Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF67 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:.6359,2.2357,-1.658;1.1453,1.9063,-.8826;.9501,1.6934,-2.3881;-1.1327,1.4744,2.2793;-1.6328,.8912,-.8196;-.8777,1.3911,-1.1965;-1.2224,-1.863,1.8935;-2.1783,-1.961,1.9443;-1.4036,-.0428,-.9681;-1.0711,-.8974,1.9779;-.7162,.8136,1.7172;-1.1292,.9182,.8242;-.689,-1.7962,-.766;-1.0324,-2.5755,-1.2141;-.8924,-1.9228,.1909;1.9898,-1.2579,-.8891;2.4246,-1.9219,-.3461;1.042,-1.5085,-.8758;1.8684,1.1126,.5057;1.9549,.2415,.0622;1.0607,1.0341,1.0409; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071470/Gau-33977.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071470/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF6 #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/ CONF67 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 2 4 5 5 5 7 7 7 9 10 11 11 13 13 13 16 16 16 19 19 2 3 6 19 11 6 9 12 8 10 15 13 11 12 21 14 15 18 17 18 20 20 21 0.9845 0.9622 1.7937 1.7551 0.9624 0.9808 0.9732 1.7195 0.9623 0.981 1.7354 1.9042 1.7667 0.9894 1.914 0.9623 0.9864 1.7582 0.9616 0.9804 1.7761 0.9813 0.9721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 5 4 4 4 10 10 12 9 9 9 14 14 15 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 9 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 6 6 9 12 12 10 15 15 13 10 12 21 12 21 21 14 15 18 15 18 18 18 20 20 20 21 21 103.8877 94.3853 101.8502 104.4364 97.6947 95.2758 104.4119 103.7137 95.101 162.9377 119.4664 105.8954 121.9417 98.7232 110.4991 93.2383 124.2209 98.2629 102.2489 105.9172 117.0492 106.5331 104.6527 106.8136 100.9213 94.5991 97.4517 104.4993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 7 5 7 13 16 11 1 1 7 5 7 13 16 11 2 6 10 12 15 18 20 21 2 6 10 12 15 18 20 21 19 5 11 11 13 16 19 19 19 5 11 11 13 16 19 19 5 16 13 2 12 1 1 6 5 16 13 2 12 1 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.6559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6697 166.2956 174.9572 170.7009 175.3061 173.4068 167.7978 176.3053 172.9027 180.2021 189.5079 178.5999 176.1536 178.9 183.9261 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 D47 2 2 3 3 3 3 6 6 6 12 6 6 6 9 9 9 8 8 8 15 15 15 8 8 8 10 10 10 5 5 5 4 4 10 10 12 12 9 9 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 5 5 5 5 19 19 19 19 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 16 16 19 19 19 19 9 12 9 12 20 21 20 21 13 13 4 10 21 4 10 21 4 12 21 4 12 21 9 14 18 9 14 18 14 15 18 2 20 2 20 2 20 17 20 17 20 17 20 2 21 2 21 -70.3082 25.6777 34.2651 130.2511 -25.0502 -129.8947 76.8874 -27.9571 86.5424 -12.8166 100.2828 -134.5592 -24.0732 -154.9291 -29.7711 80.7149 46.2866 -66.4918 -161.4854 149.4972 36.7188 -58.2748 72.7567 -56.0083 176.2982 -32.5975 -161.3625 70.944 159.1521 43.4356 -65.5773 -87.7424 177.4802 119.9328 25.1554 20.9773 -73.8001 149.6436 39.7639 -71.0376 179.0827 47.8863 -61.9935 176.7064 -85.5043 -73.908 23.8813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 392.9166960894 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.48D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 19 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00204 0.00292 0.00411 0.00461 0.00534 0.00678 0.00958 0.01071 0.01156 0.01307 0.01486 0.01928 0.02466 0.02647 0.03083 0.03850 0.04107 0.04358 0.04493 0.04701 0.04956 0.05052 0.05264 0.05427 0.05805 0.05967 0.06268 0.06493 0.06563 0.06689 0.06889 0.06929 0.07017 0.07365 0.07699 0.07906 0.08019 0.08875 0.09890 0.10057 0.11447 0.14156 0.43944 0.47445 0.47997 0.48364 0.48487 0.49449 0.49723 0.51851 0.52933 0.54978 0.54981 0.55035 0.55136 0.65835 -6.58272632e-08 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 A44 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 D47 1.86245 1.82369 3.46030 3.38359 1.82381 1.85321 1.84811 3.36013 1.82391 1.85688 3.34832 3.50809 3.39065 1.86618 3.53872 1.82391 1.86373 3.38457 1.82369 1.85657 3.41706 1.85570 1.84684 1.83405 1.62958 1.93511 1.83114 1.71307 1.66575 1.83492 1.92765 1.67996 2.91476 2.09803 1.85726 2.12701 1.74069 1.88862 1.64587 2.14898 1.73708 1.80219 1.85566 2.06818 1.79305 1.83387 1.92539 1.77537 1.70729 1.71164 1.82336 2.98640 3.06871 2.91306 3.02354 2.94766 3.02827 3.03435 2.93990 3.16258 2.96882 3.19180 3.37597 3.03030 3.06385 3.11248 3.21029 -1.10041 0.57473 0.75833 2.43347 -0.67240 -2.51107 1.26856 -0.57011 1.66230 -0.08214 1.72646 -2.33948 -0.45233 -2.72157 -0.50432 1.38282 0.65160 -1.35861 -3.03883 2.58936 0.57915 -1.10108 1.41382 -0.84424 -3.05354 -0.46136 -2.71942 1.35447 2.64340 0.60607 -1.23727 -1.56156 3.00600 2.11432 0.39870 0.36323 -1.35239 2.59096 0.60385 -1.24860 3.04747 0.80570 -1.18141 3.09816 -1.45163 -1.24368 0.48972 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00035 0.00006 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00010 -0.00018 0.00014 0.00001 -0.00011 0.00000 0.00001 0.00014 0.00001 -0.00000 -0.00013 0.00002 0.00002 0.00004 -0.00000 0.00007 0.00001 -0.00004 -0.00002 0.00002 -0.00003 -0.00009 0.00004 0.00019 -0.00001 0.00005 0.00002 -0.00023 -0.00006 -0.00015 0.00006 -0.00010 0.00005 0.00019 -0.00005 -0.00002 -0.00006 -0.00010 -0.00004 0.00001 -0.00000 -0.00009 0.00003 0.00010 0.00007 0.00008 0.00009 0.00014 0.00006 0.00006 -0.00009 0.00006 -0.00005 -0.00016 -0.00003 0.00008 -0.00005 0.00016 0.00012 0.00021 0.00017 -0.00019 -0.00018 -0.00013 -0.00012 0.00036 0.00040 -0.00006 0.00014 -0.00009 -0.00005 0.00016 -0.00008 -0.00022 -0.00031 -0.00023 -0.00025 -0.00035 -0.00027 0.00027 0.00033 0.00017 0.00027 0.00033 0.00017 -0.00044 -0.00048 -0.00042 0.00021 0.00025 0.00017 0.00020 0.00017 0.00021 -0.00007 0.00005 -0.00020 -0.00008 -0.00010 0.00002 0.00001 0.00003 -0.00008 -0.00005 -0.00003 -0.00001 0.00035 0.00009 -0.00000 -0.00003 0.00003 -0.00007 -0.00000 -0.00001 -0.00012 -0.00059 0.00004 0.00001 -0.00057 -0.00001 0.00000 0.00012 -0.00000 -0.00002 -0.00028 0.00001 0.00003 -0.00001 0.00003 -0.00039 0.00004 0.00011 0.00013 -0.00001 -0.00018 -0.00004 -0.00014 0.00007 -0.00001 -0.00000 -0.00007 0.00005 -0.00013 -0.00006 0.00009 -0.00009 0.00001 0.00011 -0.00005 -0.00001 -0.00015 -0.00002 -0.00001 0.00017 -0.00000 -0.00021 -0.00006 0.00000 0.00016 0.00002 0.00004 -0.00004 0.00006 -0.00013 -0.00020 -0.00009 -0.00005 0.00014 -0.00000 0.00001 -0.00006 -0.00028 -0.00015 -0.00034 -0.00021 0.00047 0.00046 0.00002 0.00001 0.00021 0.00004 -0.00005 -0.00006 -0.00001 0.00002 0.00001 0.00006 0.00009 0.00016 0.00031 -0.00013 -0.00006 0.00009 -0.00020 -0.00015 -0.00027 -0.00013 -0.00008 -0.00020 0.00001 -0.00004 0.00001 0.00022 0.00019 0.00001 -0.00003 0.00011 0.00008 -0.00004 0.00014 -0.00012 0.00006 -0.00010 0.00008 -0.00014 0.00002 -0.00022 -0.00005 -0.00003 -0.00000 0.00070 0.00016 0.00000 -0.00005 0.00004 -0.00005 -0.00000 -0.00002 -0.00022 -0.00076 0.00018 0.00001 -0.00069 -0.00001 0.00002 0.00025 0.00000 -0.00002 -0.00042 0.00003 0.00004 0.00003 0.00002 -0.00032 0.00006 0.00008 0.00011 0.00001 -0.00021 -0.00013 -0.00010 0.00026 -0.00003 0.00005 -0.00004 -0.00018 -0.00019 -0.00021 0.00016 -0.00019 0.00005 0.00030 -0.00010 -0.00003 -0.00021 -0.00012 -0.00005 0.00017 -0.00000 -0.00029 -0.00003 0.00010 0.00024 0.00010 0.00013 0.00010 0.00012 -0.00007 -0.00029 -0.00003 -0.00010 -0.00002 -0.00003 0.00009 -0.00011 -0.00012 -0.00002 -0.00013 -0.00004 0.00028 0.00028 -0.00011 -0.00011 0.00056 0.00044 -0.00012 0.00008 -0.00011 -0.00003 0.00016 -0.00002 -0.00013 -0.00015 0.00008 -0.00038 -0.00041 -0.00018 0.00007 0.00018 -0.00010 0.00014 0.00025 -0.00003 -0.00043 -0.00052 -0.00041 0.00044 0.00044 0.00017 0.00018 0.00028 0.00029 -0.00010 0.00020 -0.00032 -0.00003 -0.00020 0.00009 -0.00013 0.00006 -0.00030 -0.00011 1.86242 1.82368 3.46100 3.38375 1.82381 1.85316 1.84815 3.36008 1.82391 1.85687 3.34810 3.50733 3.39083 1.86620 3.53803 1.82391 1.86375 3.38482 1.82369 1.85656 3.41664 1.85573 1.84688 1.83409 1.62960 1.93479 1.83120 1.71315 1.66586 1.83493 1.92744 1.67983 2.91465 2.09829 1.85723 2.12707 1.74065 1.88844 1.64568 2.14877 1.73724 1.80200 1.85571 2.06848 1.79296 1.83384 1.92518 1.77525 1.70724 1.71181 1.82336 2.98610 3.06868 2.91317 3.02378 2.94777 3.02841 3.03445 2.94002 3.16250 