Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF48 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4052,.7738,-1.6741;.0611,-.0724,-1.6963;.2629,1.4449,-1.4015;2.2246,2.5832,-1.3202;-2.0951,-2.4251,-.1985;-2.2794,-1.4744,-.0477;-2.0214,.2494,.2736;-1.4588,.5423,-.5059;-2.1067,-2.8209,.6747;-2.73,.8876,.3666;1.4331,2.5247,-.7837;1.7304,2.1908,.0951;.4601,-1.9399,-.8893;.951,-2.6714,-1.2657;-.4606,-2.256,-.7399;.4296,-.5753,1.641;.6434,-1.1278,.8724;-.4336,-.1958,1.42;2.1766,1.4541,1.5465;1.5738,.6787,1.6418;2.0374,1.9911,2.3275; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071356/Gau-14131.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071356/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF48/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF48 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 4 5 5 5 6 7 7 11 12 13 13 16 16 16 19 19 2 3 8 11 11 6 9 15 7 8 10 12 19 14 15 17 18 20 20 21 0.9664 0.9855 1.59 1.7078 0.958 0.9801 0.9588 1.7302 1.7724 1.005 0.9581 0.986 1.6877 0.958 0.9848 0.9704 0.9685 1.6976 0.9867 0.958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 5 6 6 8 3 3 4 14 5 17 17 18 12 12 20 1 1 1 5 5 5 6 7 7 7 11 11 11 13 15 16 16 16 19 19 19 3 8 8 9 15 15 7 8 10 10 4 12 12 15 13 18 20 20 20 21 21 105.9934 102.0709 110.1912 104.9474 97.5274 109.6736 160.7308 102.9606 123.9025 107.1719 113.7142 108.3502 105.7039 107.0719 164.1639 103.8143 105.8105 108.145 105.3386 114.7075 105.843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 1 1 11 16 1 1 11 16 3 8 12 20 3 8 12 20 11 7 19 19 11 7 19 19 16 13 5 1 16 13 5 1 -1 -1 -1 -1 -2 -2 -2 -2 174.3655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.6875 174.2296 173.0441 180.1411 177.9306 177.566 178.2057 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 3 3 2 2 8 8 9 15 6 9 5 5 3 3 4 4 14 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 6 6 11 11 11 11 13 16 16 16 16 7 7 7 7 11 11 11 11 6 6 15 15 7 7 19 19 19 19 15 19 19 19 19 6 10 6 10 4 12 4 12 7 7 13 13 8 10 20 21 20 21 5 12 21 12 21 -34.4399 -167.5131 -145.0226 81.9043 58.3249 -58.1274 166.2829 49.8306 89.0307 -23.7222 28.2767 -80.6009 61.4442 -177.2451 -4.7817 -120.3039 -125.4854 118.9925 163.4081 63.4943 -176.0454 -46.0522 74.4081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 386.9863911472 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.55D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 31 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00121 0.00281 0.00359 0.00432 0.00811 0.00917 0.01252 0.01505 0.01676 0.01799 0.01952 0.02126 0.03078 0.03304 0.03766 0.04138 0.04776 0.05617 0.05982 0.06427 0.06773 0.07164 0.07642 0.07932 0.08780 0.09193 0.09867 0.10323 0.12064 0.12741 0.14153 0.15493 0.15774 0.16341 0.18220 0.21201 0.22495 0.25504 0.36378 0.45921 0.49059 0.50101 0.50758 0.51423 0.52024 0.53567 0.53929 0.55234 0.55881 0.55911 0.55945 0.56816 0.59758 1.15471 2.29792 20.95510 -1.32829864e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.83559 1.85634 3.08810 3.34049 1.81600 1.85466 1.81738 3.31983 3.40241 1.89621 1.81682 1.86018 3.28840 1.81671 1.86278 1.83864 1.83836 3.26150 1.86696 1.81571 1.85652 1.79431 1.96197 1.85118 1.74615 2.08281 2.79787 1.79848 2.18469 1.87427 2.12557 1.90287 1.85734 1.87424 2.80315 1.81144 1.90085 1.93692 1.86204 2.18433 1.86033 3.01648 2.90328 2.95680 3.00370 3.19533 3.10164 3.10573 3.15305 -0.65371 -3.01101 -2.60230 1.32358 1.19164 -0.97229 3.10289 0.93896 2.06584 -0.11000 0.19530 -1.81108 0.82231 2.96183 -0.14392 -2.29990 -2.42911 1.69809 3.09301 1.12088 -2.80549 -0.83355 1.52327 -0.00003 -0.00000 -0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00005 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00000 0.00005 -0.00002 0.00009 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00014 -0.00015 -0.00002 0.00003 0.00002 -0.00026 0.00009 0.00004 0.00002 -0.00002 -0.00027 0.00001 0.00005 0.00005 0.00007 -0.00069 0.00016 0.00001 -0.00023 -0.00009 0.00010 -0.00002 0.00010 -0.00020 0.00006 -0.00002 0.00007 -0.00010 0.00011 0.00046 0.00031 0.00001 -0.00009 -0.00008 -0.00040 -0.00014 -0.00008 -0.00016 -0.00009 -0.00025 -0.00003 -0.00027 0.00029 0.00012 0.00026 0.00019 -0.00027 -0.00001 0.00007 0.00026 0.00033 0.00090 -0.00013 0.00068 -0.00036 -0.00043 -0.00025 -0.00030 -0.00026 0.00049 0.00038 0.00028 0.00076 -0.00042 0.00006 0.00008 -0.00042 -0.00080 -0.00012 -0.00050 -0.00008 -0.00004 0.00028 0.00037 -0.00002 -0.00008 -0.00002 -0.00012 0.00018 -0.00010 -0.00002 -0.00001 0.00019 -0.00002 -0.00003 -0.00003 -0.00006 0.00003 -0.00006 -0.00000 0.00018 -0.00009 -0.00014 0.00004 -0.00016 0.00020 -0.00018 0.00005 -0.00011 0.00010 -0.00004 -0.00010 -0.00009 0.00001 -0.00009 0.00010 0.00018 0.00016 -0.00039 -0.00050 0.00004 -0.00006 -0.00001 0.00047 0.00004 -0.00015 -0.00036 0.00025 0.00013 0.00011 0.00002 0.00003 -0.00006 0.00027 0.00056 0.00016 0.00046 0.00024 0.00008 -0.00088 -0.00090 -0.00009 0.00002 -0.00031 0.00043 -0.00029 0.00045 0.00030 0.00051 -0.00036 0.00022 -0.00066 -0.00002 -0.00005 0.00014 0.00022 -0.00004 -0.00005 -0.00001 -0.00039 0.00027 -0.00006 -0.00000 -0.00004 -0.00008 -0.00001 0.00002 0.00002 0.00001 -0.00066 0.00009 0.00001 -0.00005 -0.00017 -0.00004 0.00003 -0.00007 -0.00001 -0.00012 0.00003 -0.00004 -0.00000 0.00007 0.00037 0.00023 0.00002 -0.00017 0.00002 -0.00021 0.00002 -0.00047 -0.00066 -0.00005 -0.00030 -0.00005 0.00020 0.00033 -0.00003 -0.00010 0.00044 -0.00015 0.00011 0.00009 0.00029 0.00027 0.00117 0.00043 0.00084 0.00010 -0.00019 -0.00016 -0.00117 -0.00116 0.00040 0.00040 -0.00003 0.00119 -0.00071 0.00051 0.00038 0.00009 -0.00117 0.00010 -0.00116 1.83556 1.85629 3.08824 3.34071 1.81596 1.85461 1.81737 3.31944 3.40268 1.89614 1.81681 1.86014 3.28831 1.81670 1.86280 1.83865 1.83837 3.26085 1.86706 1.81572 1.85647 1.79414 1.96193 1.85121 1.74608 2.08280 2.79775 1.79851 2.18465 1.87426 2.12564 1.90324 1.85757 1.87427 2.80297 1.81146 1.90064 1.93695 1.86157 2.18367 1.86028 3.01618 2.90324 2.95700 3.00404 3.19530 3.10155 3.10617 3.15290 -0.65360 -3.01091 -2.60202 1.32385 1.19281 -0.97185 3.10373 0.93906 2.06565 -0.11016 0.19412 -1.81224 0.82271 2.96222 -0.14395 -2.29872 -2.42982 1.69860 3.09339 1.12097 -2.80666 -0.83344 1.52211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000024 0.001352 0.000461 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.238368e-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 1 1 1 3 4 5 5 5 6 7 7 11 12 13 13 16 16 16 19 19 2 3 8 11 11 6 9 15 7 8 10 12 19 14 15 17 18 20 20 21 0.9714 0.9823 1.6342 1.7677 0.961 0.9814 0.9617 1.7568 1.8005 1.0034 0.9614 0.9844 1.7401 0.9614 0.9857 0.973 0.9728 1.7259 0.988 0.