Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF42 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:-.9456,2.7782,-.6057;-.0796,2.3373,-.7163;-.7695,3.5033,.0012;.6138,-2.8939,1.0173;1.3526,1.2506,-.7242;2.2325,1.6298,-.8138;-1.9416,-1.2989,-.7701;-1.9009,-.5825,-.0957;1.3048,.905,.1945;-2.4958,-.9406,-1.4699;1.3804,-2.3786,.7467;1.1697,-2.0995,-.1754;.6411,-1.3826,-1.6751;-.3069,-1.3556,-1.4163;.9534,-.4775,-1.5086;.9416,.0911,1.715;1.1308,-.8442,1.4584;1.5169,.2885,2.4603;-1.7595,.6984,1.0828;-1.5774,1.4613,.4981;-.8868,.4878,1.4574; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071452/Gau-13175.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071452/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF4 #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/ CONF42 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 7 7 7 8 9 11 11 12 13 13 16 16 16 19 19 2 3 20 5 11 6 9 8 10 14 19 16 12 17 13 14 15 17 18 21 20 21 0.9782 0.9618 1.8307 1.7978 0.9625 0.9623 0.9827 0.9848 0.9619 1.7587 1.7463 1.7625 0.9861 1.7097 1.7443 0.983 0.9718 0.9881 0.962 1.8886 0.9783 0.9727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 2 2 6 8 8 10 4 4 12 12 12 14 9 9 9 17 17 18 8 8 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 20 20 6 9 9 10 14 14 12 17 17 14 15 15 17 18 21 18 21 21 20 21 21 104.4194 92.8327 103.0053 119.3801 99.7724 105.674 104.5359 103.6889 106.2725 104.1415 104.3138 95.9698 94.4311 97.9386 103.8412 99.994 116.765 89.1301 106.3203 110.416 129.904 100.5873 100.0039 103.4175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 7 5 11 7 11 1 16 1 7 5 11 7 11 1 16 2 8 9 12 14 17 20 21 2 8 9 12 14 17 20 21 5 19 16 13 13 16 19 19 5 19 16 13 13 16 19 19 7 4 3 9 1 7 9 2 7 4 3 9 1 7 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.8777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7783 179.0198 172.2317 178.8694 172.8974 170.2479 168.1704 186.3713 177.9242 167.7319 186.3717 173.6214 186.8092 180.4559 170.9605 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 3 3 20 20 2 2 3 3 2 2 2 6 6 6 8 8 10 10 10 10 14 14 4 4 17 17 4 4 4 12 12 12 9 9 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 5 5 5 5 19 19 19 19 16 16 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 6 9 6 9 8 21 8 21 17 18 21 17 18 21 12 15 12 15 20 21 20 21 14 15 14 15 9 18 21 9 18 21 8 20 8 20 8 20 -45.1105 68.4488 -147.2423 -33.6829 -70.2303 31.2727 -174.9342 -73.4312 136.106 -109.2774 25.9983 -97.4913 17.1253 152.4011 71.8048 -26.516 -178.2333 83.4459 -45.673 -151.259 65.1099 -40.4761 30.7254 134.8768 -74.0233 30.1281 -131.1386 107.6511 -40.6012 -25.7957 -147.006 64.7416 77.1934 -24.012 -21.5219 -122.7273 -160.2247 98.5699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 392.3447455907 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= 2.80D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 24 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00234 0.00256 0.00283 0.00326 0.00394 0.00495 0.00592 0.00624 0.01060 0.01201 0.01251 0.01453 0.02351 0.02670 0.02949 0.03628 0.03743 0.03881 0.04421 0.04707 0.05071 0.05279 0.05468 0.05849 0.05921 0.06172 0.06443 0.06460 0.06787 0.07059 0.07189 0.07364 0.07725 0.08325 0.08665 0.09178 0.09703 0.09794 0.10454 0.11623 0.13021 0.41096 0.47622 0.48477 0.48906 0.49389 0.49852 0.50652 0.52829 0.54577 0.55019 0.55046 0.55102 0.55123 0.59658 0.71617 -1.59432811e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85496 1.82349 3.49384 3.39945 1.82397 1.82395 1.85801 1.86444 1.82350 3.41450 3.34776 3.38946 1.86455 3.34858 3.36700 1.85613 1.84736 1.86312 1.82316 3.48498 1.85105 1.84825 1.83458 1.59351 1.94548 2.10561 1.81090 1.85247 1.83614 1.74109 1.94780 1.83442 1.92433 1.65921 1.70068 1.71956 1.82178 1.78839 2.13969 1.50243 1.86346 1.94374 2.17893 1.75453 1.79203 1.81456 2.92709 3.06616 3.11264 2.98931 3.13334 2.97327 2.97433 3.01539 3.23983 3.08148 2.85626 3.18366 3.00188 3.31894 3.22691 3.05334 -0.68796 1.38278 -2.61364 -0.54290 -1.40285 0.41388 3.03813 -1.42832 2.36257 -1.81470 0.43445 -1.62300 0.48291 2.73206 1.30015 -0.43514 -3.05064 1.49725 -0.83413 -2.69384 1.17498 -0.68474 0.62955 2.46664 -1.30858 0.52851 -2.39770 1.62960 -0.87441 -0.54101 -2.79689 0.98228 1.39017 -0.40010 -0.36972 -2.15999 -2.68672 1.80619 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00033 0.00001 -0.00003 0.00001 0.00000 0.00004 0.00001 0.00090 -0.00046 0.00015 0.00001 -0.00052 -0.00031 -0.00003 0.00007 0.00005 -0.00000 0.00030 0.00005 -0.00000 0.00010 0.00048 -0.00053 -0.00023 0.00030 0.00007 0.00005 -0.00042 -0.00010 0.00028 -0.00006 -0.00013 0.00002 -0.00012 0.00005 0.00022 0.00038 0.00022 0.00017 0.00007 -0.00088 -0.00010 0.00079 -0.00001 -0.00049 -0.00035 -0.00022 0.00023 0.00016 -0.00014 -0.00001 -0.00003 0.00020 0.00004 -0.00052 -0.00048 0.00018 0.00001 -0.00017 -0.00037 -0.00092 -0.00069 -0.00041 -0.00017 -0.00086 -0.00004 -0.00115 -0.00033 -0.00016 0.00062 -0.00024 -0.00007 0.00071 -0.00015 -0.00002 0.00007 -0.00018 -0.00009 0.00041 0.00027 0.00017 0.00002 0.00005 0.00012 0.00003 0.00009 -0.00100 -0.00177 -0.00070 -0.00077 -0.00154 -0.00047 0.00046 0.00044 0.00015 0.00013 0.00082 0.00080 -0.00001 -0.00000 -0.00012 -0.00003 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00005 -0.00012 0.00001 -0.00003 0.00007 -0.00002 -0.00009 0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00006 0.00015 -0.00049 -0.00007 -0.00008 0.00000 0.00003 -0.00001 -0.00023 -0.00024 -0.00020 0.00015 0.00003 0.00006 0.00001 -0.00000 -0.00002 0.00019 -0.00004 -0.00006 -0.00005 0.00001 0.00005 -0.00001 -0.00027 0.00037 -0.00015 -0.00035 -0.00014 0.00001 -0.00008 -0.00012 -0.00026 -0.00004 0.00006 -0.00006 -0.00024 -0.00005 -0.00003 -0.00023 -0.00044 -0.00045 0.00004 0.00002 -0.00014 -0.00009 -0.00010 -0.00005 0.00002 -0.00001 0.00006 -0.00016 -0.00020 -0.00012 -0.00012 -0.00016 -0.00020 -0.00023 0.00028 0.00027 0.00001 -0.00000 -0.00048 -0.00047 -0.00025 -0.00023 0.00014 0.00017 0.00035 -0.00007 -0.00004 0.00014 -0.00006 -0.00003 -0.00011 -0.00008 0.00005 0.00008 -0.00000 0.00001 -0.00046 -0.00003 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00092 -0.00051 0.00003 0.00003 -0.00055 -0.00024 -0.00005 -0.00002 0.00006 -0.00000 0.00032 0.00004 0.00001 0.00005 0.00064 -0.00103 -0.00030 0.00022 0.00007 0.00009 -0.00043 -0.00033 0.00005 -0.00025 0.00003 0.00005 -0.00005 0.00006 0.00022 0.00036 0.00041 0.00013 0.00002 -0.00093 -0.00010 0.00084 -0.00002 -0.00076 0.00002 -0.00037 -0.00012 0.00002 -0.00012 -0.00009 -0.00016 -0.00007 0.00000 -0.00047 -0.00054 -0.00006 -0.00004 -0.00020 -0.00061 -0.00136 -0.00114 -0.00037 -0.00015 -0.00101 -0.00013 -0.00124 -0.00037 -0.00014 0.00061 -0.00017 -0.00024 0.00051 -0.00027 -0.00014 -0.00009 -0.00038 -0.00032 0.00070 0.00053 0.00018 0.00002 -0.00043 -0.00035 -0.00022 -0.00014 -0.00086 -0.00160 -0.00035 -0.00084 -0.00158 -0.00033 0.00040 0.00041 0.00004 0.00005 0.00087 0.00088 1.85496 1.82349 3.49338 3.39942 1.82397 1.82395 1.85799 1.86448 1.82350 3.41542 3.34725 3.38948 1.86458 3.34802 3.36677 1.85609 1.84734 1.86319 1.82316 3.48529 1.85109 1.84825 1.83463 1.59414 1.94445 2.10531 1.81111 1.85254 1.83623 1.74066 1.94747 1.83446 1.92407 1.65924 1.70073 1.71951 1.82184 1.78861 2.14005 1.50285 1.86359 1.94376 2.17800 1.75443 1.79288 1.81454 2.92633 3.06618 3.11227 2.98920 3.13335 2.97315 2.97425 3.01523 3.23977 3.08148 2.85579 3.18312 3.00182 3.31891 3.22671 3.05273 -0.68932 1.38164 -2.61401 -0.54305 -1.40386 0.41374 3.03689 -1.42869 2.36244 -1.81409 0.43428 -1.62324 0.48342 2.73179 1.30001 -0.43523 -3.05102 1.49693 -0.83343 -2.69331 1.17516 -0.68472 0.62912 2.46629 -1.30880 0.52837 -2.39856 1.62801 -0.87476 -0.54186 -2.79847 0.98195 1.39057 -0.39969 -0.36967 -2.15994 -2.68585 1.80707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.001652 0.000536 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.009273e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 7 7 7 8 9 11 11 12 13 13 16 16 16 19 19 2 3 20 5 11 6 9 8 10 14 19 16 12 17 13 14 15 17 18 21 20 21 0.9816 0.9649 1.8489 1.7989 0.9652 0.9652 0.9832 0.9866 0.965 1.8069 1.7716 1.7936 0.9867 1.772 1.7817 0.9822 0.9776 0.9859 0.9648 1.8442 0.9795 0.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 2 2 6 8 8 10 4 4 12 12 12 14 9 9 9 17 17 18 8 8 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 20 20 6 9 9 10 14 14 12 17 17 14 15 15 17 18 21 18 21 21 20 21 21 105.1139 91.3012 111.4677 120.6427 103.7567 106.1389 105.2034 99.7572 111.6005 105.1044 110.2559 95.0657 97.4419 98.5238 104.3801 102.4672 122.5953 86.0831 106.7682 111.3681 124.8434 100.527 102.6759 103.9667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 7 5 11 7 11 1 16 1 7 5 11 7 11 1 2 8 9 12 14 17 20 21 2 8 9 12 14 17 20 5 19 16 13 13 16 19 19 5 19 16 13 13 16 19 7 4 3 9 1 7 9 2 7 4 3 9 1 7 9 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.71 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.6782 178.3413 171.2751 179.527 170.3559 170.4168 172.7688 185.6288 176.5557 163.6516 182.4104 171.995 190.1614 184.8884 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 3 3 20 20 2 2 3 3 2 2 2 6 6 6 8 8 10 10 10 10 14 14 4 4 17 17 4 4 4 12 12 12 9 9 17 17 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 5 5 5 5 19 19 19 19 16 16 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 6 9 6 9 8 21 8 21 17 18 21 17 18 21 12 15 12 15 20 21 20 21 14 15 14 15 9 18 21 9 18 21 8 20 8 20 8 -39.4172 79.2276 -149.7505 -31.1057 -80.3775 23.7135 174.0722 -81.8369 135.3655 -103.9747 24.8922 -92.9911 27.6687 156.5355 74.493 -24.9318 -174.7889 85.7863 -47.7921 -154.3458 67.3213 -39.2324 36.0705 141.3281 -74.976 30.2817 -137.3783 93.3695 -50.0999 -30.9978 -160.2501 56.2805 79.6507 -22.9243 -21.1831 -123.7582 -153.9378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185987288 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:-.9456,2.7782,-.6057;-.0796,2.3373,-.7163;-.7695,3.5033,.0012;.6138,-2.8939,1.0173;1.3526,1.2506,-.7242;2.2325,1.6298,-.8138;-1.9416,-1.2989,-.7701;-1.9009,-.5824,-.0957;1.3048,.905,.1945;-2.4958,-.9406,-1.4699;1.3804,-2.3786,.7467;1.1697,-2.0995,-.1754;.6411,-1.3826,-1.6751;-.3069,-1.3556,-1.4164;.9534,-.4775,-1.5086;.9416,.0911,1.715;1.1308,-.8442,1.4584;1.5169,.2885,2.4603;-1.7595,.6984,1.0828;-1.5774,1.4613,.4981;-.8868,.4878,1.4574; 0.000000 0.978154 0.000000 0.961778 1.533081 0.000000 6.102399 5.554388 6.623437 0.000000 2.762186 1.797778 3.178672 4.555819 0.000000 3.385643 2.419809 3.631225 5.141710 0.962291 0.000000 4.200268 4.085570 5.002987 3.502660 4.165784 