2.96853 3.19177 3.37587 3.03028 3.06382 3.11257 3.21018 -1.10053 0.57471 0.75820 2.43343 -0.67212 -2.51079 1.26845 -0.57022 1.66286 -0.08170 1.72634 -2.33940 -0.45244 -2.72160 -0.50416 1.38280 0.65147 -1.35876 -3.03876 2.58897 0.57874 -1.10126 1.41389 -0.84406 -3.05364 -0.46122 -2.71917 1.35444 2.64297 0.60555 -1.23768 -1.56113 3.00644 2.11450 0.39888 0.36351 -1.35211 2.59086 0.60404 -1.24893 3.04745 0.80549 -1.18132 3.09802 -1.45157 -1.24398 0.48961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.000850 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.291361e-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 2 4 5 5 5 7 7 7 9 10 11 11 13 13 13 16 16 16 19 19 2 3 6 19 11 6 9 12 8 10 15 13 11 12 21 14 15 18 17 18 20 20 21 0.9856 0.9651 1.8311 1.7905 0.9651 0.9807 0.978 1.7781 0.9652 0.9826 1.7719 1.8564 1.7943 0.9875 1.8726 0.9652 0.9862 1.791 0.9651 0.9825 1.8082 0.982 0.9773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 5 4 4 4 10 10 12 9 9 9 14 14 15 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 9 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 6 6 9 12 12 10 15 15 13 10 12 21 12 21 21 14 15 18 15 18 18 18 20 20 20 21 21 105.0836 93.368 110.8734 104.9167 98.1515 95.4403 105.1334 110.4465 96.2547 167.0032 120.208 106.4129 121.8689 99.7342 108.2099 94.3013 123.1276 99.5275 103.2577 106.3217 118.4981 102.7344 105.073 110.3167 101.7214 97.8205 98.0695 104.4709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 7 5 7 13 16 11 1 1 7 5 7 13 16 2 6 10 12 15 18 20 21 2 6 10 12 15 18 20 19 5 11 11 13 16 19 19 19 5 11 11 13 16 19 5 16 13 2 12 1 1 6 5 16 13 2 12 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8241 166.9062 173.2363 168.8886 173.5071 173.8552 168.4439 181.2022 170.101 182.8767 193.4288 173.6233 175.5457 178.3322 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 3 3 3 3 6 6 6 12 6 6 6 9 9 9 8 8 8 15 15 15 8 8 8 10 10 10 5 5 5 4 4 10 10 12 12 9 9 14 14 15 15 17 17 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 5 5 5 5 19 19 19 19 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 16 16 19 19 19 9 12 9 12 20 21 20 21 13 13 4 10 21 4 10 21 4 12 21 4 12 21 9 14 18 9 14 18 14 15 18 2 20 2 20 2 20 17 20 17 20 17 20 2 21 2 -63.049 32.9296 43.449 139.4277 -38.5255 -143.8738 72.6833 -32.665 95.2428 -4.7062 98.9189 -134.0421 -25.9168 -155.9345 -28.8955 79.2297 37.3339 -77.8424 -174.1124 148.3591 33.1828 -63.0871 81.0062 -48.3716 -174.9548 -26.4337 -155.8115 77.6052 151.4556 34.725 -70.8904 -89.4709 172.2313 121.1419 22.8441 20.8113 -77.4865 148.4509 34.5979 -71.5397 174.6072 46.163 -67.6901 177.5112 -83.1722 -71.2578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186804128 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:.6359,2.2358,-1.658;1.1453,1.9063,-.8826;.9501,1.6934,-2.3881;-1.1327,1.4744,2.2793;-1.6328,.8912,-.8196;-.8777,1.3911,-1.1965;-1.2224,-1.863,1.8935;-2.1783,-1.961,1.9443;-1.4036,-.0428,-.9681;-1.0711,-.8974,1.9779;-.7162,.8136,1.7172;-1.1292,.9181,.8242;-.689,-1.7962,-.766;-1.0324,-2.5755,-1.2141;-.8924,-1.9228,.1909;1.9898,-1.258,-.8891;2.4246,-1.9219,-.346;1.042,-1.5085,-.8758;1.8684,1.1126,.5057;1.9549,.2415,.0622;1.0607,1.0341,1.0409; 0.000000 0.984479 0.000000 0.962226 1.532911 0.000000 4.382838 3.920881 5.115650 0.000000 2.767187 2.958398 3.126435 3.192721 0.000000 1.793702 2.111069 2.202749 3.486094 0.980818 0.000000 5.732885 5.246013 5.974927 3.360842 3.887879 4.500708 0.000000 6.205490 5.830399 6.473820 3.606605 4.008966 4.774131 0.962289 0.000000 3.134874 3.209929 3.251269 3.594605 0.973153 1.544328 3.396339 3.572313 0.000000 5.094049 4.577699 5.464297 2.391669 3.367588 3.918047 0.981039 1.535697 3.085416 0.000000 3.904142 3.379085 4.517041 0.962366 2.698466 2.974761 2.729716 3.144441 2.901216 1.766697 0.000000 3.318564 3.010513 3.904261 1.557767 1.719475 2.090508 2.981084 3.262577 2.052157 2.151824 0.989406 0.000000 4.336814 4.133689 4.182768 4.490858 2.848874 3.221839 2.713309 3.096854 1.904208 2.912507 3.602515 3.176546 0.000000 5.111614 4.993918 4.851023 5.349360 3.540414 3.969712 3.193900 3.415514 2.571560 3.606399 4.492025 4.045955 0.962260 0.000000 4.800741 4.468398 4.808583 3.995016 3.080242 3.592612 1.735382 2.174704 2.266902 2.068025 3.138201 2.920273 0.986386 1.555478 0.000000 3.824933 3.275031 3.469644 5.220591 4.212703 3.915962 4.292701 5.088745 3.605302 4.209341 4.290269 4.171225 2.735147 3.312878 3.148884 0.000000 4.712354 4.071785 4.406163 5.575058 4.959837 4.754406 4.280119 5.141357 4.309652 4.320848 4.648003 4.697293 3.144317 3.623720 3.360166 0.961641 0.000000 3.846582 3.416401 3.542285 4.856100 3.593943 3.492295 3.594756 4.304393 2.852715 3.603050 3.899601 3.673266 1.758223 2.357130 2.247522 0.980436 1.537206 0.000000 2.731721 1.755127 3.091088 3.504729 3.750212 3.242924 4.509212 5.281296 3.770110 3.853268 2.870060 3.020774 4.076651 4.997448 4.115173 2.753127 3.200400 3.075976 0.000000 2.945454 2.078396 3.020159 3.996102 3.751133 3.305983 4.228185 5.047394 3.524481 3.758084 3.193893 3.248102 3.439233 4.299757 3.578756 1.776067 2.251053 2.185290 0.981347 0.000000 2.984716 2.113759 3.493559 2.557056 3.276759 2.981806 3.785830 4.503079 3.356971 3.025379 1.913997 2.203692 3.786470 4.742930 3.644215 3.137137 3.538546 3.184164 0.972093 1.544568 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7197,-.63,.6552;2.3662,-.3481,-.2193;2.8688,.1981,1.1219;-.6882,-2.541,-1.3306;.1947,-1.3752,1.5075;1.1204,-1.1306,1.2947;-2.8651,-.1091,-.5296;-3.4519,-.6498,.0083;-.2631,-.5231,1.6136;-2.157,-.7256,-.8138;-.6527,-1.6235,-1.0424;-.3473,-1.6466,-.1016;-1.2159,1.0877,1.262;-1.7119,1.5787,1.9245;-1.8866,.7223,.6377;.6025,2.4104,-.2952;.0936,2.9619,-.8966;-.0676,1.9952,.2877;1.4938,.1834,-1.6465;1.1534,1.004,-1.2296;.7552,-.4456,-1.5843; 1.3555115 0.9802625 0.8658447 -19.12892 -19.12734 -19.12543 -19.12251 -19.12095 -19.11531 -19.11291 -1.03087 -1.01994 -1.01834 -1.01066 -1.00808 -0.99816 -0.99214 -0.54706 -0.53776 -0.53194 -0.52954 -0.52857 -0.52349 -0.52117 -0.43099 -0.42273 -0.41021 -0.40304 -0.39914 -0.39424 -0.37810 -0.32983 -0.32725 -0.32309 -0.32256 -0.32073 -0.31829 -0.31346 0.00767 0.04501 0.05137 0.06343 0.08163 0.09678 0.10587 0.11269 0.11576 0.13654 0.14705 0.14901 0.15266 0.15849 0.16747 0.16977 0.17827 0.18822 0.19595 0.20197 0.21352 0.22644 0.23281 0.24146 0.24411 0.24742 0.25159 0.26163 0.27384 0.27533 0.27942 0.28319 0.28651 0.29479 0.33466 0.36256 0.37817 0.39346 0.43277 0.45445 0.46719 0.49865 0.50464 0.51788 0.52398 0.54956 0.55481 0.56184 0.57189 0.58205 0.60226 0.60667 0.63399 0.65048 0.66743 0.68485 0.91820 0.93478 0.95267 0.96586 0.97015 0.98214 1.01316 1.01899 1.03436 1.04232 1.04849 1.05782 1.06467 1.07237 1.08051 1.08650 1.09672 1.10669 1.11420 1.12650 1.14049 1.21596 1.23481 1.24905 1.26857 1.27771 1.29412 1.30397 1.32876 1.34074 1.35000 1.35723 1.37551 1.40678 1.41638 1.43498 1.44225 1.46213 1.46977 1.49060 1.50656 1.54614 1.56990 1.58983 1.60522 1.63405 1.64894 1.66636 1.68754 1.71285 1.71926 1.73407 1.76453 1.79301 1.80148 1.83639 2.01855 2.03614 2.04107 2.04763 2.06275 2.24712 2.25850 2.29654 2.31571 2.33777 2.35511 2.39050 2.43616 2.48285 2.56257 2.56804 2.62865 2.63573 2.65120 2.70207 2.71833 2.72321 2.73778 2.75201 2.76453 2.78446 2.81492 2.83768 3.06899 3.07377 3.08179 3.09509 3.10938 3.11459 3.12807 3.13496 3.14088 3.15902 3.17429 3.18735 3.19967 3.22183 3.29361 3.30591 3.31706 3.33187 3.33666 3.36349 3.37000 3.69010 3.70309 3.70854 3.71565 3.72729 3.75809 3.77168 3.90507 3.90760 3.91889 3.93165 3.93830 3.94508 3.95337 5.00122 5.00914 5.02033 5.03618 5.04377 5.06516 5.07759 5.35605 5.39259 5.40384 5.42093 5.44907 5.48677 5.49856 5.65142 5.66030 5.67097 5.68599 5.70163 5.73419 5.74912 49.87755 49.88806 49.90078 49.91395 49.93415 49.94021 49.98199 1-A. -6.6145 1.2802 2.0170 7.0326 -51.5683 -40.7055 -52.2926 4.4688 -2.3434 9.4191 -3.3795 7.4833 -4.1038 4.4688 -2.3434 9.4191 -52.7386 -2.8852 15.3279 -30.1331 3.5541 36.1025 -14.5709 16.5129 -26.1177 -2.4482 -894.2292 -455.0447 -424.2545 101.5934 -52.0428 -18.0782 27.3152 9.5890 49.3356 -236.3848 -220.0910 -132.3793 36.6237 -9.1870 -7.7777 