Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF15 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:1.0008,-1.5227,1.5241;1.7445,-1.0301,1.1641;.4202,-.8284,1.9018;.2638,.9464,-1.8412;-.4445,-2.0092,-.7033;-.6336,-2.949,-.7859;-2.2068,.1388,-.0744;-1.8439,.3307,.8056;.0873,-1.9114,.1226;-1.7532,-.6836,-.3281;-.2358,1.6694,-1.4112;-.9959,1.2107,-1.0032;1.0085,-.5722,-2.5364;.5242,-1.1754,-1.9362;.5402,-.6428,-3.3735;-.6034,.5638,2.2648;-.706,.8277,3.1844;-.0053,1.2325,1.8508;1.0627,2.167,.8992;.635,2.026,.0195;1.8444,1.6057,.8768; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071438/Gau-36260.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071438/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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/ CONF15 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 R23 1 1 1 3 4 4 5 5 5 5 7 7 7 8 11 11 13 13 16 16 18 19 19 2 3 9 16 11 13 6 9 10 14 8 10 12 16 12 20 14 15 17 18 19 20 21 0.962 0.9807 1.7175 1.7657 0.9783 1.8286 0.9622 0.9871 1.9002 1.7759 0.9711 0.9728 1.8649 1.9293 0.977 1.7124 0.9791 0.9618 0.9623 0.9881 1.7087 0.9882 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 6 9 9 10 8 8 10 7 5 4 4 12 4 4 14 3 3 3 8 8 17 18 18 20 1 1 1 5 5 5 5 5 5 7 7 7 8 10 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 9 9 9 10 14 10 14 14 10 12 12 16 7 12 20 20 14 15 15 8 17 18 17 18 18 20 21 21 103.8511 102.8119 99.1875 105.9326 124.2628 120.4101 97.8613 103.9134 100.6705 103.2504 95.4532 93.0537 161.7267 164.2233 103.5261 105.154 98.3085 94.4236 101.1651 104.3273 97.0064 118.3287 95.5443 133.4249 98.8642 106.2211 98.4644 101.6307 104.3336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 11 1 7 5 16 11 1 11 1 7 5 16 11 3 4 9 12 14 18 20 3 4 9 12 14 18 20 16 13 5 11 13 19 19 16 13 5 11 13 19 19 4 1 4 1 11 1 1 4 1 4 1 11 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.7056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1688 173.0075 169.4296 170.0754 171.3651 175.6424 180.7827 172.6962 182.5586 179.1952 178.3852 172.9452 185.0034 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 2 3 3 3 2 2 2 9 9 9 6 6 9 9 10 10 8 8 10 10 12 12 20 20 6 9 14 10 12 8 12 7 7 7 4 4 12 12 3 3 8 8 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 7 7 7 7 8 8 8 11 11 11 11 16 16 16 16 16 16 5 5 5 5 5 5 16 16 16 16 16 16 13 13 13 13 13 13 11 11 11 11 13 13 13 13 10 10 10 8 8 10 10 16 16 16 19 19 19 19 19 19 19 19 19 19 6 10 14 6 10 14 8 17 18 8 17 18 4 15 4 15 4 15 4 20 4 20 14 15 14 15 7 7 7 16 16 5 5 3 17 18 18 21 18 21 20 21 20 21 20 21 126.8617 -103.8142 -1.9543 -127.335 1.9891 103.849 105.5006 -104.7238 6.374 1.6604 151.436 -97.4661 160.7665 59.7077 -79.7587 179.1825 20.1196 -80.9392 110.4194 4.2986 7.11 -99.0108 -19.4264 85.4989 81.6327 -173.4421 162.7994 47.3729 -58.4714 44.4107 -50.0317 -52.4798 43.8547 -39.1577 -179.9273 57.6009 -98.359 4.9497 7.4742 110.783 87.3933 -18.2265 -9.6725 -115.2923 -151.426 102.9542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 393.0723171526 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 52 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00075 0.00105 0.00205 0.00343 0.00495 0.00553 0.00638 0.00722 0.00926 0.01131 0.01363 0.01560 0.01769 0.01852 0.02131 0.02338 0.02811 0.03327 0.03355 0.03775 0.04393 0.04666 0.04771 0.05154 0.05482 0.05484 0.05585 0.05726 0.06103 0.06383 0.06731 0.06837 0.06928 0.07392 0.07579 0.08313 0.08520 0.09416 0.09983 0.10213 0.12724 0.14941 0.46404 0.46860 0.48147 0.48979 0.49668 0.49741 0.51494 0.51766 0.53551 0.55007 0.55078 0.55324 0.56781 0.62639 -1.02843831e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.82391 1.85799 3.30971 3.36494 1.85304 3.46892 1.82364 1.86578 3.55372 3.38366 1.84718 1.84618 3.51078 3.51879 1.85362 3.33269 1.85647 1.82356 1.82345 1.86560 3.31671 1.86684 1.82381 1.83576 1.93727 1.78451 1.85532 2.15532 2.09727 1.66753 1.92199 1.71704 1.80951 1.67076 1.65018 2.90298 2.88089 1.80468 1.82846 1.70785 1.68438 1.93796 1.83368 1.58749 2.10264 1.90850 2.20739 1.75953 1.85897 1.72175 1.92510 1.83796 3.04155 2.98466 3.01272 2.95023 2.99522 3.07438 3.06255 3.05133 3.06446 3.26448 3.12289 3.08242 2.94217 3.26830 1.82614 -2.25321 -0.52939 -2.53031 -0.32648 1.39734 2.32437 -1.63011 0.56393 0.31847 2.64718 -1.44197 2.57231 0.60403 -1.52324 2.79166 0.18455 -1.78373 1.82425 -0.01891 0.01184 -1.83132 -0.17266 1.70822 1.57186 -2.83045 2.85893 0.87404 -1.06894 0.95794 -0.71949 -0.73151 0.96199 -1.08071 2.93316 0.83758 -1.61058 0.36085 0.22981 2.20124 1.38525 -0.50887 -0.22899 -2.12311 -2.54609 1.84298 -0.00002 -0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00007 0.00023 0.00001 -0.00009 0.00000 -0.00000 0.00018 0.00015 -0.00001 -0.00001 0.00015 0.00002 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00006 0.00001 0.00000 -0.00002 0.00012 0.00001 -0.00005 -0.00007 0.00021 -0.00010 -0.00012 0.00005 0.00003 -0.00004 0.00007 -0.00008 -0.00013 0.00001 -0.00040 0.00018 0.00007 -0.00016 -0.00002 -0.00014 -0.00021 -0.00022 0.00026 0.00032 -0.00000 -0.00018 0.00006 0.00000 -0.00012 -0.00002 0.00007 0.00005 -0.00005 0.00007 0.00006 0.00012 0.00001 -0.00004 -0.00001 0.00011 -0.00001 -0.00003 0.00002 -0.00012 -0.00010 0.00005 -0.00009 -0.00006 0.00033 0.00048 0.00004 0.00024 0.00038 -0.00005 0.00005 0.00022 0.00006 0.00024 -0.00005 0.00013 -0.00006 0.00032 -0.00009 0.00028 0.00002 -0.00000 0.00014 0.00012 0.00006 0.00023 0.00037 0.00095 0.00088 -0.00026 -0.00028 -0.00105 -0.00079 -0.00127 -0.00043 -0.00043 -0.00042 -0.00042 0.00038 0.00044 0.00044 0.00050 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 0.00023 0.00001 -0.00009 0.00000 -0.00000 0.00018 0.00015 -0.00001 -0.00001 0.00015 0.00002 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00006 0.00001 0.00000 -0.00002 0.00012 0.00001 -0.00005 -0.00007 0.00021 -0.00010 -0.00012 0.00005 0.00003 -0.00004 0.00007 -0.00008 -0.00013 0.00001 -0.00040 0.00018 0.00007 -0.00016 -0.00002 -0.00014 -0.00021 -0.00022 0.00026 0.00032 -0.00000 -0.00018 0.00006 0.00000 -0.00012 -0.00002 0.00007 0.00005 -0.00005 0.00007 0.00006 0.00012 0.00001 -0.00004 -0.00001 0.00011 -0.00001 -0.00003 0.00002 -0.00012 -0.00010 0.00005 -0.00009 -0.00006 0.00033 0.00048 0.00004 0.00024 0.00038 -0.00005 0.00005 0.00022 0.00006 0.00024 -0.00005 0.00013 -0.00006 0.00032 -0.00009 0.00028 0.00002 -0.00000 0.00014 0.00012 0.00006 0.00023 0.00037 0.00095 0.00088 -0.00026 -0.00028 -0.00105 -0.00079 -0.00127 -0.00043 -0.00043 -0.00042 -0.00042 0.00038 0.00044 0.00044 0.00050 -0.00006 0.00000 1.82392 1.85797 3.30978 3.36517 1.85305 3.46883 1.82365 1.86578 3.55390 3.38381 1.84717 1.84618 3.51093 3.51881 1.85362 3.33263 1.85645 1.82356 1.82345 1.86559 3.31677 1.86685 1.82381 1.83574 1.93739 1.78452 1.85527 2.15525 2.09749 1.66743 1.92186 1.71708 1.80953 1.67072 1.65025 2.90289 2.88076 1.80469 1.82806 1.70803 1.68445 1.93780 1.83367 1.58735 2.10243 1.90829 2.20766 1.75985 1.85896 1.72156 1.92516 1.83796 3.04143 2.98464 3.01279 2.95028 2.99517 3.07445 3.06261 3.05145 3.06448 3.26444 3.12289 3.08253 2.94216 3.26827 1.82616 -2.25333 -0.52949 -2.53026 -0.32656 1.39728 2.32470 -1.62963 0.56397 0.31871 2.64756 -1.44202 2.57236 0.60425 -1.52318 2.79190 0.18450 -1.78361 1.82419 -0.01860 0.01175 -1.83104 -0.17264 1.70822 1.57200 -2.83033 2.85900 0.87427 -1.06857 0.95889 -0.71861 -0.73176 0.96171 -1.08176 2.93237 0.83631 -1.61101 0.36042 0.22939 2.20082 1.38563 -0.50843 -0.22855 -2.12260 -2.54616 1.84298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.001145 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.182164e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 3 4 4 5 5 5 5 7 7 7 8 11 11 13 13 16 16 18 19 19 2 3 9 16 11 13 6 9 10 14 8 10 12 16 12 20 14 15 17 18 19 20 21 0.9652 0.9832 1.7514 1.7806 0.9806 1.8357 0.965 0.9873 1.8805 1.7906 0.9775 0.977 1.8578 1.8621 0.9809 1.7636 0.9824 0.965 0.9649 0.9872 1.7551 0.9879 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 6 9 9 10 8 8 10 7 5 4 4 12 4 4 14 3 3 3 8 8 17 18 18 20 1 1 1 5 