5.099218 0.000000 3.530825 3.496703 4.240575 3.592375 3.786825 4.742804 0.984807 0.000000 3.035432 2.190284 3.330331 3.947937 0.982664 1.550023 4.040622 3.545839 0.000000 4.120625 4.141311 4.989211 4.435225 4.490833 5.421613 0.961931 1.539702 4.541026 0.000000 5.816538 5.148874 6.306653 0.962495 3.916017 4.385042 3.808083 3.834340 3.330549 4.691026 0.000000 5.334040 4.640890 5.931472 1.537086 3.399635 3.929953 3.267224 3.425822 3.030141 4.056471 0.986130 0.000000 4.579705 3.908428 5.354541 3.087678 2.888599 3.514063 2.737912 3.097782 3.027976 3.174522 2.720940 1.744287 0.000000 4.260702 3.765469 5.082498 3.022709 3.166230 3.965314 1.758725 2.209686 3.209728 2.228567 2.927808 2.067314 0.983008 0.000000 3.875775 3.101265 4.592887 3.512050 1.939368 2.561188 3.098527 3.186552 2.221572 3.480342 2.980401 2.110705 0.971765 1.538729 0.000000 4.020945 3.463983 4.184238 3.082933 2.731857 3.229417 4.052207 3.436811 1.762510 4.798282 2.688770 2.902425 3.708726 3.668356 3.273424 0.000000 4.657680 4.039272 4.963351 2.159461 3.033281 3.535134 3.822623 3.416827 2.165025 4.662237 1.709730 2.060664 3.216863 3.254614 2.994831 0.988132 0.000000 4.654303 4.103203 4.648514 3.609173 3.330672 3.609845 4.991630 4.355747 2.357744 5.749674 3.173164 3.573520 4.545452 4.588866 4.081285 0.961988 1.560789 0.000000 2.799772 2.957088 3.164951 4.306023 3.640734 4.516650 2.730527 1.746256 3.197124 3.121650 4.409049 4.241636 4.207031 3.546076 3.931646 2.839769 3.297670 3.577699 0.000000 1.830747 2.117881 2.251475 4.902980 3.181706 4.032940 3.059397 2.152714 2.951083 3.238139 4.853375 4.547481 4.210953 3.635135 3.767082 3.115093 3.684036 3.847099 0.978273 0.000000 3.083102 2.965927 3.350664 3.725847 3.218070 4.023982 3.044117 2.141437 2.563636 3.632919 3.723135 3.686391 3.955410 3.463066 3.621529 1.888614 2.417696 2.612141 0.972722 1.531282 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:-2.9501,-.0767,.4988;-2.2138,-.6229,.8397;-3.5193,-.7015,.0398;2.9553,.2185,-1.0108;-.6585,-1.4457,1.2087;-.6708,-2.3241,1.6016;.4083,2.3974,.0061;-.2022,1.8714,-.56;-.3138,-1.5676,.2966;-.1709,2.9655,.5228;2.7649,-.5556,-.4714;2.381,-.1833,.3572;1.4424,.4828,1.6678;1.0626,1.2106,1.127;.7387,-.1871,1.683;.3692,-1.4307,-1.3224;1.2908,-1.1547,-1.0969;.4472,-2.2442,-1.8299;-1.2684,.8805,-1.5247;-1.9287,.6191,-.8519;-.7177,.0845,-1.6216; 1.3787192 0.9526973 0.8690117 -19.12897 -19.12799 -19.12367 -19.12326 -19.12098 -19.11518 -19.11328 -1.03071 -1.01968 -1.01692 -1.01158 -1.00932 -0.99616 -0.99376 -0.54751 -0.53751 -0.52970 -0.52926 -0.52773 -0.52374 -0.52131 -0.43313 -0.42257 -0.41290 -0.40183 -0.39891 -0.39280 -0.37716 -0.33045 -0.32616 -0.32537 -0.32256 -0.32001 -0.31642 -0.31435 0.00763 0.04532 0.05156 0.06324 0.07802 0.10078 0.10516 0.11191 0.11558 0.13911 0.14235 0.14903 0.15484 0.16085 0.16561 0.17110 0.17802 0.18979 0.19399 0.20315 0.21596 0.22701 0.23164 0.23514 0.24075 0.24880 0.25555 0.26676 0.27287 0.27407 0.28070 0.28396 0.28585 0.29741 0.30998 0.36740 0.37668 0.38534 0.43595 0.45121 0.46668 0.48016 0.50604 0.51623 0.53118 0.54119 0.55124 0.56328 0.56809 0.58183 0.60682 0.61332 0.62192 0.65518 0.66366 0.67282 0.90266 0.93432 0.95212 0.96419 0.97307 0.99140 1.01652 1.02657 1.03300 1.03469 1.04640 1.05855 1.06017 1.07271 1.07748 1.08627 1.08991 1.09948 1.11297 1.12051 1.13653 1.23213 1.23866 1.24996 1.26075 1.28175 1.28450 1.30853 1.31593 1.34181 1.35853 1.36120 1.37377 1.38962 1.40592 1.42526 1.44805 1.45550 1.48778 1.49420 1.50597 1.55576 1.57530 1.59565 1.60718 1.63978 1.64755 1.66734 1.69068 1.71344 1.72093 1.73208 1.74944 1.79774 1.81317 1.82960 2.02052 2.02800 2.03747 2.04751 2.07128 2.21161 2.25556 2.29882 2.32764 2.33511 2.36055 2.37952 2.44424 2.46403 2.56293 2.58130 2.61194 2.62616 2.65022 2.69767 2.70719 2.72453 2.72881 2.75744 2.76791 2.78394 2.81517 2.85629 3.06789 3.07666 3.07888 3.09132 3.09906 3.10332 3.12672 3.13632 3.14719 3.15338 3.17259 3.18164 3.18869 3.21444 3.29227 3.31317 3.31865 3.33267 3.34594 3.36983 3.37273 3.68945 3.69418 3.70887 3.71525 3.74745 3.75445 3.76245 3.90043 3.91202 3.92228 3.92539 3.93064 3.93957 3.95541 5.00567 5.00767 5.01461 5.02048 5.03403 5.06346 5.06859 5.36600 5.38576 5.40899 5.42781 5.43728 5.47542 5.50010 5.65634 5.66018 5.67401 5.69385 5.69508 5.73064 5.73885 49.87890 49.88949 49.90383 49.91173 49.93348 49.93882 49.97814 1-A. -2.3428 -5.9932 -1.4528 6.5968 -56.0440 -35.8834 -53.6261 7.3197 -7.0603 3.6101 -7.5262 12.6345 -5.1083 7.3197 -7.0603 3.6101 -30.9077 -33.2640 -8.9337 -18.6852 -10.4465 -24.8466 5.4811 -25.6362 13.2400 -5.5148 -932.8617 -399.2284 -444.9913 128.5940 8.7503 -20.2291 41.0725 -56.4226 10.5459 -240.4984 -248.8179 -115.5433 -12.2197 -20.0035 5.6214 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:-.966,2.7416,-.7017;-.072,2.3389,-.7484;-.8344,3.598,-.277;.7927,-3.0733,.9834;1.3702,1.2671,-.6632;2.2562,1.6222,-.806;-2.0487,-1.2803,-.8002;-1.9765,-.5683,-.1211;1.3565,.9297,.2602;-2.673,-.9437,-1.4545;1.4582,-2.4277,.715;1.1636,-2.1079,-.1707;.6029,-1.2804,-1.6456;-.3557,-1.2743,-1.4314;.9059,-.3766,-1.4289;.9756,.0509,1.7767;1.1821,-.8834,1.5389;1.427,.2323,2.6099;-1.6787,.6888,1.0911;-1.5245,1.4633,.5116;-.7872,.4606,1.4224; 0.000000 0.981603 0.000000 0.964949 1.545513 0.000000 6.304396 5.747937 6.981531 0.000000 