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:.6207,2.3364,-1.6634;1.1371,1.938,-.9245;1.0364,2.0037,-2.4683;-1.1184,1.5033,2.2928;-1.6325,.8661,-.885;-.89,1.3809,-1.2662;-1.1229,-1.8762,1.8924;-2.0351,-2.0631,2.1464;-1.3744,-.0703,-.9993;-1.0311,-.9005,1.965;-.7229,.8478,1.7051;-1.1558,.9647,.8252;-.7432,-1.8071,-.8227;-1.121,-2.5567,-1.2991;-.9416,-1.9567,.1317;1.9883,-1.364,-.7802;2.3875,-2.0437,-.2233;1.0359,-1.6001,-.8283;1.8311,1.1054,.5007;1.9315,.2148,.0994;1.0144,1.0423,1.0338; 0.000000 0.985564 0.000000 0.965055 1.548446 0.000000 4.401152 3.953180 5.249890 0.000000 2.800861 2.970099 3.305111 3.281546 0.000000 1.831112 2.129872 2.354479 3.568442 0.980676 0.000000 5.781842 5.252686 6.223429 3.403076 3.936184 4.543102 0.000000 6.397114 5.958357 6.875112 3.685175 4.234512 4.981774 0.965171 0.000000 3.195926 3.216666 3.503024 3.657810 0.977976 1.553036 3.418559 3.781921 0.000000 5.135314 4.594334 5.688818 2.427623 3.406569 3.957965 0.982620 1.546702 3.097430 0.000000 3.920164 3.400432 4.674163 0.965120 2.745187 3.023353 2.759577 3.223346 2.929354 1.794255 0.000000 3.351205 3.044058 4.090464 1.563747 1.778106 2.148926 3.034908 3.418505 2.108988 2.189467 0.987542 0.000000 4.442499 4.191895 4.516270 4.561351 2.817921 3.222067 2.742430 3.248084 1.856401 2.945512 3.665913 3.250984 0.000000 5.206632 5.044023 5.178649 5.420765 3.485435 3.944500 3.263231 3.598624 2.517179 3.661262 4.557864 4.112651 0.965173 0.000000 4.908575 4.539349 5.133892 4.083255 3.078785 3.618898 1.771854 2.294741 2.241651 2.117635 3.223158 3.010219 0.986244 1.561814 0.000000 4.042754 3.413076 3.885540 5.226548 4.253788 4.006949 4.133351 5.024055 3.609704 4.107066 4.291830 4.229171 2.767515 3.370435 3.125284 0.000000 4.937656 4.231898 4.821450 5.585971 5.006452 4.853569 4.102055 5.017441 4.318379 4.216913 4.664120 4.764927 3.196279 3.705437 3.349116 0.965054 0.000000 4.045470 3.540877 3.959373 4.900319 3.633901 3.575886 3.484051 4.300424 2.859900 3.544612 3.937463 3.757074 1.791035 2.406025 2.226932 0.982457 1.545856 0.000000 2.768303 1.790519 3.202055 3.474116 3.738124 3.256063 4.421806 5.262563 3.729274 3.789479 2.835426 3.007723 4.106199 5.036374 4.147345 2.786336 3.278797 3.117425 0.000000 3.053951 2.156101 3.254842 3.971604 3.754372 3.344470 4.112988 5.011297 3.495395 3.674512 3.166247 3.258953 3.477425 4.353751 3.601615 1.808228 2.326544 2.226368 0.981995 0.000000 3.017373 2.156934 3.631706 2.519235 3.273971 3.005243 3.717879 4.492275 3.328366 2.970854 1.872610 2.181583 3.828184 4.791166 3.692414 3.166977 3.604025 3.232683 0.977306 1.548897 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.8579,-.4324,.5777;2.426,-.103,-.2447;3.1694,.3598,1.0324;-.4244,-2.5756,-1.4231;.3828,-1.3514,1.5126;1.2811,-1.0212,1.2988;-2.8139,-.3195,-.5391;-3.4751,-.9239,-.1798;-.1647,-.5469,1.6095;-2.0641,-.8927,-.8126;-.4717,-1.6763,-1.0759;-.1509,-1.7202,-.1429;-1.2994,.906,1.391;-1.8085,1.2913,2.1148;-1.9557,.5088,.7712;.2082,2.4906,-.3048;-.4025,2.9826,-.8672;-.3638,2.0013,.3266;1.4124,.3649,-1.6445;.9682,1.1391,-1.2351;.754,-.3548,-1.5838; 1.3248187 0.9626091 0.8583652 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.45D-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 -2.60233228e+00 5.03656766e-01 7.93530146e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.001432774 0.002144582 -0.000189800 0.000906457 -0.000067899 0.001612846 0.001041697 -0.000954061 -0.003508583 -0.000880703 0.001762044 0.002088875 -0.002335555 0.000946840 0.000051753 0.000837656 0.001365054 -0.000879388 0.001941415 -0.002076635 0.000349991 -0.003232874 -0.001185181 0.000929716 0.000731705 -0.003456577 -0.000425915 0.000673816 0.002671124 0.000242724 0.002513540 -0.001006277 -0.000011697 -0.000549115 0.000652174 -0.000325783 0.000326642 0.002467913 -0.001132062 -0.000901050 -0.002202995 -0.001789005 -0.000265852 -0.000289165 0.000988643 0.001775187 0.002315052 -0.001430446 0.002202411 -0.002575700 0.001601146 -0.003197332 -0.000663777 -0.000222859 0.002526603 0.002014437 0.000346684 0.000480604 -0.001626610 -0.000793796 -0.003162478 -0.000234343 0.002496957 0.003508583 0.001666251 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361150495721 -535.361150877018 -0.000000381297 -535.361150877377 -0.000000000359 -535.361150881730 -0.000000004353 -535.361150881812 -0.000000000082 -535.361150881814 -0.000000000001 -535.361150882 6 5.335123659856e+02 -2.045185667710e+03 5.866573887167e+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) PT4834.900S Mon Apr 24 18:11:06 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 -0.722492 0.396498 0.306357 0.336732 -0.759496 0.420285 -0.727979 0.315463 0.360089 0.410360 -0.739929 0.389241 -0.762674 0.346317 0.425992 -0.754191 0.321044 0.429801 -0.785045 0.414777 0.378852 0.00000 -19.13106 -19.13024 -19.12584 -19.12334 -19.12137 -19.11406 -19.11241 -1.02902 -1.01932 -1.01541 -1.00963 -1.00678 -0.99675 -0.99112 -0.54840 -0.53921 -0.53169 -0.53027 -0.52848 -0.52104 -0.51966 -0.43041 -0.42188 -0.40875 -0.39891 -0.39842 -0.39135 -0.37607 -0.33045 -0.32880 -0.32373 -0.32275 -0.32060 -0.31717 -0.31356 0.00726 0.04510 0.04965 0.06219 0.07934 0.09682 0.10753 0.11326 0.11425 0.13545 0.14579 0.14878 0.15227 0.15668 0.16428 0.16695 0.17877 0.18779 0.19218 0.20175 0.21268 0.22323 0.23045 0.23541 0.24336 0.24628 0.25317 0.26406 0.27032 0.27264 0.27522 0.27975 0.28434 0.28729 0.33118 0.35309 0.37953 0.38451 0.41361 0.45585 0.46557 0.49375 0.50484 0.51289 0.52865 0.54131 0.55595 0.55972 0.57266 0.58212 0.59933 0.60392 0.62413 0.64567 0.66274 0.67769 0.92063 0.94087 0.96206 0.96974 0.97772 0.98904 1.01712 1.02302 1.02978 1.03689 1.04193 1.05906 1.06605 1.06905 1.07908 1.08691 1.09489 1.09758 1.11431 1.12275 1.14932 1.21673 1.22513 1.25280 1.26264 1.26372 1.27536 1.29517 1.31565 1.33646 1.34778 1.35194 1.36678 1.39503 1.41309 1.42608 1.43594 1.44204 1.46068 1.47387 1.50422 1.54275 1.57709 1.59801 1.61014 1.62135 1.64983 1.66348 1.68227 1.70309 1.71805 1.72230 1.76599 1.79929 1.80476 1.83958 2.01733 2.03427 2.03680 2.04222 2.05332 2.24902 2.25624 2.28160 2.30731 2.31646 2.34503 2.36614 2.40673 2.44755 2.56127 2.56402 2.58918 2.60504 2.61180 2.68343 2.70055 2.70212 2.71900 2.74629 2.75805 2.76951 2.80082 2.82281 3.06632 3.07180 3.08020 3.08680 3.09805 3.10313 3.12332 3.13080 3.14022 3.15636 3.16588 3.18595 3.19134 3.20932 3.28595 3.29807 3.31108 3.32164 3.32637 3.35661 3.36619 3.68876 3.70006 3.70492 3.71615 3.72091 3.74958 3.76191 3.89832 3.90264 3.91656 3.92445 3.93228 3.93546 3.94708 4.99845 5.00270 5.01456 5.02988 5.04030 5.06038 5.07433 5.33294 5.38177 5.39118 5.41818 5.44563 5.47359 5.49069 5.64145 5.65354 5.66185 5.67409 5.69238 5.72696 5.73644 49.87194 49.87795 49.89593 49.90687 49.92732 49.93307 49.96742 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 -0.730772 0.395641 0.313527 0.339608 -0.758424 0.406640 -0.732251 0.322067 0.368942 0.406697 -0.723102 0.375289 -0.738768 0.346620 0.412868 -0.736992 0.319460 0.407808 -0.780113 0.406382 0.378870 -0.00000 -2.63037758e+00 1.54221467e-01 7.38011332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6858 0.3920 1.8758 6.9550 -46.5536 -41.0236 -51.5656 4.5873 -1.4419 10.4820 -0.1727 5.3573 -5.1846 4.5873 -1.4419 10.4820 -51.1388 -12.4368 16.9671 -30.5212 5.9401 35.6963 -17.5510 13.4003 -27.4823 2.2352 -832.9130 -475.2978 -430.2685 122.3110 -23.2304 -25.2823 29.5084 -2.0988 57.6998 -217.3773 -212.6151 -136.5947 37.7059 -0.0165 -12.9707 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3611509 4.901E-9 1.088E-5 -3.0891805,0.0140403,3.0751402,1.2270721,-6.953469,5.4338282 C01 [X(H14O7)] -1.4688359 -2.2263223 0.6110167 0.000008002 0.000009184 0.000004920 -0.000006405 0.000009344 -0.000016820 -0.000016341 -0.000006893 0.000008464 0.000005245 -0.000004541 -0.000008235 0.000006898 0.000005121 0.000019067 -0.000027024 -0.000016648 -0.000004519 0.000004106 0.000007100 -0.000003409 0.000016470 0.000003983 -0.000000192 0.000023510 -0.000021388 -0.000018464 0.000000532 -0.000013173 0.000004227 0.000003119 0.000003489 0.000002160 0.000000561 -0.000004064 0.000002717 -0.000015526 0.000011476 0.000004408 -0.000004487 0.000006789 0.000012374 0.000015920 -0.000013727 -0.000000947 -0.000014402 -0.000000578 0.000000577 -0.000000339 0.000018778 -0.000005874 0.000021321 0.000007619 0.000006417 -0.000017138 -0.000004781 -0.000015726 0.000005255 0.000004582 0.000004159 -0.000009277 -0.000001671 0.000004695 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:.6207,2.3364,-1.6634;1.1371,1.938,-.9245;1.0364,2.0037,-2.4683;-1.1184,1.5033,2.2928;-1.6325,.8661,-.885;-.89,1.3809,-1.2662;-1.1229,-1.8762,1.8924;-2.0351,-2.0631,2.1464;-1.3744,-.0703,-.9993;-1.0311,-.9005,1.965;-.7229,.8478,1.7051;-1.1558,.9647,.8252;-.7432,-1.8071,-.8227;-1.121,-2.5567,-1.2991;-.9416,-1.9567,.1317;1.9883,-1.364,-.7802;2.3875,-2.0437,-.2233;1.0359,-1.6001,-.8283;1.8311,1.1054,.5007;1.9315,.2148,.0994;1.0144,1.0423,1.0338; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF67 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:.6207,2.3364,-1.6634;1.1371,1.938,-.9245;1.0364,2.0037,-2.4683;-1.1184,1.5033,2.2928;-1.6325,.8661,-.885;-.89,1.3809,-1.2662;-1.1229,-1.8762,1.8924;-2.0351,-2.0631,2.1464;-1.3744,-.0703,-.9993;-1.0311,-.9005,1.965;-.7229,.8478,1.7051;-1.1558,.9647,.8252;-.7432,-1.8071,-.8227;-1.121,-2.5567,-1.2991;-.9416,-1.9567,.1317;1.9883,-1.364,-.7802;2.3875,-2.0437,-.2233;1.0359,-1.6001,-.8283;1.8311,1.1054,.5007;1.9315,.2148,.0994;1.0144,1.0423,1.0338; Optimization 7H2O-solo/ CONF67 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/CONF67/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 2 4 5 5 5 7 7 7 9 10 11 11 13 13 13 16 16 16 19 19 2 3 6 19 11 6 9 12 8 10 15 13 11 12 21 14 15 18 17 18 20 20 21 0.9856 0.9651 1.8311 1.7905 0.9651 0.9807 0.978 1.7781 0.9652 0.9826 1.7719 1.8564 1.7943 0.9875 1.8726 0.9652 0.9862 1.791 0.9651 0.9825 1.8082 0.982 0.9773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 5 4 4 4 10 10 12 9 9 9 14 14 15 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 9 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 6 6 9 12 12 10 15 15 13 10 12 21 12 21 21 14 15 18 15 18 18 18 20 20 20 21 21 105.0836 93.368 110.8734 104.9167 98.1515 95.4403 105.1334 110.4465 96.2547 167.0032 120.208 106.4129 121.8689 99.7342 108.2099 94.3013 123.1276 99.5275 103.2577 106.3217 118.4981 102.7344 105.073 110.3167 101.7214 97.8205 98.0695 104.4709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 7 5 7 13 16 11 1 1 7 5 7 13 16 11 2 6 10 12 15 18 20 21 2 6 10 12 15 18 20 21 19 5 11 11 13 16 19 19 19 5 11 11 13 16 19 19 5 16 13 2 12 1 1 6 5 16 13 2 12 1 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.1079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8241 166.9062 173.2363 168.8886 173.5071 173.8552 168.4439 181.2022 170.101 182.8767 193.4288 173.6233 175.5457 178.3322 183.9358 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 D47 2 2 3 3 3 3 6 6 6 12 6 6 6 9 9 9 8 8 8 15 15 15 8 8 8 10 10 10 5 5 5 4 4 10 10 12 12 9 9 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 5 5 5 5 19 19 19 19 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 16 16 19 19 19 19 9 12 9 12 20 21 20 21 13 13 4 10 21 4 10 21 4 12 21 4 12 21 9 14 18 9 14 18 14 15 18 2 20 2 20 2 20 17 20 17 20 17 20 2 21 2 21 -63.049 32.9296 43.449 139.4277 -38.5255 -143.8738 72.6833 -32.665 95.2428 -4.7062 98.9189 -134.0421 -25.9168 -155.9345 -28.8955 79.2297 37.3339 -77.8424 -174.1124 148.3591 33.1828 -63.0871 81.0062 -48.3716 -174.9548 -26.4337 -155.8115 77.6052 151.4556 34.725 -70.8904 -89.4709 172.2313 121.1419 22.8441 20.8113 -77.4865 148.4509 34.5979 -71.5397 174.6072 46.163 -67.6901 177.5112 -83.1722 -71.2578 28.0589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00021 0.00082 0.00113 0.00117 0.00197 0.00222 0.00246 0.00316 0.00359 0.00469 0.00510 0.00548 0.00641 0.00712 0.00785 0.00885 0.00914 0.00930 0.00976 0.01097 0.01155 0.01187 0.01213 0.01324 0.01346 0.01441 0.01491 0.01561 0.01589 0.01633 0.01669 0.01708 0.01845 0.02011 0.02114 0.03744 0.04220 0.04938 0.05203 0.05568 0.06169 0.06430 0.38582 0.42041 0.43144 0.43653 0.43716 0.44229 0.44865 0.46719 0.47055 0.52619 0.52689 0.52710 0.52718 0.52721 Angle between quadratic step and forces= 77.59 degrees. 1 2 3 0.00098629 0.00000185 0.00000000 0.00000164 0.00000098 0.00000098 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 A44 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 D47 1.86245 1.82369 3.46030 3.38359 1.82381 1.85321 1.84811 3.36013 1.82391 1.85688 3.34832 3.50809 3.39065 1.86618 3.53872 1.82391 1.86373 3.38457 1.82369 1.85657 3.41706 1.85570 1.84684 1.83405 1.62958 1.93511 1.83114 1.71307 1.66575 1.83492 1.92765 1.67996 2.91476 2.09803 1.85726 2.12701 1.74069 1.88862 1.64587 2.14898 1.73708 1.80219 1.85566 2.06818 1.79305 1.83387 1.92539 1.77537 1.70729 1.71164 1.82336 2.98640 3.06871 2.91306 3.02354 2.94766 3.02827 3.03435 2.93990 3.16258 2.96882 3.19180 3.37597 3.03030 3.06385 3.11248 3.21029 -1.10041 0.57473 0.75833 2.43347 -0.67240 -2.51107 1.26856 -0.57011 1.66230 -0.08214 1.72646 -2.33948 -0.45233 -2.72157 -0.50432 1.38282 0.65160 -1.35861 -3.03883 2.58936 0.57915 -1.10108 1.41382 -0.84424 -3.05354 -0.46136 -2.71942 1.35447 2.64340 0.60607 -1.23727 -1.56156 3.00600 2.11432 0.39870 0.36323 -1.35239 2.59096 0.60385 -1.24860 3.04747 0.80570 -1.18141 3.09816 -1.45163 -1.24368 0.48972 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00147 -0.00022 -0.00002 -0.00010 0.00014 -0.00084 -0.00002 -0.00004 -0.00047 -0.00254 -0.00001 0.00005 -0.00114 -0.00002 0.00001 0.00046 -0.00002 -0.00009 -0.00047 -0.00000 0.00004 -0.00016 -0.00099 -0.00275 0.00009 0.00078 0.00030 -0.00006 -0.00022 0.00021 -0.00003 0.00105 0.00001 -0.00064 0.00010 -0.00009 -0.00077 -0.00127 0.00134 -0.00151 0.00002 0.00196 -0.00039 0.00000 -0.00095 0.00023 0.00019 0.00075 0.00001 0.00006 -0.00078 -0.00030 0.00011 -0.00029 -0.00028 -0.00005 0.00012 -0.00035 -0.00006 0.00018 -0.00027 0.00020 -0.00018 -0.00018 -0.00009 -0.00048 -0.00003 -0.00158 -0.00113 0.00336 0.00321 0.00009 -0.00006 0.01074 0.00982 -0.00208 -0.00073 -0.00088 -0.00190 -0.00056 -0.00071 -0.00046 -0.00098 -0.00015 -0.00068 -0.00120 -0.00037 0.00171 0.00254 0.00030 0.00176 0.00259 0.00036 -0.01046 -0.01092 -0.01054 0.00153 0.00117 0.00066 0.00030 0.00081 0.00045 -0.00026 0.00074 -0.00202 -0.00102 -0.00116 -0.00016 -0.00085 -0.00004 -0.00108 -0.00026 -0.00001 -0.00001 0.00147 -0.00022 -0.00002 -0.00010 0.00014 -0.00084 -0.00002 -0.00004 -0.00047 -0.00254 -0.00000 0.00005 -0.00114 -0.00002 0.00001 0.00046 -0.00002 -0.00009 -0.00047 -0.00000 0.00004 -0.00016 -0.00099 -0.00275 0.00009 0.00078 0.00030 -0.00006 -0.00022 0.00021 -0.00004 0.00106 0.00001 -0.00064 0.00010 -0.00009 -0.00077 -0.00127 0.00134 -0.00151 0.00002 0.00196 -0.00039 0.00000 -0.00095 0.00023 0.00019 0.00075 0.00001 0.00006 -0.00078 -0.00030 0.00011 -0.00029 -0.00028 -0.00006 0.00012 -0.00036 -0.00006 0.00018 -0.00027 0.00020 -0.00018 -0.00018 -0.00009 -0.00048 -0.00003 -0.00158 -0.00113 0.00336 0.00321 0.00009 -0.00006 0.01073 0.00982 -0.00208 -0.00073 -0.00088 -0.00190 -0.00056 -0.00071 -0.00046 -0.00098 -0.00015 -0.00068 -0.00120 -0.00037 0.00171 0.00254 0.00030 0.00176 0.00259 0.00036 -0.01046 -0.01092 -0.01054 0.00153 0.00117 0.00066 0.00030 0.00081 0.00045 -0.00026 0.00074 -0.00202 -0.00102 -0.00116 -0.00016 -0.00085 -0.00004 -0.00108 -0.00026 1.86244 1.82368 3.46177 3.38337 1.82379 1.85311 1.84825 3.35929 1.82389 1.85685 3.34785 3.50555 3.39065 1.86624 3.53758 1.82389 1.86375 3.38503 1.82367 1.85649 3.41659 1.85570 1.84688 1.83389 1.62859 1.93236 1.83123 1.71385 1.66605 1.83486 1.92743 1.68017 2.91472 2.09908 1.85727 2.12638 1.74079 1.88853 1.64510 2.14771 1.73842 1.80067 1.85568 2.07014 1.79266 1.83387 1.92444 1.77560 1.70748 1.71239 1.82337 2.98646 3.06793 2.91277 3.02366 2.94737 3.02799 3.03429 2.94002 3.16222 2.96877 3.19198 3.37570 3.03049 3.06367 3.11230 3.21019 -1.10089 0.57470 0.75675 2.43235 -0.66903 -2.50786 1.26865 -0.57018 1.67303 -0.07232 1.72438 -2.34021 -0.45322 -2.72347 -0.50488 1.38211 0.65114 -1.35959 -3.03898 2.58868 0.57795 -1.10145 1.41553 -0.84171 -3.05324 -0.45960 -2.71683 1.35482 2.63294 0.59514 -1.24781 -1.56003 3.00718 2.11499 0.39901 0.36403 -1.35195 2.59069 0.60458 -1.25062 3.04645 0.80453 -1.18157 3.09730 -1.45167 -1.24476 