Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF32 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:-.8058,1.176,-1.3543;-.3095,1.5627,-.5871;-1.2312,1.9143,-1.8011;3.2787,1.0607,-.5176;-.2279,-2.5879,-.1557;.2442,-2.4728,.675;-2.1644,-.6365,.1016;-3.1027,-.7054,-.1013;-.9955,-1.9877,-.0748;-1.7991,.0534,-.4996;2.7472,.4521,.0042;2.2367,-.0623,-.6624;1.1873,-.8582,-1.8108;.5299,-.1481,-1.8817;.7375,-1.5328,-1.2608;-.9498,.2452,2.4369;-1.554,.8253,2.9095;-1.4733,-.0976,1.6869;.5687,1.9488,.8043;1.388,1.4524,.5925;.0928,1.3833,1.4449; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071450/Gau-10200.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071450/" 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/ CONF32 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 2 4 5 5 5 7 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 8 9 10 18 12 20 13 14 15 17 18 21 20 21 0.9922 0.9621 1.7255 1.6901 0.9619 0.9624 0.9777 1.8074 0.9624 1.7953 0.9854 1.8115 0.9847 1.7872 1.7474 0.9703 0.9798 0.9618 0.9767 1.8347 0.9811 0.9781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 8 9 9 10 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 15 15 9 10 18 10 18 18 12 20 20 14 15 15 18 21 21 20 21 21 106.3215 99.121 118.3473 103.9044 101.2963 96.4006 124.0752 106.4315 125.2906 103.0382 93.5242 100.6147 104.4653 104.1609 96.9461 96.9835 102.7297 103.5211 104.6181 104.3913 96.154 98.0801 98.8809 104.7843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 5 1 11 5 7 11 16 1 5 1 11 5 7 11 16 2 9 10 12 15 18 20 21 2 9 10 12 15 18 20 21 19 7 7 13 13 16 19 19 19 7 7 13 13 16 19 19 5 4 15 2 2 2 5 10 5 4 15 2 2 2 5 10 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.2473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.0273 170.3468 173.8301 172.0881 169.9963 174.3461 171.5949 180.2261 181.6849 169.9811 180.2356 180.5534 185.2763 186.3578 179.5984 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 2 3 3 3 3 3 10 10 6 6 6 15 15 15 6 6 9 9 8 8 9 9 10 10 4 4 20 20 4 4 12 12 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 16 7 7 7 7 7 7 19 19 19 19 7 7 7 7 7 7 13 13 13 13 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 8 9 18 8 9 18 20 21 20 21 8 10 18 8 10 18 12 14 12 14 17 21 17 21 17 21 14 15 14 15 2 21 2 21 2 20 2 20 135.0549 -91.8299 2.3172 21.4939 154.6091 -111.2438 -132.0549 122.2451 104.5834 -1.1167 -136.0056 103.6903 2.6425 122.3051 2.001 -99.0468 -7.6687 -106.697 97.2965 -1.7318 -23.8923 -128.9699 -162.3988 92.5236 94.1614 -10.9162 -81.0258 173.9266 24.5111 -80.5365 88.4072 -171.6368 -17.6644 82.2917 -102.013 158.6122 4.0658 -95.309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 391.6611876500 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= 2.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 37 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00123 0.00173 0.00322 0.00333 0.00412 0.00437 0.00594 0.00656 0.00774 0.00971 0.01311 0.01460 0.01549 0.01781 0.01976 0.02590 0.02975 0.03542 0.04272 0.04825 0.05164 0.05172 0.05311 0.05502 0.05639 0.05757 0.06058 0.06120 0.06321 0.06621 0.06883 0.07340 0.07481 0.07774 0.08016 0.08386 0.08743 0.09504 0.10735 0.11374 0.12134 0.34520 0.45961 0.47237 0.49278 0.50023 0.50293 0.51211 0.51326 0.54855 0.54900 0.55029 0.55173 0.55374 0.55500 0.61862 -2.58363143e-07 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 A40 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 1.86858 1.82309 3.36930 3.32741 1.82356 1.82381 1.85477 3.46818 1.82409 3.40248 1.85971 3.42450 1.86344 3.44137 3.36032 1.84627 1.85297 1.82366 1.85384 3.47002 1.85461 1.85288 1.86508 1.76553 2.15352 1.83431 1.90757 1.65064 2.08997 1.85711 2.06627 1.82291 1.83383 1.74850 1.83661 1.94965 1.70404 1.70311 1.82385 1.81176 1.83562 1.92087 1.70522 1.71423 1.71581 1.83152 2.90052 3.00187 2.97159 3.01674 2.99397 2.97326 3.02291 2.99439 3.14449 3.04652 2.92080 3.19738 3.17913 3.26131 3.23060 3.15357 2.27311 -1.74277 0.10500 0.20938 2.47669 -1.95873 -2.27491 2.16562 1.72383 -0.11883 -2.09731 2.13568 0.32217 2.27094 0.22074 -1.59276 -0.32285 -2.06925 1.53955 -0.20685 -0.33594 -2.29051 -2.75489 1.57372 1.66521 -0.28937 -1.72076 2.71925 0.26935 -1.57383 1.69663 -2.85217 -0.20074 1.53364 -1.72461 2.82569 0.16539 -1.56749 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00018 0.00012 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00013 0.00001 -0.00013 0.00000 -0.00007 -0.00012 0.00000 0.00000 -0.00000 0.00001 -0.00012 -0.00000 0.00000 -0.00000 0.00007 -0.00000 0.00000 -0.00040 -0.00012 0.00021 0.00001 -0.00032 0.00021 -0.00002 -0.00007 0.00002 0.00012 0.00012 0.00010 0.00002 0.00000 -0.00000 -0.00014 0.00005 -0.00005 -0.00008 0.00002 -0.00007 -0.00006 0.00005 -0.00009 0.00010 -0.00003 0.00001 0.00006 0.00005 -0.00017 0.00006 0.00010 -0.00004 -0.00003 0.00007 -0.00012 -0.00029 0.00013 0.00013 -0.00035 0.00006 0.00007 -0.00007 -0.00006 -0.00009 -0.00008 -0.00040 -0.00065 -0.00064 0.00008 -0.00017 -0.00016 0.00019 0.00006 0.00010 -0.00003 -0.00011 0.00004 -0.00011 0.00004 -0.00031 -0.00016 -0.00011 -0.00013 0.00006 0.00004 0.00003 -0.00007 -0.00007 -0.00017 0.00019 0.00025 0.00018 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00018 0.00012 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00013 0.00001 -0.00013 0.00000 -0.00007 -0.00012 0.00000 0.00000 -0.00000 0.00001 -0.00012 -0.00000 0.00000 -0.00000 0.00007 -0.00000 0.00000 -0.00040 -0.00012 0.00021 0.00001 -0.00032 0.00021 -0.00002 -0.00007 0.00002 0.00012 0.00012 0.00010 0.00002 0.00000 -0.00000 -0.00014 0.00005 -0.00005 -0.00008 0.00002 -0.00007 -0.00006 0.00005 -0.00009 0.00010 -0.00003 0.00001 0.00006 0.00005 -0.00017 0.00006 0.00010 -0.00004 -0.00003 0.00007 -0.00012 -0.00029 0.00013 0.00013 -0.00035 0.00006 0.00007 -0.00007 -0.00006 -0.00009 -0.00008 -0.00040 -0.00065 -0.00064 0.00008 -0.00017 -0.00016 0.00019 0.00006 0.00010 -0.00003 -0.00011 0.00004 -0.00011 0.00004 -0.00031 -0.00016 -0.00011 -0.00013 0.00006 0.00004 0.00003 -0.00007 -0.00007 -0.00017 0.00019 0.00025 0.00018 0.00024 1.86857 1.82309 3.36912 3.32753 1.82356 1.82380 1.85477 3.46820 1.82409 3.40235 1.85972 3.42436 1.86344 3.44131 3.36020 1.84627 1.85297 1.82366 1.85385 3.46989 1.85461 1.85289 1.86508 1.76560 2.15352 1.83431 1.90718 1.65052 2.09018 1.85712 2.06594 1.82312 1.83381 1.74843 1.83662 1.94976 1.70416 1.70321 1.82387 1.81177 1.83562 1.92073 1.70527 1.71418 1.71572 1.83154 2.90044 3.00181 2.97164 3.01665 2.99406 2.97323 3.02292 2.99445 3.14454 3.04635 2.92086 3.19748 3.17908 3.26127 3.23067 3.15346 2.27282 -1.74264 0.10513 0.20903 2.47675 -1.95866 -2.27498 2.16556 1.72374 -0.11891 -2.09771 2.13502 0.32153 2.27102 0.22056 -1.59292 -0.32266 -2.06919 1.53965 -0.20688 -0.33605 -2.29048 -2.75500 1.57376 1.66490 -0.28953 -1.72086 2.71913 0.26941 -1.57379 1.69666 -2.85224 -0.20081 1.53347 -1.72442 2.82594 0.16557 -1.56725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000009 0.000705 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.525587e-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 2 4 5 5 5 7 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 8 9 10 18 12 20 13 14 15 17 18 21 20 21 0.9888 0.9647 1.783 1.7608 0.965 0.9651 0.9815 1.8353 0.9653 1.8005 0.9841 1.8122 0.9861 1.8211 1.7782 0.977 0.9805 0.965 0.981 1.8363 0.9814 0.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 8 9 9 10 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 15 15 9 10 18 10 18 18 12 20 20 14 15 15 18 21 21 20 21 21 106.8615 101.1574 123.3877 105.098 109.2959 94.5747 119.7464 106.4048 118.3884 104.445 105.0705 100.1816 105.2297 111.7067 97.6345 97.581 104.4989 103.8064 105.1732 110.0578 97.7021 98.2182 98.3084 104.