2.762881 1.798912 3.231474 4.677946 0.000000 3.412702 2.436717 3.706097 5.233690 0.965190 0.000000 4.166298 4.124235 5.054366 3.803877 4.265789 5.192057 0.000000 3.509083 3.531667 4.322821 3.894030 3.855235 4.814931 0.986621 0.000000 3.098796 2.245884 3.494065 4.106654 0.983215 1.557523 4.195780 3.674053 0.000000 4.130579 4.247258 5.039220 4.742296 4.675537 5.594760 0.964953 1.550449 4.763061 0.000000 5.882672 5.215760 6.522978 0.965204 3.944448 4.399148 3.988842 3.994234 3.389607 4.896508 0.000000 5.323028 4.651294 6.046491 1.549668 3.416907 3.938380 3.376453 3.497633 3.074013 4.209899 0.986677 0.000000 4.419181 3.789518 5.266683 3.187786 2.836151 3.444427 2.783101 3.079711 3.014142 3.298649 2.760536 1.781742 0.000000 4.127027 3.688154 5.030011 3.222787 3.166592 3.950073 1.806875 2.200559 3.263580 2.340864 3.037727 2.143060 0.982223 0.000000 3.708927 2.965420 4.489210 3.619889 1.871791 2.491357 3.153029 3.171008 2.182356 3.623593 3.017996 2.155599 0.977581 1.548344 0.000000 4.141563 3.564944 4.480608 3.228498 2.754604 3.283194 4.190395 3.563753 1.793623 4.974153 2.739253 2.913373 3.691042 3.717602 3.234715 0.000000 4.772342 4.145814 5.238931 2.292565 3.083656 3.595872 4.008395 3.582157 2.225452 4.881156 1.771991 2.102912 3.261036 3.367542 3.023359 0.985922 0.000000 4.794774 4.238276 4.977542 3.738239 3.433233 3.779941 5.098743 4.436551 2.451992 5.891656 3.266041 3.643760 4.590961 4.666877 4.117514 0.964777 1.565783 0.000000 2.817171 2.947611 3.323908 4.502490 3.564803 4.467000 2.755269 1.771558 3.156126 3.183347 4.437801 4.182370 4.071029 3.459370 3.763730 2.814682 3.294904 3.487147 0.000000 1.848860 2.112878 2.378079 5.115913 3.130195 4.006931 3.085976 2.175310 2.940831 3.313318 4.906936 4.521609 4.087509 3.554717 3.613568 3.137860 3.726669 3.824848 0.979533 0.000000 3.121979 2.958349 3.568390 3.895761 3.107117 3.946808 3.092275 2.203502 2.483172 3.715440 3.726176 3.597278 3.791576 3.367501 3.420088 1.844170 2.387041 2.522858 0.978050 1.542246 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:-2.9497,-.1525,.4473;-2.2165,-.7001,.8026;-3.6179,-.7849,.1563;3.2142,.286,-.8015;-.6356,-1.46,1.2017;-.599,-2.2924,1.6889;.2056,2.5097,-.1137;-.3291,1.8958,-.671;-.2341,-1.6401,.3225;-.4332,3.1186,.2766;2.8826,-.4436,-.2636;2.3716,-.0153,.4636;1.2256,.6289,1.6662;.8411,1.3395,1.1077;.5634,-.0896,1.6349;.5669,-1.4999,-1.2762;1.4683,-1.1813,-1.0354;.6867,-2.2544,-1.8654;-1.2,.6665,-1.6031;-1.8975,.4169,-.9623;-.5827,-.0919,-1.5875; 1.3474718 0.9531221 0.8523059 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= 2.51D-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 -9.21732194e-01 -2.35791824e+00 -5.71566551e-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 -0.003087625 -0.000801916 -0.001423831 0.003084505 -0.001835073 -0.000727738 -0.000015568 0.003329714 0.001769312 -0.001970067 -0.002615855 0.001519184 -0.002334585 -0.000927904 -0.002213505 0.002580184 0.001349093 -0.000831871 0.000702134 -0.002755889 -0.000110540 -0.000233216 0.001495690 0.001829305 -0.000290828 -0.000848875 0.002117028 -0.002388275 0.000551584 -0.002636559 0.002235838 -0.000513366 0.000776622 -0.000081699 0.000298027 -0.001678074 0.001201682 -0.001996099 -0.001746289 -0.001663221 -0.000107528 0.000171220 0.001454817 0.003820403 0.000470337 -0.002187845 0.001329786 -0.001112282 0.000564540 -0.000821054 0.000335080 0.001307981 0.000918487 0.002525570 -0.002449511 -0.001099325 0.000893884 0.000065374 0.002051591 -0.001184078 0.003505387 -0.000821492 0.001257223 0.003820403 0.001728478 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361337778624 -535.361338263434 -0.000000484810 -535.361338263899 -0.000000000465 -535.361338269220 -0.000000005322 -535.361338269353 -0.000000000133 -535.361338269359 -0.000000000006 -535.361338269 6 5.335128803709e+02 -2.045518371237e+03 5.868129230324e+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) PT5479.900S Mon Apr 24 17:11:08 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 -0.729490 0.402628 0.316723 0.306971 -0.729405 0.335201 -0.758257 0.423763 0.409979 0.317729 -0.707527 0.393737 -0.770038 0.412049 0.367442 -0.779390 0.432200 0.344761 -0.744809 0.390320 0.365413 -0.00000 -19.13199 -19.13126 -19.12366 -19.12324 -19.12107 -19.11394 -19.11270 -1.02980 -1.01793 -1.01408 -1.01125 -1.00783 -0.99455 -0.99232 -0.54955 -0.53930 -0.53169 -0.52947 -0.52666 -0.52184 -0.51996 -0.43318 -0.42112 -0.41086 -0.39847 -0.39711 -0.39075 -0.37444 -0.33242 -0.32799 -0.32527 -0.32231 -0.31995 -0.31541 -0.31392 0.00741 0.04502 0.05022 0.06306 0.07585 0.10067 0.10624 0.11179 0.11488 0.13622 0.14249 0.14939 0.15580 0.15913 0.16520 0.16615 0.17873 0.18388 0.19280 0.20786 0.21456 0.22732 0.22766 0.23260 0.24116 0.24488 0.25658 0.26779 0.27172 0.27295 0.27584 0.27909 0.28370 0.29037 0.30675 0.35925 0.36780 0.37960 0.42648 0.44303 0.47007 0.47647 0.49483 0.51506 0.53207 0.54392 0.55168 0.56025 0.57541 0.58144 0.59947 0.60823 0.62580 0.64341 0.65966 0.67323 0.91296 0.93665 0.95961 0.96772 0.97737 0.99750 1.01518 1.02388 1.02826 1.03621 1.04846 1.06196 1.06396 1.07404 1.07526 1.08115 1.09022 1.09491 1.11242 1.12327 1.13983 1.23297 1.23558 1.23960 1.25158 1.26964 1.28055 1.29925 1.32014 1.33926 1.34617 1.35831 1.37263 1.38607 1.39678 1.41710 1.44025 