.501890 3.893287 4.637766 4.595608 3.391114 4.381566 4.260036 4.349628 4.434310 5.204574 2.749578 3.155493 2.996542 0.000000 3.197465 2.267320 3.724281 3.694447 4.989605 4.794327 4.530767 5.356613 4.620124 4.036496 4.275982 3.945453 4.198387 4.373237 5.092077 3.197408 3.345748 3.578410 0.965217 0.000000 2.983141 2.136521 3.649340 3.805621 4.366696 3.946601 3.366779 4.146692 4.268584 3.100291 4.458770 4.414875 3.616952 3.758264 4.402437 1.768350 2.223516 2.133697 0.987513 1.552019 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:-2.2256,.1182,.2328;-1.9056,.8904,-.2948;-3.1617,.276,.4063;-1.7151,-1.3726,-.6273;1.0568,-1.9232,.4578;.7204,-1.2937,1.1255;-.1441,.0859,2.0416;-.3557,.1125,2.9825;.2729,-2.0953,-.1067;-1.001,.0937,1.5619;-1.3156,-2.1852,-1.0072;-1.1849,-1.9871,-1.9426;2.5928,-.1702,-.9981;2.0993,-.8634,-.4985;3.5128,-.2668,-.7237;1.2439,1.8725,.3615;1.7879,1.2303,-.1425;.8265,1.3284,1.0584;-1.0607,2.1879,-1.1047;-.8855,1.9462,-2.0226;-.1896,2.1138,-.6455; 1.1419422 1.0864444 0.8269368 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.22D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366624714057 -535.380058090789 -0.013433376732 -535.380119148696 -0.000061057906 -535.380130667671 -0.000011518976 -535.380137025164 -0.000006357492 -535.380137072301 -0.000000047137 -535.380137080122 -0.000000007821 -535.380137080428 -0.000000000306 -535.380137080 8 5.334630516619e+02 -2.040500387157e+03 5.843827915655e+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. PT506.400S Mon Apr 24 18:01:24 2023 -19.13095 -19.13013 -19.12352 -19.12304 -19.12047 -19.11356 -19.11353 -1.02820 -1.01589 -1.01290 -1.01225 -1.00343 -0.99667 -0.98976 -0.54857 -0.53411 -0.53166 -0.52946 -0.52645 -0.51963 -0.51795 -0.43689 -0.41872 -0.41119 -0.40218 -0.39317 -0.39254 -0.37316 -0.33277 -0.32680 -0.32560 -0.32231 -0.32000 -0.31607 -0.31442 0.00529 0.04587 0.05035 0.05455 0.07683 0.09821 0.10397 0.11191 0.11347 0.12469 0.14205 0.15385 0.15638 0.15849 0.16199 0.16788 0.17099 0.18016 0.20304 0.20439 0.21296 0.21524 0.22354 0.22928 0.23076 0.23534 0.25251 0.26802 0.27000 0.27007 0.27469 0.27666 0.28542 0.29210 0.29459 0.32577 0.36162 0.36840 0.39454 0.41936 0.44269 0.44810 0.47115 0.48980 0.49360 0.49828 0.51258 0.52008 0.54091 0.54827 0.55705 0.56233 0.56809 0.57684 0.58300 0.59640 0.60789 0.63553 0.64357 0.66280 0.68181 0.68758 0.70425 0.71268 0.72494 0.73533 0.74900 0.75367 0.78525 0.78861 0.80640 0.82413 0.84182 0.84944 0.85690 0.86154 0.87011 0.87419 0.87870 0.89465 0.90102 0.92377 0.92602 0.93464 0.94007 0.95149 0.95491 0.97168 0.98305 0.99337 1.00036 1.01285 1.02069 1.02358 1.04100 1.04775 1.05502 1.05864 1.07344 1.08675 1.09442 1.10487 1.11285 1.11914 1.12509 1.13084 1.16447 1.16968 1.18154 1.20116 1.21510 1.21943 1.23180 1.25054 1.27785 1.28883 1.29945 1.30556 1.32057 1.33698 1.34918 1.36081 1.38328 1.39354 1.39713 1.41700 1.44566 1.47625 1.48292 1.50005 1.51750 1.52270 1.53529 1.54028 1.57557 1.58110 1.58957 1.59837 1.61270 1.64180 1.65706 1.69791 1.71873 1.73202 1.78373 1.81047 1.84760 1.85700 1.91574 1.97430 2.01041 2.06362 2.10281 2.16732 2.18436 2.19911 2.22031 2.23520 2.30995 2.32010 2.33536 2.70190 2.70306 2.71537 2.73345 2.73918 2.75071 2.76437 2.77563 2.82466 2.84962 2.85837 2.86390 2.95241 