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 5 1 11 5 7 11 16 1 5 1 11 5 7 11 2 9 10 12 15 18 20 21 2 9 10 12 15 18 20 19 7 7 13 13 16 19 19 19 7 7 13 13 16 19 5 4 15 2 2 2 5 10 5 4 15 2 2 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.1875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.9946 170.2593 172.8464 171.5416 170.3555 173.1999 171.5658 180.1659 174.5527 167.3494 183.1967 182.1506 186.859 185.0995 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 2 3 3 3 3 3 10 10 6 6 6 15 15 15 6 6 9 9 8 8 9 9 10 10 4 4 20 20 4 4 12 12 17 17 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 7 7 7 7 7 7 19 19 19 19 7 7 7 7 7 7 13 13 13 13 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 8 9 18 8 9 18 20 21 20 21 8 10 18 8 10 18 12 14 12 14 17 21 17 21 17 21 14 15 14 15 2 21 2 21 2 20 2 130.2393 -99.8533 6.0159 11.9964 141.9038 -112.227 -130.3428 124.0809 98.768 -6.8083 -120.167 122.3652 18.4592 130.1152 12.6474 -91.2585 -18.4979 -118.5593 88.2096 -11.8518 -19.248 -131.2367 -157.8437 90.1675 95.4092 -16.5796 -98.5922 155.8017 15.4325 -90.1736 97.2098 -163.4174 -11.5016 87.8712 -98.8127 161.9002 9.4763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0184661486 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:-.8058,1.176,-1.3543;-.3095,1.5627,-.5871;-1.2312,1.9144,-1.8011;3.2787,1.0607,-.5176;-.2279,-2.5879,-.1557;.2442,-2.4728,.675;-2.1644,-.6366,.1016;-3.1027,-.7054,-.1013;-.9955,-1.9877,-.0748;-1.7991,.0534,-.4996;2.7472,.4521,.0042;2.2367,-.0623,-.6624;1.1873,-.8582,-1.8108;.5299,-.1481,-1.8817;.7375,-1.5328,-1.2608;-.9498,.2452,2.4369;-1.554,.8253,2.9095;-1.4733,-.0976,1.6869;.5687,1.9488,.8043;1.388,1.4524,.5925;.0928,1.3832,1.4449; 0.000000 0.992237 0.000000 0.962129 1.564224 0.000000 4.170946 3.623804 4.766000 0.000000 3.992206 4.173808 4.897385 5.073495 0.000000 4.305172 4.264398 5.249287 4.807976 0.962413 0.000000 2.692733 2.958371 3.316377 5.735151 2.761163 3.082551 0.000000 3.222618 3.630754 3.640737 6.634390 3.436781 3.863741 0.962448 0.000000 3.417850 3.652153 4.273319 5.268522 0.977721 1.527878 1.795301 2.466903 0.000000 1.725494 2.122421 2.340843 5.176803 3.092492 3.454946 0.985371 1.560061 2.234335 0.000000 3.872140 3.305505 4.606992 0.961924 4.256584 3.907668 5.031742 5.964237 4.468321 4.591456 0.000000 3.356909 3.021460 4.150846 1.538851 3.565073 3.401337 4.503662 5.407159 3.807727 4.040706 0.984667 0.000000 2.884242 3.098164 3.679148 3.119029 2.781115 3.110632 3.865337 4.620669 3.008993 3.386613 2.728389 1.747378 0.000000 1.953258 2.303723 2.713159 3.298188 3.083224 3.467390 3.381000 4.083626 2.995895 2.715653 2.972075 2.099331 0.970341 0.000000 3.118997 3.336510 4.006306 3.706250 1.807420 2.207822 3.328780 4.095945 2.148652 3.087073 3.094935 2.183528 0.979777 1.531694 0.000000 3.906431 3.360109 4.563479 5.222484 3.907540 3.452129 2.776007 3.461330 3.361000 3.062832 4.430374 4.455713 4.881344 4.581894 4.436332 0.000000 4.343176 3.784057 4.845614 5.929224 4.775366 4.370823 3.223997 3.715715 4.138989 3.504017 5.203861 5.283505 5.712324 5.314647 5.310691 0.961772 0.000000 3.364060 3.046726 4.033978 5.365003 3.338805 3.100824 1.811466 2.494428 2.627611 2.215844 4.576676 4.391374 4.459998 4.092684 3.954307 0.976698 1.533978 0.000000 2.673272 1.690090 3.166827 3.143342 4.705093 4.435357 3.827214 4.619920 4.326082 3.301378 2.761568 2.996332 3.885978 3.407788 4.051510 2.805879 3.193666 3.022622 0.000000 2.946098 2.070071 3.578078 2.227204 4.415337 4.089289 4.150244 5.030305 4.237950 3.647962 1.787172 2.142240 3.339880 3.069102 3.573391 3.213161 3.797007 3.433277 0.981143 0.000000 2.947299 2.079287 3.545666 3.755745 4.293604 3.935068 3.313506 4.118808 3.854486 3.021456 3.160446 3.335647 4.101456 3.688141 4.029893 1.834678 2.273363 2.168912 0.978077 1.552106 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:.0343,-.1937,1.9702;.2699,-.9629,1.3894;-.0207,-.5387,2.8667;3.364,-.7334,-.483;-.7037,2.2325,-1.1131;-.5719,1.6539,-1.8708;-2.129,.5515,.5504;-2.91,.7604,1.0725;-1.2974,1.7215,-.5278;-1.4241,.3003,1.1916;2.5573,-.4984,-.9513;2.2433,.3209,-.5045;1.569,1.6647,.3859;1.1556,1.1429,1.0919;.811,1.9353,-.1728;-1.7409,-1.5327,-1.2416;-2.3415,-2.2524,-1.0265;-1.9982,-.8085,-.639;.6104,-2.0957,.1822;1.3228,-1.5998,-.2752;-.1824,-1.965,-.3754; 1.2156396 1.0749283 0.8590923 -19.12989 -19.12631 -19.12396 -19.12378 -19.12052 -19.11595 -19.11270 -1.03079 -1.01840 -1.01724 -1.01328 -1.00626 -1.00064 -0.99082 -0.55103 -0.53644 -0.53096 -0.52849 -0.52755 -0.52366 -0.52187 -0.43860 -0.42018 -0.41273 -0.40397 -0.39488 -0.39019 -0.37477 -0.33152 -0.32634 -0.32391 -0.32252 -0.32100 -0.31677 -0.31527 0.00721 0.04703 0.05253 0.05789 0.07976 0.09513 0.10841 0.11244 0.11615 0.12989 0.14108 0.15092 0.15640 0.16176 0.17016 0.17501 0.18201 0.18720 0.19738 0.20187 0.21391 0.21760 0.22631 0.23612 0.24401 0.25000 0.26347 0.26789 0.27365 0.27471 0.27852 0.28951 0.29445 0.29746 0.31627 0.34629 0.37218 0.39363 0.42570 0.45330 0.46986 0.48047 0.51871 0.52242 0.52940 0.53455 0.54452 0.56692 0.57578 0.58414 0.60591 0.61700 0.63084 0.64043 0.64909 0.67498 0.92256 0.93578 0.94716 0.96525 0.97834 0.99076 0.99698 1.00518 1.01327 1.02773 1.03996 1.05617 1.05808 1.06630 1.08327 1.09392 1.09599 1.10753 1.10775 1.11266 1.14494 1.18786 1.25066 1.25580 1.26167 1.28394 1.28909 1.30306 1.31765 1.33153 1.35348 1.38125 1.38958 1.40232 1.40998 1.43179 1.45214 1.45967 1.46979 1.51384 1.52785 1.55492 1.57360 1.58837 1.60067 1.61624 1.63688 1.65411 1.68146 1.72065 1.73536 1.75509 1.77004 1.79689 1.81397 1.84957 2.03217 2.03370 2.04387 2.04877 2.05806 2.20732 2.24868 2.28462 2.30941 2.34498 2.35798 2.39810 2.42765 2.47263 2.55047 2.57598 2.60685 2.63306 2.63921 2.68841 2.69103 2.72459 2.74513 2.76005 2.78131 2.81234 2.83500 2.86454 3.06190 3.08213 3.08598 3.09749 3.10982 3.11085 3.12088 3.12899 3.14306 3.14396 3.15383 3.18770 3.19599 3.21761 3.27933 3.31032 3.32290 3.33230 3.34871 3.35275 3.39662 3.67807 3.69962 3.70251 3.72124 3.73247 3.75155 3.76584 3.89311 3.90291 3.92174 3.92886 3.93675 3.96125 3.97330 5.00434 5.00938 5.01173 5.01939 5.03180 5.04947 5.06523 5.35915 5.38548 5.40212 5.42566 5.46468 5.47933 5.50185 5.64190 5.66066 5.66869 5.68459 5.70214 5.72519 5.74666 49.87897 49.89780 49.90533 49.91670 49.92790 49.94724 49.98208 1-A. -4.8958 -2.5832 4.9750 7.4426 -35.7469 -63.6610 -43.1442 0.1944 -3.2396 -1.7632 11.7705 -16.1436 4.3731 0.1944 -3.2396 -1.7632 -23.7110 -28.8379 39.1924 -24.5392 -24.1425 23.6157 -11.8337 0.7267 4.0915 -10.5401 -544.2281 -800.7325 -291.4567 -40.7162 -19.5616 54.5569 44.1337 -9.2489 -43.9140 -223.1177 -211.7624 -182.4165 11.7385 -14.8257 -4.0972 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:-.8331,1.1881,-1.3644;-.3521,1.6525,-.6358;-1.2389,1.8712,-1.9116;3.4279,.9081,-.3642;-.2501,-2.7371,-.3758;.2227,-2.9425,.4401;-2.0535,-.7096,.1955;-3.0041,-.8228,.0722;-.9416,-2.0913,-.115;-1.7705,-.0181,-.445;2.7174,.4306,.0813;2.2258,-.032,-.6376;1.139,-.7775,-1.8313;.4498,-.085,-1.8283;.7224,-1.5242,-1.3513;-.9832,.4642,2.4768;-1.6478,.9858,2.9433;-1.4673,.0283,1.7433;.5791,2.0844,.7948;1.3804,1.5496,.6073;.0755,1.5623,1.4545; 0.000000 0.988811 0.000000 0.964737 1.569033 0.000000 4.385754 3.862151 5.010118 0.000000 4.089576 4.398450 4.957102 5.178316 0.000000 4.629544 4.754093 5.553211 5.074148 0.965117 0.000000 2.742965 3.027391 3.429821 5.742446 2.773025 3.197910 0.000000 3.289486 3.696115 3.782665 6.675122 3.383852 3.878277 0.965269 0.000000 3.511055 3.825541 4.360920 5.305786 0.981503 1.545402 1.800516 2.428631 0.000000 1.782956 2.199768 2.450057 5.280885 3.116057 3.648072 0.984116 1.561024 2.257068 0.000000 3.907643 3.380666 4.658241 0.964987 4.364546 4.210705 4.906576 5.857217 4.448287 4.540881 0.000000 3.372520 3.079453 4.153281 1.550324 3.676419 3.693869 4.411976 5.336795 3.814000 4.000989 0.986089 0.000000 2.823233 3.091445 3.560389 3.198889 2.808492 3.268903 3.782064 4.559631 3.000075 3.311117 2.758417 1.778207 0.000000 1.865967 2.254715 2.585602 3.463951 3.103751 3.655484 