1.45316 1.47322 1.48182 1.51196 1.56615 1.57673 1.59925 1.60373 1.63415 1.63856 1.67376 1.67999 1.70456 1.71592 1.72273 1.75854 1.79593 1.81807 1.83181 2.02264 2.02524 2.03375 2.04493 2.06596 2.20187 2.26189 2.28736 2.30815 2.33013 2.33939 2.36429 2.42212 2.43811 2.54400 2.56496 2.57823 2.59800 2.60930 2.68076 2.68977 2.70608 2.71417 2.74287 2.75933 2.77301 2.80124 2.84715 3.06510 3.07357 3.08086 3.08596 3.09004 3.10239 3.12517 3.13804 3.14646 3.15374 3.16639 3.18277 3.18664 3.20507 3.28722 3.30856 3.31556 3.32434 3.33230 3.35543 3.36417 3.68947 3.69928 3.70108 3.71251 3.73693 3.74675 3.75071 3.89901 3.90762 3.91367 3.91692 3.92785 3.93205 3.94874 4.99995 5.00559 5.00919 5.01373 5.02646 5.05897 5.06473 5.34376 5.37289 5.39887 5.42236 5.43977 5.47391 5.48949 5.64495 5.64898 5.65905 5.68070 5.68637 5.73133 5.74088 49.87083 49.87818 49.90014 49.90373 49.92841 49.93333 49.96753 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 -0.737910 0.402146 0.323492 0.312021 -0.711790 0.339660 -0.752952 0.413362 0.390835 0.320428 -0.712809 0.389653 -0.766304 0.400026 0.373992 -0.758426 0.412663 0.350915 -0.750703 0.380569 0.381131 -0.00000 -8.12301431e-01 -2.41480098e+00 -5.22430607e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0647 -6.1378 -1.3279 6.6105 -50.9777 -34.8796 -53.9146 5.8689 -9.2702 2.2452 -4.3871 11.7111 -7.3240 5.8689 -9.2702 2.2452 -30.5034 -29.0815 -6.0695 -20.5197 -8.9737 -23.5626 7.2523 -30.5527 9.5250 -0.9423 -856.7810 -411.7175 -444.4495 142.1687 -24.1503 -39.6268 33.2979 -58.0761 5.4418 -229.0685 -239.6030 -117.0384 -9.9704 -23.8425 -1.6965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3613383 5.126E-9 1.718E-5 -1.6618105,3.0024185,-1.340608,8.4658351,6.7221231,-1.9320625 C01 [X(H14O7)] 1.4554043 1.7398569 1.2722921 0.000006372 -0.000018378 -0.000018749 0.000006691 0.000015386 -0.000011454 -0.000006427 -0.000007563 0.000025838 -0.000017649 -0.000005276 -0.000012253 -0.000005406 0.000017034 0.000018732 -0.000002803 0.000007606 -0.000002399 -0.000026111 -0.000003499 0.000006508 -0.000000300 0.000012356 0.000013563 0.000001244 -0.000016437 -0.000000664 0.000007129 -0.000004713 -0.000008922 0.000031607 0.000035857 0.000015561 -0.000012552 -0.000024371 -0.000018268 0.000003482 0.000031483 0.000033062 0.000015826 0.000007800 -0.000023440 -0.000017055 -0.000042561 -0.000014439 0.000019572 0.000024967 -0.000022923 0.000009571 -0.000033291 -0.000005856 -0.000017281 -0.000001125 0.000011489 0.000004695 -0.000021200 -0.000017977 -0.000006727 0.000011794 0.000008201 0.000006122 0.000014131 0.000024390 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:-.966,2.7416,-.7017;-.072,2.3389,-.7484;-.8344,3.598,-.277;.7927,-3.0733,.9834;1.3702,1.2671,-.6632;2.2562,1.6222,-.806;-2.0487,-1.2803,-.8002;-1.9765,-.5683,-.1211;1.3565,.9297,.2602;-2.673,-.9437,-1.4545;1.4582,-2.4277,.715;1.1636,-2.1079,-.1707;.6029,-1.2804,-1.6456;-.3557,-1.2743,-1.4314;.9059,-.3766,-1.4289;.9756,.0509,1.7767;1.1821,-.8834,1.5389;1.427,.2323,2.6099;-1.6787,.6888,1.0911;-1.5245,1.4633,.5116;-.7872,.4606,1.4224; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF42 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:-.966,2.7416,-.7017;-.072,2.3389,-.7484;-.8344,3.598,-.277;.7927,-3.0733,.9834;1.3702,1.2671,-.6632;2.2562,1.6222,-.806;-2.0487,-1.2803,-.8002;-1.9765,-.5683,-.1211;1.3565,.9297,.2602;-2.673,-.9437,-1.4545;1.4582,-2.4277,.715;1.1636,-2.1079,-.1707;.6029,-1.2804,-1.6456;-.3557,-1.2743,-1.4314;.9059,-.3766,-1.4289;.9756,.0509,1.7767;1.1821,-.8834,1.5389;1.427,.2323,2.6099;-1.6787,.6888,1.0911;-1.5245,1.4633,.5116;-.7872,.4606,1.4224; Optimization 7H2O-solo/ CONF42 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/CONF42/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 7 7 7 8 9 11 11 12 13 13 16 16 16 19 19 2 3 20 5 11 6 9 8 10 14 19 16 12 17 13 14 15 17 18 21 20 21 0.9816 0.9649 1.8489 1.7989 0.9652 0.9652 0.9832 0.9866 0.965 1.8069 1.7716 1.7936 0.9867 1.772 1.7817 0.9822 0.9776 0.9859 0.9648 1.8442 0.9795 0.9781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 2 2 6 8 8 10 4 4 12 12 12 14 9 9 9 17 17 18 8 8 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 20 20 6 9 9 10 14 14 12 17 17 14 15 15 17 18 21 18 21 21 20 21 21 105.1139 91.3012 111.4677 120.6427 103.7567 106.1389 105.2034 99.7572 111.6005 105.1044 110.2559 95.0657 97.4419 98.5238 104.3801 102.4672 122.5953 86.0831 106.7682 111.3681 124.8434 100.527 102.6759 103.9667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 7 5 11 7 11 1 16 1 7 5 11 7 11 1 16 2 8 9 12 14 17 20 21 2 8 9 12 14 17 20 21 5 19 16 13 13 16 19 19 5 19 16 13 13 16 19 19 7 4 3 9 1 7 9 2 7 4 3 9 1 7 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 167.71 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.6782 178.3413 171.2751 179.527 170.3559 170.4168 172.7688 185.6288 176.5557 163.6516 182.4104 171.995 190.1614 184.8884 174.9433 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 3 3 20 20 2 2 3 3 2 2 2 6 6 6 8 8 10 10 10 10 14 14 4 4 17 17 4 4 4 12 12 12 9 9 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 5 5 5 5 19 19 19 19 16 16 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 6 9 6 9 8 21 8 21 17 18 21 17 18 21 12 15 12 15 20 21 20 21 14 15 14 15 9 18 21 9 18 21 8 20 8 20 8 20 -39.4172 79.2276 -149.7505 -31.1057 -80.3775 23.7135 174.0722 -81.8369 135.3655 -103.9747 24.8922 -92.9911 27.6687 156.5355 74.493 -24.9318 -174.7889 85.7863 -47.7921 -154.3458 67.3213 -39.2324 36.0705 141.3281 -74.976 30.2817 -137.3783 93.3695 -50.0999 -30.9978 -160.2501 56.2805 79.6507 -22.9243 -21.1831 -123.7582 -153.9378 103.4872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00088 0.00097 0.00118 0.00162 0.00209 0.00271 0.00326 0.00373 0.00463 0.00571 0.00620 0.00713 0.00753 0.00846 0.00894 0.00987 0.01048 0.01126 0.01134 0.01176 0.01276 0.01327 0.01352 0.01454 0.01522 0.01587 0.01625 0.01799 0.01930 0.02062 0.02128 0.02246 0.03190 0.04435 0.05204 0.05423 0.05716 0.06105 0.06621 0.06906 0.08532 0.27702 0.43048 0.43314 0.43596 0.44572 0.45273 0.45438 0.46402 0.46948 0.48131 0.52611 0.52683 0.52701 0.52733 0.52829 Angle between quadratic step and forces= 72.01 degrees. 1 2 3 0.00177076 0.00000461 0.00000000 0.00000489 0.00000224 0.00000224 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85496 1.82349 3.49384 3.39945 1.82397 1.82395 1.85801 1.86444 1.82350 3.41450 3.34776 3.38946 1.86455 3.34858 3.36700 1.85613 1.84736 1.86312 1.82316 3.48498 1.85105 1.84825 1.83458 1.59351 1.94548 2.10561 1.81090 1.85247 1.83614 1.74109 1.94780 1.83442 1.92433 1.65921 1.70068 1.71956 1.82178 1.78839 2.13969 1.50243 1.86346 1.94374 2.17893 1.75453 1.79203 1.81456 2.92709 3.06616 3.11264 2.98931 3.13334 2.97327 2.97433 3.01539 3.23983 3.08148 2.85626 3.18366 3.00188 3.31894 3.22691 3.05334 -0.68796 1.38278 -2.61364 -0.54290 -1.40285 0.41388 3.03813 -1.42832 2.36257 -1.81470 0.43445 -1.62300 0.48291 2.73206 1.30015 -0.43514 -3.05064 1.49725 -0.83413 -2.69384 1.17498 -0.68474 0.62955 2.46664 -1.30858 0.52851 -2.39770 1.62960 -0.87441 -0.54101 -2.79689 0.98228 1.39017 -0.40010 -0.36972 -2.15999 -2.68672 1.80619 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00036 -0.00049 0.00004 -0.00001 -0.00003 0.00008 -0.00001 0.00124 -0.00084 -0.00069 0.00006 -0.00069 -0.00062 -0.00007 -0.00014 0.00010 -0.00000 -0.00012 0.00005 0.00007 -0.00004 0.00020 -0.00495 -0.00033 0.00090 0.00009 0.00012 -0.00141 -0.00173 -0.00021 -0.00067 0.00014 0.00109 0.00089 0.00015 0.00133 0.00410 0.00047 0.00011 -0.00119 -0.00385 -0.00049 0.00186 -0.00002 -0.00046 0.00007 -0.00101 -0.00065 0.00022 -0.00043 0.00005 -0.00011 0.00011 -0.00019 -0.00057 -0.00009 -0.00047 0.00027 -0.00040 -0.00015 -0.00660 -0.00580 -0.00129 -0.00048 -0.00195 -0.00006 -0.00160 0.00030 -0.00115 0.00332 0.00016 -0.00089 0.00358 0.00042 -0.00070 -0.00183 -0.00186 -0.00299 0.00401 0.00371 0.00151 0.00120 -0.00210 -0.00169 -0.00132 -0.00091 0.00018 -0.00587 0.00093 -0.00014 -0.00619 0.00061 0.00011 0.00024 -0.00152 -0.00139 0.00438 0.00451 0.00003 0.00002 -0.00036 -0.00049 0.00004 -0.00001 -0.00003 0.00008 -0.00001 0.00124 -0.00084 -0.00069 0.00006 -0.00069 -0.00062 -0.00007 -0.00014 0.00010 -0.00000 -0.00012 0.00005 0.00007 -0.00004 0.00020 -0.00495 -0.00033 0.00090 0.00009 0.00012 -0.00141 -0.00173 -0.00021 -0.00067 0.00014 0.00109 0.00089 0.00015 0.00133 0.00410 0.00047 0.00009 -0.00119 -0.00385 -0.00049 0.00186 -0.00002 -0.00046 0.00007 -0.00101 -0.00065 0.00022 -0.00043 0.00005 -0.00011 0.00011 -0.00019 -0.00057 -0.00009 -0.00047 0.00026 -0.00040 -0.00015 -0.00660 -0.00580 -0.00129 -0.00048 -0.00195 -0.00006 -0.00160 0.00030 -0.00115 0.00333 0.00016 -0.00089 0.00359 0.00042 -0.00070 -0.00183 -0.00186 -0.00299 0.00401 0.00371 0.00151 0.00120 -0.00210 -0.00169 -0.00132 -0.00091 0.00018 -0.00587 0.00093 -0.00014 -0.00619 0.00061 0.00011 0.00024 -0.00152 -0.00139 0.00437 0.00450 1.85499 1.82350 3.49348 3.39896 1.82401 1.82394 1.85797 1.86452 1.82349 3.41574 3.34692 3.38876 1.86461 3.34789 3.36638 1.85606 1.84722 1.86322 1.82316 3.48486 1.85110 1.84832 1.83454 1.59371 1.94053 2.10528 1.81180 1.85256 1.83626 1.73968 1.94606 1.83421 1.92366 1.65935 1.70177 1.72045 1.82193 1.78972 2.14380 1.50290 1.86355 1.94255 2.17508 1.75404 1.79389 1.81454 2.92663 3.06624 3.11163 2.98866 3.13355 2.97284 2.97438 3.01528 3.23994 3.08129 2.85569 3.18358 3.00141 3.31921 3.22651 3.05319 -0.69456 1.37699 -2.61493 -0.54338 -1.40481 0.41382 3.03654 -1.42802 2.36142 -1.81137 0.43461 -1.62389 0.48650 2.73248 1.29945 -0.43697 -3.05250 1.49427 -0.83012 -2.69013 1.17649 -0.68353 0.62745 2.46495 -1.30990 0.52760 -2.39752 1.62374 -0.87348 -0.54116 -2.80308 0.98289 1.39028 -0.39986 -0.37123 -2.16137 -2.68235 1.81070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.007390 0.001771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.503238e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.8408611275 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) -0.0182252277 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981603 0.000000 0.964949 1.545513 0.000000 6.304396 5.747937 6.981531 0.000000 2.762881 1.798912 3.231474 4.677946 0.000000 3.412702 2.436717 3.706097 5.233690 0.965190 0.000000 4.166298 4.124235 5.054366 3.803877 4.265789 5.192057 0.000000 3.509083 3.531667 4.322821 3.894030 3.855235 4.814931 0.986621 0.000000 3.098796 2.245884 3.494065 4.106654 0.983215 1.557523 4.195780 3.674053 0.000000 4.130579 4.247258 5.039220 4.742296 4.675537 5.594760 0.964953 1.550449 4.763061 0.000000 5.882672 5.215760 6.522978 0.965204 3.944448 