5 5 5 5 5 7 7 7 8 10 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 9 9 9 10 14 10 14 14 10 12 12 16 7 12 20 20 14 15 15 8 17 18 17 18 18 20 21 21 105.1815 110.9977 102.2447 106.3022 123.4907 120.1648 95.5422 110.1216 98.3789 103.6772 95.7274 94.5486 166.3284 165.063 103.4008 104.7631 97.8526 96.5077 111.0368 105.0623 90.9565 120.4723 109.3492 126.4744 100.8135 106.511 98.6488 110.2999 105.3072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 11 1 7 5 16 11 1 11 1 7 5 16 3 4 9 12 14 18 20 3 4 9 12 14 18 16 13 5 11 13 19 19 16 13 5 11 13 19 4 1 4 1 11 1 1 4 1 4 1 11 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.2681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0085 172.6164 169.036 171.6132 176.1488 175.4713 174.8284 175.5809 187.041 178.9286 176.6094 168.5738 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 2 3 3 3 2 2 2 9 9 9 6 6 9 9 10 10 8 8 10 10 12 12 20 20 6 9 14 10 12 8 12 7 7 7 4 4 12 12 3 3 8 8 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 7 7 7 7 8 8 8 11 11 11 11 16 16 16 16 16 5 5 5 5 5 5 16 16 16 16 16 16 13 13 13 13 13 13 11 11 11 11 13 13 13 13 10 10 10 8 8 10 10 16 16 16 19 19 19 19 19 19 19 19 19 6 10 14 6 10 14 8 17 18 8 17 18 4 15 4 15 4 15 4 20 4 20 14 15 14 15 7 7 7 16 16 5 5 3 17 18 18 21 18 21 20 21 20 21 20 104.6301 -129.0995 -30.332 -144.9761 -18.7057 80.0618 133.1764 -93.3984 32.3107 18.2469 151.6721 -82.6187 147.3825 34.6082 -87.2754 159.9503 10.574 -102.2004 104.5217 -1.0837 0.6783 -104.927 -9.8927 97.8735 90.0607 -162.1731 163.8049 50.0786 -61.2459 54.8862 -41.2237 -41.9124 55.1179 -61.9204 168.0576 47.99 -92.2792 20.6752 13.1671 126.1215 79.3689 -29.1559 -13.1202 -121.645 -145.8804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188549326 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:1.0008,-1.5227,1.5241;1.7445,-1.0301,1.1641;.4202,-.8284,1.9018;.2638,.9464,-1.8412;-.4445,-2.0092,-.7033;-.6336,-2.949,-.7859;-2.2068,.1388,-.0744;-1.8439,.3307,.8056;.0873,-1.9114,.1226;-1.7532,-.6836,-.3281;-.2358,1.6694,-1.4112;-.9959,1.2107,-1.0032;1.0084,-.5721,-2.5364;.5241,-1.1754,-1.9362;.5402,-.6428,-3.3735;-.6034,.5638,2.2648;-.706,.8277,3.1844;-.0053,1.2325,1.8508;1.0627,2.167,.8992;.635,2.026,.0195;1.8444,1.6057,.8768; 0.000000 0.961960 0.000000 0.980683 1.529312 0.000000 4.238411 3.889786 4.145396 0.000000 2.699352 3.039305 2.988020 3.245339 0.000000 3.168839 3.624915 3.582037 4.134375 0.962171 0.000000 3.950163 4.302637 3.426627 3.142826 2.848645 3.537687 0.000000 3.470305 3.854421 2.769672 3.438965 3.116081 3.841081 0.971067 0.000000 1.717462 2.146570 2.109326 3.471984 0.987122 1.556157 3.082983 3.036923 0.000000 3.423338 3.818500 3.117264 3.002408 1.900207 2.568115 0.972779 1.523911 2.257943 0.000000 4.509295 4.223802 4.200621 0.978305 3.751881 4.677434 2.830996 3.048279 3.908816 3.001992 0.000000 4.224313 4.150640 3.821290 1.535831 3.280512 4.181079 1.864927 2.182917 3.491166 2.148846 0.977028 0.000000 4.170217 3.800629 4.484338 1.828634 2.745290 3.377862 4.111493 4.485482 3.116464 3.537752 2.799735 3.089749 0.000000 3.510125 3.334941 3.855032 2.139803 1.775870 2.410253 3.556832 3.923386 2.229610 2.830929 2.990909 2.978965 0.979112 0.000000 4.997230 4.710609 5.279929 2.224872 3.157030 3.659495 4.363537 4.908767 3.746614 3.812553 3.130303 3.378346 0.961788 1.532893 0.000000 2.734097 3.043782 1.765710 4.213889 3.931256 4.652654 2.867627 1.929320 3.345540 3.098586 3.856161 3.354400 5.190312 4.684429 5.878220 0.000000 3.345793 3.679460 2.378306 5.119687 4.819847 5.480204 3.653390 2.683419 4.184167 3.964726 4.695669 4.215090 6.134076 5.634399 6.835348 0.962299 0.000000 2.951248 2.941545 2.105023 3.712764 4.150279 4.983160 3.122387 2.299140 3.588803 3.387394 3.299156 3.021079 4.850941 4.518759 5.577395 0.988066 1.559970 0.000000 3.742739 3.279712 3.223500 3.104432 4.720215 5.647175 3.968803 3.439336 4.264764 4.190682 2.696577 2.961649 4.394191 4.415958 5.140400 2.685345 3.185055 1.708661 0.000000 3.871760 3.446839 3.425950 2.182959 4.239190 5.196987 3.412684 3.104331 3.976676 3.628564 1.712411 2.090565 3.663643 3.753082 4.317847 2.951767 3.640212 2.096011 0.988250 0.000000 3.304162 2.653304 3.000709 3.212533 4.561091 5.445241 4.412368 3.903084 4.003326 4.431238 3.092927 3.428950 4.134221 4.170175 4.982161 3.000620 3.526336 2.123506 0.962593 1.540856 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:.7194,-1.9351,-1.2517;.5583,-1.2767,-1.9344;1.368,-1.5024,-.6568;-1.334,1.5946,-.1163;-1.4545,-1.6195,.317;-1.9007,-2.4613,.4511;.057,-.063,2.163;.9242,-.2062,1.7503;-.6815,-1.8123,-.2659;-.5245,-.6731,1.6773;-.6295,2.0397,.3961;-.4101,1.3918,1.0937;-2.6114,.55,-.9043;-2.2857,-.2823,-.5044;-3.3863,.7776,-.3821;2.302,-.4654,.4248;3.2535,-.5995,.4772;2.1683,.3625,-.0977;1.6308,1.6884,-1.0319;.787,1.8723,-.5515;1.3526,1.2533,-1.8442; 1.2635583 1.0485344 0.8774053 -19.12742 -19.12674 -19.12575 -19.12241 -19.12220 -19.11617 -19.11371 -1.03072 -1.02135 -1.01830 -1.00856 -1.00591 -1.00384 -0.99176 -0.54318 -0.54176 -0.53210 -0.53029 -0.52691 -0.52190 -0.52020 -0.43644 -0.42058 -0.41220 -0.40676 -0.39748 -0.39195 -0.37589 -0.32839 -0.32770 -0.32581 -0.32290 -0.32023 -0.31832 -0.31343 0.00450 0.04407 0.05539 0.05953 0.08115 0.09446 0.10725 0.11268 0.11615 0.13140 0.14746 0.14881 0.15899 0.16283 0.16961 0.17420 0.17876 0.19204 0.20329 0.20434 0.21555 0.21916 0.22407 0.22963 0.24009 0.24535 0.25977 0.26473 0.27085 0.27304 0.27742 0.28369 0.29327 0.30012 0.30199 0.33592 0.38562 0.42063 0.43487 0.46347 0.47957 0.49192 0.51537 0.51703 0.53009 0.53434 0.54279 0.55416 0.57901 0.58886 0.61978 0.62082 0.63467 0.64515 0.66035 0.67776 0.92335 0.93762 0.95203 0.95809 0.97252 0.98719 0.98998 0.99233 1.01078 1.02938 1.03547 1.05606 1.06115 1.06400 1.06719 1.07812 1.10193 1.10733 1.11425 1.12609 1.14988 1.19333 1.23577 1.25045 1.27401 1.28150 1.29175 1.30541 1.33280 1.34005 1.34798 1.37708 1.38465 1.39192 1.42233 1.43506 1.45238 1.46951 1.48193 1.51339 1.53384 1.54930 1.56738 1.58916 1.60898 1.62797 1.64205 1.67331 1.68664 1.70541 1.72412 1.74696 1.75101 1.79106 1.81946 1.84799 2.02037 2.02413 2.03720 2.05158 2.08515 2.21224 2.26475 2.29984 2.32160 2.33043 2.36276 2.40015 2.40877 2.47458 2.56021 2.57206 2.61938 2.62710 2.65794 2.67964 2.69908 2.71532 2.74950 2.75920 2.78460 2.80898 2.81234 2.84206 3.06906 3.07012 3.08444 3.09577 3.10074 3.11434 3.12577 3.14049 3.14867 3.15416 3.16698 3.17484 3.18316 3.21186 3.30004 3.31077 3.33144 3.34521 3.35633 3.36738 3.38187 3.67501 3.68035 3.68973 3.73226 3.74214 3.75595 3.78230 3.89806 3.90593 3.91701 3.92595 3.93765 3.95531 3.95972 5.00924 5.01103 5.01849 5.03004 5.03705 5.04589 5.06416 5.36337 5.38983 5.39751 5.43122 5.45026 5.49193 5.49776 5.65652 5.66301 5.67273 5.67861 5.67991 5.72404 5.76957 49.88269 49.89400 49.91786 49.92695 49.93269 49.93741 49.97603 1-A. -0.0885 -4.7281 -2.6474 5.4195 -33.0536 -59.6433 -55.6179 1.9779 -3.5371 -3.3197 16.3847 -10.2050 -6.1797 1.9779 -3.5371 -3.3197 -0.2423 -39.8940 -40.2633 -26.2566 -20.1681 22.1373 12.0120 -0.3409 13.1607 1.8772 -516.5888 -692.9093 -453.3456 -54.3447 -12.7550 48.6323 -40.7425 -25.9738 -4.6601 -225.8329 -222.0074 -188.7821 2.7696 20.2243 11.8157 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:.7161,-1.8585,1.6931;1.6724,-1.7403,1.6376;.3625,-.9786,1.9526;.1332,1.0394,-1.9071;-.4391,-2.0591,-.7719;-.6852,-2.9697,-.9757;-2.1165,.0774,.0421;-1.654,.262,.8832;.0185,-2.0848,.1026;-1.6808,-.7321,-.2883;-.4019,1.7372,-1.4732;-1.0894,1.23,-.9913;1.0171,-.4587,-2.4936;.5217,-1.1034,-1.9422;.7755,-.6694,-3.4038;-.4118,.601,2.2284;-.6047,.9016,3.1248;.1304,1.3094,1.8055;.98,2.4579,.7859;.5543,2.2337,-.077;1.9047,2.1992,.6885; 0.000000 0.965173 0.000000 0.983205 1.547668 0.000000 4.658162 4.760325 4.361403 0.000000 2.729637 3.219658 3.038620 3.349143 0.000000 3.212586 3.728184 3.692872 4.196438 0.965031 0.000000 3.807513 4.495071 3.303111 3.128248 2.835696 3.517076 0.000000 3.281714 3.955118 2.597824 3.403479 3.098868 3.852053 0.977485 0.000000 1.751423 2.282653 2.182798 3.716461 