3.279076 4.010706 2.982766 2.616838 3.009043 2.138914 0.977004 0.000000 3.126735 3.428955 3.960990 3.769683 1.835281 2.338872 3.280494 4.050333 2.149173 3.050315 3.139090 2.235299 0.980547 1.540534 0.000000 3.911711 3.391002 4.615535 5.265570 4.350155 4.148252 2.779904 3.394539 3.640092 3.064225 4.408446 4.499278 4.960363 4.570494 4.638719 0.000000 4.388694 3.864373 4.951851 6.058725 5.179799 5.019548 3.254110 3.654278 4.395513 3.535974 5.249232 5.372456 5.802722 5.321147 5.510132 0.965040 0.000000 3.377202 3.089044 4.099648 5.401722 3.690524 3.657831 1.812167 2.424670 2.867496 2.209735 4.520623 4.394470 4.496627 4.055224 4.096564 0.981010 1.545725 0.000000 2.731225 1.760790 3.267295 3.292775 5.030355 5.051907 3.885342 4.670457 4.536161 3.387915 2.795750 3.040100 3.924270 3.406381 4.200976 2.809792 3.283602 3.052054 0.000000 2.986283 2.134853 3.648185 2.355315 4.690532 4.641884 4.131020 5.013867 4.378375 3.673327 1.821096 2.183095 3.379425 3.077376 3.703756 3.203112 3.865856 3.422650 0.981419 0.000000 2.985303 2.135584 3.626863 3.869636 4.684177 4.619943 3.358510 4.133281 4.104554 3.084444 3.185292 3.397421 4.171605 3.692004 4.221152 1.836253 2.349180 2.194780 0.980504 1.555856 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:.0377,-.2265,1.9751;.2978,-1.0223,1.449;.0406,-.491,2.9028;3.4063,-.6145,-.8064;-.7234,2.5052,-.9716;-.6586,2.2218,-1.8919;-2.0875,.5278,.4135;-2.9177,.7066,.8725;-1.2929,1.8343,-.537;-1.4304,.2952,1.1082;2.4903,-.4466,-1.0591;2.2173,.3426,-.5347;1.5272,1.639,.4678;1.069,1.0702,1.1166;.7989,2.008,-.0753;-1.7279,-1.7223,-1.1788;-2.3802,-2.4024,-.9711;-1.9823,-.9474,-.6336;.6859,-2.1835,.1835;1.3512,-1.6475,-.2994;-.1369,-2.0994,-.3431; 1.1229212 1.1049202 0.8176392 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= 3.09D-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 -1.92617343e+00 -1.01630869e+00 1.95730598e+00 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 0.001236482 -0.002066611 -0.001104294 0.000021881 0.000734248 -0.000271282 -0.001228829 0.001928508 -0.001649889 0.002827371 0.002146209 -0.001337657 0.001029870 -0.002054284 -0.002107378 0.001788308 -0.000717288 0.002957485 0.001021185 -0.001262062 0.001216856 -0.002464298 -0.000578513 0.000018563 -0.002709646 0.002010260 0.000396865 0.000376234 0.000844510 -0.001367920 0.000085195 -0.000583110 0.003010848 -0.000681574 -0.001273799 -0.001599445 0.002476516 -0.000855682 -0.001563730 -0.003140684 0.002993153 -0.000030716 -0.001012254 -0.001727902 0.000749084 0.003351133 -0.000413267 0.000540883 -0.002051556 0.001861239 0.002421279 -0.001855855 -0.001588080 -0.002611901 0.000375267 0.002167273 0.000419220 0.001657931 -0.000566757 -0.000054281 -0.001102678 -0.000998047 0.001967407 0.003351133 0.001670925 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361008370388 -535.361009229104 -0.000000858716 -535.361009228036 0.000000001068 -535.361009240057 -0.000000012021 -535.361009240285 -0.000000000228 -535.361009240295 -0.000000000010 -535.361009240 6 5.335103884325e+02 -2.039457645145e+03 5.838220425300e+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) PT9010.700S Mon Apr 24 17:13:57 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 -0.772508 0.419432 0.352638 0.315956 -0.689442 0.300101 -0.753038 0.352915 0.390554 0.407240 -0.759319 0.426424 -0.758004 0.354830 0.405689 -0.735380 0.317124 0.411337 -0.810735 0.414878 0.409309 0.00000 -19.13330 -19.12984 -19.12370 -19.12330 -19.12092 -19.11377 -19.11219 -1.02990 -1.01735 -1.01394 -1.01205 -1.00563 -0.99777 -0.98992 -0.55071 -0.53741 -0.53153 -0.52930 -0.52799 -0.52128 -0.51990 -0.43748 -0.41782 -0.41241 -0.40254 -0.39206 -0.38826 -0.37228 -0.33321 -0.32768 -0.32401 -0.32229 -0.32032 -0.31570 -0.31489 0.00707 0.04685 0.05164 0.05629 0.07981 0.09559 0.10764 0.11291 0.11459 0.12530 0.14227 0.15015 0.15390 0.15994 0.16767 0.17093 0.18030 0.18615 0.19270 0.20523 0.21177 0.21578 0.22785 0.23020 0.24117 0.25428 0.25849 0.26686 0.27048 0.27120 0.28028 0.28190 0.29159 0.29497 0.31673 0.32991 0.36478 0.39446 0.39863 0.45381 0.46900 0.47379 0.50855 0.51689 0.52155 0.54078 0.54662 0.57335 0.57748 0.57935 0.60303 0.61492 0.62497 0.62977 0.64254 0.67184 0.92731 0.94131 0.96802 0.97089 0.98057 0.98621 0.99736 1.00324 1.00941 1.02816 1.03401 1.04433 1.05631 1.06953 1.08679 1.08890 1.09736 1.09888 1.11286 1.12220 1.13220 1.19788 1.23787 1.25481 1.25705 1.26766 1.28797 1.29205 1.31258 1.32433 1.35515 1.37148 1.37593 1.38754 1.40518 1.41489 1.43263 1.43961 1.45423 1.49599 1.50271 1.54199 1.57147 1.59306 1.60438 1.60612 1.62059 1.64138 1.67346 1.71741 1.74933 1.76711 1.76868 1.79078 1.80066 1.84578 2.02136 2.03079 2.03536 2.03692 2.05244 2.20595 2.25093 2.28437 2.29721 2.33828 2.35335 2.37497 2.39436 2.43852 2.54048 2.56961 2.57850 2.59335 2.59445 2.68097 2.69073 2.70834 2.72408 2.75471 2.75736 2.79093 2.80556 2.83872 3.06425 3.07532 3.08621 3.08863 3.09959 3.10249 3.11724 3.12893 3.13373 3.14178 3.15238 3.17828 3.18887 3.20778 3.27478 3.30511 3.31623 3.32038 3.33988 3.34914 3.38740 3.68439 3.69120 3.70738 3.71895 3.72571 3.74251 3.74829 3.89299 3.89725 3.91021 3.91531 3.93424 3.94360 3.95923 4.99741 5.00163 5.01171 5.01589 5.03091 5.05011 5.06466 5.34134 5.37099 5.39155 5.41756 5.44927 5.45956 5.48893 5.63973 5.64694 5.66223 5.66861 5.68313 5.72246 5.73981 49.87049 49.89172 49.89544 49.91087 49.91702 49.93240 49.96551 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 -0.764801 0.409810 0.358723 0.321451 -0.713719 0.307978 -0.717064 0.339858 0.399258 0.394205 -0.756097 0.417719 -0.776458 0.374335 0.403920 -0.738272 0.318703 0.408986 -0.803006 0.407698 0.406774 -0.00000 -2.01989711e+00 -7.27289639e-01 1.59043322e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1341 -1.8486 4.0425 6.7910 -32.5215 -64.3489 -41.4214 0.9208 -3.8678 -4.7340 13.5758 -18.2517 4.6759 0.9208 -3.8678 -4.7340 -19.8777 -29.2697 37.5818 -26.2342 -23.7196 11.7140 -10.7845 7.5078 -4.1342 -6.4359 -471.0606 -917.2317 -269.6547 -29.2520 -46.3806 76.0552 23.5060 3.4438 -59.6575 -235.6351 -202.6052 -179.4273 11.5435 -12.6388 -13.7500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3610092 6.751E-9 1.503E-5 10.9905896,-6.0958527,-4.8947369,-1.6607585,-2.2266224,-8.4558742 C01 [X(H14O7)] -2.5037462 0.9324162 -0.0163431 0.000010227 -0.000004903 -0.000015393 -0.000007474 -0.000008554 -0.000016075 0.000015501 0.000000877 0.000000060 -0.000006436 -0.000004657 0.000004326 0.000007106 0.000026447 0.000005207 -0.000018581 -0.000000743 0.000003506 -0.000028473 0.000028237 0.000051864 0.000005259 0.000005295 -0.000019093 0.000011415 -0.000015224 -0.000000976 0.000022803 -0.000013724 -0.000006344 0.000004049 -0.000025748 -0.000007881 0.000016507 -0.000008031 0.000008235 0.000000039 0.000012569 0.000016501 -0.000004007 -0.000021175 -0.000003198 -0.000007040 -0.000003082 0.000005129 -0.000009546 0.000025799 -0.000004419 0.000005865 0.000000290 -0.000007643 -0.000010230 -0.000001193 -0.000018940 0.000006854 -0.000031594 -0.000002842 -0.000024594 0.000027945 0.000004686 0.000010756 0.000011169 0.000003290 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:-.8331,1.1881,-1.3644;-.3521,1.6525,-.6358;-1.2389,1.8712,-1.9116;3.4279,.9081,-.3642;-.2501,-2.7371,-.3758;.2227,-2.9425,.4401;-2.0535,-.7096,.1955;-3.0041,-.8228,.0722;-.9416,-2.0913,-.115;-1.7705,-.0181,-.445;2.7174,.4306,.0813;2.2258,-.032,-.6376;1.139,-.7775,-1.8313;.4498,-.085,-1.8283;.7224,-1.5242,-1.3513;-.9832,.4642,2.4768;-1.6478,.9858,2.9433;-1.4673,.0283,1.7433;.5791,2.0844,.7948;1.3804,1.5496,.6073;.0755,1.5623,1.4545; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF32 