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 5 6 6 8 3 3 4 14 5 17 17 18 12 12 20 1 1 1 5 5 5 6 7 7 7 11 11 11 13 15 16 16 16 19 19 19 3 8 8 9 15 15 7 8 10 10 4 12 12 15 13 18 20 20 20 21 21 106.3708 102.8067 112.4128 106.0647 100.0469 119.3359 160.3062 103.0451 125.1737 107.3876 121.7861 109.0264 106.4179 107.3863 160.6084 103.7879 108.9108 110.9775 106.6871 125.1526 106.5889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 1 1 11 16 1 1 11 3 8 12 20 3 8 12 11 7 19 19 11 7 19 16 13 5 1 16 13 5 -1 -1 -1 -1 -2 -2 -2 172.8315 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.3458 169.4123 172.0995 183.0791 177.7112 177.9452 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 3 3 2 2 8 8 9 15 6 9 5 5 3 3 4 4 14 17 17 18 1 1 1 1 1 1 1 1 5 5 5 5 6 6 11 11 11 11 13 16 16 16 7 7 7 7 11 11 11 11 6 6 15 15 7 7 19 19 19 19 15 19 19 19 6 10 6 10 4 12 4 12 7 7 13 13 8 10 20 21 20 21 5 12 21 12 -37.4545 -172.5179 -149.1011 75.8356 68.2758 -55.708 177.7825 53.7987 118.3639 -6.3025 11.1897 -103.7675 47.1148 169.7001 -8.2459 -131.7747 -139.1779 97.2933 177.2163 64.2218 -160.7427 -47.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0179901154 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:-.4052,.7738,-1.6741;.0611,-.0724,-1.6963;.2629,1.4449,-1.4015;2.2246,2.5832,-1.3202;-2.0951,-2.4251,-.1985;-2.2794,-1.4744,-.0477;-2.0214,.2494,.2736;-1.4588,.5423,-.5059;-2.1067,-2.8209,.6747;-2.73,.8876,.3666;1.4331,2.5247,-.7837;1.7304,2.1908,.0951;.4601,-1.9399,-.8893;.951,-2.6714,-1.2657;-.4606,-2.256,-.7399;.4296,-.5753,1.641;.6434,-1.1278,.8725;-.4336,-.1958,1.42;2.1766,1.4541,1.5465;1.5738,.6787,1.6418;2.0374,1.9911,2.3275; 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1.6793255 0.7834946 0.7123817 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.81D-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 -1.97788590e-01 4.83516861e-01 -4.34374762e-02 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 -0.001806021 0.000594114 -0.000821807 0.002448191 -0.003504895 -0.000378691 0.000719564 0.000637867 -0.000454753 0.003215091 0.001518017 -0.002040963 0.001375029 -0.000400295 -0.003188468 -0.001283860 0.001883814 0.001080927 0.001780797 -0.002568991 0.001899336 -0.000397593 0.001399713 -0.000731424 -0.001315080 -0.002282930 0.003352000 -0.002615191 0.002158196 0.000738284 -0.002927561 0.000426303 -0.000831472 0.001538285 -0.000122224 0.001196997 0.000261960 0.005178602 0.001247078 0.002029104 -0.002358158 -0.001678879 -0.001900710 -0.002232434 -0.000394591 0.001760569 0.000239998 0.001823955 0.000357334 -0.002443815 -0.002830021 -0.004214135 0.000902020 -0.000912379 0.001284301 0.000703075 -0.002241986 -0.000937511 -0.001474890 0.001420435 0.000627438 0.001746913 0.003746423 0.005178602 0.001944270 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323232571767 -535.323233801692 -0.000001229925 -535.323233796872 0.000000004819 -535.323233821197 -0.000000024324 -535.323233822020 -0.000000000823 -535.323233822036 -0.000000000016 -535.323233822045 -0.000000000009 -535.323233822 7 5.336088106297e+02 -2.034779489006e+03 5.817339252858e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT5414.200S Mon Apr 24 09:16:54 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 -0.661598 0.306183 0.433687 0.267113 -0.611499 0.362194 -0.764023 0.385426 0.257631 0.307998 -0.702873 0.420803 -0.731623 0.308417 0.391389 -0.618753 0.328163 0.332317 -0.699024 0.420089 0.267982 -0.00000 -19.14246 -19.13659 -19.13655 -19.11996 -19.11873 -19.11720 -19.11031 -1.03854 -1.02617 -1.02093 -1.01566 -1.00902 -0.99773 -0.99271 -0.56645 -0.55359 -0.54259 -0.54055 -0.53010 -0.52512 -0.52251 -0.44669 -0.42290 -0.41579 -0.40816 -0.38449 -0.38142 -0.36205 -0.34026 -0.33582 -0.33159 -0.32032 -0.31588 -0.31223 -0.30914 -0.00278 0.02654 0.03139 0.04877 0.05438 0.09067 0.09602 0.10702 0.11714 0.12789 0.13213 0.13757 0.14134 0.15377 0.16603 0.17270 0.18058 0.19022 0.19937 0.20327 0.20835 0.21588 0.22045 0.22433 0.22641 0.24433 0.25224 0.25506 0.25886 0.27098 0.27931 0.28529 0.29271 0.29773 0.31361 0.31535 0.33511 0.35156 0.38144 0.41680 0.44331 0.49275 0.49486 0.50365 0.50938 0.52414 0.54392 0.55040 0.57218 0.57535 0.57981 0.59483 0.60812 0.61697 0.62530 0.65935 0.91766 0.92743 0.94279 0.95876 0.96960 0.97720 0.98689 0.99592 1.00595 1.01250 1.03205 1.03867 1.04767 1.05182 1.07188 1.07863 1.08788 1.09188 1.09941 1.12267 1.13053 1.20851 1.23394 1.24570 1.26486 1.28002 1.29319 1.30283 1.31171 1.32566 1.34625 1.35804 1.36807 1.38087 1.39542 1.41015 1.42081 1.45410 1.47177 1.48290 1.51275 1.54767 1.57119 1.57511 1.61034 1.61931 1.64211 1.66996 1.69980 1.72183 1.72885 1.74663 1.77760 1.79635 1.84144 1.85635 2.00198 2.02088 2.02559 2.03230 2.04290 2.14786 2.20186 2.25137 2.29221 2.30424 2.31768 2.32757 2.36760 2.40007 2.46352 2.47765 2.49495 2.49840 2.50449 2.61252 2.63831 2.66995 2.69038 2.70162 2.75045 2.77861 2.79290 2.82552 3.06069 3.06850 3.10472 3.10721 3.11198 3.12028 3.12882 3.14322 3.14556 3.16265 3.16788 3.18015 3.18461 3.21565 3.29998 3.30336 3.31223 3.31425 3.31654 3.33721 3.40276 3.66527 3.67070 3.69251 3.70676 3.71815 3.74489 3.77298 3.88966 3.89726 3.90399 3.91655 3.92853 3.93273 3.94619 4.96824 4.97341 4.98099 4.99427 5.00301 5.01745 5.05300 5.35791 5.38602 5.39039 5.39678 5.41269 5.43486 5.48599 5.62504 5.64363 5.65557 5.66883 5.67649 5.69562 5.72235 49.85936 49.87740 49.88161 49.89790 49.91981 49.93877 49.96479 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 -0.657795 0.315110 0.418255 0.271561 -0.623037 0.360654 -0.736114 0.369306 0.263655 0.308180 -0.697638 0.412488 -0.718936 0.311720 0.380269 -0.620599 0.325832 0.332087 -0.699913 0.411676 0.273238 -0.00000 -2.67826928e-01 5.30804666e-01 -3.95836028e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6807 1.3492 -0.1006 1.5145 -39.8173 -53.2665 -34.2943 -4.1183 0.5383 -1.0110 2.6421 -10.8071 8.1651 -4.1183 0.5383 -1.0110 18.8349 7.0458 4.0286 5.6645 24.1348 0.0109 -14.5579 -4.1412 -4.4033 -18.6358 -1095.2811 -508.9479 -187.1306 -89.2461 32.5900 10.0142 -5.8396 -17.9974 26.4868 -229.5449 -216.3729 -115.0171 -60.8843 -0.8263 0.3006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3232338 1.761E-9 1.738E-5 1.4251853,2.6119198,-4.0371051,0.4138281,-6.5041089,2.7719802 C01 [X(H14O7)] -0.0228727 -0.4006824 0.4404341 0.000036810 -0.000017499 0.000000822 -0.000023909 0.000019013 -0.000001231 -0.000010155 0.000001820 0.000000827 -0.000013473 0.000006740 