0.48946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.004731 0.000987 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.721915e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.6643352255 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) -0.0181772908 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.985564 0.000000 0.965055 1.548446 0.000000 4.401152 3.953180 5.249890 0.000000 2.800861 2.970099 3.305111 3.281546 0.000000 1.831112 2.129872 2.354479 3.568442 0.980676 0.000000 5.781842 5.252686 6.223429 3.403076 3.936184 4.543102 0.000000 6.397114 5.958357 6.875112 3.685175 4.234512 4.981774 0.965171 0.000000 3.195926 3.216666 3.503024 3.657810 0.977976 1.553036 3.418559 3.781921 0.000000 5.135314 4.594334 5.688818 2.427623 3.406569 3.957965 0.982620 1.546702 3.097430 0.000000 3.920164 3.400432 4.674163 0.965120 2.745187 3.023353 2.759577 3.223346 2.929354 1.794255 0.000000 3.351205 3.044058 4.090464 1.563747 1.778106 2.148926 3.034908 3.418505 2.108988 2.189467 0.987542 0.000000 4.442499 4.191895 4.516270 4.561351 2.817921 3.222067 2.742430 3.248084 1.856401 2.945512 3.665913 3.250984 0.000000 5.206632 5.044023 5.178649 5.420765 3.485435 3.944500 3.263231 3.598624 2.517179 3.661262 4.557864 4.112651 0.965173 0.000000 4.908575 4.539349 5.133892 4.083255 3.078785 3.618898 1.771854 2.294741 2.241651 2.117635 3.223158 3.010219 0.986244 1.561814 0.000000 4.042754 3.413076 3.885540 5.226548 4.253788 4.006949 4.133351 5.024055 3.609704 4.107066 4.291830 4.229171 2.767515 3.370435 3.125284 0.000000 4.937656 4.231898 4.821450 5.585971 5.006452 4.853569 4.102055 5.017441 4.318379 4.216913 4.664120 4.764927 3.196279 3.705437 3.349116 0.965054 0.000000 4.045470 3.540877 3.959373 4.900319 3.633901 3.575886 3.484051 4.300424 2.859900 3.544612 3.937463 3.757074 1.791035 2.406025 2.226932 0.982457 1.545856 0.000000 2.768303 1.790519 3.202055 3.474116 3.738124 3.256063 4.421806 5.262563 3.729274 3.789479 2.835426 3.007723 4.106199 5.036374 4.147345 2.786336 3.278797 3.117425 0.000000 3.053951 2.156101 3.254842 3.971604 3.754372 3.344470 4.112988 5.011297 3.495395 3.674512 3.166247 3.258953 3.477425 4.353751 3.601615 1.808228 2.326544 2.226368 0.981995 0.000000 3.017373 2.156934 3.631706 2.519235 3.273971 3.005243 3.717879 4.492275 3.328366 2.970854 1.872610 2.181583 3.828184 4.791166 3.692414 3.166977 3.604025 3.232683 0.977306 1.548897 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.8579,-.4324,.5777;2.426,-.103,-.2447;3.1694,.3598,1.0324;-.4244,-2.5756,-1.4231;.3828,-1.3514,1.5126;1.2811,-1.0212,1.2988;-2.8139,-.3195,-.5391;-3.4751,-.9239,-.1798;-.1647,-.5469,1.6095;-2.0641,-.8927,-.8126;-.4717,-1.6763,-1.0759;-.1509,-1.7202,-.1429;-1.2994,.906,1.391;-1.8085,1.2913,2.1148;-1.9557,.5088,.7712;.2082,2.4906,-.3048;-.4025,2.9826,-.8672;-.3638,2.0013,.3266;1.4124,.3649,-1.6445;.9682,1.1391,-1.2351;.754,-.3548,-1.5838; 1.3248187 0.9626091 0.8583652 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.45D-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 -535.361150881817 -535.361150882 1 5.335123638700e+02 -2.045185651239e+03 5.866573743619e+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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 2.95D+01 1.30D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.09D+00 1.68D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.07D-02 1.52D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.58D-05 7.58D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.03D-08 2.42D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.26D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.08D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.133 0.294 74.829 0.398 1.557 75.765 71.377 0.279 70.222 0.169 1.720 70.050 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1903.500S Mon Apr 24 18:15:07 2023 -19.13106 -19.13024 -19.12584 -19.12334 -19.12137 -19.11406 -19.11241 -1.02902 -1.01932 -1.01541 -1.00963 -1.00678 -0.99675 -0.99112 -0.54840 -0.53921 -0.53169 -0.53027 -0.52848 -0.52104 -0.51966 -0.43041 -0.42188 -0.40875 -0.39891 -0.39842 -0.39135 -0.37607 -0.33045 -0.32880 -0.32373 -0.32275 -0.32060 -0.31717 -0.31356 0.00726 0.04510 0.04965 0.06219 0.07934 0.09682 0.10753 0.11326 0.11425 0.13545 0.14579 0.14878 0.15227 0.15668 0.16428 0.16695 0.17877 0.18779 0.19218 0.20175 0.21268 0.22323 0.23045 0.23541 0.24336 0.24628 0.25317 0.26406 0.27032 0.27264 0.27522 0.27975 0.28434 0.28729 0.33118 0.35309 0.37953 0.38451 0.41361 0.45585 0.46557 0.49375 0.50484 0.51289 0.52865 0.54131 0.55595 0.55972 0.57266 0.58212 0.59933 0.60392 0.62413 0.64567 0.66274 0.67769 0.92063 0.94087 0.96206 0.96974 0.97772 0.98904 1.01712 1.02302 1.02978 1.03689 1.04193 1.05906 1.06605 1.06905 1.07908 1.08691 1.09489 1.09758 1.11431 1.12275 1.14932 1.21673 1.22513 1.25280 1.26264 1.26372 1.27536 1.29517 1.31565 1.33646 1.34778 1.35194 1.36678 1.39503 1.41309 1.42608 1.43594 1.44204 1.46068 1.47387 1.50422 1.54275 1.57709 1.59801 1.61014 1.62135 1.64983 1.66348 1.68227 1.70309 1.71805 1.72230 1.76599 1.79929 1.80476 1.83958 2.01733 2.03427 2.03680 2.04222 2.05332 2.24902 2.25624 2.28160 2.30731 2.31646 2.34503 2.36614 2.40673 2.44755 2.56127 2.56402 2.58918 2.60504 2.61180 2.68343 2.70055 2.70212 2.71900 2.74629 2.75805 2.76951 2.80082 2.82281 3.06632 3.07180 3.08020 3.08680 3.09805 3.10313 3.12332 3.13080 3.14022 3.15636 3.16588 3.18595 3.19134 3.20932 3.28595 3.29807 3.31108 3.32164 3.32637 3.35661 3.36619 3.68876 3.70006 3.70492 3.71615 3.72091 3.74958 3.76191 3.89832 3.90264 3.91656 3.92445 3.93228 3.93546 3.94708 4.99845 5.00270 5.01456 5.02988 5.04030 5.06038 5.07433 5.33294 5.38177 5.39118 5.41818 5.44563 5.47359 5.49069 5.64145 5.65354 5.66185 5.67409 5.69238 5.72696 5.73644 49.87194 49.87795 49.89593 49.90687 49.92732 49.93307 49.96742 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 -0.730772 0.395641 0.313527 0.339608 -0.758423 0.406640 -0.732251 0.322067 0.368942 0.406697 -0.723102 0.375289 -0.738768 0.346620 0.412868 -0.736992 0.319460 0.407808 -0.780113 0.406382 0.378870 -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 -0.021604 0.017159 -0.003486 -0.008204 0.020720 -0.009724 0.005139 0.00000 -2.63037769e+00 1.54221413e-01 7.38011427e-01 7.71333967e+01 2.93545123e-01 7.48287399e+01 3.98226610e-01 1.55664601e+00 7.57649611e+01 -14.6919 -3.4173 0.0006 0.0008 0.0011 7.5673 27.7188 43.9088 50.8319 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 23.2837 43.6000 50.7183 59.2076 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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:.6207,2.3364,-1.6634;1.1371,1.938,-.9245;1.0364,2.0037,-2.4683;-1.1184,1.5033,2.2928;-1.6325,.8661,-.885;-.89,1.3809,-1.2662;-1.1229,-1.8762,1.8924;-2.0351,-2.0631,2.1464;-1.3744,-.0703,-.9993;-1.0311,-.9005,1.965;-.7229,.8478,1.7051;-1.1558,.9647,.8252;-.7432,-1.8071,-.8227;-1.121,-2.5567,-1.2991;-.9416,-1.9567,.1317;1.9883,-1.364,-.7802;2.3875,-2.0437,-.2233;1.0359,-1.6001,-.8283;1.8311,1.1054,.5007;1.9315,.2148,.0994;1.0144,1.0423,1.0338; 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:.6207,2.3364,-1.6634;1.1371,1.938,-.9245;1.0364,2.0037,-2.4683;-1.1184,1.5033,2.2928;-1.6325,.8661,-.885;-.89,1.3809,-1.2662;-1.1229,-1.8762,1.8924;-2.0351,-2.0631,2.1464;-1.3744,-.0703,-.9993;-1.0311,-.9005,1.965;-.7229,.8478,1.7051;-1.1558,.9647,.8252;-.7432,-1.8071,-.8227;-1.121,-2.5567,-1.2991;-.9416,-1.9567,.1317;1.9883,-1.364,-.7802;2.3875,-2.0437,-.2233;1.0359,-1.6001,-.8283;1.8311,1.1054,.5007;1.9315,.2148,.0994;1.0144,1.0423,1.0338; 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/ CONF67 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 35 389.6643352255 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) -0.0181772908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985564 0.000000 0.965055 1.548446 0.000000 4.401152 3.953180 5.249890 0.000000 2.800861 2.970099 3.305111 3.281546 0.000000 1.831112 2.129872 2.354479 3.568442 0.980676 0.000000 5.781842 5.252686 6.223429 3.403076 3.936184 4.543102 0.000000 6.397114 5.958357 6.875112 3.685175 4.234512 4.981774 0.965171 0.000000 3.195926 3.216666 3.503024 3.657810 0.977976 