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:-.8331,1.1881,-1.3644;-.3521,1.6525,-.6358;-1.2389,1.8712,-1.9116;3.4279,.9081,-.3642;-.2501,-2.7371,-.3758;.2227,-2.9425,.4401;-2.0535,-.7096,.1955;-3.0041,-.8228,.0722;-.9416,-2.0913,-.115;-1.7705,-.0181,-.445;2.7174,.4306,.0813;2.2258,-.032,-.6376;1.139,-.7775,-1.8313;.4498,-.085,-1.8283;.7224,-1.5242,-1.3513;-.9832,.4642,2.4768;-1.6478,.9858,2.9433;-1.4673,.0283,1.7433;.5791,2.0844,.7948;1.3804,1.5496,.6073;.0755,1.5623,1.4545; Optimization 7H2O-solo/ CONF32 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/CONF32/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 2 4 5 5 5 7 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 8 9 10 18 12 20 13 14 15 17 18 21 20 21 0.9888 0.9647 1.783 1.7608 0.965 0.9651 0.9815 1.8353 0.9653 1.8005 0.9841 1.8122 0.9861 1.8211 1.7782 0.977 0.9805 0.965 0.981 1.8363 0.9814 0.9805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 8 9 9 10 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 15 15 9 10 18 10 18 18 12 20 20 14 15 15 18 21 21 20 21 21 106.8615 101.1574 123.3877 105.098 109.2959 94.5747 119.7464 106.4048 118.3884 104.445 105.0705 100.1816 105.2297 111.7067 97.6345 97.581 104.4989 103.8064 105.1732 110.0578 97.7021 98.2182 98.3084 104.9384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 5 1 11 5 7 11 16 1 5 1 11 5 7 11 16 2 9 10 12 15 18 20 21 2 9 10 12 15 18 20 21 19 7 7 13 13 16 19 19 19 7 7 13 13 16 19 19 5 4 15 2 2 2 5 10 5 4 15 2 2 2 5 10 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.1875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9946 170.2593 172.8464 171.5416 170.3555 173.1999 171.5658 180.1659 174.5527 167.3494 183.1967 182.1506 186.859 185.0995 180.6864 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 2 3 3 3 3 3 10 10 6 6 6 15 15 15 6 6 9 9 8 8 9 9 10 10 4 4 20 20 4 4 12 12 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 16 7 7 7 7 7 7 19 19 19 19 7 7 7 7 7 7 13 13 13 13 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 8 9 18 8 9 18 20 21 20 21 8 10 18 8 10 18 12 14 12 14 17 21 17 21 17 21 14 15 14 15 2 21 2 21 2 20 2 20 130.2393 -99.8533 6.0159 11.9964 141.9038 -112.227 -130.3428 124.0809 98.768 -6.8083 -120.167 122.3652 18.4592 130.1152 12.6474 -91.2585 -18.4979 -118.5593 88.2096 -11.8518 -19.248 -131.2367 -157.8437 90.1675 95.4092 -16.5796 -98.5922 155.8017 15.4325 -90.1736 97.2098 -163.4174 -11.5016 87.8712 -98.8127 161.9002 9.4763 -89.8108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00068 0.00118 0.00132 0.00173 0.00231 0.00289 0.00391 0.00444 0.00478 0.00535 0.00605 0.00722 0.00804 0.00925 0.00971 0.01020 0.01042 0.01149 0.01182 0.01227 0.01266 0.01352 0.01478 0.01548 0.01580 0.01634 0.01729 0.01865 0.01920 0.01979 0.02089 0.02100 0.02587 0.04151 0.04263 0.05536 0.05907 0.06148 0.06341 0.06832 0.08302 0.19277 0.41423 0.42876 0.44368 0.45355 0.45541 0.45615 0.46073 0.46839 0.48368 0.52660 0.52688 0.52701 0.52707 0.52837 Angle between quadratic step and forces= 66.31 degrees. 1 2 3 0.00165071 0.00000420 0.00000000 0.00000316 0.00000193 0.00000193 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 A40 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 1.86858 1.82309 3.36930 3.32741 1.82356 1.82381 1.85477 3.46818 1.82409 3.40248 1.85971 3.42450 1.86344 3.44137 3.36032 1.84627 1.85297 1.82366 1.85384 3.47002 1.85461 1.85288 1.86508 1.76553 2.15352 1.83431 1.90757 1.65064 2.08997 1.85711 2.06627 1.82291 1.83383 1.74850 1.83661 1.94965 1.70404 1.70311 1.82385 1.81176 1.83562 1.92087 1.70522 1.71423 1.71581 1.83152 2.90052 3.00187 2.97159 3.01674 2.99397 2.97326 3.02291 2.99439 3.14449 3.04652 2.92080 3.19738 3.17913 3.26131 3.23060 3.15357 2.27311 -1.74277 0.10500 0.20938 2.47669 -1.95873 -2.27491 2.16562 1.72383 -0.11883 -2.09731 2.13568 0.32217 2.27094 0.22074 -1.59276 -0.32285 -2.06925 1.53955 -0.20685 -0.33594 -2.29051 -2.75489 1.57372 1.66521 -0.28937 -1.72076 2.71925 0.26935 -1.57383 1.69663 -2.85217 -0.20074 1.53364 -1.72461 2.82569 0.16539 -1.56749 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00033 -0.00027 -0.00001 -0.00002 -0.00006 -0.00167 -0.00000 0.00132 0.00002 -0.00132 -0.00000 0.00148 -0.00040 -0.00002 0.00005 -0.00003 0.00004 -0.00084 -0.00013 0.00000 -0.00016 -0.00165 -0.00014 0.00001 0.00231 0.00160 -0.00269 -0.00023 0.00314 -0.00325 0.00180 0.00088 -0.00008 -0.00172 -0.00044 0.00089 -0.00072 -0.00025 0.00010 0.00122 -0.00006 0.00032 0.00108 0.00025 0.00051 0.00041 0.00156 -0.00005 -0.00030 -0.00054 0.00031 -0.00053 -0.00000 -0.00029 0.00020 0.00016 0.00028 0.00093 0.00073 -0.00099 0.00498 -0.00079 0.00098 0.00717 0.00139 0.00317 -0.00140 -0.00186 0.00001 -0.00045 -0.00060 0.00392 0.00352 -0.00363 0.00089 0.00049 -0.00188 -0.00257 -0.00095 -0.00164 -0.00047 -0.00174 -0.00163 -0.00289 0.00130 0.00004 0.00246 0.00260 0.00040 0.00055 0.00002 0.00124 0.00079 0.00202 -0.00024 -0.00085 -0.00003 -0.00063 -0.00000 -0.00000 0.00033 -0.00027 -0.00001 -0.00002 -0.00006 -0.00167 -0.00000 0.00132 0.00002 -0.00132 -0.00000 0.00148 -0.00040 -0.00002 0.00005 -0.00003 0.00004 -0.00084 -0.00013 0.00000 -0.00016 -0.00165 -0.00014 0.00001 0.00231 0.00159 -0.00270 -0.00024 0.00315 -0.00326 0.00180 0.00088 -0.00008 -0.00172 -0.00044 0.00089 -0.00072 -0.00025 0.00010 0.00122 -0.00006 0.00032 0.00108 0.00025 0.00051 0.00041 0.00156 -0.00005 -0.00030 -0.00054 0.00031 -0.00053 -0.00000 -0.00029 0.00020 0.00016 0.00028 0.00094 0.00073 -0.00099 0.00498 -0.00079 0.00098 0.00717 0.00139 0.00317 -0.00140 -0.00186 0.00001 -0.00045 -0.00059 0.00392 0.00352 -0.00362 0.00089 0.00049 -0.00188 -0.00257 -0.00095 -0.00164 -0.00047 -0.00173 -0.00163 -0.00290 0.00130 0.00004 0.00246 0.00260 0.00040 0.00055 0.00002 0.00124 0.00079 0.00202 -0.00024 -0.00085 -0.00003 -0.00063 1.86858 1.82309 3.36963 3.32714 1.82355 1.82379 1.85471 3.46651 1.82409 3.40380 1.85973 3.42318 1.86344 3.44285 3.35992 1.84625 1.85302 1.82363 1.85388 3.46918 1.85448 1.85289 1.86492 1.76388 2.15338 1.83431 1.90988 1.65223 2.08727 1.85687 2.06941 1.81965 1.83562 1.74938 1.83652 1.94793 1.70360 1.70400 1.82313 1.81151 1.83572 1.92209 1.70516 1.71455 1.71689 1.83177 2.90102 3.00228 2.97314 3.01669 2.99367 2.97273 3.02322 2.99386 3.14449 3.04623 2.92100 3.19755 3.17940 3.26224 3.23133 3.15258 2.27809 -1.74356 0.10598 0.21655 2.47808 -1.95556 -2.27631 2.16376 1.72384 -0.11928 -2.09790 2.13959 0.32569 2.26732 0.22163 -1.59227 -0.32473 -2.07182 1.53859 -0.20849 -0.33641 -2.29225 -2.75653 1.57082 1.66651 -0.28933 -1.71830 2.72185 0.26975 -1.57328 1.69665 -2.85093 -0.19995 1.53566 -1.72485 2.82484 0.16537 -1.56813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000009 0.004640 0.001652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.725610e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.7733567730 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) -0.0177810019 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.988811 0.000000 0.964737 1.569033 0.000000 4.385754 3.862151 5.010118 0.000000 4.089576 4.398450 4.957102 5.178316 0.000000 4.629544 4.754093 5.553211 5.074148 0.965117 0.000000 2.742965 3.027391 3.429821 5.742446 2.773025 3.197910 0.000000 3.289486 3.696115 3.782665 6.675122 3.383852 3.878277 0.965269 0.000000 3.511055 3.825541 4.360920 5.305786 0.981503 1.545402 1.800516 2.428631 0.000000 1.782956 2.199768 2.450057 5.280885 3.116057 3.648072 0.984116 1.561024 2.257068 0.000000 3.907643 3.380666 4.658241 0.964987 4.364546 4.210705 4.906576 5.857217 4.448287 4.540881 0.000000 3.372520 3.079453 4.153281 1.550324 3.676419 3.693869 4.411976 5.336795 3.814000 4.000989 0.986089 0.000000 2.823233 3.091445 3.560389 3.198889 2.808492 3.268903 3.782064 4.559631 3.000075 3.311117 2.758417 1.778207 0.000000 1.865967 2.254715 2.585602 3.463951 3.103751 3.655484 3.279076 4.010706 2.982766 2.616838 3.009043 2.138914 0.977004 0.000000 3.126735 3.428955 3.960990 3.769683 1.835281 2.338872 3.280494 4.050333 2.149173 3.050315 3.139090 2.235299 0.980547 1.540534 0.000000 3.911711 3.391002 4.615535 5.265570 4.350155 4.148252 2.779904 3.394539 3.640092 