0.987328 1.562374 3.039249 2.985616 0.000000 3.307494 3.996168 3.042583 3.008139 1.880546 2.543726 0.976958 1.536727 2.206787 0.000000 4.919807 5.106185 4.438026 0.980587 3.860776 4.741669 2.826893 3.049024 4.155426 3.022791 0.000000 4.472614 4.833334 3.956283 1.539334 3.359944 4.219160 1.857827 2.183909 3.662177 2.166529 0.980896 0.000000 4.424712 4.374799 4.524104 1.835674 2.765159 3.392205 4.066599 4.365421 3.222014 3.495226 2.806617 3.089656 0.000000 3.717894 3.813741 3.900006 2.177977 1.790554 2.423615 3.505994 3.818434 2.323196 2.779185 3.023590 2.990703 0.982400 0.000000 5.234025 5.231343 5.381156 2.360647 3.214512 3.649715 4.560232 5.014757 3.856241 3.967748 3.302325 3.592413 0.964987 1.545647 0.000000 2.758268 3.189764 1.780650 4.194174 4.009851 4.805324 2.821329 1.862064 3.452198 3.117891 3.872047 3.349769 5.045984 4.601058 5.894464 0.000000 3.378239 3.791603 2.417533 5.087531 4.896684 5.639819 3.530948 2.556283 4.294233 3.933972 4.677696 4.157497 6.003910 5.564393 6.855280 0.964928 0.000000 3.223534 3.421434 2.304394 3.722407 4.279544 5.168302 3.110670 2.265324 3.799059 3.439830 3.349101 3.052285 4.732320 4.474325 5.609676 0.987234 1.564346 0.000000 4.418573 4.339286 3.681277 3.159289 4.984354 5.944307 3.975954 3.430570 4.693284 4.290632 2.744484 2.991345 4.388928 4.509381 5.232087 2.732378 3.225501 1.755129 0.000000 4.461574 4.470216 3.804593 2.225563 4.460771 5.424033 3.434715 3.112213 4.355318 3.719740 1.763583 2.131918 3.647415 3.823126 4.420956 2.985590 3.656377 2.139595 0.987888 0.000000 4.345864 4.058814 3.751576 3.349726 5.075380 6.016207 4.592381 4.056385 4.717330 4.733095 3.194805 3.567279 4.240069 4.442973 5.123572 3.208012 3.730417 2.277561 0.965120 1.552668 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:.429,-2.4279,-.99;.4325,-2.2215,-1.9329;1.1152,-1.8443,-.5961;-1.112,1.8641,-.0398;-1.762,-1.406,.2775;-2.4097,-2.0931,.4764;.0704,-.1509,2.0405;.8781,-.3954,1.5471;-1.036,-1.847,-.2259;-.6403,-.6311,1.5727;-.3705,2.1875,.5144;-.2178,1.4499,1.1427;-2.4068,.9686,-.984;-2.2691,.0935,-.5593;-3.2895,1.2448,-.7088;2.1868,-.7088,.2601;3.1099,-.9365,.4243;2.1914,.1571,-.214;1.9148,1.733,-.9357;1.0675,1.9582,-.4804;1.6856,1.6385,-1.8684; 1.1510689 1.0940505 0.7976609 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= 3.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -3.48066540e-02 -1.86017541e+00 -1.04155180e+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 -0.000673962 -0.003193009 0.000701200 0.004067566 0.001286736 -0.001186734 -0.001986628 0.001799120 0.001403886 0.001280711 -0.001320055 -0.001419577 -0.001398527 0.002100741 -0.001061580 -0.000779720 -0.002771683 -0.000689797 -0.002390445 0.001924829 -0.001633769 0.001429345 0.000768146 0.003812430 0.000901747 -0.000424537 0.001098275 0.001867585 -0.003338376 -0.001537577 -0.000059123 0.002811763 -0.000859803 -0.002362998 -0.001061939 0.001094988 0.002845183 0.002155359 0.000527886 -0.001993654 -0.002053322 0.002205135 -0.000762439 -0.000203370 -0.003844129 -0.002319838 -0.001549488 -0.001141562 -0.000783777 0.000559262 0.002529610 0.000504995 0.001294216 -0.000036036 -0.000117622 0.002232315 0.001398190 -0.000578092 0.000157095 -0.001680859 0.003309694 -0.001173804 0.000319823 0.004067566 0.001821226 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361134115928 -535.361134510268 -0.000000394340 -535.361134511222 -0.000000000954 -535.361134514135 -0.000000002913 -535.361134514322 -0.000000000188 -535.361134514 5 5.335122543932e+02 -2.038536057342e+03 5.833274201611e+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) PT11349.800S Mon Apr 24 16:37:54 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.678185 0.298650 0.400382 0.399858 -0.779025 0.343173 -0.702824 0.365368 0.430527 0.359566 -0.785662 0.360931 -0.737022 0.416240 0.315407 -0.789098 0.347499 0.420877 -0.725490 0.437141 0.301686 -0.00000 -19.12975 -19.12915 -19.12558 -19.12318 -19.12276 -19.11367 -19.11236 -1.02796 -1.02019 -1.01519 -1.00585 -1.00572 -1.00205 -0.98946 -0.54282 -0.54227 -0.53396 -0.53046 -0.52781 -0.51993 -0.51760 -0.43662 -0.41828 -0.41259 -0.40338 -0.39463 -0.38956 -0.37179 -0.32963 -0.32901 -0.32535 -0.32440 -0.31967 -0.31663 -0.31181 0.00646 0.04398 0.05156 0.06504 0.07950 0.08828 0.11044 0.11370 0.11527 0.12442 0.14632 0.14974 0.15815 0.16006 0.16228 0.16908 0.17763 0.18362 0.19384 0.21243 0.21482 0.21727 0.22973 0.23157 0.23555 0.24282 0.25339 0.26873 0.27229 0.27357 0.27403 0.28092 0.28981 0.29619 0.29931 0.33373 0.36883 0.37129 0.41827 0.45466 0.45809 0.48922 0.49771 0.50774 0.52414 0.53351 0.54109 0.56467 0.58019 0.59384 0.60380 0.61026 0.62821 0.63690 0.64964 0.66411 0.94031 0.94109 0.94987 0.96733 0.97780 0.98086 0.99516 0.99840 1.00526 1.03224 1.03958 1.05426 1.05594 1.06810 1.07069 1.08085 1.09371 1.10366 1.11053 1.12329 1.12744 1.22617 1.23968 1.25075 1.26198 1.27525 1.27814 1.29112 1.32331 1.32903 1.34083 1.36638 1.37162 1.38504 1.40109 1.41103 1.43967 1.44590 1.47410 1.49973 1.53906 1.55206 1.56717 1.58447 1.59906 1.61556 1.64833 1.65695 1.66864 1.69051 1.70571 1.73466 1.76053 1.78918 1.80657 1.85223 2.01320 2.02684 2.03474 2.04926 2.05811 2.21682 2.25224 2.29419 2.30253 2.30714 2.34397 2.36943 2.38147 2.43880 2.54336 2.54452 2.57708 2.59619 2.61034 2.67302 2.69148 2.69807 2.73910 2.74473 2.75791 2.78643 2.79960 2.81666 3.06557 3.07310 3.08334 3.09028 3.09804 3.11803 3.12503 3.13633 3.14797 3.14834 3.15939 3.16629 3.17982 3.21033 3.29648 3.30325 3.31734 3.33083 3.33628 3.35323 3.37810 3.68043 3.68345 3.69081 3.71831 3.73028 3.73531 3.77369 3.89283 3.89962 3.90589 3.91618 3.93393 3.93632 3.94691 4.99797 5.00043 5.00842 5.01722 5.03341 5.03672 5.05515 5.34745 5.38119 5.39607 5.40681 5.44008 5.47797 5.48584 5.64591 5.65228 5.65638 5.67193 5.67706 5.72982 5.74626 49.87042 49.88954 49.90325 49.91660 49.91951 49.92626 49.96146 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 -0.722673 0.312915 0.418361 0.402663 -0.766605 0.342109 -0.727744 0.376162 0.430935 0.362701 -0.788610 0.370892 -0.746393 0.417823 0.321408 -0.776931 0.347062 0.428641 -0.733514 0.417399 0.313400 0.00000 -4.52297431e-01 -1.91469743e+00 -1.66866426e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1496 -4.8667 -4.2413 6.5571 -28.8465 -59.6407 -51.7230 -0.9503 -3.9573 -1.9223 17.8902 -12.9040 -4.9863 -0.9503 -3.9573 -1.9223 -25.7014 -25.6155 -45.1307 -25.4699 -26.3312 12.0393 15.0318 -7.7170 -5.9098 1.6957 -498.8829 -902.7575 -386.4128 -80.7986 14.9592 26.2485 -38.6309 -39.5873 15.3794 -222.4635 -193.2579 -165.9469 -10.3414 3.5319 14.5253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3611345 9.901E-9 2.454E-5 -3.5807972,-4.2591424,7.8399395,2.2109968,1.7837135,9.9128074 C01 [X(H14O7)] 1.5140495 -1.9677953 0.7003678 0.000023174 0.000028958 0.000013772 -0.000015067 -0.000008026 -0.000000679 -0.000004216 0.000027463 0.000003933 -0.000014367 -0.000036155 -0.000041506 -0.000045014 0.000020717 0.000074335 -0.000010830 0.000015894 -0.000002359 0.000006756 -0.000024306 0.000034908 -0.000004080 0.000040932 0.000011949 0.000002745 -0.000010139 -0.000046238 0.000032805 -0.000009338 -0.000058343 0.000048768 0.000000817 0.000002222 -0.000006553 -0.000012424 0.000030040 -0.000043476 0.000013584 0.000011232 0.000010113 -0.000023525 -0.000000125 -0.000005470 -0.000012287 0.000003016 0.000027656 -0.000055983 0.000002268 -0.000003721 0.000023383 -0.000013518 0.000024504 0.000021985 -0.000001453 -0.000007359 -0.000013330 -0.000007706 -0.000014947 0.000015655 -0.000003489 -0.000001422 -0.000003874 -0.000012257 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:.7161,-1.8585,1.6931;1.6724,-1.7403,1.6376;.3625,-.9786,1.9526;.1332,1.0394,-1.9071;-.4391,-2.0591,-.7719;-.6852,-2.9697,-.9757;-2.1165,.0774,.0421;-1.654,.262,.8832;.0185,-2.0848,.1026;-1.6808,-.7321,-.2883;-.4019,1.7372,-1.4732;-1.0894,1.23,-.9913;1.0171,-.4587,-2.4936;.5217,-1.1034,-1.9422;.7755,-.6694,-3.4038;-.4118,.601,2.2284;-.6047,.9016,3.1248;.1304,1.3094,1.8055;.98,2.4579,.7859;.5543,2.2337,-.077;1.9047,2.1992,.6886; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF15 