0.000020567 0.000023839 0.000040947 -0.000001577 -0.000006481 -0.000049950 0.000008982 0.000008034 0.000036610 -0.000032266 -0.000014148 -0.000011050 0.000019149 -0.000003743 0.000010030 -0.000010271 0.000003852 -0.000008904 0.000003258 0.000005437 -0.000024763 -0.000014488 0.000004306 0.000005322 0.000006525 -0.000008205 0.000019081 -0.000015170 -0.000002306 0.000008577 0.000004164 -0.000012666 -0.000039195 0.000013111 -0.000013876 0.000023976 -0.000002605 0.000010629 0.000001811 0.000008763 0.000017965 -0.000013034 0.000005868 0.000012793 -0.000021614 0.000022085 -0.000010388 -0.000005320 -0.000022854 -0.000004315 0.000017403 -0.000013659 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:-.3768,.6863,-1.6355;.0943,-.1628,-1.6085;.2902,1.3794,-1.4365;2.2173,2.8349,-1.3616;-2.1484,-2.4503,-.2504;-2.3218,-1.5163,-.0039;-2.0342,.2274,.3405;-1.4826,.5251,-.4431;-2.3785,-2.9763,.5212;-2.7215,.8861,.4747;1.4471,2.579,-.8471;1.7826,2.2955,.0338;.4404,-1.9658,-.8734;.9685,-2.6528,-1.2896;-.4655,-2.3308,-.7399;.4378,-.5275,1.6145;.6379,-1.1122,.8631;-.454,-.1929,1.4168;2.2087,1.5194,1.5319;1.588,.759,1.644;2.2635,1.9569,2.3856; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF48 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3768,.6863,-1.6355;.0943,-.1628,-1.6085;.2902,1.3794,-1.4365;2.2173,2.8349,-1.3616;-2.1484,-2.4503,-.2504;-2.3218,-1.5163,-.0039;-2.0342,.2274,.3405;-1.4826,.5251,-.4431;-2.3785,-2.9763,.5212;-2.7215,.8861,.4747;1.4471,2.579,-.8471;1.7826,2.2955,.0338;.4404,-1.9658,-.8734;.9685,-2.6528,-1.2896;-.4655,-2.3308,-.7399;.4378,-.5275,1.6145;.6379,-1.1122,.8631;-.454,-.1929,1.4168;2.2087,1.5194,1.5319;1.588,.759,1.644;2.2635,1.9569,2.3856; Optimization 7H2O-solo/ CONF48 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF48/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 1 1 1 3 4 5 5 5 6 7 7 11 12 13 13 16 16 16 19 19 2 3 8 11 11 6 9 15 7 8 10 12 19 14 15 17 18 20 20 21 0.9714 0.9823 1.6342 1.7677 0.961 0.9814 0.9617 1.7568 1.8005 1.0034 0.9614 0.9844 1.7401 0.9614 0.9857 0.973 0.9728 1.7259 0.988 0.9608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 5 6 6 8 3 3 4 14 5 17 17 18 12 12 20 1 1 1 5 5 5 6 7 7 7 11 11 11 13 15 16 16 16 19 19 19 3 8 8 9 15 15 7 8 10 10 4 12 12 15 13 18 20 20 20 21 21 106.3708 102.8067 112.4128 106.0647 100.0469 119.3359 160.3062 103.0451 125.1737 107.3876 121.7861 109.0264 106.4179 107.3863 160.6084 103.7879 108.9108 110.9775 106.6871 125.1526 106.5889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 1 1 11 16 1 1 11 16 3 8 12 20 3 8 12 20 11 7 19 19 11 7 19 19 16 13 5 1 16 13 5 1 -1 -1 -1 -1 -2 -2 -2 -2 172.8315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.3458 169.4123 172.0995 183.0791 177.7112 177.9452 180.6562 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 3 3 2 2 8 8 9 15 6 9 5 5 3 3 4 4 14 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 6 6 11 11 11 11 13 16 16 16 16 7 7 7 7 11 11 11 11 6 6 15 15 7 7 19 19 19 19 15 19 19 19 19 6 10 6 10 4 12 4 12 7 7 13 13 8 10 20 21 20 21 5 12 21 12 21 -37.4545 -172.5179 -149.1011 75.8356 68.2758 -55.708 177.7825 53.7987 118.3639 -6.3025 11.1897 -103.7675 47.1148 169.7001 -8.2459 -131.7747 -139.1779 97.2933 177.2163 64.2218 -160.7427 -47.7587 87.2768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00067 0.00091 0.00147 0.00271 0.00346 0.00614 0.00689 0.00729 0.00906 0.01156 0.01291 0.01435 0.01503 0.01525 0.01545 0.01703 0.01830 0.01961 0.02102 0.02259 0.02321 0.02468 0.02533 0.02709 0.02780 0.03316 0.03361 0.04431 0.05263 0.06931 0.07095 0.07468 0.08181 0.09087 0.09506 0.12229 0.14361 0.19828 0.24890 0.40628 0.45143 0.45814 0.46045 0.46314 0.47782 0.48650 0.49147 0.49451 0.54126 0.54228 0.54311 0.54338 0.54413 0.84497 1.19205 3.13862 Angle between quadratic step and forces= 81.10 degrees. 1 2 3 0.00175611 0.00001945 0.00000000 0.00000693 0.00000259 0.00000259 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.83559 1.85634 3.08810 3.34049 1.81600 1.85466 1.81738 3.31983 3.40241 1.89621 1.81682 1.86018 3.28840 1.81671 1.86278 1.83864 1.83836 3.26150 1.86696 1.81571 1.85652 1.79431 1.96197 1.85118 1.74615 2.08281 2.79787 1.79848 2.18469 1.87427 2.12557 1.90287 1.85734 1.87424 2.80315 1.81144 1.90085 1.93692 1.86204 2.18433 1.86033 3.01648 2.90328 2.95680 3.00370 3.19533 3.10164 3.10573 3.15305 -0.65371 -3.01101 -2.60230 1.32358 1.19164 -0.97229 3.10289 0.93896 2.06584 -0.11000 0.19530 -1.81108 0.82231 2.96183 -0.14392 -2.29990 -2.42911 1.69809 3.09301 1.12088 -2.80549 -0.83355 1.52327 -0.00003 -0.00000 -0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00005 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00000 0.00005 -0.00002 0.00009 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00000 -0.00002 0.00000 0.00002 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 -0.00005 -0.00004 0.00006 -0.00050 -0.00005 -0.00011 -0.00004 -0.00072 0.00077 -0.00006 -0.00002 0.00008 -0.00057 -0.00002 0.00003 -0.00001 -0.00004 -0.00068 0.00006 0.00001 0.00003 -0.00043 -0.00071 0.00013 0.00084 0.00161 -0.00034 0.00005 0.00014 0.00010 0.00223 0.00180 0.00017 0.00010 -0.00111 -0.00001 0.00001 0.00116 -0.00227 -0.00343 -0.00010 -0.00016 -0.00008 0.00024 0.00039 0.00057 -0.00037 0.00090 0.00009 0.00096 0.00056 0.00145 0.00105 0.00640 0.00222 0.00559 0.00141 0.00598 0.00372 -0.00509 -0.00657 -0.00307 -0.00278 -0.00155 0.00416 -0.00623 -0.00053 0.00415 0.00127 -0.00493 0.00064 -0.00555 -0.00005 -0.00004 0.00006 -0.00050 -0.00005 -0.00011 -0.00004 -0.00072 0.00077 -0.00006 -0.00002 0.00008 -0.00057 -0.00002 0.00003 -0.00001 -0.00004 -0.00068 0.00006 0.00001 0.00003 -0.00043 -0.00071 0.00012 0.00084 0.00161 -0.00034 0.00005 0.00014 0.00010 0.00222 0.00180 0.00017 0.00010 -0.00111 -0.00001 0.00001 0.00116 -0.00228 -0.00344 -0.00011 -0.00016 -0.00008 0.00024 0.00039 0.00057 -0.00037 0.00090 0.00009 0.00096 0.00056 0.00145 0.00105 0.00640 0.00222 0.00559 0.00141 0.00598 0.00372 -0.00509 -0.00657 -0.00307 -0.00278 -0.00154 0.00415 -0.00623 -0.00053 0.00415 0.00127 -0.00493 0.00064 -0.00555 1.83554 1.85630 3.08815 3.33998 1.81594 1.85455 1.81734 3.31911 3.40318 1.89615 1.81679 1.86026 3.28783 1.81669 1.86281 1.83863 1.83832 3.26082 1.86702 1.81572 1.85655 1.79389 1.96127 1.85130 1.74699 2.08441 2.79753 1.79852 2.18483 1.87436 2.12779 1.90467 1.85751 1.87435 2.80204 1.81143 1.90086 1.93808 1.85977 2.18089 1.86021 3.01632 2.90320 2.95704 3.00409 3.19590 3.10128 3.10663 3.15313 -0.65275 -3.01044 -2.60086 1.32463 1.19804 -0.97007 3.10848 0.94037 2.07182 -0.10628 0.19021 -1.81766 