3.064225 4.408446 4.499278 4.960363 4.570494 4.638719 0.000000 4.388694 3.864373 4.951851 6.058725 5.179799 5.019548 3.254110 3.654278 4.395513 3.535974 5.249232 5.372456 5.802722 5.321147 5.510132 0.965040 0.000000 3.377202 3.089044 4.099648 5.401722 3.690524 3.657831 1.812167 2.424670 2.867496 2.209735 4.520623 4.394470 4.496627 4.055224 4.096564 0.981010 1.545725 0.000000 2.731225 1.760790 3.267295 3.292775 5.030355 5.051907 3.885342 4.670457 4.536161 3.387915 2.795750 3.040100 3.924270 3.406381 4.200976 2.809792 3.283602 3.052054 0.000000 2.986283 2.134853 3.648185 2.355315 4.690532 4.641884 4.131020 5.013867 4.378375 3.673327 1.821096 2.183095 3.379425 3.077376 3.703756 3.203112 3.865856 3.422650 0.981419 0.000000 2.985303 2.135584 3.626863 3.869636 4.684177 4.619943 3.358510 4.133281 4.104554 3.084444 3.185292 3.397421 4.171605 3.692004 4.221152 1.836253 2.349180 2.194780 0.980504 1.555856 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:.0377,-.2265,1.9751;.2978,-1.0223,1.449;.0406,-.491,2.9028;3.4063,-.6145,-.8064;-.7234,2.5052,-.9716;-.6586,2.2218,-1.8919;-2.0875,.5278,.4135;-2.9177,.7066,.8725;-1.2929,1.8343,-.537;-1.4304,.2952,1.1082;2.4903,-.4466,-1.0591;2.2173,.3426,-.5347;1.5272,1.639,.4678;1.069,1.0702,1.1166;.7989,2.008,-.0753;-1.7279,-1.7223,-1.1788;-2.3802,-2.4024,-.9711;-1.9823,-.9474,-.6336;.6859,-2.1835,.1835;1.3512,-1.6475,-.2994;-.1369,-2.0994,-.3431; 1.1229212 1.1049202 0.8176392 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= 3.09D-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 -535.361009240297 -535.361009240 1 5.335103888940e+02 -2.039457651695e+03 5.838220486180e+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= 2.93D+01 1.13D+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= 1.01D+00 1.35D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.14D-02 1.82D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.36D-05 5.58D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.35D-08 1.86D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.86D-11 7.22D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.43D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.680 -0.580 75.440 -0.347 0.143 74.721 71.291 -0.389 69.418 -0.639 -0.097 70.071 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1933S Mon Apr 24 17:18:00 2023 -19.13330 -19.12984 -19.12370 -19.12330 -19.12092 -19.11377 -19.11219 -1.02990 -1.01735 -1.01394 -1.01205 -1.00563 -0.99777 -0.98992 -0.55071 -0.53741 -0.53153 -0.52930 -0.52799 -0.52128 -0.51990 -0.43748 -0.41782 -0.41241 -0.40254 -0.39206 -0.38826 -0.37228 -0.33321 -0.32768 -0.32401 -0.32229 -0.32032 -0.31570 -0.31489 0.00707 0.04685 0.05164 0.05629 0.07981 0.09559 0.10764 0.11291 0.11459 0.12530 0.14227 0.15015 0.15390 0.15994 0.16767 0.17093 0.18030 0.18615 0.19270 0.20523 0.21177 0.21578 0.22785 0.23020 0.24117 0.25428 0.25849 0.26686 0.27048 0.27120 0.28028 0.28190 0.29159 0.29497 0.31673 0.32991 0.36478 0.39446 0.39863 0.45381 0.46900 0.47379 0.50855 0.51689 0.52155 0.54078 0.54662 0.57335 0.57748 0.57935 0.60303 0.61492 0.62497 0.62977 0.64254 0.67184 0.92731 0.94131 0.96802 0.97089 0.98057 0.98621 0.99736 1.00324 1.00941 1.02816 1.03401 1.04433 1.05631 1.06953 1.08679 1.08890 1.09736 1.09888 1.11286 1.12220 1.13220 1.19788 1.23787 1.25481 1.25705 1.26766 1.28797 1.29205 1.31258 1.32433 1.35515 1.37148 1.37593 1.38754 1.40518 1.41489 1.43263 1.43961 1.45423 1.49599 1.50271 1.54199 1.57147 1.59306 1.60438 1.60612 1.62059 1.64138 1.67346 1.71741 1.74933 1.76711 1.76868 1.79078 1.80066 1.84578 2.02136 2.03079 2.03536 2.03692 2.05244 2.20595 2.25093 2.28437 2.29721 2.33828 2.35335 2.37497 2.39436 2.43852 2.54048 2.56961 2.57850 2.59335 2.59445 2.68097 2.69073 2.70834 2.72408 2.75471 2.75736 2.79093 2.80556 2.83872 3.06425 3.07532 3.08621 3.08863 3.09959 3.10249 3.11724 3.12893 3.13373 3.14178 3.15238 3.17828 3.18887 3.20778 3.27478 3.30511 3.31623 3.32038 3.33988 3.34914 3.38740 3.68439 3.69120 3.70738 3.71895 3.72571 3.74251 3.74829 3.89299 3.89725 3.91021 3.91531 3.93424 3.94360 3.95923 4.99741 5.00163 5.01171 5.01589 5.03091 5.05010 5.06466 5.34134 5.37099 5.39155 5.41756 5.44927 5.45956 5.48893 5.63973 5.64694 5.66223 5.66861 5.68313 5.72246 5.73981 49.87049 49.89172 49.89544 49.91087 49.91702 49.93240 49.96551 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 -0.764801 0.409810 0.358723 0.321451 -0.713719 0.307978 -0.717064 0.339858 0.399258 0.394205 -0.756097 0.417719 -0.776458 0.374335 0.403920 -0.738272 0.318703 0.408986 -0.803006 0.407698 0.406774 -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 0.003731 -0.006483 0.016999 -0.016927 0.001796 -0.010582 0.011466 0.00000 -2.01989713e+00 -7.27289749e-01 1.59043328e+00 7.66804232e+01 -5.80049958e-01 7.54404787e+01 -3.47068004e-01 1.42838402e-01 7.47208625e+01 -0.0011 -0.0006 -0.0003 7.0737 14.9578 19.9981 29.2317 40.3342 57.7862 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 28.5025 40.1669 57.7552 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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:-.8331,1.1881,-1.3644;-.3521,1.6525,-.6358;-1.2389,1.8712,-1.9116;3.4279,.9081,-.3642;-.2501,-2.7371,-.3758;.2227,-2.9425,.4401;-2.0535,-.7096,.1955;-3.0041,-.8228,.0722;-.9416,-2.0913,-.115;-1.7705,-.0181,-.445;2.7174,.4306,.0813;2.2258,-.032,-.6376;1.139,-.7775,-1.8313;.4498,-.085,-1.8283;.7224,-1.5242,-1.3513;-.9832,.4642,2.4768;-1.6478,.9858,2.9433;-1.4673,.0283,1.7433;.5791,2.0844,.7948;1.3804,1.5496,.6073;.0755,1.5623,1.4545; 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:-.8331,1.1881,-1.3644;-.3521,1.6525,-.6358;-1.2389,1.8712,-1.9116;3.4279,.9081,-.3642;-.2501,-2.7371,-.3758;.2227,-2.9425,.4401;-2.0535,-.7096,.1955;-3.0041,-.8228,.0722;-.9416,-2.0913,-.115;-1.7705,-.0181,-.445;2.7174,.4306,.0813;2.2258,-.032,-.6376;1.139,-.7775,-1.8313;.4498,-.085,-1.8283;.7224,-1.5242,-1.3513;-.9832,.4642,2.4768;-1.6478,.9858,2.9433;-1.4673,.0283,1.7433;.5791,2.0844,.7948;1.3804,1.5496,.6073;.0755,1.5623,1.4545; 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/ CONF32 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 35 386.7733567730 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) -0.0177810019 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988811 0.000000 0.964737 1.569033 0.000000 4.385754 3.862151 5.010118 0.000000 4.089576 4.398450 4.957102 5.178316 0.000000 4.629544 4.754093 5.553211 5.074148 0.965117 0.000000 2.742965 3.027391 3.429821 5.742446 2.773025 3.197910 0.000000 3.289486 3.696115 3.782665 6.675122 3.383852 3.878277 0.965269 0.000000 3.511055 3.825541 4.360920 5.305786 0.981503 1.545402 1.800516 2.428631 0.000000 1.782956 2.199768 2.450057 5.280885 3.116057 3.648072 0.984116 1.561024 2.257068 0.000000 3.907643 3.380666 4.658241 0.964987 4.364546 4.210705 4.906576 5.857217 4.448287 4.540881 0.000000 3.372520 3.079453 4.153281 1.550324 3.676419 3.693869 4.411976 5.336795 3.814000 4.000989 0.986089 0.000000 2.823233 3.091445 3.560389 3.198889 2.808492 3.268903 3.782064 4.559631 3.000075 3.311117 2.758417 1.778207 0.000000 1.865967 2.254715 2.585602 3.463951 3.103751 3.655484 3.279076 4.010706 2.982766 2.616838 3.009043 2.138914 0.977004 0.000000 3.126735 3.428955 3.960990 3.769683 1.835281 2.338872 3.280494 4.050333 2.149173 3.050315 3.139090 2.235299 0.980547 1.540534 0.000000 3.911711 3.391002 4.615535 5.265570 4.350155 4.148252 2.779904 3.394539 3.640092 3.064225 4.408446 4.499278 4.960363 4.570494 4.638719 0.000000 4.388694 3.864373 4.951851 6.058725 5.179799 5.019548 3.254110 3.654278 4.395513 3.535974 5.249232 5.372456 5.802722 5.321147 5.510132 0.965040 0.000000 3.377202 3.089044 4.099648 5.401722 3.690524 3.657831 1.812167 2.424670 2.867496 2.209735 4.520623 4.394470 4.496627 4.055224 4.096564 0.981010 1.545725 0.000000 2.731225 1.760790 3.267295 3.292775 5.030355 5.051907 