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:.7161,-1.8585,1.6931;1.6724,-1.7403,1.6376;.3625,-.9786,1.9526;.1332,1.0394,-1.9071;-.4391,-2.0591,-.7719;-.6852,-2.9697,-.9757;-2.1165,.0774,.0421;-1.654,.262,.8832;.0185,-2.0848,.1026;-1.6808,-.7321,-.2883;-.4019,1.7372,-1.4732;-1.0894,1.23,-.9913;1.0171,-.4587,-2.4936;.5217,-1.1034,-1.9422;.7755,-.6694,-3.4038;-.4118,.601,2.2284;-.6047,.9016,3.1248;.1304,1.3094,1.8055;.98,2.4579,.7859;.5543,2.2337,-.077;1.9047,2.1992,.6885; Optimization 7H2O-solo/ CONF15 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/CONF15/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 3 4 4 5 5 5 5 7 7 7 8 11 11 13 13 16 16 18 19 19 2 3 9 16 11 13 6 9 10 14 8 10 12 16 12 20 14 15 17 18 19 20 21 0.9652 0.9832 1.7514 1.7806 0.9806 1.8357 0.965 0.9873 1.8805 1.7906 0.9775 0.977 1.8578 1.8621 0.9809 1.7636 0.9824 0.965 0.9649 0.9872 1.7551 0.9879 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 6 9 9 10 8 8 10 7 5 4 4 12 4 4 14 3 3 3 8 8 17 18 18 20 1 1 1 5 5 5 5 5 5 7 7 7 8 10 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 9 9 9 10 14 10 14 14 10 12 12 16 7 12 20 20 14 15 15 8 17 18 17 18 18 20 21 21 105.1815 110.9977 102.2447 106.3022 123.4907 120.1648 95.5422 110.1216 98.3789 103.6772 95.7274 94.5486 166.3284 165.063 103.4008 104.7631 97.8526 96.5077 111.0368 105.0623 90.9565 120.4723 109.3492 126.4744 100.8135 106.511 98.6488 110.2999 105.3072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 11 1 7 5 16 11 1 11 1 7 5 16 11 3 4 9 12 14 18 20 3 4 9 12 14 18 20 16 13 5 11 13 19 19 16 13 5 11 13 19 19 4 1 4 1 11 1 1 4 1 4 1 11 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.2681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0085 172.6164 169.036 171.6132 176.1488 175.4713 174.8284 175.5809 187.041 178.9286 176.6094 168.5738 187.2596 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 2 3 3 3 2 2 2 9 9 9 6 6 9 9 10 10 8 8 10 10 12 12 20 20 6 9 14 10 12 8 12 7 7 7 4 4 12 12 3 3 8 8 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 7 7 7 7 8 8 8 11 11 11 11 16 16 16 16 16 16 5 5 5 5 5 5 16 16 16 16 16 16 13 13 13 13 13 13 11 11 11 11 13 13 13 13 10 10 10 8 8 10 10 16 16 16 19 19 19 19 19 19 19 19 19 19 6 10 14 6 10 14 8 17 18 8 17 18 4 15 4 15 4 15 4 20 4 20 14 15 14 15 7 7 7 16 16 5 5 3 17 18 18 21 18 21 20 21 20 21 20 21 104.6301 -129.0995 -30.332 -144.9761 -18.7057 80.0618 133.1764 -93.3984 32.3107 18.2469 151.6721 -82.6187 147.3825 34.6082 -87.2754 159.9503 10.574 -102.2004 104.5217 -1.0837 0.6783 -104.927 -9.8927 97.8735 90.0607 -162.1731 163.8049 50.0786 -61.2459 54.8862 -41.2237 -41.9124 55.1179 -61.9204 168.0576 47.99 -92.2792 20.6752 13.1671 126.1215 79.3689 -29.1559 -13.1202 -121.645 -145.8804 105.5948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00028 0.00035 0.00048 0.00090 0.00106 0.00168 0.00230 0.00275 0.00316 0.00396 0.00470 0.00529 0.00578 0.00699 0.00749 0.00809 0.00856 0.00900 0.00952 0.01052 0.01146 0.01176 0.01204 0.01242 0.01319 0.01349 0.01412 0.01517 0.01618 0.01636 0.01686 0.01735 0.01819 0.01857 0.02058 0.04032 0.05031 0.05146 0.05228 0.05416 0.05603 0.06241 0.40528 0.40916 0.41994 0.42464 0.44013 0.44298 0.46121 0.46641 0.47400 0.52612 0.52655 0.52668 0.52738 0.52775 Angle between quadratic step and forces= 67.97 degrees. 1 2 3 0.00439156 0.00002062 0.00000000 0.00002093 0.00000457 0.00000457 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.82391 1.85799 3.30971 3.36494 1.85304 3.46892 1.82364 1.86578 3.55372 3.38366 1.84718 1.84618 3.51078 3.51879 1.85362 3.33269 1.85647 1.82356 1.82345 1.86560 3.31671 1.86684 1.82381 1.83576 1.93727 1.78451 1.85532 2.15532 2.09727 1.66753 1.92199 1.71704 1.80951 1.67076 1.65018 2.90298 2.88089 1.80468 1.82846 1.70785 1.68438 1.93796 1.83368 1.58749 2.10264 1.90850 2.20739 1.75953 1.85897 1.72175 1.92510 1.83796 3.04155 2.98466 3.01272 2.95023 2.99522 3.07438 3.06255 3.05133 3.06446 3.26448 3.12289 3.08242 2.94217 3.26830 1.82614 -2.25321 -0.52939 -2.53031 -0.32648 1.39734 2.32437 -1.63011 0.56393 0.31847 2.64718 -1.44197 2.57231 0.60403 -1.52324 2.79166 0.18455 -1.78373 1.82425 -0.01891 0.01184 -1.83132 -0.17266 1.70822 1.57186 -2.83045 2.85893 0.87404 -1.06894 0.95794 -0.71949 -0.73151 0.96199 -1.08071 2.93316 0.83758 -1.61058 0.36085 0.22981 2.20124 1.38525 -0.50887 -0.22899 -2.12311 -2.54609 1.84298 -0.00002 -0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00106 -0.00147 0.00009 -0.00190 -0.00003 -0.00013 -0.00636 0.00036 0.00007 0.00025 -0.00101 -0.00028 0.00009 -0.00111 -0.00003 -0.00002 -0.00000 0.00011 -0.00117 0.00006 -0.00000 0.00013 -0.00019 0.00013 0.00038 0.00030 0.00005 0.00342 -0.00331 -0.00067 0.00012 -0.00048 -0.00163 0.00053 0.00218 -0.00010 0.00549 -0.00147 0.00098 0.00178 0.00014 0.00160 0.00426 0.00154 -0.00594 -0.00161 -0.00006 0.00049 -0.00035 -0.00009 -0.00012 -0.00008 -0.00181 -0.00004 -0.00159 -0.00053 -0.00024 -0.00039 -0.00049 0.00090 -0.00062 -0.00100 -0.00003 0.00003 0.00426 0.00622 0.00613 0.00399 0.00596 0.00587 -0.00586 -0.01007 -0.00472 -0.00561 -0.00982 -0.00447 -0.00009 -0.00220 -0.00263 -0.00474 0.00009 -0.00202 0.00026 -0.00517 0.00029 -0.00515 0.00079 0.00171 0.00014 0.00106 -0.01100 -0.01422 -0.01140 -0.00376 -0.00196 0.01159 0.01069 0.00542 0.00170 0.00719 0.00546 0.00523 0.00572 0.00550 -0.00407 -0.00410 -0.00540 -0.00543 0.00271 0.00268 -0.00004 0.00002 0.00107 -0.00146 0.00008 -0.00191 -0.00003 -0.00013 -0.00636 0.00036 0.00006 0.00025 -0.00101 -0.00028 0.00009 -0.00111 -0.00003 -0.00002 -0.00000 0.00011 -0.00117 0.00006 -0.00000 0.00013 -0.00019 0.00013 0.00038 0.00030 0.00004 0.00341 -0.00331 -0.00066 0.00011 -0.00049 -0.00162 0.00052 0.00216 -0.00010 0.00549 -0.00147 0.00097 0.00178 0.00014 0.00160 0.00427 0.00154 -0.00594 -0.00162 -0.00008 0.00049 -0.00035 -0.00009 -0.00012 -0.00008 -0.00182 -0.00004 -0.00159 -0.00052 -0.00025 -0.00040 -0.00049 0.00090 -0.00061 -0.00101 -0.00003 0.00003 0.00426 0.00622 0.00613 0.00399 0.00596 0.00587 -0.00586 -0.01008 -0.00471 -0.00561 -0.00983 -0.00446 -0.00009 -0.00220 -0.00263 -0.00474 0.00008 -0.00202 0.00026 -0.00517 0.00030 -0.00514 0.00079 0.00171 0.00013 0.00106 -0.01100 -0.01422 -0.01140 -0.00375 -0.00196 0.01159 0.01069 0.00542 0.00171 0.00719 0.00546 0.00523 0.00572 0.00549 -0.00407 -0.00410 -0.00540 -0.00543 0.00271 0.00268 1.82387 1.85801 3.31078 3.36348 1.85312 3.46701 1.82361 1.86565 3.54736 3.38401 1.84724 1.84643 3.50978 3.51851 1.85371 3.33158 1.85643 1.82355 1.82344 1.86572 3.31555 1.86689 1.82381 1.83590 1.93708 1.78463 1.85570 2.15562 2.09731 1.67094 1.91868 1.71637 1.80962 1.67027 1.64856 2.90350 2.88306 1.80459 1.83395 1.70638 1.68535 1.93973 1.83383 1.58909 2.10691 1.91004 2.20145 1.75791 1.85889 1.72224 1.92474 1.83787 3.04143 2.98458 3.01091 2.95019 2.99362 3.07385 3.06230 3.05094 3.06397 3.26539 3.12228 3.08141 2.94214 3.26832 1.83040 -2.24699 -0.52326 -2.52632 -0.32052 1.40321 2.31850 -1.64019 0.55921 0.31286 2.63735 -1.44643 2.57222 0.60182 -1.52587 2.78692 0.18464 -1.78576 1.82450 -0.02409 0.01214 -1.83646 -0.17187 1.70993 1.57199 -2.82940 2.84793 0.85982 -1.08034 0.95419 -0.72145 -0.71992 0.97268 -1.07529 2.93487 0.84477 -1.60512 0.36608 0.23553 2.20673 1.38117 -0.51297 -0.23439 -2.12854 -2.54338 1.84566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.015852 0.004407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.626590e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.3444072144 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) -0.0177747109 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965173 0.000000 0.983205 1.547668 0.000000 4.658162 4.760325 4.361403 0.000000 2.729637 3.219658 3.038620 3.349143 0.000000 3.212586 3.728184 3.692872 4.196438 0.965031 0.000000 3.807513 4.495071 3.303111 3.128248 2.835696 3.517076 0.000000 3.281714 3.955118 2.597824 3.403479 3.098868 3.852053 0.977485 0.000000 1.751423 2.282653 2.182798 3.716461 0.987328 1.562374 3.039249 2.985616 