1.553036 3.418559 3.781921 0.000000 5.135314 4.594334 5.688818 2.427623 3.406569 3.957965 0.982620 1.546702 3.097430 0.000000 3.920164 3.400432 4.674163 0.965120 2.745187 3.023353 2.759577 3.223346 2.929354 1.794255 0.000000 3.351205 3.044058 4.090464 1.563747 1.778106 2.148926 3.034908 3.418505 2.108988 2.189467 0.987542 0.000000 4.442499 4.191895 4.516270 4.561351 2.817921 3.222067 2.742430 3.248084 1.856401 2.945512 3.665913 3.250984 0.000000 5.206632 5.044023 5.178649 5.420765 3.485435 3.944500 3.263231 3.598624 2.517179 3.661262 4.557864 4.112651 0.965173 0.000000 4.908575 4.539349 5.133892 4.083255 3.078785 3.618898 1.771854 2.294741 2.241651 2.117635 3.223158 3.010219 0.986244 1.561814 0.000000 4.042754 3.413076 3.885540 5.226548 4.253788 4.006949 4.133351 5.024055 3.609704 4.107066 4.291830 4.229171 2.767515 3.370435 3.125284 0.000000 4.937656 4.231898 4.821450 5.585971 5.006452 4.853569 4.102055 5.017441 4.318379 4.216913 4.664120 4.764927 3.196279 3.705437 3.349116 0.965054 0.000000 4.045470 3.540877 3.959373 4.900319 3.633901 3.575886 3.484051 4.300424 2.859900 3.544612 3.937463 3.757074 1.791035 2.406025 2.226932 0.982457 1.545856 0.000000 2.768303 1.790519 3.202055 3.474116 3.738124 3.256063 4.421806 5.262563 3.729274 3.789479 2.835426 3.007723 4.106199 5.036374 4.147345 2.786336 3.278797 3.117425 0.000000 3.053951 2.156101 3.254842 3.971604 3.754372 3.344470 4.112988 5.011297 3.495395 3.674512 3.166247 3.258953 3.477425 4.353751 3.601615 1.808228 2.326544 2.226368 0.981995 0.000000 3.017373 2.156934 3.631706 2.519235 3.273971 3.005243 3.717879 4.492275 3.328366 2.970854 1.872610 2.181583 3.828184 4.791166 3.692414 3.166977 3.604025 3.232683 0.977306 1.548897 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.8579,-.4324,.5777;2.426,-.103,-.2447;3.1694,.3598,1.0324;-.4244,-2.5756,-1.4231;.3828,-1.3514,1.5126;1.2811,-1.0212,1.2988;-2.8139,-.3195,-.5391;-3.4751,-.9239,-.1798;-.1647,-.5469,1.6095;-2.0641,-.8927,-.8126;-.4717,-1.6763,-1.0759;-.1509,-1.7202,-.1429;-1.2994,.906,1.391;-1.8085,1.2913,2.1148;-1.9557,.5088,.7712;.2082,2.4906,-.3048;-.4025,2.9826,-.8672;-.3638,2.0013,.3266;1.4124,.3649,-1.6445;.9682,1.1391,-1.2351;.754,-.3548,-1.5838; 1.3248187 0.9626091 0.8583652 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.45D-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 -535.361150881811 -535.361150882 1 5.335123669423e+02 -2.045185652172e+03 5.866573722221e+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. PT52.500S Mon Apr 24 18:15:15 2023 -19.13106 -19.13024 -19.12584 -19.12334 -19.12137 -19.11406 -19.11241 -1.02902 -1.01932 -1.01541 -1.00963 -1.00678 -0.99675 -0.99112 -0.54840 -0.53921 -0.53169 -0.53027 -0.52848 -0.52104 -0.51966 -0.43041 -0.42188 -0.40875 -0.39891 -0.39842 -0.39135 -0.37607 -0.33045 -0.32880 -0.32373 -0.32275 -0.32060 -0.31717 -0.31356 0.00726 0.04510 0.04965 0.06219 0.07934 0.09682 0.10753 0.11326 0.11425 0.13545 0.14579 0.14878 0.15227 0.15668 0.16428 0.16695 0.17877 0.18779 0.19218 0.20175 0.21268 0.22323 0.23045 0.23541 0.24336 0.24628 0.25317 0.26406 0.27032 0.27264 0.27522 0.27975 0.28434 0.28729 0.33118 0.35309 0.37953 0.38451 0.41361 0.45585 0.46557 0.49375 0.50484 0.51289 0.52865 0.54131 0.55595 0.55972 0.57266 0.58212 0.59933 0.60392 0.62413 0.64567 0.66274 0.67769 0.92063 0.94087 0.96206 0.96974 0.97772 0.98904 1.01712 1.02302 1.02978 1.03689 1.04193 1.05906 1.06605 1.06905 1.07908 1.08691 1.09489 1.09758 1.11431 1.12275 1.14932 1.21673 1.22513 1.25280 1.26264 1.26372 1.27536 1.29517 1.31565 1.33646 1.34778 1.35194 1.36678 1.39503 1.41309 1.42608 1.43594 1.44204 1.46068 1.47387 1.50422 1.54275 1.57709 1.59801 1.61014 1.62135 1.64983 1.66348 1.68227 1.70309 1.71805 1.72230 1.76599 1.79929 1.80476 1.83958 2.01733 2.03427 2.03680 2.04222 2.05332 2.24902 2.25624 2.28160 2.30731 2.31646 2.34503 2.36614 2.40673 2.44755 2.56127 2.56402 2.58918 2.60504 2.61180 2.68343 2.70055 2.70212 2.71900 2.74629 2.75805 2.76951 2.80082 2.82281 3.06632 3.07180 3.08020 3.08680 3.09805 3.10313 3.12332 3.13080 3.14022 3.15636 3.16588 3.18595 3.19134 3.20932 3.28595 3.29807 3.31108 3.32164 3.32637 3.35661 3.36619 3.68876 3.70006 3.70492 3.71615 3.72091 3.74958 3.76191 3.89832 3.90264 3.91656 3.92445 3.93228 3.93546 3.94708 4.99845 5.00269 5.01456 5.02988 5.04030 5.06038 5.07433 5.33294 5.38177 5.39118 5.41818 5.44563 5.47359 5.49069 5.64145 5.65354 5.66185 5.67409 5.69238 5.72696 5.73644 49.87194 49.87795 49.89593 49.90687 49.92732 49.93307 49.96742 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 -0.730772 0.395641 0.313527 0.339608 -0.758424 0.406640 -0.732251 0.322067 0.368942 0.406697 -0.723102 0.375289 -0.738768 0.346620 0.412868 -0.736992 0.319460 0.407808 -0.780113 0.406382 0.378870 -0.00000 -6.6858 0.3920 1.8758 6.9550 -46.5536 -41.0236 -51.5656 4.5873 -1.4419 10.4820 -0.1727 5.3573 -5.1846 4.5873 -1.4419 10.4820 -51.1388 -12.4368 16.9671 -30.5212 5.9401 35.6963 -17.5510 13.4003 -27.4823 2.2352 -832.9130 -475.2978 -430.2685 122.3110 -23.2304 -25.2823 29.5084 -2.0988 57.6998 -217.3773 -212.6151 -136.5947 37.7059 -0.0165 -12.9707 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611509 RMSD=1.502e-09 Dipole=-1.4688359,-2.2263223,0.6110166 Quadrupole=-3.0891812,0.0140406,3.0751406,1.2270723,-6.9534694,5.4338281 PG=C01 [X(H14O7)] 0 0.6207223373 2.3364267641 -1.6633759339 0 1.1371334716 1.9380334672 -0.9244989401 0 1.0363667181 2.0036814607 -2.4682678624 0 -1.1184444582 1.5032723618 2.2927952888 0 -1.6324905788 0.8660673774 -0.8849827636 0 -0.8899795246 1.3809058839 -1.2662229316 0 -1.1228561122 -1.8761666691 1.8924200081 0 -2.0350657735 -2.0630817006 2.1463719813 0 -1.3744330102 -0.070294392 -0.99930635 0 -1.0311465086 -0.9005297165 1.964969919 0 -0.7229121989 0.8478398092 1.7050722391 0 -1.1557959653 0.9647134459 0.8251903663 0 -0.7431597732 -1.8071126233 -0.8227198775 0 -1.1210484773 -2.5566833977 -1.299063624 0 -0.9416253461 -1.9566936121 0.1316988588 0 1.988327767 -1.3640462898 -0.7801925937 0 2.3874862873 -2.0436635364 -0.2233059066 0 1.0358616298 -1.6000870225 -0.8283019693 0 1.8310589734 1.1054192989 0.5006956118 0 1.9315358868 0.2148328459 0.0993554214 0 1.0144014924 1.0423175021 1.033814824 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:.6207,2.3364,-1.6634;1.1371,1.938,-.9245;1.0364,2.0037,-2.4683;-1.1184,1.5033,2.2928;-1.6325,.8661,-.885;-.89,1.3809,-1.2662;-1.1229,-1.8762,1.8924;-2.0351,-2.0631,2.1464;-1.3744,-.0703,-.9993;-1.0311,-.9005,1.965;-.7229,.8478,1.7051;-1.1558,.9647,.8252;-.7432,-1.8071,-.8227;-1.121,-2.5567,-1.2991;-.9416,-1.9567,.1317;1.9883,-1.364,-.7802;2.3875,-2.0437,-.2233;1.0359,-1.6001,-.8283;1.8311,1.1054,.5007;1.9315,.2148,.0994;1.0144,1.0423,1.0338; 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/ CONF67 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 35 389.6643352255 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) -0.0181772908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985564 0.000000 0.965055 1.548446 0.000000 4.401152 3.953180 5.249890 0.000000 2.800861 2.970099 3.305111 3.281546 0.000000 1.831112 2.129872 2.354479 3.568442 0.980676 0.000000 5.781842 5.252686 6.223429 3.403076 3.936184 4.543102 0.000000 6.397114 5.958357 6.875112 3.685175 4.234512 4.981774 0.965171 0.000000 3.195926 3.216666 3.503024 3.657810 0.977976 1.553036 3.418559 3.781921 0.000000 5.135314 4.594334 5.688818 2.427623 3.406569 3.957965 0.982620 1.546702 3.097430 0.000000 3.920164 3.400432 4.674163 0.965120 2.745187 3.023353 2.759577 3.223346 2.929354 1.794255 0.000000 3.351205 3.044058 4.090464 1.563747 1.778106 2.148926 3.034908 3.418505 2.108988 2.189467 0.987542 0.000000 4.442499 4.191895 4.516270 4.561351 2.817921 3.222067 2.742430 3.248084 1.856401 2.945512 3.665913 3.250984 0.000000 5.206632 5.044023 5.178649 5.420765 3.485435 3.944500 3.263231 3.598624 2.517179 3.661262 4.557864 4.112651 0.965173 0.000000 4.908575 4.539349 5.133892 4.083255 3.078785 3.618898 1.771854 2.294741 2.241651 2.117635 3.223158 3.010219 0.986244 1.561814 0.000000 4.042754 3.413076 3.885540 5.226548 4.253788 4.006949 4.133351 5.024055 3.609704 4.107066 4.291830 4.229171 2.767515 3.370435 