3.885342 4.670457 4.536161 3.387915 2.795750 3.040100 3.924270 3.406381 4.200976 2.809792 3.283602 3.052054 0.000000 2.986283 2.134853 3.648185 2.355315 4.690532 4.641884 4.131020 5.013867 4.378375 3.673327 1.821096 2.183095 3.379425 3.077376 3.703756 3.203112 3.865856 3.422650 0.981419 0.000000 2.985303 2.135584 3.626863 3.869636 4.684177 4.619943 3.358510 4.133281 4.104554 3.084444 3.185292 3.397421 4.171605 3.692004 4.221152 1.836253 2.349180 2.194780 0.980504 1.555856 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:.0377,-.2265,1.9751;.2978,-1.0223,1.449;.0406,-.491,2.9028;3.4063,-.6145,-.8064;-.7234,2.5052,-.9716;-.6586,2.2218,-1.8919;-2.0875,.5278,.4135;-2.9177,.7066,.8725;-1.2929,1.8343,-.537;-1.4304,.2952,1.1082;2.4903,-.4466,-1.0591;2.2173,.3426,-.5347;1.5272,1.639,.4678;1.069,1.0702,1.1166;.7989,2.008,-.0753;-1.7279,-1.7223,-1.1788;-2.3802,-2.4024,-.9711;-1.9823,-.9474,-.6336;.6859,-2.1835,.1835;1.3512,-1.6475,-.2994;-.1369,-2.0994,-.3431; 1.1229212 1.1049202 0.8176392 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= 3.09D-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 -535.361009240298 -535.361009240 1 5.335103882295e+02 -2.039457651648e+03 5.838220492359e+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. PT45.300S Mon Apr 24 17:18:06 2023 -19.13330 -19.12984 -19.12370 -19.12330 -19.12092 -19.11377 -19.11219 -1.02990 -1.01735 -1.01394 -1.01205 -1.00563 -0.99777 -0.98992 -0.55071 -0.53741 -0.53153 -0.52930 -0.52799 -0.52128 -0.51990 -0.43748 -0.41782 -0.41241 -0.40254 -0.39206 -0.38826 -0.37228 -0.33321 -0.32768 -0.32401 -0.32229 -0.32032 -0.31570 -0.31489 0.00707 0.04685 0.05164 0.05629 0.07981 0.09559 0.10764 0.11291 0.11459 0.12530 0.14227 0.15015 0.15390 0.15994 0.16767 0.17093 0.18030 0.18615 0.19270 0.20523 0.21177 0.21578 0.22785 0.23020 0.24117 0.25428 0.25849 0.26686 0.27048 0.27120 0.28028 0.28190 0.29159 0.29497 0.31673 0.32991 0.36478 0.39446 0.39863 0.45381 0.46900 0.47379 0.50855 0.51689 0.52155 0.54078 0.54662 0.57335 0.57748 0.57935 0.60303 0.61492 0.62497 0.62977 0.64254 0.67184 0.92731 0.94131 0.96802 0.97089 0.98057 0.98621 0.99736 1.00324 1.00941 1.02816 1.03401 1.04433 1.05631 1.06953 1.08679 1.08890 1.09736 1.09888 1.11286 1.12220 1.13220 1.19788 1.23787 1.25481 1.25705 1.26766 1.28797 1.29205 1.31258 1.32433 1.35515 1.37148 1.37593 1.38754 1.40518 1.41489 1.43263 1.43961 1.45423 1.49599 1.50271 1.54199 1.57147 1.59306 1.60438 1.60612 1.62059 1.64138 1.67346 1.71741 1.74933 1.76711 1.76868 1.79078 1.80066 1.84578 2.02136 2.03079 2.03536 2.03692 2.05244 2.20595 2.25093 2.28437 2.29721 2.33828 2.35335 2.37497 2.39436 2.43852 2.54048 2.56961 2.57850 2.59335 2.59445 2.68097 2.69073 2.70834 2.72408 2.75471 2.75736 2.79093 2.80556 2.83872 3.06425 3.07532 3.08621 3.08863 3.09959 3.10249 3.11724 3.12893 3.13373 3.14178 3.15238 3.17828 3.18887 3.20778 3.27478 3.30511 3.31623 3.32038 3.33988 3.34914 3.38740 3.68439 3.69120 3.70738 3.71895 3.72571 3.74251 3.74829 3.89299 3.89725 3.91021 3.91531 3.93424 3.94360 3.95923 4.99741 5.00163 5.01171 5.01589 5.03091 5.05011 5.06466 5.34134 5.37099 5.39155 5.41756 5.44927 5.45956 5.48893 5.63973 5.64694 5.66223 5.66861 5.68313 5.72246 5.73981 49.87049 49.89172 49.89544 49.91087 49.91702 49.93240 49.96551 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 -0.764801 0.409810 0.358723 0.321451 -0.713719 0.307978 -0.717064 0.339858 0.399258 0.394205 -0.756097 0.417719 -0.776458 0.374335 0.403920 -0.738272 0.318703 0.408986 -0.803006 0.407698 0.406774 -0.00000 -5.1341 -1.8486 4.0425 6.7910 -32.5215 -64.3489 -41.4214 0.9208 -3.8678 -4.7340 13.5758 -18.2517 4.6759 0.9208 -3.8678 -4.7340 -19.8777 -29.2698 37.5818 -26.2342 -23.7196 11.7140 -10.7845 7.5078 -4.1342 -6.4359 -471.0606 -917.2317 -269.6547 -29.2520 -46.3806 76.0552 23.5060 3.4438 -59.6575 -235.6351 -202.6052 -179.4273 11.5435 -12.6388 -13.7500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610092 RMSD=1.112e-09 Dipole=-2.5037462,0.9324164,-0.016343 Quadrupole=10.9905899,-6.0958531,-4.8947367,-1.6607587,-2.226623,-8.4558743 PG=C01 [X(H14O7)] 0 -0.8330871799 1.1881198413 -1.3643951357 0 -0.3520902448 1.65245692 -0.6358488831 0 -1.2389231806 1.8711855549 -1.9116030344 0 3.4278993759 0.9080860668 -0.3641888387 0 -0.2500520495 -2.7371160312 -0.3758470374 0 0.222698229 -2.9424676831 0.4401112718 0 -2.053487388 -0.7095853822 0.1954759679 0 -3.0041338292 -0.8227532819 0.072150206 0 -0.9416293661 -2.0913306944 -0.1150225868 0 -1.7705095052 -0.0180651507 -0.4449991537 0 2.7174012791 0.4306183975 0.0812522555 0 2.225818629 -0.0320056684 -0.6375644919 0 1.1389511453 -0.7775182322 -1.831276821 0 0.4498007803 -0.0849873109 -1.8283235702 0 0.7223695069 -1.5242328907 -1.3513292909 0 -0.9832102485 0.4642309893 2.4768192779 0 -1.6478147606 0.9857984454 2.9432627907 0 -1.4672852881 0.0282685214 1.7433416424 0 0.5791187073 2.0843545993 0.7947784233 0 1.3804234206 1.5496152764 0.6072997896 0 0.0755442732 1.562324499 1.4545397001 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:-.8331,1.1881,-1.3644;-.3521,1.6525,-.6358;-1.2389,1.8712,-1.9116;3.4279,.9081,-.3642;-.2501,-2.7371,-.3758;.2227,-2.9425,.4401;-2.0535,-.7096,.1955;-3.0041,-.8228,.0722;-.9416,-2.0913,-.115;-1.7705,-.0181,-.445;2.7174,.4306,.0813;2.2258,-.032,-.6376;1.139,-.7775,-1.8313;.4498,-.085,-1.8283;.7224,-1.5242,-1.3513;-.9832,.4642,2.4768;-1.6478,.9858,2.9433;-1.4673,.0283,1.7433;.5791,2.0844,.7948;1.3804,1.5496,.6073;.0755,1.5623,1.4545; 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/ CONF32 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 35 386.7733567730 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) -0.0177810019 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988811 0.000000 0.964737 1.569033 0.000000 4.385754 3.862151 5.010118 0.000000 4.089576 4.398450 4.957102 5.178316 0.000000 4.629544 4.754093 5.553211 5.074148 0.965117 0.000000 2.742965 3.027391 3.429821 5.742446 2.773025 3.197910 0.000000 3.289486 3.696115 3.782665 6.675122 3.383852 3.878277 0.965269 0.000000 3.511055 3.825541 4.360920 5.305786 0.981503 1.545402 1.800516 2.428631 0.000000 1.782956 2.199768 2.450057 5.280885 3.116057 3.648072 0.984116 1.561024 2.257068 0.000000 3.907643 3.380666 4.658241 0.964987 4.364546 4.210705 4.906576 5.857217 4.448287 4.540881 0.000000 3.372520 3.079453 4.153281 1.550324 3.676419 3.693869 4.411976 5.336795 3.814000 4.000989 0.986089 0.000000 2.823233 3.091445 3.560389 3.198889 2.808492 3.268903 3.782064 4.559631 3.000075 3.311117 2.758417 1.778207 0.000000 1.865967 2.254715 2.585602 3.463951 3.103751 3.655484 3.279076 4.010706 2.982766 2.616838 3.009043 2.138914 0.977004 0.000000 3.126735 3.428955 3.960990 3.769683 1.835281 2.338872 3.280494 4.050333 2.149173 3.050315 3.139090 2.235299 0.980547 1.540534 0.000000 3.911711 3.391002 4.615535 5.265570 4.350155 4.148252 2.779904 3.394539 3.640092 3.064225 4.408446 4.499278 4.960363 4.570494 4.638719 0.000000 4.388694 3.864373 4.951851 6.058725 5.179799 5.019548 3.254110 3.654278 4.395513 3.535974 5.249232 5.372456 5.802722 5.321147 5.510132 0.965040 0.000000 3.377202 3.089044 4.099648 5.401722 3.690524 3.657831 1.812167 2.424670 2.867496 2.209735 4.520623 4.394470 4.496627 4.055224 4.096564 0.981010 1.545725 0.000000 2.731225 1.760790 3.267295 3.292775 5.030355 5.051907 3.885342 4.670457 4.536161 3.387915 2.795750 3.040100 3.924270 3.406381 4.200976 2.809792 3.283602 3.052054 0.000000 2.986283 2.134853 3.648185 2.355315 4.690532 4.641884 4.131020 5.013867 4.378375 3.673327 1.821096 2.183095 3.379425 3.077376 3.703756 3.203112 3.865856 3.422650 0.981419 0.000000 2.985303 2.135584 3.626863 3.869636 4.684177 4.619943 3.358510 4.133281 4.104554 3.084444 3.185292 3.397421 4.171605 3.692004 4.221152 1.836253 2.349180 2.194780 0.980504 1.555856 