0.000000 3.307494 3.996168 3.042583 3.008139 1.880546 2.543726 0.976958 1.536727 2.206787 0.000000 4.919807 5.106185 4.438026 0.980587 3.860776 4.741669 2.826893 3.049024 4.155426 3.022791 0.000000 4.472614 4.833334 3.956283 1.539334 3.359944 4.219160 1.857827 2.183909 3.662177 2.166529 0.980896 0.000000 4.424712 4.374799 4.524104 1.835674 2.765159 3.392205 4.066599 4.365421 3.222014 3.495226 2.806617 3.089656 0.000000 3.717894 3.813741 3.900006 2.177977 1.790554 2.423615 3.505994 3.818434 2.323196 2.779185 3.023590 2.990703 0.982400 0.000000 5.234025 5.231343 5.381156 2.360647 3.214512 3.649715 4.560232 5.014757 3.856241 3.967748 3.302325 3.592413 0.964987 1.545647 0.000000 2.758268 3.189764 1.780650 4.194174 4.009851 4.805324 2.821329 1.862064 3.452198 3.117891 3.872047 3.349769 5.045984 4.601058 5.894464 0.000000 3.378239 3.791603 2.417533 5.087531 4.896684 5.639819 3.530948 2.556283 4.294233 3.933972 4.677696 4.157497 6.003910 5.564393 6.855280 0.964928 0.000000 3.223534 3.421434 2.304394 3.722407 4.279544 5.168302 3.110670 2.265324 3.799059 3.439830 3.349101 3.052285 4.732320 4.474325 5.609676 0.987234 1.564346 0.000000 4.418573 4.339286 3.681277 3.159289 4.984354 5.944307 3.975954 3.430570 4.693284 4.290632 2.744484 2.991345 4.388928 4.509381 5.232087 2.732378 3.225501 1.755129 0.000000 4.461574 4.470216 3.804593 2.225563 4.460771 5.424033 3.434715 3.112213 4.355318 3.719740 1.763583 2.131918 3.647415 3.823126 4.420956 2.985590 3.656377 2.139595 0.987888 0.000000 4.345864 4.058814 3.751576 3.349726 5.075380 6.016207 4.592381 4.056385 4.717330 4.733095 3.194805 3.567279 4.240069 4.442973 5.123572 3.208012 3.730417 2.277561 0.965120 1.552668 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:.429,-2.4279,-.99;.4325,-2.2215,-1.9329;1.1152,-1.8443,-.5961;-1.112,1.8641,-.0398;-1.762,-1.406,.2775;-2.4097,-2.0931,.4764;.0704,-.1509,2.0405;.8781,-.3954,1.5471;-1.036,-1.847,-.2259;-.6403,-.6311,1.5727;-.3705,2.1875,.5144;-.2178,1.4499,1.1427;-2.4068,.9686,-.984;-2.2691,.0935,-.5593;-3.2895,1.2448,-.7088;2.1868,-.7088,.2601;3.1099,-.9365,.4243;2.1914,.1571,-.214;1.9148,1.733,-.9357;1.0675,1.9582,-.4804;1.6856,1.6385,-1.8684; 1.1510689 1.0940505 0.7976609 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= 3.46D-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 -535.361134514326 -535.361134514 1 5.335122670820e+02 -2.038536058769e+03 5.833274088992e+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= 2.97D+01 1.35D+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= 9.98D-01 1.47D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.03D-02 1.19D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.04D-05 4.78D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 3.45D-08 1.66D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.94D-11 5.41D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.89D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.148 -0.652 75.293 0.086 -0.633 74.098 73.267 -0.449 69.097 0.162 -0.868 69.078 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1826.200S Mon Apr 24 16:41:44 2023 -19.12975 -19.12915 -19.12558 -19.12318 -19.12276 -19.11368 -19.11237 -1.02796 -1.02019 -1.01519 -1.00585 -1.00572 -1.00205 -0.98946 -0.54282 -0.54227 -0.53396 -0.53046 -0.52781 -0.51993 -0.51760 -0.43662 -0.41828 -0.41259 -0.40338 -0.39463 -0.38956 -0.37179 -0.32963 -0.32901 -0.32535 -0.32441 -0.31967 -0.31663 -0.31181 0.00646 0.04398 0.05156 0.06504 0.07950 0.08828 0.11044 0.11370 0.11527 0.12442 0.14632 0.14974 0.15815 0.16006 0.16228 0.16908 0.17763 0.18362 0.19384 0.21243 0.21482 0.21727 0.22973 0.23157 0.23555 0.24282 0.25339 0.26873 0.27229 0.27357 0.27403 0.28092 0.28981 0.29619 0.29931 0.33373 0.36883 0.37129 0.41827 0.45466 0.45809 0.48922 0.49771 0.50774 0.52414 0.53351 0.54109 0.56467 0.58019 0.59384 0.60380 0.61026 0.62821 0.63690 0.64964 0.66411 0.94031 0.94109 0.94987 0.96733 0.97780 0.98085 0.99516 0.99840 1.00526 1.03224 1.03958 1.05426 1.05594 1.06810 1.07069 1.08085 1.09371 1.10366 1.11053 1.12329 1.12744 1.22617 1.23968 1.25075 1.26198 1.27525 1.27814 1.29112 1.32331 1.32903 1.34083 1.36638 1.37162 1.38504 1.40109 1.41103 1.43967 1.44590 1.47410 1.49972 1.53906 1.55206 1.56717 1.58447 1.59906 1.61556 1.64833 1.65695 1.66864 1.69051 1.70571 1.73466 1.76053 1.78918 1.80657 1.85223 2.01320 2.02684 2.03474 2.04926 2.05811 2.21682 2.25224 2.29419 2.30253 2.30714 2.34397 2.36943 2.38147 2.43880 2.54336 2.54452 2.57708 2.59619 2.61034 2.67302 2.69148 2.69807 2.73910 2.74473 2.75791 2.78643 2.79960 2.81666 3.06557 3.07310 3.08334 3.09028 3.09804 3.11803 3.12503 3.13633 3.14797 3.14834 3.15939 3.16629 3.17982 3.21033 3.29648 3.30325 3.31734 3.33082 3.33628 3.35323 3.37810 3.68043 3.68345 3.69081 3.71831 3.73028 3.73531 3.77369 3.89283 3.89962 3.90589 3.91618 3.93393 3.93632 3.94691 4.99797 5.00043 5.00842 5.01722 5.03341 5.03672 5.05515 5.34745 5.38119 5.39607 5.40681 5.44008 5.47797 5.48584 5.64591 5.65228 5.65638 5.67193 5.67706 5.72982 5.74626 49.87042 49.88954 49.90325 49.91660 49.91951 49.92626 49.96146 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 -0.722673 0.312914 0.418360 0.402664 -0.766604 0.342108 -0.727745 0.376162 0.430935 0.362701 -0.788611 0.370892 -0.746393 0.417823 0.321408 -0.776931 0.347062 0.428640 -0.733515 0.417400 0.313401 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 0.008602 0.006440 0.011118 -0.015055 -0.007162 -0.001228 -0.002715 0.00000 -4.52299323e-01 -1.91469949e+00 -1.66866475e+00 7.81481509e+01 -6.52437935e-01 7.52930391e+01 8.58595649e-02 -6.32587020e-01 7.40984444e+01 -12.4873 -9.2438 -0.0009 -0.0007 0.0010 5.0209 27.5035 30.4146 45.4082 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 26.1612 30.1298 45.2295 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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:.7161,-1.8585,1.6931;1.6724,-1.7403,1.6376;.3625,-.9786,1.9526;.1332,1.0394,-1.9071;-.4391,-2.0591,-.7719;-.6852,-2.9697,-.9757;-2.1165,.0774,.0421;-1.654,.262,.8832;.0185,-2.0848,.1026;-1.6808,-.7321,-.2883;-.4019,1.7372,-1.4732;-1.0894,1.23,-.9913;1.0171,-.4587,-2.4936;.5217,-1.1034,-1.9422;.7755,-.6694,-3.4038;-.4118,.601,2.2284;-.6047,.9016,3.1248;.1304,1.3094,1.8055;.98,2.4579,.7859;.5543,2.2337,-.077;1.9047,2.1992,.6886; 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:.7161,-1.8585,1.6931;1.6724,-1.7403,1.6376;.3625,-.9786,1.9526;.1332,1.0394,-1.9071;-.4391,-2.0591,-.7719;-.6852,-2.9697,-.9757;-2.1165,.0774,.0421;-1.654,.262,.8832;.0185,-2.0848,.1026;-1.6808,-.7321,-.2883;-.4019,1.7372,-1.4732;-1.0894,1.23,-.9913;1.0171,-.4587,-2.4936;.5217,-1.1034,-1.9422;.7755,-.6694,-3.4038;-.4118,.601,2.2284;-.6047,.9016,3.1248;.1304,1.3094,1.8055;.98,2.4579,.7859;.5543,2.2337,-.077;1.9047,2.1992,.6885; 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/ CONF15 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 35 386.3444072144 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) -0.0177747109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965173 0.000000 0.983205 1.547668 0.000000 4.658162 4.760325 4.361403 0.000000 2.729637 3.219658 3.038620 3.349143 0.000000 3.212586 3.728184 3.692872 4.196438 0.965031 0.000000 3.807513 4.495071 3.303111 3.128248 2.835696 3.517076 0.000000 3.281714 3.955118 2.597824 3.403479 3.098868 3.852053 0.977485 0.000000 1.751423 2.282653 2.182798 3.716461 0.987328 1.562374 3.039249 2.985616 0.000000 3.307494 3.996168 3.042583 3.008139 1.880546 2.543726 0.976958 1.536727 2.206787 0.000000 4.919807 5.106185 4.438026 0.980587 3.860776 4.741669 2.826893 3.049024 4.155426 3.022791 0.000000 4.472614 4.833334 3.956283 1.539334 3.359944 4.219160 1.857827 2.183909 3.662177 2.166529 0.980896 0.000000 4.424712 4.374799 4.524104 1.835674 2.765159 3.392205 4.066599 4.365421 3.222014 3.495226 2.806617 3.089656 0.000000 3.717894 3.813741 3.900006 2.177977 1.790554 2.423615 3.505994 3.818434 2.323196 2.779185 3.023590 2.990703 0.982400 0.000000 5.234025 5.231343 5.381156 2.360647 3.214512 3.649715 4.560232 