0.81924 2.95904 -0.14546 -2.29575 -2.43534 1.69755 3.09715 1.12215 -2.81041 -0.83290 1.51772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000024 0.005645 0.001756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.041436e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.1311135876 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) -0.0175943188 0.000000 0.971351 0.000000 0.982333 1.564091 0.000000 3.379549 3.681635 2.416178 0.000000 3.859431 3.479522 4.692642 6.944675 0.000000 3.360957 3.200616 4.154506 6.432705 0.981443 0.000000 2.619510 2.912222 3.144463 5.269874 2.744514 1.800477 0.000000 1.634151 2.077902 2.204436 4.457394 3.055051 2.250371 1.003429 0.000000 4.698088 4.308815 5.470535 7.644375 0.961714 1.552579 3.227175 3.740554 0.000000 3.160789 3.656317 3.600918 5.618008 3.462077 2.482007 0.961417 1.583594 3.877847 0.000000 2.744205 3.150739 1.767711 0.960984 6.211123 5.629087 4.365729 3.600663 6.882475 4.689367 0.000000 3.168466 3.404488 2.286550 1.557946 6.168990 5.601489 4.351857 3.744735 6.733763 4.739973 0.984364 0.000000 2.877817 1.977599 3.395615 5.142246 2.706464 2.930461 3.522370 3.176029 3.303353 4.466357 4.655044 4.558857 0.000000 3.616491 2.658249 4.091572 5.628514 3.291896 3.710925 4.468706 4.101638 3.819216 5.408651 5.272304 5.186550 0.961362 0.000000 3.148459 2.401719 3.850012 5.853994 1.756779 2.156636 3.189481 3.046106 2.380474 4.112655 5.270322 5.201507 0.985743 1.569155 0.000000 3.563603 3.261697 3.600982 4.830084 3.723434 3.348485 2.881633 3.004910 3.888904 3.643969 4.090055 3.503740 2.873783 3.637723 3.100263 0.000000 3.241435 2.702855 3.408431 4.798276 3.285463 3.110437 3.034455 2.980476 3.562377 3.928088 4.147839 3.689218 1.944996 2.667766 2.296143 0.972964 0.000000 3.177324 3.074727 3.341797 4.901337 3.278248 2.694163 1.957587 2.243365 3.500462 2.682015 4.052502 3.620341 3.031246 3.924295 3.036911 0.972820 1.531079 0.000000 4.172664 4.142728 3.537192 3.178514 6.157900 5.665597 4.592450 4.302859 6.501905 5.081845 2.713384 1.740146 4.589007 5.187162 5.209308 2.707860 3.136868 3.167793 0.000000 3.823725 3.695876 3.399863 3.706662 5.277255 4.814430 3.886119 3.720093 5.562909 4.467091 3.088379 2.234160 3.883172 4.542115 4.409904 1.725913 2.239176 2.264359 0.987955 0.000000 4.975418 5.015079 4.340041 3.848923 6.770348 6.228780 5.063986 4.907627 7.025722 5.445017 3.391712 2.424174 5.415960 6.036076 5.966695 3.178055 3.792123 3.597913 0.960832 1.562462 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:.0915,-1.7861,.243;-.2382,-1.2541,.9858;1.0681,-1.6806,.2388;3.4232,-1.5724,.7679;-3.2666,.0888,-.0785;-2.6494,-.147,-.8043;-1.113,-.4801,-1.6819;-.6169,-1.0813,-1.05;-3.7268,.8821,-.3678;-1.0492,-.8695,-2.5586;2.7869,-1.2896,.1056;2.8884,-.3141,.0209;-1.2889,.2298,1.7637;-1.5084,.3389,2.6933;-2.1373,.1898,1.2634;.0651,1.7399,-.2722;-.3274,1.4129,.5558;-.2842,1.135,-.9492;2.7462,1.4178,-.071;1.7833,1.6188,-.1628;3.2049,1.9778,-.7028; 1.6793255 0.7834946 0.7123817 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.81D-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 -535.323233822040 -535.323233822 1 5.336088134601e+02 -2.034779489734e+03 5.817339231834e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068021. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.09D+01 1.17D+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= 1.57D+00 1.84D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.23D-02 1.54D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.39D-05 6.92D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 3.74D-08 1.73D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 2.42D-11 4.66D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.50D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.641 -1.127 58.434 0.623 -0.479 59.286 73.555 -1.615 68.372 0.529 -0.696 72.785 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1618.200S Mon Apr 24 09:20:18 2023 -19.14246 -19.13659 -19.13655 -19.11996 -19.11873 -19.11720 -19.11031 -1.03854 -1.02617 -1.02093 -1.01566 -1.00902 -0.99773 -0.99271 -0.56645 -0.55359 -0.54259 -0.54055 -0.53010 -0.52512 -0.52251 -0.44669 -0.42290 -0.41579 -0.40816 -0.38449 -0.38142 -0.36205 -0.34026 -0.33582 -0.33159 -0.32032 -0.31588 -0.31223 -0.30914 -0.00278 0.02654 0.03139 0.04877 0.05438 0.09067 0.09602 0.10702 0.11714 0.12789 0.13213 0.13757 0.14134 0.15377 0.16603 0.17270 0.18058 0.19022 0.19937 0.20327 0.20835 0.21588 0.22045 0.22433 0.22641 0.24433 0.25224 0.25506 0.25886 0.27098 0.27931 0.28529 0.29271 0.29773 0.31361 0.31535 0.33511 0.35156 0.38144 0.41680 0.44331 0.49275 0.49486 0.50365 0.50938 0.52414 0.54392 0.55040 0.57218 0.57535 0.57981 0.59483 0.60812 0.61697 0.62530 0.65935 0.91766 0.92743 0.94279 0.95876 0.96960 0.97720 0.98689 0.99592 1.00595 1.01250 1.03205 1.03867 1.04767 1.05182 1.07188 1.07863 1.08788 1.09188 1.09941 1.12267 1.13053 1.20851 1.23394 1.24570 1.26486 1.28002 1.29319 1.30283 1.31171 1.32566 1.34625 1.35804 1.36807 1.38087 1.39542 1.41015 1.42081 1.45410 1.47177 1.48290 1.51275 1.54767 1.57119 1.57511 1.61034 1.61931 1.64211 1.66996 1.69980 1.72183 1.72885 1.74663 1.77760 1.79635 1.84144 1.85635 2.00198 2.02088 2.02559 2.03230 2.04290 2.14786 2.20186 2.25137 2.29221 2.30424 2.31768 2.32757 2.36760 2.40007 2.46352 2.47765 2.49495 2.49840 2.50449 2.61252 2.63831 2.66995 2.69038 2.70162 2.75045 2.77861 2.79290 2.82552 3.06069 3.06850 3.10472 3.10721 3.11198 3.12028 3.12882 3.14322 3.14556 3.16265 3.16788 3.18015 3.18461 3.21565 3.29998 3.30336 3.31223 3.31425 3.31654 3.33721 3.40276 3.66527 3.67070 3.69251 3.70676 3.71815 3.74489 3.77298 3.88966 3.89726 3.90399 3.91655 3.92853 3.93273 3.94619 4.96824 4.97341 4.98099 4.99427 5.00301 5.01745 5.05300 5.35791 5.38602 5.39039 5.39678 5.41269 5.43486 5.48599 5.62504 5.64363 5.65557 5.66883 5.67649 5.69562 5.72235 49.85936 49.87740 49.88161 49.89790 49.91981 49.93877 49.96479 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 -0.657795 0.315110 0.418255 0.271561 -0.623037 0.360654 -0.736114 0.369306 0.263655 0.308180 -0.697638 0.412488 -0.718936 0.311720 0.380269 -0.620599 0.325832 0.332087 -0.699913 0.411676 0.273238 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 0.075569 0.001272 -0.058628 -0.013589 -0.026947 0.037321 -0.014998 0.00000 -2.67826848e-01 5.30804755e-01 -3.95835537e-02 6.76407079e+01 -1.12738336e+00 5.84342103e+01 6.23129789e-01 -4.78628751e-01 5.92856489e+01 -0.0014 -0.0009 -0.0006 1.1144 2.4187 5.2056 43.6740 48.7307 52.4327 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 43.6735 48.7305 52.4321 