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:.0377,-.2265,1.9751;.2978,-1.0223,1.449;.0406,-.491,2.9028;3.4063,-.6145,-.8064;-.7234,2.5052,-.9716;-.6586,2.2218,-1.8919;-2.0875,.5278,.4135;-2.9177,.7066,.8725;-1.2929,1.8343,-.537;-1.4304,.2952,1.1082;2.4903,-.4466,-1.0591;2.2173,.3426,-.5347;1.5272,1.639,.4678;1.069,1.0702,1.1166;.7989,2.008,-.0753;-1.7279,-1.7223,-1.1788;-2.3802,-2.4024,-.9711;-1.9823,-.9474,-.6336;.6859,-2.1835,.1835;1.3512,-1.6475,-.2994;-.1369,-2.0994,-.3431; 1.1229212 1.1049202 0.8176392 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= 3.09D-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 -535.361009240298 -535.361009240 1 5.335103882295e+02 -2.039457651648e+03 5.838220492359e+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 7.8740 157.46 0.0264 0.000 34 36 -0.11925 35 36 0.67494 -535.071644237 2 Singlet-A 7.9013 156.92 0.0547 0.000 34 36 0.67600 35 36 0.11810 3 Singlet-A 7.9936 155.10 0.0570 0.000 31 36 -0.17406 31 37 0.10871 32 36 -0.17725 33 36 0.62123 4 Singlet-A 8.0207 154.58 0.0403 0.000 30 36 -0.14535 32 36 0.63297 32 38 -0.12780 33 36 0.17617 5 Singlet-A 8.0930 153.20 0.0693 0.000 30 36 -0.12955 31 36 0.63606 33 36 0.17878 33 37 0.15775 6 Singlet-A 8.1385 152.34 0.1344 0.000 30 36 0.65081 31 36 0.13123 32 36 0.16062 7 Singlet-A 8.2737 149.85 0.1154 0.000 29 36 0.68239 8 Singlet-A 8.9204 138.99 0.0310 0.000 31 36 0.10526 31 37 -0.17779 33 36 0.14304 33 37 -0.38727 33 40 -0.11581 35 37 0.46512 9 Singlet-A 9.0368 137.20 0.0267 0.000 31 36 -0.12251 31 39 0.14017 33 37 0.25389 33 38 -0.10864 33 39 -0.12156 34 37 0.53808 35 37 0.16128 10 Singlet-A 9.0615 136.83 0.0463 0.000 32 37 0.12085 32 38 -0.11622 33 37 0.33039 34 37 -0.34969 34 38 -0.11768 35 37 0.40244 11 Singlet-A 9.0834 136.49 0.0138 0.000 32 36 -0.11741 32 38 -0.33651 33 38 0.14439 34 37 0.10314 34 38 -0.33464 35 37 -0.10554 35 38 0.39425 12 Singlet-A 9.1126 136.06 0.0130 0.000 31 37 0.40847 31 38 -0.11868 31 39 -0.16895 33 36 -0.11413 33 38 0.16505 33 39 0.23242 34 37 0.21192 34 38 0.16605 34 39 0.12271 35 37 0.21733 35 38 0.11028 13 Singlet-A 9.2037 134.71 0.0172 0.000 32 38 0.47839 34 38 -0.10566 35 38 0.42405 35 39 -0.12103 14 Singlet-A 9.2074 134.66 0.0259 0.000 30 38 0.11674 31 37 -0.13746 32 38 -0.12589 34 38 0.50661 34 39 -0.12209 35 38 0.32631 15 Singlet-A 9.2618 133.87 0.0161 0.000 28 36 -0.26355 30 38 -0.13371 31 37 -0.13642 32 37 -0.16992 33 37 0.16337 34 39 0.43346 35 39 0.30935 16 Singlet-A 9.3020 133.29 0.0222 0.000 29 36 -0.10610 29 38 0.15268 29 39 -0.11866 30 37 0.20260 30 38 0.34178 30 39 -0.28425 32 38 0.12557 33 37 0.10293 34 38 -0.17859 35 39 0.26262 17 Singlet-A 9.3157 133.09 0.0083 0.000 28 36 0.21942 30 37 0.13937 30 38 -0.13516 30 39 0.15871 31 37 -0.17783 32 37 0.50403 35 39 0.14863 18 Singlet-A 9.3495 132.61 0.0206 0.000 29 37 0.22793 29 40 -0.12486 30 37 -0.30646 31 37 0.24639 31 39 0.15278 32 37 0.19158 33 37 -0.10828 33 38 -0.16279 33 39 -0.12110 35 39 0.30981 19 Singlet-A 9.3802 132.18 0.0109 0.000 28 36 0.22821 30 38 -0.12338 30 39 0.13884 32 37 -0.28350 33 37 0.10089 34 39 -0.34143 35 39 0.36943 20 Singlet-A 9.4285 131.50 0.0151 0.000 28 36 0.21478 30 37 0.29697 31 37 0.25806 31 38 0.31226 31 39 0.15333 32 37 -0.14090 33 38 -0.11895 33 39 -0.16159 34 39 0.24442 PT1873.400S Mon Apr 24 17:22:01 2023 -19.13330 -19.12984 -19.12370 -19.12330 -19.12092 -19.11377 -19.11219 -1.02990 -1.01735 -1.01394 -1.01205 -1.00563 -0.99777 -0.98992 -0.55071 -0.53741 -0.53153 -0.52930 -0.52799 -0.52128 -0.51990 -0.43748 -0.41782 -0.41241 -0.40254 -0.39206 -0.38826 -0.37228 -0.33321 -0.32768 -0.32401 -0.32229 -0.32032 -0.31570 -0.31489 0.00707 0.04685 0.05164 0.05629 0.07981 0.09559 0.10764 0.11291 0.11459 0.12530 0.14227 0.15015 0.15390 0.15994 0.16767 0.17093 0.18030 0.18615 0.19270 0.20523 0.21177 0.21578 0.22785 0.23020 0.24117 0.25428 0.25849 0.26686 0.27048 0.27120 0.28028 0.28190 0.29159 0.29497 0.31673 0.32991 0.36478 0.39446 0.39863 0.45381 0.46900 0.47379 0.50855 0.51689 0.52155 0.54078 0.54662 0.57335 0.57748 0.57935 0.60303 0.61492 0.62497 0.62977 0.64254 0.67184 0.92731 0.94131 0.96802 0.97089 0.98057 0.98621 0.99736 1.00324 1.00941 1.02816 1.03401 1.04433 1.05631 1.06953 1.08679 1.08890 1.09736 1.09888 1.11286 1.12220 1.13220 1.19788 1.23787 1.25481 1.25705 1.26766 1.28797 1.29205 1.31258 1.32433 1.35515 1.37148 1.37593 1.38754 1.40518 1.41489 1.43263 1.43961 1.45423 1.49599 1.50271 1.54199 1.57147 1.59306 1.60438 1.60612 1.62059 1.64138 1.67346 1.71741 1.74933 1.76711 1.76868 1.79078 1.80066 1.84578 2.02136 2.03079 2.03536 2.03692 2.05244 2.20595 2.25093 2.28437 2.29721 2.33828 2.35335 2.37497 2.39436 2.43852 2.54048 2.56961 2.57850 2.59335 2.59445 2.68097 2.69073 2.70834 2.72408 2.75471 2.75736 2.79093 2.80556 2.83872 3.06425 3.07532 3.08621 3.08863 3.09959 3.10249 3.11724 3.12893 3.13373 3.14178 3.15238 3.17828 3.18887 3.20778 3.27478 3.30511 3.31623 3.32038 3.33988 3.34914 3.38740 3.68439 3.69120 3.70738 3.71895 3.72571 3.74251 3.74829 3.89299 3.89725 3.91021 3.91531 3.93424 3.94360 3.95923 4.99741 5.00163 5.01171 5.01589 5.03091 5.05011 5.06466 5.34134 5.37099 5.39155 5.41756 5.44927 5.45956 5.48893 5.63973 5.64694 5.66223 5.66861 5.68313 5.72246 5.73981 49.87049 49.89172 49.89544 49.91087 49.91702 49.93240 49.96551 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 -0.764801 0.409810 0.358723 0.321451 -0.713719 0.307978 -0.717064 0.339858 0.399258 0.394205 -0.756097 0.417719 -0.776458 0.374335 0.403920 -0.738272 0.318703 0.408986 -0.803006 0.407698 0.406774 -0.00000 -5.1341 -1.8486 4.0425 6.7910 -32.5215 -64.3489 -41.4214 0.9208 -3.8678 -4.7340 13.5758 -18.2517 4.6759 0.9208 -3.8678 -4.7340 -19.8777 -29.2698 37.5818 -26.2342 -23.7196 11.7140 -10.7845 7.5078 -4.1342 -6.4359 -471.0606 -917.2317 -269.6547 -29.2520 -46.3806 76.0552 23.5060 3.4438 -59.6575 -235.6351 -202.6052 -179.4273 11.5435 -12.6388 -13.7500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610092 RMSD=1.112e-09 PG=C01 [X(H14O7)] 0 -0.8330871799 1.1881198413 -1.3643951357 0 -0.3520902448 1.65245692 -0.6358488831 0 -1.2389231806 1.8711855549 -1.9116030344 0 3.4278993759 0.9080860668 -0.3641888387 0 -0.2500520495 -2.7371160312 -0.3758470374 0 0.222698229 -2.9424676831 0.4401112718 0 -2.053487388 -0.7095853822 0.1954759679 0 -3.0041338292 -0.8227532819 0.072150206 0 -0.9416293661 -2.0913306944 -0.1150225868 0 -1.7705095052 -0.0180651507 -0.4449991537 0 2.7174012791 0.4306183975 0.0812522555 0 2.225818629 -0.0320056684 -0.6375644919 0 1.1389511453 -0.7775182322 -1.831276821 0 0.4498007803 -0.0849873109 -1.8283235702 0 0.7223695069 -1.5242328907 -1.3513292909 0 -0.9832102485 0.4642309893 2.4768192779 0 -1.6478147606 0.9857984454 2.9432627907 0 -1.4672852881 0.0282685214 1.7433416424 0 0.5791187073 2.0843545993 0.7947784233 0 1.3804234206 1.5496152764 0.6072997896 0 0.0755442732 1.562324499 1.4545397001 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:-.8331,1.1881,-1.3644;-.3521,1.6525,-.6358;-1.2389,1.8712,-1.9116;3.4279,.9081,-.3642;-.2501,-2.7371,-.3758;.2227,-2.9425,.4401;-2.0535,-.7096,.1955;-3.0041,-.8228,.0722;-.9416,-2.0913,-.115;-1.7705,-.0181,-.445;2.7174,.4306,.0813;2.2258,-.032,-.6376;1.139,-.7775,-1.8313;.4498,-.085,-1.8283;.7224,-1.5242,-1.3513;-.9832,.4642,2.4768;-1.6478,.9858,2.9433;-1.4673,.0283,1.7433;.5791,2.0844,.7948;1.3804,1.5496,.6073;.0755,1.5623,1.4545; 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/ CONF32 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 35 386.7733567730 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) -0.0177810019 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988811 0.000000 0.964737 1.569033 0.000000 4.385754 3.862151 5.010118 0.000000 4.089576 4.398450 4.957102 5.178316 0.000000 4.629544 4.754093 5.553211 5.074148 0.965117 0.000000 2.742965 3.027391 3.429821 5.742446 2.773025 3.197910 0.000000 3.289486 3.696115 3.782665 6.675122 3.383852 