5.014757 3.856241 3.967748 3.302325 3.592413 0.964987 1.545647 0.000000 2.758268 3.189764 1.780650 4.194174 4.009851 4.805324 2.821329 1.862064 3.452198 3.117891 3.872047 3.349769 5.045984 4.601058 5.894464 0.000000 3.378239 3.791603 2.417533 5.087531 4.896684 5.639819 3.530948 2.556283 4.294233 3.933972 4.677696 4.157497 6.003910 5.564393 6.855280 0.964928 0.000000 3.223534 3.421434 2.304394 3.722407 4.279544 5.168302 3.110670 2.265324 3.799059 3.439830 3.349101 3.052285 4.732320 4.474325 5.609676 0.987234 1.564346 0.000000 4.418573 4.339286 3.681277 3.159289 4.984354 5.944307 3.975954 3.430570 4.693284 4.290632 2.744484 2.991345 4.388928 4.509381 5.232087 2.732378 3.225501 1.755129 0.000000 4.461574 4.470216 3.804593 2.225563 4.460771 5.424033 3.434715 3.112213 4.355318 3.719740 1.763583 2.131918 3.647415 3.823126 4.420956 2.985590 3.656377 2.139595 0.987888 0.000000 4.345864 4.058814 3.751576 3.349726 5.075380 6.016207 4.592381 4.056385 4.717330 4.733095 3.194805 3.567279 4.240069 4.442973 5.123572 3.208012 3.730417 2.277561 0.965120 1.552668 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:.429,-2.4279,-.99;.4325,-2.2215,-1.9329;1.1152,-1.8443,-.5961;-1.112,1.8641,-.0398;-1.762,-1.406,.2775;-2.4097,-2.0931,.4764;.0704,-.1509,2.0405;.8781,-.3954,1.5471;-1.036,-1.847,-.2259;-.6403,-.6311,1.5727;-.3705,2.1875,.5144;-.2178,1.4499,1.1427;-2.4068,.9686,-.984;-2.2691,.0935,-.5593;-3.2895,1.2448,-.7088;2.1868,-.7088,.2601;3.1099,-.9365,.4243;2.1914,.1571,-.214;1.9148,1.733,-.9357;1.0675,1.9582,-.4804;1.6856,1.6385,-1.8684; 1.1510689 1.0940505 0.7976609 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= 3.46D-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 -535.361134514321 -535.361134514306 0.000000000015 -535.361134514 2 5.335122590918e+02 -2.038536045084e+03 5.833274032042e+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. PT65.099S Mon Apr 24 16:41:53 2023 -19.12975 -19.12915 -19.12558 -19.12318 -19.12276 -19.11367 -19.11237 -1.02796 -1.02019 -1.01519 -1.00585 -1.00572 -1.00205 -0.98946 -0.54282 -0.54227 -0.53396 -0.53046 -0.52781 -0.51993 -0.51760 -0.43662 -0.41828 -0.41259 -0.40338 -0.39463 -0.38956 -0.37179 -0.32963 -0.32901 -0.32535 -0.32440 -0.31967 -0.31663 -0.31181 0.00646 0.04398 0.05156 0.06504 0.07950 0.08828 0.11044 0.11370 0.11527 0.12442 0.14632 0.14974 0.15815 0.16006 0.16228 0.16908 0.17763 0.18362 0.19384 0.21243 0.21482 0.21727 0.22973 0.23157 0.23555 0.24282 0.25339 0.26873 0.27229 0.27357 0.27403 0.28092 0.28981 0.29619 0.29931 0.33373 0.36883 0.37129 0.41827 0.45466 0.45809 0.48922 0.49771 0.50774 0.52414 0.53351 0.54109 0.56467 0.58019 0.59384 0.60380 0.61026 0.62821 0.63690 0.64964 0.66411 0.94031 0.94109 0.94987 0.96733 0.97780 0.98086 0.99516 0.99840 1.00526 1.03224 1.03958 1.05426 1.05594 1.06810 1.07069 1.08085 1.09371 1.10366 1.11053 1.12329 1.12744 1.22617 1.23968 1.25075 1.26198 1.27525 1.27814 1.29112 1.32331 1.32903 1.34083 1.36638 1.37162 1.38504 1.40109 1.41103 1.43967 1.44590 1.47410 1.49972 1.53906 1.55206 1.56717 1.58447 1.59906 1.61556 1.64833 1.65695 1.66864 1.69051 1.70571 1.73466 1.76053 1.78918 1.80657 1.85223 2.01320 2.02684 2.03474 2.04926 2.05811 2.21682 2.25224 2.29419 2.30253 2.30714 2.34397 2.36943 2.38147 2.43880 2.54336 2.54452 2.57708 2.59619 2.61034 2.67302 2.69148 2.69807 2.73910 2.74473 2.75791 2.78643 2.79960 2.81666 3.06557 3.07310 3.08334 3.09028 3.09804 3.11803 3.12503 3.13633 3.14797 3.14834 3.15939 3.16629 3.17982 3.21033 3.29648 3.30325 3.31734 3.33083 3.33628 3.35323 3.37810 3.68043 3.68345 3.69081 3.71831 3.73028 3.73531 3.77369 3.89283 3.89962 3.90589 3.91618 3.93393 3.93632 3.94691 4.99797 5.00043 5.00842 5.01722 5.03341 5.03672 5.05515 5.34745 5.38119 5.39607 5.40681 5.44008 5.47797 5.48584 5.64591 5.65228 5.65638 5.67193 5.67706 5.72982 5.74626 49.87042 49.88954 49.90325 49.91660 49.91951 49.92626 49.96146 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 -0.722673 0.312915 0.418361 0.402663 -0.766604 0.342109 -0.727744 0.376162 0.430935 0.362701 -0.788610 0.370892 -0.746393 0.417823 0.321408 -0.776931 0.347062 0.428641 -0.733515 0.417400 0.313400 0.00000 -1.1496 -4.8667 -4.2413 6.5571 -28.8465 -59.6407 -51.7230 -0.9503 -3.9573 -1.9223 17.8902 -12.9040 -4.9863 -0.9503 -3.9573 -1.9223 -25.7014 -25.6155 -45.1307 -25.4699 -26.3312 12.0393 15.0318 -7.7170 -5.9098 1.6957 -498.8829 -902.7574 -386.4128 -80.7986 14.9592 26.2485 -38.6309 -39.5873 15.3794 -222.4635 -193.2579 -165.9469 -10.3414 3.5319 14.5253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611345 RMSD=7.390e-09 Dipole=1.5140497,-1.9677964,0.7003677 Quadrupole=-3.5807967,-4.2591447,7.8399413,2.2109981,1.7837129,9.9128051 PG=C01 [X(H14O7)] 0 0.7161021711 -1.858508869 1.6930542439 0 1.6724018103 -1.740270777 1.6376418203 0 0.362477456 -0.9785793941 1.9526023499 0 0.1331630746 1.0393711574 -1.9070767677 0 -0.4391112436 -2.0591287266 -0.7719303765 0 -0.6851702264 -2.9697406473 -0.9757107401 0 -2.1165396591 0.0773931096 0.0421213274 0 -1.6539504415 0.2620155209 0.8831941051 0 0.0185061303 -2.0847719821 0.102567329 0 -1.6807562744 -0.7321394699 -0.2883289056 0 -0.4018902014 1.7372408743 -1.4732024008 0 -1.0893643928 1.2299852781 -0.9913021651 0 1.0171393026 -0.4587210714 -2.4935964926 0 0.5217234843 -1.103378461 -1.9421525972 0 0.7754896033 -0.6694273111 -3.4037660756 0 -0.4118295796 0.6010135971 2.2283702109 0 -0.6047279835 0.9015805123 3.1247715286 0 0.1304344473 1.3093791999 1.8055234486 0 0.9799727958 2.4578720641 0.7858540137 0 0.5542779817 2.233735856 -0.0769719278 0 1.9046704075 2.1991765316 0.6885500122 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:.7161,-1.8585,1.6931;1.6724,-1.7403,1.6376;.3625,-.9786,1.9526;.1332,1.0394,-1.9071;-.4391,-2.0591,-.7719;-.6852,-2.9697,-.9757;-2.1165,.0774,.0421;-1.654,.262,.8832;.0185,-2.0848,.1026;-1.6808,-.7321,-.2883;-.4019,1.7372,-1.4732;-1.0894,1.23,-.9913;1.0171,-.4587,-2.4936;.5217,-1.1034,-1.9422;.7755,-.6694,-3.4038;-.4118,.601,2.2284;-.6047,.9016,3.1248;.1304,1.3094,1.8055;.98,2.4579,.7859;.5543,2.2337,-.077;1.9047,2.1992,.6885; 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/ CONF15 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 35 386.3444072144 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) -0.0177747109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965173 0.000000 0.983205 1.547668 0.000000 4.658162 4.760325 4.361403 0.000000 2.729637 3.219658 3.038620 3.349143 0.000000 3.212586 3.728184 3.692872 4.196438 0.965031 0.000000 3.807513 4.495071 3.303111 3.128248 2.835696 3.517076 0.000000 3.281714 3.955118 2.597824 3.403479 3.098868 3.852053 0.977485 0.000000 1.751423 2.282653 2.182798 3.716461 0.987328 1.562374 3.039249 2.985616 0.000000 3.307494 3.996168 3.042583 3.008139 1.880546 2.543726 0.976958 1.536727 2.206787 0.000000 4.919807 5.106185 4.438026 0.980587 3.860776 4.741669 2.826893 3.049024 4.155426 3.022791 0.000000 4.472614 4.833334 3.956283 1.539334 3.359944 4.219160 1.857827 2.183909 3.662177 2.166529 0.980896 0.000000 4.424712 4.374799 4.524104 1.835674 2.765159 3.392205 4.066599 4.365421 3.222014 3.495226 2.806617 3.089656 0.000000 3.717894 3.813741 3.900006 2.177977 1.790554 2.423615 3.505994 3.818434 2.323196 2.779185 3.023590 2.990703 0.982400 0.000000 5.234025 5.231343 5.381156 2.360647 3.214512 3.649715 4.560232 5.014757 3.856241 3.967748 3.302325 3.592413 0.964987 1.545647 0.000000 2.758268 3.189764 1.780650 4.194174 4.009851 4.805324 2.821329 1.862064 3.452198 3.117891 3.872047 3.349769 5.045984 4.601058 5.894464 0.000000 3.378239 3.791603 2.417533 5.087531 4.896684 5.639819 3.530948 2.556283 4.294233 3.933972 4.677696 4.157497 6.003910 5.564393 6.855280 0.964928 0.000000 3.223534 3.421434 2.304394 3.722407 4.279544 5.168302 3.110670 2.265324 3.799059 3.439830 3.349101 3.052285 4.732320 4.474325 5.609676 0.987234 1.564346 0.000000 4.418573 4.339286 3.681277 3.159289 4.984354 5.944307 3.975954 3.430570 4.693284 4.290632 2.744484 2.991345 4.388928 4.509381 5.232087 2.732378 