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3768,.6863,-1.6355;.0943,-.1628,-1.6085;.2902,1.3794,-1.4365;2.2173,2.8349,-1.3616;-2.1484,-2.4503,-.2504;-2.3218,-1.5163,-.0039;-2.0342,.2274,.3405;-1.4826,.5251,-.4431;-2.3785,-2.9763,.5212;-2.7215,.8861,.4747;1.4471,2.579,-.8471;1.7826,2.2955,.0338;.4404,-1.9658,-.8734;.9685,-2.6528,-1.2896;-.4655,-2.3308,-.7399;.4378,-.5275,1.6145;.6379,-1.1122,.8631;-.454,-.1929,1.4168;2.2087,1.5194,1.5319;1.588,.759,1.644;2.2635,1.9569,2.3856; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3768,.6863,-1.6355;.0943,-.1628,-1.6085;.2902,1.3794,-1.4365;2.2173,2.8349,-1.3616;-2.1484,-2.4503,-.2504;-2.3218,-1.5163,-.0039;-2.0342,.2274,.3405;-1.4826,.5251,-.4431;-2.3785,-2.9763,.5212;-2.7215,.8861,.4747;1.4471,2.579,-.8471;1.7826,2.2955,.0338;.4404,-1.9658,-.8734;.9685,-2.6528,-1.2896;-.4655,-2.3308,-.7399;.4378,-.5275,1.6145;.6379,-1.1122,.8631;-.454,-.1929,1.4168;2.2087,1.5194,1.5319;1.588,.759,1.644;2.2635,1.9569,2.3856; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF48 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.1311135876 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) -0.0175943188 0.000000 0.971351 0.000000 0.982333 1.564091 0.000000 3.379549 3.681635 2.416178 0.000000 3.859431 3.479522 4.692642 6.944675 0.000000 3.360957 3.200616 4.154506 6.432705 0.981443 0.000000 2.619510 2.912222 3.144463 5.269874 2.744514 1.800477 0.000000 1.634151 2.077902 2.204436 4.457394 3.055051 2.250371 1.003429 0.000000 4.698088 4.308815 5.470535 7.644375 0.961714 1.552579 3.227175 3.740554 0.000000 3.160789 3.656317 3.600918 5.618008 3.462077 2.482007 0.961417 1.583594 3.877847 0.000000 2.744205 3.150739 1.767711 0.960984 6.211123 5.629087 4.365729 3.600663 6.882475 4.689367 0.000000 3.168466 3.404488 2.286550 1.557946 6.168990 5.601489 4.351857 3.744735 6.733763 4.739973 0.984364 0.000000 2.877817 1.977599 3.395615 5.142246 2.706464 2.930461 3.522370 3.176029 3.303353 4.466357 4.655044 4.558857 0.000000 3.616491 2.658249 4.091572 5.628514 3.291896 3.710925 4.468706 4.101638 3.819216 5.408651 5.272304 5.186550 0.961362 0.000000 3.148459 2.401719 3.850012 5.853994 1.756779 2.156636 3.189481 3.046106 2.380474 4.112655 5.270322 5.201507 0.985743 1.569155 0.000000 3.563603 3.261697 3.600982 4.830084 3.723434 3.348485 2.881633 3.004910 3.888904 3.643969 4.090055 3.503740 2.873783 3.637723 3.100263 0.000000 3.241435 2.702855 3.408431 4.798276 3.285463 3.110437 3.034455 2.980476 3.562377 3.928088 4.147839 3.689218 1.944996 2.667766 2.296143 0.972964 0.000000 3.177324 3.074727 3.341797 4.901337 3.278248 2.694163 1.957587 2.243365 3.500462 2.682015 4.052502 3.620341 3.031246 3.924295 3.036911 0.972820 1.531079 0.000000 4.172664 4.142728 3.537192 3.178514 6.157900 5.665597 4.592450 4.302859 6.501905 5.081845 2.713384 1.740146 4.589007 5.187162 5.209308 2.707860 3.136868 3.167793 0.000000 3.823725 3.695876 3.399863 3.706662 5.277255 4.814430 3.886119 3.720093 5.562909 4.467091 3.088379 2.234160 3.883172 4.542115 4.409904 1.725913 2.239176 2.264359 0.987955 0.000000 4.975418 5.015079 4.340041 3.848923 6.770348 6.228780 5.063986 4.907627 7.025722 5.445017 3.391712 2.424174 5.415960 6.036076 5.966695 3.178055 3.792123 3.597913 0.960832 1.562462 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:.0915,-1.7861,.243;-.2382,-1.2541,.9858;1.0681,-1.6806,.2388;3.4232,-1.5724,.7679;-3.2666,.0888,-.0785;-2.6494,-.147,-.8043;-1.113,-.4801,-1.6819;-.6169,-1.0813,-1.05;-3.7268,.8821,-.3678;-1.0492,-.8695,-2.5586;2.7869,-1.2896,.1056;2.8884,-.3141,.0209;-1.2889,.2298,1.7637;-1.5084,.3389,2.6933;-2.1373,.1898,1.2634;.0651,1.7399,-.2722;-.3274,1.4129,.5558;-.2842,1.135,-.9492;2.7462,1.4178,-.071;1.7833,1.6188,-.1628;3.2049,1.9778,-.7028; 1.6793255 0.7834946 0.7123817 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.81D-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 -535.323233822044 -535.323233822 1 5.336088092790e+02 -2.034779488452e+03 5.817339260816e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT39.400S Mon Apr 24 09:20:23 2023 -19.14246 -19.13659 -19.13655 -19.11996 -19.11873 -19.11720 -19.11031 -1.03854 -1.02617 -1.02093 -1.01566 -1.00902 -0.99773 -0.99271 -0.56645 -0.55359 -0.54259 -0.54055 -0.53010 -0.52512 -0.52251 -0.44669 -0.42290 -0.41579 -0.40816 -0.38449 -0.38142 -0.36205 -0.34026 -0.33582 -0.33159 -0.32032 -0.31588 -0.31223 -0.30914 -0.00278 0.02654 0.03139 0.04877 0.05438 0.09067 0.09602 0.10702 0.11714 0.12789 0.13213 0.13757 0.14134 0.15377 0.16603 0.17270 0.18058 0.19022 0.19937 0.20327 0.20835 0.21588 0.22045 0.22433 0.22641 0.24433 0.25224 0.25506 0.25886 0.27098 0.27931 0.28529 0.29271 0.29773 0.31361 0.31535 0.33511 0.35156 0.38144 0.41680 0.44331 0.49275 0.49486 0.50365 0.50938 0.52414 0.54392 0.55040 0.57218 0.57535 0.57981 0.59483 0.60812 0.61697 0.62530 0.65935 0.91766 0.92743 0.94279 0.95876 0.96960 0.97720 0.98689 0.99592 1.00595 1.01250 1.03205 1.03867 1.04767 1.05182 1.07188 1.07863 1.08788 1.09188 1.09941 1.12267 1.13053 1.20851 1.23394 1.24570 1.26486 1.28002 1.29319 1.30283 1.31171 1.32566 1.34625 1.35804 1.36807 1.38087 1.39542 1.41015 1.42081 1.45410 1.47177 1.48290 1.51275 1.54767 1.57119 1.57511 1.61034 1.61931 1.64211 1.66996 1.69980 1.72183 1.72885 1.74663 1.77760 1.79635 1.84144 1.85635 2.00198 2.02088 2.02559 2.03230 2.04290 2.14786 2.20186 2.25137 2.29221 2.30424 2.31768 2.32757 2.36760 2.40007 2.46352 2.47765 2.49495 2.49840 2.50449 2.61252 2.63831 2.66995 2.69038 2.70162 2.75045 2.77861 2.79290 2.82552 3.06069 3.06850 3.10472 3.10721 3.11198 3.12028 3.12882 3.14322 3.14556 3.16265 3.16788 3.18015 3.18461 3.21565 3.29998 3.30336 3.31223 3.31425 3.31654 3.33721 3.40276 3.66527 3.67070 3.69251 3.70676 3.71815 3.74489 3.77298 3.88966 3.89726 3.90399 3.91655 3.92853 3.93273 3.94619 4.96824 4.97341 4.98099 4.99427 5.00301 5.01745 5.05300 5.35791 5.38602 5.39039 5.39678 5.41269 5.43486 5.48599 5.62504 5.64363 5.65557 5.66883 5.67649 5.69562 5.72235 49.85936 49.87740 49.88161 49.89790 49.91981 49.93877 49.96479 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 -0.657795 0.315110 0.418255 0.271561 -0.623037 0.360654 -0.736114 0.369306 0.263655 0.308180 -0.697638 0.412488 -0.718936 0.311720 0.380269 -0.620599 0.325832 0.332087 -0.699913 0.411676 0.273238 -0.00000 -0.6807 1.3492 -0.1006 1.5145 -39.8173 -53.2665 -34.2943 -4.1183 0.5383 -1.0110 2.6421 -10.8071 8.1651 -4.1183 0.5383 -1.0110 18.8349 7.0458 4.0286 5.6645 24.1348 0.0109 -14.5579 -4.1412 -4.4033 -18.6358 -1095.2811 -508.9479 -187.1306 -89.2461 32.5900 