3.125284 0.000000 4.937656 4.231898 4.821450 5.585971 5.006452 4.853569 4.102055 5.017441 4.318379 4.216913 4.664120 4.764927 3.196279 3.705437 3.349116 0.965054 0.000000 4.045470 3.540877 3.959373 4.900319 3.633901 3.575886 3.484051 4.300424 2.859900 3.544612 3.937463 3.757074 1.791035 2.406025 2.226932 0.982457 1.545856 0.000000 2.768303 1.790519 3.202055 3.474116 3.738124 3.256063 4.421806 5.262563 3.729274 3.789479 2.835426 3.007723 4.106199 5.036374 4.147345 2.786336 3.278797 3.117425 0.000000 3.053951 2.156101 3.254842 3.971604 3.754372 3.344470 4.112988 5.011297 3.495395 3.674512 3.166247 3.258953 3.477425 4.353751 3.601615 1.808228 2.326544 2.226368 0.981995 0.000000 3.017373 2.156934 3.631706 2.519235 3.273971 3.005243 3.717879 4.492275 3.328366 2.970854 1.872610 2.181583 3.828184 4.791166 3.692414 3.166977 3.604025 3.232683 0.977306 1.548897 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.8579,-.4324,.5777;2.426,-.103,-.2447;3.1694,.3598,1.0324;-.4244,-2.5756,-1.4231;.3828,-1.3514,1.5126;1.2811,-1.0212,1.2988;-2.8139,-.3195,-.5391;-3.4751,-.9239,-.1798;-.1647,-.5469,1.6095;-2.0641,-.8927,-.8126;-.4717,-1.6763,-1.0759;-.1509,-1.7202,-.1429;-1.2994,.906,1.391;-1.8085,1.2913,2.1148;-1.9557,.5088,.7712;.2082,2.4906,-.3048;-.4025,2.9826,-.8672;-.3638,2.0013,.3266;1.4124,.3649,-1.6445;.9682,1.1391,-1.2351;.754,-.3548,-1.5838; 1.3248187 0.9626091 0.8583652 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.45D-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 -535.361150881811 -535.361150882 1 5.335123669423e+02 -2.045185652172e+03 5.866573722221e+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 7.8491 157.96 0.0350 0.000 35 36 0.68663 35 37 0.10566 -535.072701852 2 Singlet-A 7.9321 156.31 0.0617 0.000 32 36 -0.12020 34 36 0.67837 3 Singlet-A 7.9846 155.28 0.0299 0.000 32 36 0.19658 33 36 0.63304 34 36 0.10630 4 Singlet-A 8.0546 153.93 0.1242 0.000 31 36 0.63248 31 37 -0.13554 32 36 -0.16608 33 36 0.14927 5 Singlet-A 8.0686 153.66 0.0568 0.000 31 36 0.21294 32 36 0.60487 32 37 0.12168 33 36 -0.16975 6 Singlet-A 8.1738 151.69 0.0892 0.000 30 36 0.66574 7 Singlet-A 8.2226 150.78 0.0952 0.000 29 36 0.66927 30 38 -0.10175 8 Singlet-A 8.8890 139.48 0.0293 0.000 32 36 0.12455 32 37 -0.18549 33 37 0.20116 34 37 -0.18656 35 36 -0.12184 35 37 0.55147 9 Singlet-A 9.0283 137.33 0.0316 0.000 32 37 0.12912 33 37 -0.13819 34 37 0.56271 35 37 0.32602 10 Singlet-A 9.0764 136.60 0.0005 0.000 30 38 -0.10182 31 38 -0.10689 32 37 0.11033 33 37 -0.10383 34 37 -0.17846 35 38 0.61416 11 Singlet-A 9.0923 136.36 0.0118 0.000 32 37 -0.25474 33 37 0.45151 34 37 0.28868 34 38 -0.13491 35 37 -0.19788 35 38 0.20536 12 Singlet-A 9.1289 135.81 0.0172 0.000 31 36 0.15614 31 37 0.53928 31 38 0.14998 31 40 -0.16876 32 37 -0.17259 33 37 -0.10371 35 38 0.15627 13 Singlet-A 9.1400 135.65 0.0244 0.000 32 36 -0.13695 32 38 0.34985 32 39 -0.20276 33 38 0.44786 33 39 -0.22021 14 Singlet-A 9.1840 135.00 0.0271 0.000 33 37 0.12236 34 38 0.64758 15 Singlet-A 9.2291 134.34 0.0081 0.000 31 37 0.23159 32 37 0.50931 33 37 0.38481 16 Singlet-A 9.2400 134.18 0.0149 0.000 29 37 -0.11064 29 38 0.20796 30 36 0.14109 30 37 0.18536 30 38 0.21129 31 38 0.48028 31 39 0.10225 32 37 0.10268 33 38 -0.12693 35 38 0.12578 35 39 -0.10264 17 Singlet-A 9.2963 133.37 0.0407 0.000 29 36 0.13940 29 37 0.34000 30 37 -0.16988 30 38 0.47204 30 39 0.14435 31 40 0.11414 18 Singlet-A 9.3818 132.15 0.0267 0.000 28 36 -0.21358 29 37 0.33482 30 37 -0.18324 30 38 -0.17326 31 38 0.32438 32 38 -0.24251 35 39 0.22626 19 Singlet-A 9.3939 131.98 0.0134 0.000 30 37 -0.22543 30 38 -0.13793 31 38 0.15890 32 38 0.40940 33 38 -0.40747 34 38 0.13120 35 38 -0.11041 20 Singlet-A 9.4272 131.52 0.0022 0.000 28 36 -0.16527 29 38 0.16263 30 37 0.27235 30 38 0.11310 31 38 -0.15304 32 38 0.11773 35 39 0.52090 PT1687.500S Mon Apr 24 18:18:46 2023 -19.13106 -19.13024 -19.12584 -19.12334 -19.12137 -19.11406 -19.11241 -1.02902 -1.01932 -1.01541 -1.00963 -1.00678 -0.99675 -0.99112 -0.54840 -0.53921 -0.53169 -0.53027 -0.52848 -0.52104 -0.51966 -0.43041 -0.42188 -0.40875 -0.39891 -0.39842 -0.39135 -0.37607 -0.33045 -0.32880 -0.32373 -0.32275 -0.32060 -0.31717 -0.31356 0.00726 0.04510 0.04965 0.06219 0.07934 0.09682 0.10753 0.11326 0.11425 0.13545 0.14579 0.14878 0.15227 0.15668 0.16428 0.16695 0.17877 0.18779 0.19218 0.20175 0.21268 0.22323 0.23045 0.23541 0.24336 0.24628 0.25317 0.26406 0.27032 0.27264 0.27522 0.27975 0.28434 0.28729 0.33118 0.35309 0.37953 0.38451 0.41361 0.45585 0.46557 0.49375 0.50484 0.51289 0.52865 0.54131 0.55595 0.55972 0.57266 0.58212 0.59933 0.60392 0.62413 0.64567 0.66274 0.67769 0.92063 0.94087 0.96206 0.96974 0.97772 0.98904 1.01712 1.02302 1.02978 1.03689 1.04193 1.05906 1.06605 1.06905 1.07908 1.08691 1.09489 1.09758 1.11431 1.12275 1.14932 1.21673 1.22513 1.25280 1.26264 1.26372 1.27536 1.29517 1.31565 1.33646 1.34778 1.35194 1.36678 1.39503 1.41309 1.42608 1.43594 1.44204 1.46068 1.47387 1.50422 1.54275 1.57709 1.59801 1.61014 1.62135 1.64983 1.66348 1.68227 1.70309 1.71805 1.72230 1.76599 1.79929 1.80476 1.83958 2.01733 2.03427 2.03680 2.04222 2.05332 2.24902 2.25624 2.28160 2.30731 2.31646 2.34503 2.36614 2.40673 2.44755 2.56127 2.56402 2.58918 2.60504 2.61180 2.68343 2.70055 2.70212 2.71900 2.74629 2.75805 2.76951 2.80082 2.82281 3.06632 3.07180 3.08020 3.08680 3.09805 3.10313 3.12332 3.13080 3.14022 3.15636 3.16588 3.18595 3.19134 3.20932 3.28595 3.29807 3.31108 3.32164 3.32637 3.35661 3.36619 3.68876 3.70006 3.70492 3.71615 3.72091 3.74958 3.76191 3.89832 3.90264 3.91656 3.92445 3.93228 3.93546 3.94708 4.99845 5.00269 5.01456 5.02988 5.04030 5.06038 5.07433 5.33294 5.38177 5.39118 5.41818 5.44563 5.47359 5.49069 5.64145 5.65354 5.66185 5.67409 5.69238 5.72696 5.73644 49.87194 49.87795 49.89593 49.90687 49.92732 49.93307 49.96742 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 -0.730772 0.395641 0.313527 0.339608 -0.758424 0.406640 -0.732251 0.322067 0.368942 0.406697 -0.723102 0.375289 -0.738768 0.346620 0.412868 -0.736992 0.319460 0.407808 -0.780113 0.406382 0.378870 0.00000 -6.6858 0.3920 1.8758 6.9550 -46.5536 -41.0236 -51.5656 4.5873 -1.4419 10.4820 -0.1727 5.3573 -5.1846 4.5873 -1.4419 10.4820 -51.1388 -12.4368 16.9671 -30.5212 5.9401 35.6963 -17.5510 13.4003 -27.4823 2.2352 -832.9130 -475.2978 -430.2685 122.3110 -23.2304 -25.2823 29.5084 -2.0988 57.6998 -217.3773 -212.6151 -136.5947 37.7059 -0.0165 -12.9707 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611509 RMSD=1.502e-09 PG=C01 [X(H14O7)] 0 0.6207223373 2.3364267641 -1.6633759339 0 1.1371334716 1.9380334672 -0.9244989401 0 1.0363667181 2.0036814607 -2.4682678624 0 -1.1184444582 1.5032723618 2.2927952888 0 -1.6324905788 0.8660673774 -0.8849827636 0 -0.8899795246 1.3809058839 -1.2662229316 0 -1.1228561122 -1.8761666691 1.8924200081 0 -2.0350657735 -2.0630817006 2.1463719813 0 -1.3744330102 -0.070294392 -0.99930635 0 -1.0311465086 -0.9005297165 1.964969919 0 -0.7229121989 0.8478398092 1.7050722391 0 -1.1557959653 0.9647134459 0.8251903663 0 -0.7431597732 -1.8071126233 -0.8227198775 0 -1.1210484773 -2.5566833977 -1.299063624 0 -0.9416253461 -1.9566936121 0.1316988588 0 1.988327767 -1.3640462898 -0.7801925937 0 2.3874862873 -2.0436635364 -0.2233059066 0 1.0358616298 -1.6000870225 -0.8283019693 0 1.8310589734 1.1054192989 0.5006956118 0 1.9315358868 0.2148328459 0.0993554214 0 1.0144014924 1.0423175021 1.033814824 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:.6207,2.3364,-1.6634;1.1371,1.938,-.9245;1.0364,2.0037,-2.4683;-1.1184,1.5033,2.2928;-1.6325,.8661,-.885;-.89,1.3809,-1.2662;-1.1229,-1.8762,1.8924;-2.0351,-2.0631,2.1464;-1.3744,-.0703,-.9993;-1.0311,-.9005,1.965;-.7229,.8478,1.7051;-1.1558,.9647,.8252;-.7432,-1.8071,-.8227;-1.121,-2.5567,-1.2991;-.9416,-1.9567,.1317;1.9883,-1.364,-.7802;2.3875,-2.0437,-.2233;1.0359,-1.6001,-.8283;1.8311,1.1054,.5007;1.9315,.2148,.0994;1.0144,1.0423,1.0338; 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/ CONF67 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 35 389.6643352255 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) -0.0181772908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985564 