3.01015 3.06994 3.08854 3.11534 3.14591 3.16264 3.19878 3.20553 3.21858 3.23513 3.24719 3.26852 3.27823 3.31086 3.31741 3.32466 3.34061 3.37104 3.38564 3.40022 3.41076 3.43760 3.44360 3.44973 3.46114 3.46992 3.48221 3.49844 3.51202 3.51440 3.52970 3.54342 3.56477 3.57103 3.60868 3.63293 3.78912 3.80315 3.82271 3.84302 3.85058 3.94264 3.97680 4.01483 4.02419 4.03348 4.04612 4.07662 4.11096 4.13527 4.14324 4.16048 4.17681 4.19689 4.20533 4.22274 4.25369 4.30931 4.31938 4.34427 4.34603 4.35888 4.37895 4.42828 4.63595 4.64279 4.64360 4.65410 4.65872 4.73531 4.77372 4.82932 4.84404 4.85546 4.86157 4.88071 4.88834 4.89631 5.01799 5.02045 5.02806 5.03816 5.05287 5.14300 5.15688 5.16327 5.18291 5.18954 5.19767 5.20641 5.25587 5.26435 5.27074 5.28418 5.29072 5.30467 5.30889 5.31837 5.33779 5.34498 5.36341 5.37469 5.38927 5.40029 5.40339 5.40957 5.42008 5.43872 5.45215 5.46085 5.46626 5.52363 5.53475 5.57452 5.58501 5.58746 5.59472 5.59833 5.60715 5.60789 5.63587 5.65525 5.68407 5.71005 5.72228 5.73333 5.75734 5.77923 5.80462 5.83485 5.84416 5.88343 5.92151 5.93675 6.93363 6.94175 6.95435 6.97482 6.98874 6.99469 7.00925 7.01204 7.02605 7.03885 7.07626 7.08541 7.10777 7.16631 14.35994 14.36158 14.36540 14.37673 14.37808 14.38393 14.38848 14.39357 14.40096 14.40246 14.41335 14.41657 14.43590 14.44576 14.45496 14.46629 14.47164 14.47595 14.48041 14.49245 14.50468 14.66448 14.67385 14.67703 14.67919 14.68343 14.69062 14.69828 15.05299 15.05967 15.06609 15.06954 15.07213 15.08497 15.08830 50.00856 50.00935 50.01905 50.02316 50.05604 50.06653 50.08927 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 -0.770166 0.491808 0.305033 0.474290 -0.842041 0.390122 -0.710683 0.322638 0.444190 0.413613 -0.770148 0.284869 -0.810562 0.499552 0.296156 -0.837448 0.432997 0.399256 -0.795967 0.285559 0.496932 -0.00000 -3.8799 0.4051 0.6291 3.9514 -36.8055 -71.3023 -33.4563 -3.0948 -1.2909 1.1382 10.3825 -24.1143 13.7317 -3.0948 -1.2909 1.1382 -4.7531 -0.7662 15.4559 -0.2334 2.2663 8.9631 -23.1986 1.9232 -7.2564 -2.0174 -467.7676 -924.6298 -217.0439 -41.0300 -33.0566 -9.0807 13.2268 17.1738 3.9413 -311.0759 -199.9397 -169.0808 -0.9785 -27.3029 3.4836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3801371 RMSD=8.689e-09 Dipole=-0.6606245,1.3097294,-0.5146944 Quadrupole=10.6000065,3.8990252,-14.4990316,-0.2232155,0.1544803,-8.9769223 PG=C01 [X(H14O7)] 0 -0.8293843777 1.8894903355 -0.8396105102 0 -0.2754707166 2.1009717896 -0.0488551168 0 -1.2585429627 2.7137742555 -1.0999619873 0 0.2129743916 1.0158831735 -2.0114340391 0 -0.0486690102 -1.8865258036 -1.1918266726 0 -0.814245963 -1.4952242646 -0.7271275997 0 -2.0007924181 -0.3837203986 0.1928457125 0 -2.9638495085 -0.4407426599 0.1953568626 0 0.2898627398 -1.1437639991 -1.7362631272 0 -1.7728922768 0.4793085627 -0.2166544299 0 0.7286110516 0.4124436412 -2.5896158814 0 1.6527903838 0.6375808362 -2.4268679855 0 1.6768468716 -2.0295215097 0.9421699266 0 1.0986162029 -2.0501076943 0.1428287897 0 1.6680480591 -2.9316628671 1.2844862237 0 -0.101761482 -0.3256603057 2.274023327 0 0.5635765873 -0.9434994885 1.9025327712 0 -0.8566417117 -0.3970962001 1.6568695046 0 0.6651898188 2.1735271616 1.421952527 0 1.6073995249 2.1595499932 1.212932638 0 0.4642688847 1.274252114 1.7770811365