10.0142 -5.8396 -17.9974 26.4868 -229.5449 -216.3729 -115.0171 -60.8843 -0.8264 0.3006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3232338 RMSD=1.566e-09 Dipole=-0.0228728,-0.4006824,0.440434 Quadrupole=1.425185,2.6119195,-4.0371045,0.4138281,-6.5041082,2.77198 PG=C01 [X(H14O7)] 0 -0.376786616 0.6862587136 -1.6354820486 0 0.0943174364 -0.1627722483 -1.6084646639 0 0.2902082452 1.3794484409 -1.4365262759 0 2.2173492951 2.8349294072 -1.3615735046 0 -2.1484382306 -2.4503086328 -0.2504165577 0 -2.3217667974 -1.5162680302 -0.00392991 0 -2.0341798282 0.2274082033 0.3404577053 0 -1.4825532022 0.5250572965 -0.4431131133 0 -2.3785098821 -2.9762523252 0.5211689938 0 -2.7214890286 0.8861182863 0.4747346096 0 1.447084942 2.5790300153 -0.8470846174 0 1.7825736777 2.2955089477 0.0338446619 0 0.4403919938 -1.9657811495 -0.8734221104 0 0.9685424018 -2.6528273982 -1.2896447492 0 -0.4654764201 -2.3308498321 -0.7399470888 0 0.4378048167 -0.527474136 1.6145276622 0 0.637940662 -1.1122075711 0.8630676251 0 -0.4540039497 -0.1928538586 1.4168265893 0 2.208669544 1.5194067419 1.5319147913 0 1.5879720642 0.7590016694 1.6440459679 0 2.2635080818 1.9569389622 2.3855873189 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3768,.6863,-1.6355;.0943,-.1628,-1.6085;.2902,1.3794,-1.4365;2.2173,2.8349,-1.3616;-2.1484,-2.4503,-.2504;-2.3218,-1.5163,-.0039;-2.0342,.2274,.3405;-1.4826,.5251,-.4431;-2.3785,-2.9763,.5212;-2.7215,.8861,.4747;1.4471,2.579,-.8471;1.7826,2.2955,.0338;.4404,-1.9658,-.8734;.9685,-2.6528,-1.2896;-.4655,-2.3308,-.7399;.4378,-.5275,1.6145;.6379,-1.1122,.8631;-.454,-.1929,1.4168;2.2087,1.5194,1.5319;1.588,.759,1.644;2.2635,1.9569,2.3856; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF48 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.1311135876 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) -0.0175943188 0.000000 0.971351 0.000000 0.982333 1.564091 0.000000 3.379549 3.681635 2.416178 0.000000 3.859431 3.479522 4.692642 6.944675 0.000000 3.360957 3.200616 4.154506 6.432705 0.981443 0.000000 2.619510 2.912222 3.144463 5.269874 2.744514 1.800477 0.000000 1.634151 2.077902 2.204436 4.457394 3.055051 2.250371 1.003429 0.000000 4.698088 4.308815 5.470535 7.644375 0.961714 1.552579 3.227175 3.740554 0.000000 3.160789 3.656317 3.600918 5.618008 3.462077 2.482007 0.961417 1.583594 3.877847 0.000000 2.744205 3.150739 1.767711 0.960984 6.211123 5.629087 4.365729 3.600663 6.882475 4.689367 0.000000 3.168466 3.404488 2.286550 1.557946 6.168990 5.601489 4.351857 3.744735 6.733763 4.739973 0.984364 0.000000 2.877817 1.977599 3.395615 5.142246 2.706464 2.930461 3.522370 3.176029 3.303353 4.466357 4.655044 4.558857 0.000000 3.616491 2.658249 4.091572 5.628514 3.291896 3.710925 4.468706 4.101638 3.819216 5.408651 5.272304 5.186550 0.961362 0.000000 3.148459 2.401719 3.850012 5.853994 1.756779 2.156636 3.189481 3.046106 2.380474 4.112655 5.270322 5.201507 0.985743 1.569155 0.000000 3.563603 3.261697 3.600982 4.830084 3.723434 3.348485 2.881633 3.004910 3.888904 3.643969 4.090055 3.503740 2.873783 3.637723 3.100263 0.000000 3.241435 2.702855 3.408431 4.798276 3.285463 3.110437 3.034455 2.980476 3.562377 3.928088 4.147839 3.689218 1.944996 2.667766 2.296143 0.972964 0.000000 3.177324 3.074727 3.341797 4.901337 3.278248 2.694163 1.957587 2.243365 3.500462 2.682015 4.052502 3.620341 3.031246 3.924295 3.036911 0.972820 1.531079 0.000000 4.172664 4.142728 3.537192 3.178514 6.157900 5.665597 4.592450 4.302859 6.501905 5.081845 2.713384 1.740146 4.589007 5.187162 5.209308 2.707860 3.136868 3.167793 0.000000 3.823725 3.695876 3.399863 3.706662 5.277255 4.814430 3.886119 3.720093 5.562909 4.467091 3.088379 2.234160 3.883172 4.542115 4.409904 1.725913 2.239176 2.264359 0.987955 0.000000 4.975418 5.015079 4.340041 3.848923 6.770348 6.228780 5.063986 4.907627 7.025722 5.445017 3.391712 2.424174 5.415960 6.036076 5.966695 3.178055 3.792123 3.597913 0.960832 1.562462 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:.0915,-1.7861,.243;-.2382,-1.2541,.9858;1.0681,-1.6806,.2388;3.4232,-1.5724,.7679;-3.2666,.0888,-.0785;-2.6494,-.147,-.8043;-1.113,-.4801,-1.6819;-.6169,-1.0813,-1.05;-3.7268,.8821,-.3678;-1.0492,-.8695,-2.5586;2.7869,-1.2896,.1056;2.8884,-.3141,.0209;-1.2889,.2298,1.7637;-1.5084,.3389,2.6933;-2.1373,.1898,1.2634;.0651,1.7399,-.2722;-.3274,1.4129,.5558;-.2842,1.135,-.9492;2.7462,1.4178,-.071;1.7833,1.6188,-.1628;3.2049,1.9778,-.7028; 1.6793255 0.7834946 0.7123817 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.81D-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 -535.323233822044 -535.323233822 1 5.336088092790e+02 -2.034779488452e+03 5.817339260816e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.4910 165.51 0.0601 0.000 35 36 0.69172 -535.047945784 2 Singlet-A 7.5915 163.32 0.0120 0.000 32 36 0.15005 33 36 -0.26933 34 36 0.60851 34 37 -0.10495 3 Singlet-A 7.7128 160.75 0.0206 0.000 32 36 -0.19706 33 36 0.56223 33 37 -0.16126 34 36 0.25070 34 37 -0.19158 4 Singlet-A 7.8372 158.20 0.0409 0.000 32 36 0.58637 32 37 -0.20548 33 36 0.21831 33 37 -0.14334 5 Singlet-A 7.8968 157.01 0.0244 0.000 31 36 0.65635 31 37 0.16960 6 Singlet-A 8.0702 153.63 0.0683 0.000 29 36 -0.27759 30 36 0.58748 30 38 -0.19043 7 Singlet-A 8.1299 152.50 0.1219 0.000 29 36 0.58788 29 37 0.11164 29 38 0.13810 30 36 0.27374 31 38 -0.12308 8 Singlet-A 8.2702 149.92 0.0067 0.000 33 36 0.17025 33 37 0.24604 33 40 -0.17305 34 36 0.22365 34 37 0.51078 34 40 -0.10257 9 Singlet-A 8.3462 148.55 0.0135 0.000 32 36 -0.21400 32 37 -0.20596 33 36 -0.14452 33 37 -0.29385 34 37 0.15000 34 40 0.16757 35 37 0.46233 10 Singlet-A 8.4326 147.03 0.0163 0.000 32 36 0.11780 32 37 0.20793 33 37 0.33029 34 37 -0.12155 35 37 0.50652 35 38 0.14106 11 Singlet-A 8.4480 146.76 0.0083 0.000 33 38 0.11433 35 38 0.66508 12 Singlet-A 8.5843 144.43 0.0182 0.000 32 37 0.44971 33 37 -0.28061 33 38 -0.14697 34 37 0.24597 34 38 0.28644 13 Singlet-A 8.6325 143.62 0.0108 0.000 30 36 0.11438 32 37 -0.27093 32 38 0.20173 33 37 0.17201 33 38 -0.26410 34 37 -0.10729 34 38 0.48060 14 Singlet-A 8.7998 140.89 0.0015 0.000 28 36 0.10609 32 38 -0.11138 33 38 0.55486 34 38 0.35109 15 Singlet-A 8.8676 139.82 0.0080 0.000 28 36 0.43251 29 36 -0.10421 31 36 -0.10882 31 37 0.21171 31 38 -0.29456 31 39 0.23830 33 38 -0.13800 35 39 -0.12038 16 Singlet-A 8.9165 139.05 0.0031 0.000 28 36 -0.32125 30 38 0.18973 31 36 -0.16114 31 37 0.34534 31 39 0.21679 34 40 0.15275 35 39 -0.18975 17 Singlet-A 8.9303 138.84 0.0052 0.000 28 36 0.10787 30 36 0.15712 30 37 0.13801 30 38 