0.000000 0.965055 1.548446 0.000000 4.401152 3.953180 5.249890 0.000000 2.800861 2.970099 3.305111 3.281546 0.000000 1.831112 2.129872 2.354479 3.568442 0.980676 0.000000 5.781842 5.252686 6.223429 3.403076 3.936184 4.543102 0.000000 6.397114 5.958357 6.875112 3.685175 4.234512 4.981774 0.965171 0.000000 3.195926 3.216666 3.503024 3.657810 0.977976 1.553036 3.418559 3.781921 0.000000 5.135314 4.594334 5.688818 2.427623 3.406569 3.957965 0.982620 1.546702 3.097430 0.000000 3.920164 3.400432 4.674163 0.965120 2.745187 3.023353 2.759577 3.223346 2.929354 1.794255 0.000000 3.351205 3.044058 4.090464 1.563747 1.778106 2.148926 3.034908 3.418505 2.108988 2.189467 0.987542 0.000000 4.442499 4.191895 4.516270 4.561351 2.817921 3.222067 2.742430 3.248084 1.856401 2.945512 3.665913 3.250984 0.000000 5.206632 5.044023 5.178649 5.420765 3.485435 3.944500 3.263231 3.598624 2.517179 3.661262 4.557864 4.112651 0.965173 0.000000 4.908575 4.539349 5.133892 4.083255 3.078785 3.618898 1.771854 2.294741 2.241651 2.117635 3.223158 3.010219 0.986244 1.561814 0.000000 4.042754 3.413076 3.885540 5.226548 4.253788 4.006949 4.133351 5.024055 3.609704 4.107066 4.291830 4.229171 2.767515 3.370435 3.125284 0.000000 4.937656 4.231898 4.821450 5.585971 5.006452 4.853569 4.102055 5.017441 4.318379 4.216913 4.664120 4.764927 3.196279 3.705437 3.349116 0.965054 0.000000 4.045470 3.540877 3.959373 4.900319 3.633901 3.575886 3.484051 4.300424 2.859900 3.544612 3.937463 3.757074 1.791035 2.406025 2.226932 0.982457 1.545856 0.000000 2.768303 1.790519 3.202055 3.474116 3.738124 3.256063 4.421806 5.262563 3.729274 3.789479 2.835426 3.007723 4.106199 5.036374 4.147345 2.786336 3.278797 3.117425 0.000000 3.053951 2.156101 3.254842 3.971604 3.754372 3.344470 4.112988 5.011297 3.495395 3.674512 3.166247 3.258953 3.477425 4.353751 3.601615 1.808228 2.326544 2.226368 0.981995 0.000000 3.017373 2.156934 3.631706 2.519235 3.273971 3.005243 3.717879 4.492275 3.328366 2.970854 1.872610 2.181583 3.828184 4.791166 3.692414 3.166977 3.604025 3.232683 0.977306 1.548897 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.8579,-.4324,.5777;2.426,-.103,-.2447;3.1694,.3598,1.0324;-.4244,-2.5756,-1.4231;.3828,-1.3514,1.5126;1.2811,-1.0212,1.2988;-2.8139,-.3195,-.5391;-3.4751,-.9239,-.1798;-.1647,-.5469,1.6095;-2.0641,-.8927,-.8126;-.4717,-1.6763,-1.0759;-.1509,-1.7202,-.1429;-1.2994,.906,1.391;-1.8085,1.2913,2.1148;-1.9557,.5088,.7712;.2082,2.4906,-.3048;-.4025,2.9826,-.8672;-.3638,2.0013,.3266;1.4124,.3649,-1.6445;.9682,1.1391,-1.2351;.754,-.3548,-1.5838; 1.3248187 0.9626091 0.8583652 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.60D-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 -535.366642244650 -535.380383211495 -0.013740966845 -535.380448554713 -0.000065343218 -535.380461259784 -0.000012705071 -535.380468076183 -0.000006816400 -535.380468124806 -0.000000048622 -535.380468135244 -0.000000010438 -535.380468135543 -0.000000000299 -535.380468136 8 5.334643241744e+02 -2.045326888784e+03 5.868273343481e+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. PT521.900S Mon Apr 24 18:19:52 2023 -19.13070 -19.12981 -19.12566 -19.12316 -19.12108 -19.11390 -19.11229 -1.02801 -1.01831 -1.01428 -1.00850 -1.00565 -0.99560 -0.98994 -0.54728 -0.53805 -0.53052 -0.52907 -0.52736 -0.51990 -0.51849 -0.43046 -0.42201 -0.40895 -0.39917 -0.39866 -0.39150 -0.37637 -0.33063 -0.32891 -0.32396 -0.32300 -0.32077 -0.31738 -0.31376 0.00623 0.04369 0.04776 0.06035 0.07752 0.09540 0.10580 0.11258 0.11353 0.13447 0.14477 0.14736 0.15053 0.15505 0.16271 0.16523 0.17617 0.18477 0.18950 0.19926 0.20889 0.21988 0.22611 0.23132 0.23983 0.24310 0.24855 0.26002 0.26653 0.27024 0.27313 0.27809 0.28090 0.28558 0.32371 0.34172 0.35649 0.36893 0.39536 0.44325 0.45386 0.47419 0.47798 0.49218 0.49723 0.50158 0.50956 0.52521 0.52919 0.53651 0.55200 0.56286 0.56957 0.57928 0.59135 0.59798 0.62091 0.64113 0.64164 0.65250 0.67205 0.67978 0.69901 0.70139 0.71018 0.73396 0.74007 0.75274 0.77187 0.77775 0.80087 0.82323 0.84129 0.84944 0.85718 0.86226 0.86794 0.88413 0.89876 0.90425 0.91004 0.92543 0.92957 0.93993 0.94289 0.95285 0.95924 0.96132 0.98100 0.99130 1.00900 1.01208 1.02765 1.03067 1.04000 1.04545 1.04805 1.05798 1.06645 1.07818 1.09203 1.09559 1.10840 1.12501 1.12726 1.15171 1.17400 1.18252 1.19190 1.20226 1.21144 1.22689 1.23621 1.25410 1.27728 1.27780 1.29982 1.31321 1.32661 1.33370 1.34683 1.36303 1.38203 1.38679 1.39959 1.41823 1.43313 1.47038 1.49985 1.51253 1.52001 1.53342 1.55186 1.55596 1.56370 1.57428 1.58845 1.59920 1.62275 1.64192 1.64373 1.68935 1.72220 1.77521 1.79461 1.79927 1.84582 1.85472 1.89761 1.93085 2.01121 2.04928 2.15879 2.18113 2.18573 2.19921 2.22438 2.23501 2.26026 2.32607 2.34902 2.70412 2.72482 2.73247 2.73396 2.73597 2.75857 2.77261 2.78830 2.81103 2.83608 2.85998 2.86781 2.95066 2.97569 3.08101 3.09933 3.12403 3.13774 3.14958 3.17171 3.19250 3.22591 3.23671 3.26922 3.27683 3.28328 3.29873 3.31168 3.32553 3.34654 3.37045 3.39570 3.39889 3.42004 3.43331 3.44385 3.45530 3.46581 3.47880 3.48374 3.50048 3.51193 3.53090 3.54023 3.55805 3.56471 3.57319 3.59809 3.63802 3.76971 3.78644 3.83272 3.85203 3.86361 3.91738 3.94665 4.02168 4.02388 4.03190 4.03866 4.06223 4.11734 4.14386 4.15221 4.16980 4.17706 4.20133 4.21508 4.25350 4.26060 4.29679 4.30483 4.34233 4.36710 4.37547 4.40674 4.42845 4.63645 4.63976 4.64986 4.65195 4.65478 4.74593 4.76311 4.84037 4.84686 4.86442 4.86995 4.88057 4.89234 4.91432 5.02023 5.02170 5.02657 5.04201 5.05452 5.14035 5.14933 5.15249 5.17051 5.18728 5.20474 5.21808 5.23692 5.24652 5.26914 5.28217 5.28977 5.29956 5.31206 5.31319 5.32021 5.35192 5.35680 5.37331 5.37827 5.38903 5.40269 5.40706 5.41895 5.42630 5.43977 5.44317 5.45539 5.56167 5.57096 5.58246 5.58891 5.59438 5.59694 5.60808 5.60846 5.62383 5.65326 5.68094 5.69370 5.70404 5.72843 5.74669 5.75192 5.78350 5.78923 5.84178 5.87591 5.88919 5.91263 5.92733 6.92674 6.93802 6.95311 6.96513 6.98573 6.98780 7.00253 7.00525 7.03007 7.03454 7.07486 7.08714 7.10943 7.16203 14.35390 14.35965 14.36651 14.37773 14.37868 14.38182 14.38648 14.39129 14.40119 14.40413 14.40771 14.40903 14.43604 14.44163 14.45106 14.45804 14.47181 14.48273 14.49477 14.50571 14.51853 14.66932 14.67263 14.67723 14.68093 14.68417 14.71279 14.72262 15.05128 15.05690 15.06475 15.06804 15.07439 15.07957 15.08432 50.00573 50.01364 50.01564 50.02841 50.03851 50.06872 50.07960 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 -0.772239 0.470555 0.286405 0.294970 -0.847201 0.441326 -0.779056 0.292009 0.409482 0.470214 -0.727838 0.442139 -0.734396 0.301426 0.462054 -0.778203 0.294234 0.469693 -0.847543 0.452399 0.399569 -0.00000 -6.4321 0.3501 1.7958 6.6873 -45.9785 -40.6400 -50.8929 4.3066 -1.4244 10.1130 -0.1413 5.1971 -5.0558 4.3066 -1.4244 10.1130 -49.5409 -12.4458 16.3184 -28.9150 5.7236 34.6219 -16.8179 12.8326 -26.6265 2.0471 -825.0406 -472.5758 -425.9252 116.2427 -21.6481 -23.9435 27.4146 -3.7279 56.2913 -215.9856 -210.2339 -134.6306 35.6875 0.3045 -13.0281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3804681 RMSD=8.840e-09 Dipole=-1.4183868,-2.1346431,0.5945561 Quadrupole=-3.0209713,0.1224074,2.8985639,1.1676342,-6.6913425,5.2470557 PG=C01[X(H14O7)] 0 0.6207223373 2.3364267641 -1.6633759339 0 1.1371334716 1.9380334672 -0.9244989401 0 1.0363667181 2.0036814607 -2.4682678624 0 -1.1184444582 1.5032723618 2.2927952888 0 -1.6324905788 0.8660673774 -0.8849827636 0 -0.8899795246 1.3809058839 -1.2662229316 0 -1.1228561122 -1.8761666691 1.8924200081 0 -2.0350657735 -2.0630817006 2.1463719813 0 -1.3744330102 -0.070294392 -0.99930635 0 -1.0311465086 -0.9005297165 1.964969919 0 -0.7229121989 0.8478398092 1.7050722391 0 -1.1557959653 0.9647134459 0.8251903663 0 -0.7431597732 -1.8071126233 -0.8227198775 0 -1.1210484773 -2.5566833977 -1.299063624 0 -0.9416253461 -1.9566936121 0.1316988588 0 1.988327767 -1.3640462898 -0.7801925937 0 2.3874862873 -2.0436635364 -0.2233059066 0 1.0358616298 -1.6000870225 -0.8283019693 0 1.8310589734 1.1054192989 0.5006956118 0 1.9315358868 0.2148328459 0.0993554214 0 1.0144014924 1.0423175021 1.033814824