3.225501 1.755129 0.000000 4.461574 4.470216 3.804593 2.225563 4.460771 5.424033 3.434715 3.112213 4.355318 3.719740 1.763583 2.131918 3.647415 3.823126 4.420956 2.985590 3.656377 2.139595 0.987888 0.000000 4.345864 4.058814 3.751576 3.349726 5.075380 6.016207 4.592381 4.056385 4.717330 4.733095 3.194805 3.567279 4.240069 4.442973 5.123572 3.208012 3.730417 2.277561 0.965120 1.552668 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:.429,-2.4279,-.99;.4325,-2.2215,-1.9329;1.1152,-1.8443,-.5961;-1.112,1.8641,-.0398;-1.762,-1.406,.2775;-2.4097,-2.0931,.4764;.0704,-.1509,2.0405;.8781,-.3954,1.5471;-1.036,-1.847,-.2259;-.6403,-.6311,1.5727;-.3705,2.1875,.5144;-.2178,1.4499,1.1427;-2.4068,.9686,-.984;-2.2691,.0935,-.5593;-3.2895,1.2448,-.7088;2.1868,-.7088,.2601;3.1099,-.9365,.4243;2.1914,.1571,-.214;1.9148,1.733,-.9357;1.0675,1.9582,-.4804;1.6856,1.6385,-1.8684; 1.1510689 1.0940505 0.7976609 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= 3.46D-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 -535.361134514321 -535.361134514309 0.000000000012 -535.361134514 2 5.335122590918e+02 -2.038536045084e+03 5.833274032042e+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 7.7874 159.21 0.0295 0.000 35 36 0.68596 -535.074953068 2 Singlet-A 7.9068 156.81 0.0587 0.000 34 36 0.69134 3 Singlet-A 7.9433 156.09 0.0085 0.000 33 36 0.66397 33 37 -0.12509 4 Singlet-A 8.0448 154.12 0.0414 0.000 31 36 0.60450 31 38 -0.11352 32 36 -0.29701 5 Singlet-A 8.0768 153.51 0.0739 0.000 31 36 0.30645 32 36 0.60067 32 37 0.10283 6 Singlet-A 8.1833 151.51 0.1405 0.000 29 36 -0.47275 30 36 0.48241 30 37 0.11759 7 Singlet-A 8.2058 151.09 0.1380 0.000 29 36 0.48209 29 37 -0.11515 30 36 0.47126 8 Singlet-A 8.9112 139.13 0.0020 0.000 33 37 -0.19380 35 37 0.65411 9 Singlet-A 8.9491 138.54 0.0146 0.000 33 36 0.15063 33 37 0.53795 33 38 -0.15591 33 40 0.14713 34 37 0.17715 35 37 0.22971 35 38 0.10299 10 Singlet-A 9.0427 137.11 0.0089 0.000 33 37 -0.18146 34 37 0.64680 11 Singlet-A 9.0697 136.70 0.0252 0.000 32 37 -0.13636 33 37 -0.10616 34 38 -0.22165 35 38 0.60322 12 Singlet-A 9.1786 135.08 0.0212 0.000 29 37 0.18025 30 37 -0.10490 31 37 -0.18033 32 36 -0.13262 32 37 0.49004 32 38 0.11281 33 37 -0.14936 33 38 -0.19750 34 37 -0.10048 34 38 -0.13212 35 38 0.10023 13 Singlet-A 9.1977 134.80 0.0414 0.000 29 36 0.12252 29 37 0.29367 30 36 0.10254 30 37 0.23585 31 37 -0.28769 32 37 -0.26600 32 38 -0.15113 33 38 -0.24850 33 40 0.12246 35 38 -0.11137 14 Singlet-A 9.2121 134.59 0.0488 0.000 28 36 0.18677 30 37 0.38775 31 37 0.29194 32 38 0.17821 32 40 0.11589 33 38 -0.23050 34 37 -0.10099 34 38 0.14226 35 38 0.14991 15 Singlet-A 9.2594 133.90 0.0240 0.000 28 36 0.11513 29 37 0.21473 30 37 -0.13567 31 37 -0.14579 34 38 0.55873 35 38 0.19975 16 Singlet-A 9.2805 133.60 0.0049 0.000 28 36 0.25276 29 37 0.36880 30 37 -0.24144 31 37 0.32569 31 38 -0.10722 31 39 0.12979 34 38 -0.15281 35 39 0.10314 17 Singlet-A 9.3177 133.06 0.0096 0.000 29 37 0.21505 30 37 0.26685 31 38 0.22368 31 39 -0.10445 32 37 0.14996 33 38 0.41739 34 39 0.11890 35 39 0.25689 18 Singlet-A 9.3280 132.92 0.0499 0.000 28 36 -0.14223 29 37 0.16620 31 37 0.24559 31 38 0.37600 31 39 -0.12610 32 38 -0.10230 34 39 -0.16646 35 39 -0.36985 19 Singlet-A 9.3411 132.73 0.0168 0.000 28 36 -0.19383 30 37 -0.13974 31 37 0.20683 31 38 0.17276 32 38 -0.23243 33 38 -0.24930 34 38 0.14073 35 39 0.39977 20 Singlet-A 9.3836 132.13 0.0336 0.000 28 36 0.29437 29 37 -0.11688 30 37 -0.15591 31 37 -0.18744 31 38 0.34626 32 37 -0.20900 32 38 0.23802 32 39 0.14490 33 38 -0.13135 PT1676.500S Mon Apr 24 16:45:23 2023 -19.12975 -19.12915 -19.12558 -19.12318 -19.12276 -19.11367 -19.11237 -1.02796 -1.02019 -1.01519 -1.00585 -1.00572 -1.00205 -0.98946 -0.54282 -0.54227 -0.53396 -0.53046 -0.52781 -0.51993 -0.51760 -0.43662 -0.41828 -0.41259 -0.40338 -0.39463 -0.38956 -0.37179 -0.32963 -0.32901 -0.32535 -0.32440 -0.31967 -0.31663 -0.31181 0.00646 0.04398 0.05156 0.06504 0.07950 0.08828 0.11044 0.11370 0.11527 0.12442 0.14632 0.14974 0.15815 0.16006 0.16228 0.16908 0.17763 0.18362 0.19384 0.21243 0.21482 0.21727 0.22973 0.23157 0.23555 0.24282 0.25339 0.26873 0.27229 0.27357 0.27403 0.28092 0.28981 0.29619 0.29931 0.33373 0.36883 0.37129 0.41827 0.45466 0.45809 0.48922 0.49771 0.50774 0.52414 0.53351 0.54109 0.56467 0.58019 0.59384 0.60380 0.61026 0.62821 0.63690 0.64964 0.66411 0.94031 0.94109 0.94987 0.96733 0.97780 0.98086 0.99516 0.99840 1.00526 1.03224 1.03958 1.05426 1.05594 1.06810 1.07069 1.08085 1.09371 1.10366 1.11053 1.12329 1.12744 1.22617 1.23968 1.25075 1.26198 1.27525 1.27814 1.29112 1.32331 1.32903 1.34083 1.36638 1.37162 1.38504 1.40109 1.41103 1.43967 1.44590 1.47410 1.49972 1.53906 1.55206 1.56717 1.58447 1.59906 1.61556 1.64833 1.65695 1.66864 1.69051 1.70571 1.73466 1.76053 1.78918 1.80657 1.85223 2.01320 2.02684 2.03474 2.04926 2.05811 2.21682 2.25224 2.29419 2.30253 2.30714 2.34397 2.36943 2.38147 2.43880 2.54336 2.54452 2.57708 2.59619 2.61034 2.67302 2.69148 2.69807 2.73910 2.74473 2.75791 2.78643 2.79960 2.81666 3.06557 3.07310 3.08334 3.09028 3.09804 3.11803 3.12503 3.13633 3.14797 3.14834 3.15939 3.16629 3.17982 3.21033 3.29648 3.30325 3.31734 3.33083 3.33628 3.35323 3.37810 3.68043 3.68345 3.69081 3.71831 3.73028 3.73531 3.77369 3.89283 3.89962 3.90589 3.91618 3.93393 3.93632 3.94691 4.99797 5.00043 5.00842 5.01722 5.03341 5.03672 5.05515 5.34745 5.38119 5.39607 5.40681 5.44008 5.47797 5.48584 5.64591 5.65228 5.65638 5.67193 5.67706 5.72982 5.74626 49.87042 49.88954 49.90325 49.91660 49.91951 49.92626 49.96146 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 -0.722673 0.312915 0.418361 0.402663 -0.766604 0.342109 -0.727744 0.376162 0.430935 0.362701 -0.788610 0.370892 -0.746393 0.417823 0.321408 -0.776931 0.347062 0.428641 -0.733515 0.417400 0.313400 0.00000 -1.1496 -4.8667 -4.2413 6.5571 -28.8465 -59.6407 -51.7230 -0.9503 -3.9573 -1.9223 17.8902 -12.9040 -4.9863 -0.9503 -3.9573 -1.9223 -25.7014 -25.6155 -45.1307 -25.4699 -26.3312 12.0393 15.0318 -7.7170 -5.9098 1.6957 -498.8829 -902.7574 -386.4128 -80.7986 14.9592 26.2485 -38.6309 -39.5873 15.3794 -222.4635 -193.2579 -165.9469 -10.3414 3.5319 14.5253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611345 RMSD=7.390e-09 PG=C01 [X(H14O7)] 0 0.7161021711 -1.858508869 1.6930542439 0 1.6724018103 -1.740270777 1.6376418203 0 0.362477456 -0.9785793941 1.9526023499 0 0.1331630746 1.0393711574 -1.9070767677 0 -0.4391112436 -2.0591287266 -0.7719303765 0 -0.6851702264 -2.9697406473 -0.9757107401 0 -2.1165396591 0.0773931096 0.0421213274 0 -1.6539504415 0.2620155209 0.8831941051 0 0.0185061303 -2.0847719821 0.102567329 0 -1.6807562744 -0.7321394699 -0.2883289056 0 -0.4018902014 1.7372408743 -1.4732024008 0 -1.0893643928 1.2299852781 -0.9913021651 0 1.0171393026 -0.4587210714 -2.4935964926 0 0.5217234843 -1.103378461 -1.9421525972 0 0.7754896033 -0.6694273111 -3.4037660756 0 -0.4118295796 0.6010135971 2.2283702109 0 -0.6047279835 0.9015805123 3.1247715286 0 0.1304344473 1.3093791999 1.8055234486 0 0.9799727958 2.4578720641 0.7858540137 0 0.5542779817 2.233735856 -0.0769719278 0 1.9046704075 2.1991765316 0.6885500122 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:.7161,-1.8585,1.6931;1.6724,-1.7403,1.6376;.3625,-.9786,1.9526;.1332,1.0394,-1.9071;-.4391,-2.0591,-.7719;-.6852,-2.9697,-.9757;-2.1165,.0774,.0421;-1.654,.262,.8832;.0185,-2.0848,.1026;-1.6808,-.7321,-.2883;-.4019,1.7372,-1.4732;-1.0894,1.23,-.9913;1.0171,-.4587,-2.4936;.5217,-1.1034,-1.9422;.7755,-.6694,-3.4038;-.4118,.601,2.2284;-.6047,.9016,3.1248;.1304,1.3094,1.8055;.98,2.4579,.7859;.5543,2.2337,-.077;1.9047,2.1992,.6885; 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/ CONF15 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 35 386.3444072144 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) -0.0177747109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965173 0.000000 0.983205 1.547668 0.000000 4.658162 4.760325 4.361403 0.000000 2.729637 3.219658 3.038620 