0.43816 30 39 0.18394 32 38 0.22702 32 40 0.11792 34 38 -0.14989 34 39 0.19163 34 40 -0.19682 18 Singlet-A 8.9541 138.47 0.0116 0.000 28 36 0.12657 29 36 0.16217 29 37 -0.10524 29 38 -0.26131 29 39 0.11185 30 38 -0.13367 31 36 -0.10134 31 37 0.27427 31 38 0.40265 32 38 0.14677 34 40 -0.17818 19 Singlet-A 8.9762 138.13 0.0026 0.000 28 36 0.26678 31 37 -0.11456 31 38 0.10094 31 39 -0.10290 32 37 0.15735 32 38 0.30472 32 40 -0.11575 33 37 0.17276 34 39 -0.14974 34 40 0.38214 35 39 -0.11473 20 Singlet-A 8.9794 138.08 0.0041 0.000 28 36 -0.15393 29 38 0.12250 30 38 -0.24156 30 39 -0.10681 31 38 -0.20123 32 38 0.48217 32 40 0.11984 33 38 0.15179 33 40 0.10376 35 39 0.12322 PT1594.300S Mon Apr 24 09:23:44 2023 -19.14246 -19.13659 -19.13655 -19.11996 -19.11873 -19.11720 -19.11031 -1.03854 -1.02617 -1.02093 -1.01566 -1.00902 -0.99773 -0.99271 -0.56645 -0.55359 -0.54259 -0.54055 -0.53010 -0.52512 -0.52251 -0.44669 -0.42290 -0.41579 -0.40816 -0.38449 -0.38142 -0.36205 -0.34026 -0.33582 -0.33159 -0.32032 -0.31588 -0.31223 -0.30914 -0.00278 0.02654 0.03139 0.04877 0.05438 0.09067 0.09602 0.10702 0.11714 0.12789 0.13213 0.13757 0.14134 0.15377 0.16603 0.17270 0.18058 0.19022 0.19937 0.20327 0.20835 0.21588 0.22045 0.22433 0.22641 0.24433 0.25224 0.25506 0.25886 0.27098 0.27931 0.28529 0.29271 0.29773 0.31361 0.31535 0.33511 0.35156 0.38144 0.41680 0.44331 0.49275 0.49486 0.50365 0.50938 0.52414 0.54392 0.55040 0.57218 0.57535 0.57981 0.59483 0.60812 0.61697 0.62530 0.65935 0.91766 0.92743 0.94279 0.95876 0.96960 0.97720 0.98689 0.99592 1.00595 1.01250 1.03205 1.03867 1.04767 1.05182 1.07188 1.07863 1.08788 1.09188 1.09941 1.12267 1.13053 1.20851 1.23394 1.24570 1.26486 1.28002 1.29319 1.30283 1.31171 1.32566 1.34625 1.35804 1.36807 1.38087 1.39542 1.41015 1.42081 1.45410 1.47177 1.48290 1.51275 1.54767 1.57119 1.57511 1.61034 1.61931 1.64211 1.66996 1.69980 1.72183 1.72885 1.74663 1.77760 1.79635 1.84144 1.85635 2.00198 2.02088 2.02559 2.03230 2.04290 2.14786 2.20186 2.25137 2.29221 2.30424 2.31768 2.32757 2.36760 2.40007 2.46352 2.47765 2.49495 2.49840 2.50449 2.61252 2.63831 2.66995 2.69038 2.70162 2.75045 2.77861 2.79290 2.82552 3.06069 3.06850 3.10472 3.10721 3.11198 3.12028 3.12882 3.14322 3.14556 3.16265 3.16788 3.18015 3.18461 3.21565 3.29998 3.30336 3.31223 3.31425 3.31654 3.33721 3.40276 3.66527 3.67070 3.69251 3.70676 3.71815 3.74489 3.77298 3.88966 3.89726 3.90399 3.91655 3.92853 3.93273 3.94619 4.96824 4.97341 4.98099 4.99427 5.00301 5.01745 5.05300 5.35791 5.38602 5.39039 5.39678 5.41269 5.43486 5.48599 5.62504 5.64363 5.65557 5.66883 5.67649 5.69562 5.72235 49.85936 49.87740 49.88161 49.89790 49.91981 49.93877 49.96479 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 -0.657795 0.315110 0.418255 0.271561 -0.623037 0.360654 -0.736114 0.369306 0.263655 0.308180 -0.697638 0.412488 -0.718936 0.311720 0.380269 -0.620599 0.325832 0.332087 -0.699913 0.411676 0.273238 -0.00000 -0.6807 1.3492 -0.1006 1.5145 -39.8173 -53.2665 -34.2943 -4.1183 0.5383 -1.0110 2.6421 -10.8071 8.1651 -4.1183 0.5383 -1.0110 18.8349 7.0458 4.0286 5.6645 24.1348 0.0109 -14.5579 -4.1412 -4.4033 -18.6358 -1095.2811 -508.9479 -187.1306 -89.2461 32.5900 10.0142 -5.8396 -17.9974 26.4868 -229.5449 -216.3729 -115.0171 -60.8843 -0.8264 0.3006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3232338 RMSD=1.566e-09 PG=C01 [X(H14O7)] 0 -0.376786616 0.6862587136 -1.6354820486 0 0.0943174364 -0.1627722483 -1.6084646639 0 0.2902082452 1.3794484409 -1.4365262759 0 2.2173492951 2.8349294072 -1.3615735046 0 -2.1484382306 -2.4503086328 -0.2504165577 0 -2.3217667974 -1.5162680302 -0.00392991 0 -2.0341798282 0.2274082033 0.3404577053 0 -1.4825532022 0.5250572965 -0.4431131133 0 -2.3785098821 -2.9762523252 0.5211689938 0 -2.7214890286 0.8861182863 0.4747346096 0 1.447084942 2.5790300153 -0.8470846174 0 1.7825736777 2.2955089477 0.0338446619 0 0.4403919938 -1.9657811495 -0.8734221104 0 0.9685424018 -2.6528273982 -1.2896447492 0 -0.4654764201 -2.3308498321 -0.7399470888 0 0.4378048167 -0.527474136 1.6145276622 0 0.637940662 -1.1122075711 0.8630676251 0 -0.4540039497 -0.1928538586 1.4168265893 0 2.208669544 1.5194067419 1.5319147913 0 1.5879720642 0.7590016694 1.6440459679 0 2.2635080818 1.9569389622 2.3855873189 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3768,.6863,-1.6355;.0943,-.1628,-1.6085;.2902,1.3794,-1.4365;2.2173,2.8349,-1.3616;-2.1484,-2.4503,-.2504;-2.3218,-1.5163,-.0039;-2.0342,.2274,.3405;-1.4826,.5251,-.4431;-2.3785,-2.9763,.5212;-2.7215,.8861,.4747;1.4471,2.579,-.8471;1.7826,2.2955,.0338;.4404,-1.9658,-.8734;.9685,-2.6528,-1.2896;-.4655,-2.3308,-.7399;.4378,-.5275,1.6145;.6379,-1.1122,.8631;-.454,-.1929,1.4168;2.2087,1.5194,1.5319;1.588,.759,1.644;2.2635,1.9569,2.3856; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF48 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 384.1311135876 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) -0.0175943188 0.000000 0.971351 0.000000 0.982333 1.564091 0.000000 3.379549 3.681635 2.416178 0.000000 3.859431 3.479522 4.692642 6.944675 0.000000 3.360957 3.200616 4.154506 6.432705 0.981443 0.000000 2.619510 2.912222 3.144463 5.269874 2.744514 1.800477 0.000000 1.634151 2.077902 2.204436 4.457394 3.055051 2.250371 1.003429 0.000000 4.698088 4.308815 5.470535 7.644375 0.961714 1.552579 3.227175 3.740554 0.000000 3.160789 3.656317 3.600918 5.618008 3.462077 2.482007 0.961417 1.583594 3.877847 0.000000 2.744205 3.150739 1.767711 0.960984 6.211123 5.629087 4.365729 3.600663 6.882475 4.689367 0.000000 3.168466 3.404488 2.286550 1.557946 6.168990 5.601489 4.351857 3.744735 6.733763 4.739973 0.984364 0.000000 2.877817 1.977599 3.395615 5.142246 2.706464 2.930461 3.522370 3.176029 3.303353 4.466357 4.655044 4.558857 0.000000 3.616491 2.658249 4.091572 5.628514 3.291896 3.710925 4.468706 4.101638 3.819216 5.408651 5.272304 5.186550 0.961362 0.000000 3.148459 2.401719 3.850012 5.853994 1.756779 2.156636 3.189481 3.046106 2.380474 4.112655 5.270322 5.201507 0.985743 1.569155 0.000000 3.563603 3.261697 3.600982 4.830084 3.723434 3.348485 2.881633 3.004910 3.888904 3.643969 4.090055 3.503740 2.873783 3.637723 3.100263 0.000000 3.241435 2.702855 3.408431 4.798276 3.285463 3.110437 3.034455 2.980476 3.562377 3.928088 4.147839 3.689218 1.944996 2.667766 2.296143 0.972964 0.000000 3.177324 3.074727 3.341797 4.901337 3.278248 2.694163 1.957587 2.243365 3.500462 2.682015 4.052502 3.620341 3.031246 3.924295 3.036911 0.972820 1.531079 0.000000 4.172664 4.142728 3.537192 3.178514 6.157900 5.665597 