3.878277 0.965269 0.000000 3.511055 3.825541 4.360920 5.305786 0.981503 1.545402 1.800516 2.428631 0.000000 1.782956 2.199768 2.450057 5.280885 3.116057 3.648072 0.984116 1.561024 2.257068 0.000000 3.907643 3.380666 4.658241 0.964987 4.364546 4.210705 4.906576 5.857217 4.448287 4.540881 0.000000 3.372520 3.079453 4.153281 1.550324 3.676419 3.693869 4.411976 5.336795 3.814000 4.000989 0.986089 0.000000 2.823233 3.091445 3.560389 3.198889 2.808492 3.268903 3.782064 4.559631 3.000075 3.311117 2.758417 1.778207 0.000000 1.865967 2.254715 2.585602 3.463951 3.103751 3.655484 3.279076 4.010706 2.982766 2.616838 3.009043 2.138914 0.977004 0.000000 3.126735 3.428955 3.960990 3.769683 1.835281 2.338872 3.280494 4.050333 2.149173 3.050315 3.139090 2.235299 0.980547 1.540534 0.000000 3.911711 3.391002 4.615535 5.265570 4.350155 4.148252 2.779904 3.394539 3.640092 3.064225 4.408446 4.499278 4.960363 4.570494 4.638719 0.000000 4.388694 3.864373 4.951851 6.058725 5.179799 5.019548 3.254110 3.654278 4.395513 3.535974 5.249232 5.372456 5.802722 5.321147 5.510132 0.965040 0.000000 3.377202 3.089044 4.099648 5.401722 3.690524 3.657831 1.812167 2.424670 2.867496 2.209735 4.520623 4.394470 4.496627 4.055224 4.096564 0.981010 1.545725 0.000000 2.731225 1.760790 3.267295 3.292775 5.030355 5.051907 3.885342 4.670457 4.536161 3.387915 2.795750 3.040100 3.924270 3.406381 4.200976 2.809792 3.283602 3.052054 0.000000 2.986283 2.134853 3.648185 2.355315 4.690532 4.641884 4.131020 5.013867 4.378375 3.673327 1.821096 2.183095 3.379425 3.077376 3.703756 3.203112 3.865856 3.422650 0.981419 0.000000 2.985303 2.135584 3.626863 3.869636 4.684177 4.619943 3.358510 4.133281 4.104554 3.084444 3.185292 3.397421 4.171605 3.692004 4.221152 1.836253 2.349180 2.194780 0.980504 1.555856 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:.0377,-.2265,1.9751;.2978,-1.0223,1.449;.0406,-.491,2.9028;3.4063,-.6145,-.8064;-.7234,2.5052,-.9716;-.6586,2.2218,-1.8919;-2.0875,.5278,.4135;-2.9177,.7066,.8725;-1.2929,1.8343,-.537;-1.4304,.2952,1.1082;2.4903,-.4466,-1.0591;2.2173,.3426,-.5347;1.5272,1.639,.4678;1.069,1.0702,1.1166;.7989,2.008,-.0753;-1.7279,-1.7223,-1.1788;-2.3802,-2.4024,-.9711;-1.9823,-.9474,-.6336;.6859,-2.1835,.1835;1.3512,-1.6475,-.2994;-.1369,-2.0994,-.3431; 1.1229212 1.1049202 0.8176392 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= 2.05D-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 -535.366486388677 -535.380098212306 -0.013611823629 -535.380161172214 -0.000062959908 -535.380173204607 -0.000012032393 -535.380179852729 -0.000006648121 -535.380179900967 -0.000000048239 -535.380179908614 -0.000000007647 -535.380179908920 -0.000000000306 -535.380179909 8 5.334626303659e+02 -2.039590598853e+03 5.839835836357e+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. PT531.300S Mon Apr 24 17:23:08 2023 -19.13304 -19.12948 -19.12353 -19.12318 -19.12065 -19.11367 -19.11198 -1.02898 -1.01636 -1.01285 -1.01099 -1.00455 -0.99664 -0.98876 -0.54969 -0.53630 -0.53042 -0.52805 -0.52692 -0.52012 -0.51878 -0.43753 -0.41797 -0.41264 -0.40263 -0.39232 -0.38851 -0.37259 -0.33340 -0.32786 -0.32428 -0.32255 -0.32057 -0.31593 -0.31514 0.00598 0.04516 0.05012 0.05462 0.07777 0.09378 0.10625 0.11202 0.11397 0.12414 0.14122 0.14901 0.15274 0.15767 0.16593 0.16925 0.17887 0.18409 0.19048 0.20290 0.20882 0.21304 0.22419 0.22641 0.23800 0.25198 0.25463 0.26163 0.26880 0.26962 0.27636 0.27834 0.28867 0.29189 0.30715 0.32260 0.35101 0.37251 0.37423 0.42819 0.44724 0.45968 0.47991 0.48730 0.49315 0.50418 0.51053 0.51805 0.53828 0.54236 0.54895 0.55435 0.56143 0.56972 0.57239 0.58205 0.60374 0.63776 0.64523 0.66744 0.67489 0.68595 0.71014 0.71800 0.73018 0.74101 0.75558 0.76384 0.78069 0.78503 0.80073 0.81599 0.83150 0.84573 0.85283 0.86320 0.86463 0.87445 0.88301 0.89419 0.90912 0.91870 0.92682 0.93378 0.93836 0.94961 0.95337 0.97196 0.98100 0.99365 1.00063 1.00489 1.03105 1.03453 1.04355 1.04638 1.05107 1.07043 1.07572 1.08154 1.09172 1.10840 1.11141 1.12034 1.13292 1.13812 1.14394 1.16135 1.18217 1.19184 1.20360 1.21381 1.24840 1.25486 1.26122 1.27411 1.28539 1.30644 1.31455 1.33149 1.34600 1.36944 1.37221 1.38686 1.40473 1.44201 1.44993 1.46226 1.47459 1.49014 1.52040 1.53429 1.54665 1.55490 1.57365 1.57861 1.58405 1.60361 1.63153 1.63819 1.65968 1.68599 1.72251 1.74857 1.77345 1.79560 1.82446 1.84513 1.92355 1.96346 1.98656 2.06768 2.11117 2.15932 2.16803 2.19314 2.22718 2.24268 2.28056 2.32824 2.34275 2.68852 2.71045 2.71915 2.73699 2.74577 2.75216 2.76920 2.78197 2.79946 2.84600 2.86424 2.88857 2.92428 3.00454 3.04902 3.11198 3.11791 3.15400 3.17380 3.19419 3.19755 3.22467 3.23356 3.24097 3.27465 3.28449 3.29770 3.31922 3.32679 3.33913 3.36958 3.38501 3.41000 3.41843 3.43137 3.44100 3.45249 3.46877 3.47071 3.49116 3.50471 3.51294 3.51815 3.53520 3.54733 3.55809 3.57028 3.58770 3.62295 3.73863 3.79716 3.80958 3.83633 3.85871 3.89364 3.94597 4.01547 4.02753 4.04402 4.05349 4.07263 4.12852 4.15084 4.16551 4.16971 4.18355 4.19189 4.20838 4.21604 4.25494 4.30486 4.31611 4.34341 4.35386 4.36306 4.38881 4.41874 4.62785 4.64229 4.64543 4.65454 4.65510 4.74544 4.76313 4.82763 4.84735 4.85286 4.87252 4.88669 4.89243 4.89599 5.01436 5.02100 5.02605 5.04059 5.05702 5.14052 5.14564 5.15419 5.17494 5.19626 5.20044 5.22897 5.23215 5.26165 5.26538 5.28077 5.29113 5.30213 5.31267 5.31962 5.33298 5.34691 5.35532 5.36163 5.37437 5.38232 5.39336 5.41547 5.42251 5.43086 5.44526 5.46248 5.46796 5.52940 5.55630 5.57732 5.58415 5.59100 5.59785 5.60393 5.61327 5.62170 5.64597 5.67935 5.68687 5.70800 5.73017 5.73565 5.76745 5.78118 5.80911 5.83590 5.85369 5.87390 5.90940 5.92723 6.93266 6.94191 6.95325 6.97558 6.98838 6.98968 6.99288 7.00499 7.03142 7.04272 7.08160 7.08859 7.10467 7.17173 14.36009 14.36246 14.36537 14.36760 14.37548 14.38493 14.38872 14.39018 14.39285 14.39661 14.41061 14.41085 14.43650 14.44936 14.45272 14.46036 14.46898 14.47653 14.48394 14.49372 14.50639 14.66487 14.67709 14.67847 14.68299 14.68584 14.69568 14.71591 15.05389 15.05887 15.06270 15.07024 15.07196 15.07817 15.08783 49.99987 50.00672 50.00867 50.03873 50.05669 50.05904 50.08259 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 -0.750689 0.455773 0.318698 0.296709 -0.770063 0.283793 -0.736976 0.300734 0.475238 0.441466 -0.802345 0.494057 -0.844130 0.395012 0.441254 -0.779676 0.294249 0.471705 -0.886003 0.451466 0.449728 -0.00000 -4.9563 -1.7444 3.8932 6.5395 -32.6400 -63.0781 -41.0137 0.8453 -3.7853 -4.5479 12.9373 -17.5009 4.5636 0.8453 -3.7853 -4.5479 -18.9967 -27.7932 36.5352 -25.1705 -22.8952 11.5528 -10.2836 6.9839 -4.2116 -6.3699 -473.7492 -899.8620 -267.0141 -29.3443 -46.2296 74.4336 21.2645 3.1228 -57.6473 -233.5572 -201.5902 -178.2372 12.4984 -11.4907 -13.2502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3801799 RMSD=8.223e-09 Dipole=-2.4157075,0.8850864,-0.0217218 Quadrupole=10.5487611,-5.8304802,-4.7182809,-1.6186491,-2.0547795,-8.111905 PG=C01 [X(H14O7)] 0 -0.8330871799 1.1881198413 -1.3643951357 0 -0.3520902448 1.65245692 -0.6358488831 0 -1.2389231806 1.8711855549 -1.9116030344 0 3.4278993759 0.9080860668 -0.3641888387 0 -0.2500520495 -2.7371160312 -0.3758470374 0 0.222698229 -2.9424676831 0.4401112718 0 -2.053487388 -0.7095853822 0.1954759679 0 -3.0041338292 -0.8227532819 0.072150206 0 -0.9416293661 -2.0913306944 -0.1150225868 0 -1.7705095052 -0.0180651507 -0.4449991537 0 2.7174012791 0.4306183975 0.0812522555 0 2.225818629 -0.0320056684 -0.6375644919 0 1.1389511453 -0.7775182322 -1.831276821 0 0.4498007803 -0.0849873109 -1.8283235702 0 0.7223695069 -1.5242328907 -1.3513292909 0 -0.9832102485 0.4642309893 2.4768192779 0 -1.6478147606 0.9857984454 2.9432627907 0 -1.4672852881 0.0282685214 1.7433416424 0 0.5791187073 2.0843545993 0.7947784233 0 1.3804234206 1.5496152764 0.6072997896 0 0.0755442732 1.562324499 1.4545397001