4.399148 3.988842 3.994234 3.389607 4.896508 0.000000 5.323028 4.651294 6.046491 1.549668 3.416907 3.938380 3.376453 3.497633 3.074013 4.209899 0.986677 0.000000 4.419181 3.789518 5.266683 3.187786 2.836151 3.444427 2.783101 3.079711 3.014142 3.298649 2.760536 1.781742 0.000000 4.127027 3.688154 5.030011 3.222787 3.166592 3.950073 1.806875 2.200559 3.263580 2.340864 3.037727 2.143060 0.982223 0.000000 3.708927 2.965420 4.489210 3.619889 1.871791 2.491357 3.153029 3.171008 2.182356 3.623593 3.017996 2.155599 0.977581 1.548344 0.000000 4.141563 3.564944 4.480608 3.228498 2.754604 3.283194 4.190395 3.563753 1.793623 4.974153 2.739253 2.913373 3.691042 3.717602 3.234715 0.000000 4.772342 4.145814 5.238931 2.292565 3.083656 3.595872 4.008395 3.582157 2.225452 4.881156 1.771991 2.102912 3.261036 3.367542 3.023359 0.985922 0.000000 4.794774 4.238276 4.977542 3.738239 3.433233 3.779941 5.098743 4.436551 2.451992 5.891656 3.266041 3.643760 4.590961 4.666877 4.117514 0.964777 1.565783 0.000000 2.817171 2.947611 3.323908 4.502490 3.564803 4.467000 2.755269 1.771558 3.156126 3.183347 4.437801 4.182370 4.071029 3.459370 3.763730 2.814682 3.294904 3.487147 0.000000 1.848860 2.112878 2.378079 5.115913 3.130195 4.006931 3.085976 2.175310 2.940831 3.313318 4.906936 4.521609 4.087509 3.554717 3.613568 3.137860 3.726669 3.824848 0.979533 0.000000 3.121979 2.958349 3.568390 3.895761 3.107117 3.946808 3.092275 2.203502 2.483172 3.715440 3.726176 3.597278 3.791576 3.367501 3.420088 1.844170 2.387041 2.522858 0.978050 1.542246 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:-2.9497,-.1525,.4473;-2.2165,-.7001,.8026;-3.6179,-.7849,.1563;3.2142,.286,-.8015;-.6356,-1.46,1.2017;-.599,-2.2924,1.6889;.2056,2.5097,-.1137;-.3291,1.8958,-.671;-.2341,-1.6401,.3225;-.4332,3.1186,.2766;2.8826,-.4436,-.2636;2.3716,-.0153,.4636;1.2256,.6289,1.6662;.8411,1.3395,1.1077;.5634,-.0896,1.6349;.5669,-1.4999,-1.2762;1.4683,-1.1813,-1.0354;.6867,-2.2544,-1.8654;-1.2,.6665,-1.6031;-1.8975,.4169,-.9623;-.5827,-.0919,-1.5875; 1.3474718 0.9531221 0.8523059 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= 2.51D-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 -535.361338269370 -535.361338269 1 5.335128773363e+02 -2.045518356115e+03 5.868129109454e+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= 2.98D+01 1.20D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 9.90D-01 1.40D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.00D-02 1.59D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.71D-05 6.87D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.95D-08 3.07D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 7.99D-11 7.54D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 5.04D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.717 0.768 75.391 -0.955 0.397 74.863 71.858 0.601 70.973 -1.189 0.488 69.029 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1962.500S Mon Apr 24 17:15:26 2023 -19.13199 -19.13126 -19.12366 -19.12324 -19.12107 -19.11394 -19.11270 -1.02980 -1.01793 -1.01408 -1.01125 -1.00783 -0.99455 -0.99232 -0.54955 -0.53930 -0.53169 -0.52947 -0.52666 -0.52184 -0.51996 -0.43318 -0.42112 -0.41086 -0.39847 -0.39711 -0.39075 -0.37444 -0.33242 -0.32799 -0.32527 -0.32231 -0.31995 -0.31541 -0.31392 0.00741 0.04502 0.05022 0.06306 0.07585 0.10067 0.10624 0.11179 0.11488 0.13622 0.14249 0.14939 0.15580 0.15913 0.16520 0.16615 0.17873 0.18388 0.19280 0.20786 0.21456 0.22732 0.22766 0.23260 0.24116 0.24488 0.25658 0.26779 0.27172 0.27295 0.27584 0.27909 0.28370 0.29037 0.30675 0.35925 0.36780 0.37960 0.42648 0.44303 0.47007 0.47647 0.49483 0.51506 0.53207 0.54392 0.55168 0.56025 0.57541 0.58144 0.59947 0.60823 0.62580 0.64341 0.65966 0.67323 0.91296 0.93665 0.95961 0.96772 0.97737 0.99750 1.01518 1.02388 1.02826 1.03621 1.04846 1.06196 1.06396 1.07404 1.07526 1.08115 1.09022 1.09491 1.11242 1.12327 1.13983 1.23297 1.23558 1.23960 1.25158 1.26964 1.28055 1.29925 1.32014 1.33926 1.34617 1.35831 1.37263 1.38607 1.39678 1.41710 1.44025 1.45316 1.47322 1.48182 1.51196 1.56615 1.57673 1.59925 1.60373 1.63415 1.63856 1.67376 1.67999 1.70456 1.71592 1.72273 1.75854 1.79593 1.81807 1.83181 2.02264 2.02524 2.03375 2.04493 2.06596 2.20187 2.26189 2.28736 2.30815 2.33013 2.33939 2.36429 2.42212 2.43811 2.54400 2.56496 2.57823 2.59800 2.60930 2.68076 2.68977 2.70608 2.71417 2.74287 2.75933 2.77301 2.80124 2.84715 3.06510 3.07357 3.08086 3.08596 3.09004 3.10239 3.12517 3.13804 3.14646 3.15374 3.16639 3.18277 3.18664 3.20507 3.28722 3.30856 3.31556 3.32434 3.33230 3.35543 3.36417 3.68947 3.69928 3.70108 3.71251 3.73693 3.74675 3.75071 3.89901 3.90762 3.91367 3.91692 3.92785 3.93205 3.94874 4.99995 5.00559 5.00919 5.01373 5.02646 5.05897 5.06473 5.34376 5.37289 5.39887 5.42236 5.43977 5.47391 5.48949 5.64495 5.64898 5.65905 5.68070 5.68637 5.73133 5.74088 49.87083 49.87818 49.90014 49.90373 49.92841 49.93333 49.96753 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 -0.737909 0.402146 0.323492 0.312021 -0.711790 0.339660 -0.752952 0.413362 0.390835 0.320428 -0.712809 0.389653 -0.766304 0.400026 0.373992 -0.758426 0.412663 0.350914 -0.750703 0.380569 0.381131 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 -0.012272 0.018705 -0.019162 -0.011135 0.007715 