4.592450 4.302859 6.501905 5.081845 2.713384 1.740146 4.589007 5.187162 5.209308 2.707860 3.136868 3.167793 0.000000 3.823725 3.695876 3.399863 3.706662 5.277255 4.814430 3.886119 3.720093 5.562909 4.467091 3.088379 2.234160 3.883172 4.542115 4.409904 1.725913 2.239176 2.264359 0.987955 0.000000 4.975418 5.015079 4.340041 3.848923 6.770348 6.228780 5.063986 4.907627 7.025722 5.445017 3.391712 2.424174 5.415960 6.036076 5.966695 3.178055 3.792123 3.597913 0.960832 1.562462 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:.0915,-1.7861,.243;-.2382,-1.2541,.9858;1.0681,-1.6806,.2388;3.4232,-1.5724,.7679;-3.2666,.0888,-.0785;-2.6494,-.147,-.8043;-1.113,-.4801,-1.6819;-.6169,-1.0813,-1.05;-3.7268,.8821,-.3678;-1.0492,-.8695,-2.5586;2.7869,-1.2896,.1056;2.8884,-.3141,.0209;-1.2889,.2298,1.7637;-1.5084,.3389,2.6933;-2.1373,.1898,1.2634;.0651,1.7399,-.2722;-.3274,1.4129,.5558;-.2842,1.135,-.9492;2.7462,1.4178,-.071;1.7833,1.6188,-.1628;3.2049,1.9778,-.7028; 1.6793255 0.7834946 0.7123817 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.71D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.328929315157 -535.344898690396 -0.015969375239 -535.345000294125 -0.000101603729 -535.345054228703 -0.000053934578 -535.345067596778 -0.000013368074 -535.345067779987 -0.000000183210 -535.345067831985 -0.000000051998 -535.345067835778 -0.000000003792 -535.345067835803 -0.000000000025 -535.345067836 9 5.335495991069e+02 -2.034849114211e+03 5.818409279998e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT479.500S Mon Apr 24 09:24:45 2023 -19.14085 -19.13578 -19.13492 -19.11905 -19.11813 -19.11633 -19.10989 -1.03614 -1.02369 -1.01875 -1.01351 -1.00706 -0.99558 -0.99086 -0.56389 -0.55092 -0.54031 -0.53835 -0.52813 -0.52320 -0.52071 -0.44594 -0.42250 -0.41468 -0.40808 -0.38434 -0.38122 -0.36227 -0.33942 -0.33486 -0.33119 -0.31988 -0.31564 -0.31217 -0.30914 -0.00327 0.02564 0.03025 0.04793 0.05327 0.08994 0.09506 0.10690 0.11676 0.12695 0.13153 0.13666 0.14096 0.15342 0.16495 0.17117 0.17992 0.18715 0.19488 0.20043 0.20545 0.21414 0.21842 0.22164 0.22397 0.23970 0.24770 0.25222 0.25764 0.26921 0.27610 0.28010 0.28899 0.29550 0.30706 0.30931 0.32446 0.34430 0.37223 0.40235 0.42915 0.46623 0.47447 0.48308 0.48613 0.49515 0.50488 0.51651 0.52179 0.53815 0.54406 0.54862 0.56277 0.57357 0.57649 0.59311 0.60160 0.61073 0.62398 0.63983 0.65010 0.66747 0.70278 0.72155 0.73461 0.75167 0.76037 0.77135 0.77594 0.78362 0.79378 0.81272 0.81961 0.83025 0.83493 0.84165 0.84693 0.85731 0.86689 0.88252 0.89386 0.92120 0.92360 0.93055 0.93482 0.94271 0.95497 0.96667 0.96897 0.98615 1.00304 1.01018 1.01390 1.02924 1.03623 1.05032 1.06256 1.07579 1.09012 1.10076 1.10532 1.10645 1.11542 1.12120 1.12524 1.14061 1.15759 1.17290 1.18102 1.19279 1.20895 1.21777 1.23133 1.24179 1.24650 1.27452 1.28066 1.29630 1.30861 1.32235 1.32744 1.34276 1.36475 1.37706 1.38722 1.39538 1.42067 1.44382 1.45688 1.47987 1.48523 1.50933 1.52006 1.54165 1.55186 1.55445 1.56334 1.58025 1.59399 1.61225 1.64263 1.68120 1.68857 1.71465 1.76932 1.78451 1.81462 1.83651 1.88600 1.91175 1.95148 1.99799 2.01914 2.03799 2.11756 2.14319 2.18487 2.19682 2.21177 2.24761 2.33771 2.64478 2.66921 2.70450 2.71813 2.72333 2.74663 2.77345 2.80311 2.80981 2.83675 2.88906 2.90960 2.94720 3.01391 3.07649 3.10119 3.13436 3.14490 3.16764 3.18516 3.19124 3.21636 3.25366 3.26566 3.28414 3.28642 3.30646 3.32486 3.34079 3.34219 3.36398 3.38524 3.40501 3.41499 3.42729 3.43742 3.44702 3.44876 3.46017 3.46841 3.48115 3.49454 3.50875 3.51967 3.53088 3.55437 3.57003 3.60251 3.61945 3.77271 3.77892 3.82159 3.83379 3.86402 3.88880 3.97948 3.99641 4.00201 4.01763 4.03675 4.05037 4.11213 4.12843 4.14014 4.15623 4.16648 4.17803 4.19156 4.24092 4.27838 4.31375 4.32290 4.33992 4.35345 4.36455 4.39814 4.41313 4.61726 4.62562 4.64096 4.64443 4.65596 4.70655 4.76608 4.81425 4.81954 4.83387 4.84307 4.86609 4.86860 4.89502 5.05318 5.06655 5.08883 5.09635 5.09866 5.11822 5.12095 5.14992 5.17071 5.17580 5.17788 5.18477 5.22065 5.23291 5.25769 5.26652 5.27070 5.27935 5.29615 5.31618 5.33652 5.35381 5.36680 5.37216 5.39659 5.40075 5.41119 5.42361 5.43281 5.46736 5.46998 5.48380 5.48649 5.49849 5.50279 5.53082 5.54891 5.55991 5.58303 5.58932 5.59622 5.60189 5.61387 5.61512 5.64274 5.68408 5.72025 5.73982 5.76003 5.76226 5.77953 5.79655 5.79719 5.82720 5.87511 5.90245 6.89860 6.93494 6.95140 6.97408 6.98745 6.99637 7.00821 7.02842 7.04098 7.04408 7.08181 7.08290 7.10012 7.13522 14.34124 14.34274 14.36060 14.36760 14.37568 14.38264 14.39746 14.40228 14.41502 14.41987 14.42397 14.44120 14.44323 14.44682 14.44807 14.45318 14.46517 14.47100 14.48428 14.50198 14.51231 14.65410 14.66631 14.66945 14.67126 14.68661 14.69047 14.71341 15.03452 15.05142 15.06244 15.06939 15.07347 15.07760 15.09767 49.99029 50.00428 50.01116 50.02194 50.03963 50.04875 50.06226 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 -0.712900 0.301514 0.448214 0.231056 -0.634326 0.389794 -0.706222 0.447504 0.226140 0.259521 -0.698689 0.455755 -0.654699 0.262535 0.407586 -0.651066 0.322654 0.318300 -0.716833 0.472878 0.231285 -0.00000 -0.6876 1.2441 -0.0882 1.4242 -39.6059 -52.4854 -34.4154 -3.9240 0.4750 -0.9099 2.5630 -10.3164 7.7535 -3.9240 0.4750 -0.9099 17.3567 6.3148 3.8808 5.7687 22.9622 0.5277 -13.9709 -3.8448 -4.4930 -17.6636 -1088.8177 -502.2610 -188.1659 -84.8697 30.0084 8.8027 -5.6460 -17.2304 26.0714 -228.3317 -217.1769 -115.1086 -58.9741 -0.9427 0.3582 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3450678 RMSD=9.089e-09 Dipole=-0.035182,-0.388118,0.4025991 Quadrupole=1.3546857,2.5388213,-3.8935071,0.3965991,-6.1684948,2.6477619 PG=C01 [X(H14O7)] 0 -0.376786616 0.6862587136 -1.6354820486 0 0.0943174364 -0.1627722483 -1.6084646639 0 0.2902082452 1.3794484409 -1.4365262759 0 2.2173492951 2.8349294072 -1.3615735046 0 -2.1484382306 -2.4503086328 -0.2504165577 0 -2.3217667974 -1.5162680302 -0.00392991 0 -2.0341798282 0.2274082033 0.3404577053 0 -1.4825532022 0.5250572965 -0.4431131133 0 -2.3785098821 -2.9762523252 0.5211689938 0 -2.7214890286 0.8861182863 0.4747346096 0 1.447084942 2.5790300153 -0.8470846174 0 1.7825736777 2.2955089477 0.0338446619 0 0.4403919938 -1.9657811495 -0.8734221104 0 0.9685424018 -2.6528273982 -1.2896447492 0 -0.4654764201 -2.3308498321 -0.7399470888 0 0.4378048167 -0.527474136 1.6145276622 0 0.637940662 -1.1122075711 0.8630676251 0 -0.4540039497 -0.1928538586 1.4168265893 0 2.208669544 1.5194067419 1.5319147913 0 1.5879720642 0.7590016694 1.6440459679 0 2.2635080818 1.9569389622 2.3855873189