3.349143 0.000000 3.212586 3.728184 3.692872 4.196438 0.965031 0.000000 3.807513 4.495071 3.303111 3.128248 2.835696 3.517076 0.000000 3.281714 3.955118 2.597824 3.403479 3.098868 3.852053 0.977485 0.000000 1.751423 2.282653 2.182798 3.716461 0.987328 1.562374 3.039249 2.985616 0.000000 3.307494 3.996168 3.042583 3.008139 1.880546 2.543726 0.976958 1.536727 2.206787 0.000000 4.919807 5.106185 4.438026 0.980587 3.860776 4.741669 2.826893 3.049024 4.155426 3.022791 0.000000 4.472614 4.833334 3.956283 1.539334 3.359944 4.219160 1.857827 2.183909 3.662177 2.166529 0.980896 0.000000 4.424712 4.374799 4.524104 1.835674 2.765159 3.392205 4.066599 4.365421 3.222014 3.495226 2.806617 3.089656 0.000000 3.717894 3.813741 3.900006 2.177977 1.790554 2.423615 3.505994 3.818434 2.323196 2.779185 3.023590 2.990703 0.982400 0.000000 5.234025 5.231343 5.381156 2.360647 3.214512 3.649715 4.560232 5.014757 3.856241 3.967748 3.302325 3.592413 0.964987 1.545647 0.000000 2.758268 3.189764 1.780650 4.194174 4.009851 4.805324 2.821329 1.862064 3.452198 3.117891 3.872047 3.349769 5.045984 4.601058 5.894464 0.000000 3.378239 3.791603 2.417533 5.087531 4.896684 5.639819 3.530948 2.556283 4.294233 3.933972 4.677696 4.157497 6.003910 5.564393 6.855280 0.964928 0.000000 3.223534 3.421434 2.304394 3.722407 4.279544 5.168302 3.110670 2.265324 3.799059 3.439830 3.349101 3.052285 4.732320 4.474325 5.609676 0.987234 1.564346 0.000000 4.418573 4.339286 3.681277 3.159289 4.984354 5.944307 3.975954 3.430570 4.693284 4.290632 2.744484 2.991345 4.388928 4.509381 5.232087 2.732378 3.225501 1.755129 0.000000 4.461574 4.470216 3.804593 2.225563 4.460771 5.424033 3.434715 3.112213 4.355318 3.719740 1.763583 2.131918 3.647415 3.823126 4.420956 2.985590 3.656377 2.139595 0.987888 0.000000 4.345864 4.058814 3.751576 3.349726 5.075380 6.016207 4.592381 4.056385 4.717330 4.733095 3.194805 3.567279 4.240069 4.442973 5.123572 3.208012 3.730417 2.277561 0.965120 1.552668 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:.429,-2.4279,-.99;.4325,-2.2215,-1.9329;1.1152,-1.8443,-.5961;-1.112,1.8641,-.0398;-1.762,-1.406,.2775;-2.4097,-2.0931,.4764;.0704,-.1509,2.0405;.8781,-.3954,1.5471;-1.036,-1.847,-.2259;-.6403,-.6311,1.5727;-.3705,2.1875,.5144;-.2178,1.4499,1.1427;-2.4068,.9686,-.984;-2.2691,.0935,-.5593;-3.2895,1.2448,-.7088;2.1868,-.7088,.2601;3.1099,-.9365,.4243;2.1914,.1571,-.214;1.9148,1.733,-.9357;1.0675,1.9582,-.4804;1.6856,1.6385,-1.8684; 1.1510689 1.0940505 0.7976609 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= 2.39D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366613675970 -535.380099586532 -0.013485910562 -535.380161106041 -0.000061519510 -535.380172823617 -0.000011717576 -535.380179293750 -0.000006470133 -535.380179338499 -0.000000044749 -535.380179353781 -0.000000015282 -535.380179353973 -0.000000000192 -535.380179354 8 5.334639575218e+02 -2.038676043150e+03 5.834966580010e+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. PT499.100S Mon Apr 24 16:46:27 2023 -19.12944 -19.12883 -19.12542 -19.12292 -19.12259 -19.11367 -19.11212 -1.02702 -1.01925 -1.01410 -1.00478 -1.00465 -1.00096 -0.98830 -0.54176 -0.54120 -0.53289 -0.52932 -0.52667 -0.51888 -0.51642 -0.43667 -0.41829 -0.41273 -0.40372 -0.39488 -0.38970 -0.37204 -0.32987 -0.32926 -0.32557 -0.32461 -0.31992 -0.31686 -0.31203 0.00536 0.04213 0.05036 0.06315 0.07739 0.08662 0.10939 0.11313 0.11423 0.12286 0.14483 0.14876 0.15642 0.15877 0.16059 0.16713 0.17609 0.18205 0.19189 0.20939 0.21153 0.21504 0.22668 0.22827 0.23199 0.23756 0.25036 0.26583 0.26930 0.27031 0.27152 0.27764 0.28248 0.29226 0.29646 0.31889 0.35239 0.35690 0.39589 0.43403 0.44008 0.46737 0.47227 0.48449 0.49173 0.49553 0.50684 0.52733 0.53344 0.54871 0.55177 0.56163 0.56442 0.56905 0.58584 0.59463 0.61140 0.63814 0.64822 0.66559 0.68191 0.68746 0.68896 0.71519 0.72548 0.73998 0.74504 0.75625 0.77820 0.79068 0.80666 0.81643 0.83421 0.83820 0.85175 0.86860 0.87205 0.88156 0.88681 0.90091 0.90586 0.91443 0.91515 0.93466 0.93859 0.94049 0.95255 0.97724 0.99215 0.99581 1.00597 1.01188 1.01721 1.03311 1.03589 1.04676 1.05116 1.05663 1.06614 1.08327 1.09038 1.09777 1.10891 1.11417 1.11930 1.15499 1.15898 1.17134 1.18916 1.20034 1.20739 1.21608 1.23093 1.24379 1.25634 1.25975 1.28227 1.29017 1.31662 1.35005 1.35498 1.37118 1.38306 1.39414 1.40586 1.41940 1.42854 1.47175 1.48095 1.48856 1.51334 1.53538 1.53954 1.55738 1.56395 1.58001 1.58063 1.58899 1.61887 1.65180 1.65869 1.68622 1.72055 1.73453 1.78261 1.81257 1.84140 1.85675 1.93773 1.97437 2.01561 2.06765 2.12246 2.14918 2.17938 2.19986 2.22182 2.22900 2.28799 2.31048 2.32506 2.70080 2.71031 2.72607 2.73483 2.73821 2.74912 2.75298 2.77336 2.82587 2.83760 2.86628 2.88053 2.94589 2.97175 3.07964 3.08933 3.12498 3.14026 3.16296 3.19050 3.20228 3.21346 3.22115 3.24355 3.26808 3.28852 3.29365 3.31115 3.31946 3.34645 3.35995 3.38268 3.39768 3.41481 3.43711 3.44311 3.44339 3.45716 3.47282 3.48507 3.49740 3.50646 3.50910 3.52191 3.55981 3.56528 3.58283 3.58806 3.63305 3.77868 3.80657 3.82243 3.84858 3.85317 3.95981 3.97072 4.00161 4.02443 4.02751 4.04134 4.06530 4.09588 4.11977 4.14683 4.17482 4.19292 4.19902 4.21817 4.23212 4.24483 4.30959 4.32940 4.34476 4.35774 4.36019 4.36701 4.38750 4.63217 4.63962 4.64549 4.65196 4.65662 4.76832 4.76980 4.82908 4.83239 4.85143 4.86414 4.88184 4.88904 4.90154 5.01850 5.02391 5.03583 5.05254 5.06001 5.13073 5.14001 5.16758 5.17675 5.19910 5.21219 5.21451 5.24175 5.25204 5.26281 5.27736 5.29016 5.30175 5.31946 5.32542 5.34317 5.36279 5.37369 5.38090 5.39284 5.39947 5.40869 5.41207 5.41426 5.44800 5.45261 5.46601 5.46896 5.53430 5.55139 5.57506 5.57940 5.58705 5.59417 5.60144 5.60264 5.61882 5.62396 5.65078 5.68048 5.69861 5.72786 5.74781 5.76241 5.77467 5.78508 5.82793 5.85038 5.89497 5.90600 5.94128 6.93149 6.94412 6.95402 6.97682 6.99033 6.99503 7.00702 7.01570 7.01989 7.02557 7.06883 7.09065 7.10349 7.15739 14.36175 14.36755 14.37270 14.37882 14.38207 14.38245 14.38713 14.39194 14.39726 14.39926 14.40296 14.42074 14.43426 14.44234 14.45255 14.45701 14.46944 14.47451 14.47841 14.49499 14.51362 14.66436 14.66832 14.67301 14.68015 14.68138 14.69287 14.71198 15.05692 15.05909 15.06040 15.06599 15.07215 15.08387 15.09415 50.00232 50.00999 50.01876 50.03344 50.05117 50.06760 50.07469 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 -0.783715 0.288667 0.483186 0.431277 -0.770989 0.302544 -0.796275 0.397566 0.493727 0.392374 -0.849715 0.413098 -0.793108 0.483296 0.295876 -0.766147 0.307286 0.481752 -0.796345 0.499171 0.286473 -0.00000 -1.0502 -4.6908 -4.0642 6.2948 -28.8853 -58.5257 -51.0550 -0.8351 -3.7566 -1.8775 17.2700 -12.3703 -4.8997 -0.8351 -3.7566 -1.8775 -23.8921 -24.9017 -43.3534 -24.7622 -25.2323 11.9572 14.4864 -7.1540 -5.7643 1.8004 -499.8811 -887.6421 -379.1400 -77.9974 14.3460 26.0278 -35.9497 -38.2216 15.3651 -220.1997 -192.4024 -165.3872 -12.0367 3.8715 14.1090 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3801794 RMSD=8.376e-09 Dipole=1.449721,-1.8841484,0.6939643 Quadrupole=-3.5163523,-4.0096281,7.5259804,2.133694,1.6719837,9.5709771 PG=C01 [X(H14O7)] 0 0.7161021711 -1.858508869 1.6930542439 0 1.6724018103 -1.740270777 1.6376418203 0 0.362477456 -0.9785793941 1.9526023499 0 0.1331630746 1.0393711574 -1.9070767677 0 -0.4391112436 -2.0591287266 -0.7719303765 0 -0.6851702264 -2.9697406473 -0.9757107401 0 -2.1165396591 0.0773931096 0.0421213274 0 -1.6539504415 0.2620155209 0.8831941051 0 0.0185061303 -2.0847719821 0.102567329 0 -1.6807562744 -0.7321394699 -0.2883289056 0 -0.4018902014 1.7372408743 -1.4732024008 0 -1.0893643928 1.2299852781 -0.9913021651 0 1.0171393026 -0.4587210714 -2.4935964926 0 0.5217234843 -1.103378461 -1.9421525972 0 0.7754896033 -0.6694273111 -3.4037660756 0 -0.4118295796 0.6010135971 2.2283702109 0 -0.6047279835 0.9015805123 3.1247715286 0 0.1304344473 1.3093791999 1.8055234486 0 0.9799727958 2.4578720641 0.7858540137 0 0.5542779817 2.233735856 -0.0769719278 0 1.9046704075 2.1991765316 0.6885500122