0.005152 0.010997 0.00000 -8.12301537e-01 -2.41480083e+00 -5.22430500e-01 7.77165630e+01 7.68132323e-01 7.53909007e+01 -9.54988051e-01 3.97160831e-01 7.48628267e+01 -14.3828 -12.8579 -0.0005 0.0005 0.0011 5.2120 36.5387 40.7976 49.0196 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 35.9875 40.7080 48.8881 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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:-.966,2.7416,-.7017;-.072,2.3389,-.7484;-.8344,3.598,-.277;.7927,-3.0733,.9834;1.3702,1.2671,-.6632;2.2562,1.6222,-.806;-2.0487,-1.2803,-.8002;-1.9765,-.5683,-.1211;1.3565,.9297,.2602;-2.673,-.9437,-1.4545;1.4582,-2.4277,.715;1.1636,-2.1079,-.1707;.6029,-1.2804,-1.6456;-.3557,-1.2743,-1.4314;.9059,-.3766,-1.4289;.9756,.0509,1.7767;1.1821,-.8834,1.5389;1.427,.2323,2.6099;-1.6787,.6888,1.0911;-1.5245,1.4633,.5116;-.7872,.4606,1.4224; 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:-.966,2.7416,-.7017;-.072,2.3389,-.7484;-.8344,3.598,-.277;.7927,-3.0733,.9834;1.3702,1.2671,-.6632;2.2562,1.6222,-.806;-2.0487,-1.2803,-.8002;-1.9765,-.5683,-.1211;1.3565,.9297,.2602;-2.673,-.9437,-1.4545;1.4582,-2.4277,.715;1.1636,-2.1079,-.1707;.6029,-1.2804,-1.6456;-.3557,-1.2743,-1.4314;.9059,-.3766,-1.4289;.9756,.0509,1.7767;1.1821,-.8834,1.5389;1.427,.2323,2.6099;-1.6787,.6888,1.0911;-1.5245,1.4633,.5116;-.7872,.4606,1.4224; 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/ CONF42 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 35 389.8408611275 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) -0.0182252277 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981603 0.000000 0.964949 1.545513 0.000000 6.304396 5.747937 6.981531 0.000000 2.762881 1.798912 3.231474 4.677946 0.000000 3.412702 2.436717 3.706097 5.233690 0.965190 0.000000 4.166298 4.124235 5.054366 3.803877 4.265789 5.192057 0.000000 3.509083 3.531667 4.322821 3.894030 3.855235 4.814931 0.986621 0.000000 3.098796 2.245884 3.494065 4.106654 0.983215 1.557523 4.195780 3.674053 0.000000 4.130579 4.247258 5.039220 4.742296 4.675537 5.594760 0.964953 1.550449 4.763061 0.000000 5.882672 5.215760 6.522978 0.965204 3.944448 4.399148 3.988842 3.994234 3.389607 4.896508 0.000000 5.323028 4.651294 6.046491 1.549668 3.416907 3.938380 3.376453 3.497633 3.074013 4.209899 0.986677 0.000000 4.419181 3.789518 5.266683 3.187786 2.836151 3.444427 2.783101 3.079711 3.014142 3.298649 2.760536 1.781742 0.000000 4.127027 3.688154 5.030011 3.222787 3.166592 3.950073 1.806875 2.200559 3.263580 2.340864 3.037727 2.143060 0.982223 0.000000 3.708927 2.965420 4.489210 3.619889 1.871791 2.491357 3.153029 3.171008 2.182356 3.623593 3.017996 2.155599 0.977581 1.548344 0.000000 4.141563 3.564944 4.480608 3.228498 2.754604 3.283194 4.190395 3.563753 1.793623 4.974153 2.739253 2.913373 3.691042 3.717602 3.234715 0.000000 4.772342 4.145814 5.238931 2.292565 3.083656 3.595872 4.008395 3.582157 2.225452 4.881156 1.771991 2.102912 3.261036 3.367542 3.023359 0.985922 0.000000 4.794774 4.238276 4.977542 3.738239 3.433233 3.779941 5.098743 4.436551 2.451992 5.891656 3.266041 3.643760 4.590961 4.666877 4.117514 0.964777 1.565783 0.000000 2.817171 2.947611 3.323908 4.502490 3.564803 4.467000 2.755269 1.771558 3.156126 3.183347 4.437801 4.182370 4.071029 3.459370 3.763730 2.814682 3.294904 3.487147 0.000000 1.848860 2.112878 2.378079 5.115913 3.130195 4.006931 3.085976 2.175310 2.940831 3.313318 4.906936 4.521609 4.087509 3.554717 3.613568 3.137860 3.726669 3.824848 0.979533 0.000000 3.121979 2.958349 3.568390 3.895761 3.107117 3.946808 3.092275 2.203502 2.483172 3.715440 3.726176 3.597278 3.791576 3.367501 3.420088 1.844170 2.387041 2.522858 0.978050 1.542246 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:-2.9497,-.1525,.4473;-2.2165,-.7001,.8026;-3.6179,-.7849,.1563;3.2142,.286,-.8015;-.6356,-1.46,1.2017;-.599,-2.2924,1.6889;.2056,2.5097,-.1137;-.3291,1.8958,-.671;-.2341,-1.6401,.3225;-.4332,3.1186,.2766;2.8826,-.4436,-.2636;2.3716,-.0153,.4636;1.2256,.6289,1.6662;.8411,1.3395,1.1077;.5634,-.0896,1.6349;.5669,-1.4999,-1.2762;1.4683,-1.1813,-1.0354;.6867,-2.2544,-1.8654;-1.2,.6665,-1.6031;-1.8975,.4169,-.9623;-.5827,-.0919,-1.5875; 1.3474718 0.9531221 0.8523059 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= 2.51D-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 -535.361338269376 -535.361338269 1 5.335128818215e+02 -2.045518357448e+03 5.868129077925e+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. PT42.300S Mon Apr 24 17:15:32 2023 -19.13199 -19.13126 -19.12366 -19.12324 -19.12107 -19.11394 -19.11270 -1.02980 -1.01793 -1.01408 -1.01125 -1.00783 -0.99455 -0.99232 -0.54955 -0.53930 -0.53169 -0.52947 -0.52666 -0.52184 -0.51996 -0.43318 -0.42112 -0.41086 -0.39847 -0.39711 -0.39075 -0.37444 -0.33242 -0.32799 -0.32527 -0.32231 -0.31995 -0.31541 -0.31392 0.00741 0.04502 0.05022 0.06306 0.07585 0.10067 0.10624 0.11179 0.11488 0.13622 0.14249 0.14939 0.15580 0.15913 0.16520 0.16615 0.17873 0.18388 0.19280 0.20786 0.21456 0.22732 0.22766 0.23260 0.24116 0.24488 0.25658 0.26779 0.27172 0.27295 0.27584 0.27909 0.28370 0.29037 0.30675 0.35925 0.36780 0.37960 0.42648 0.44303 0.47007 0.47647 0.49483 0.51506 0.53207 0.54392 0.55168 0.56025 0.57541 0.58144 0.59947 0.60823 0.62580 0.64341 0.65966 0.67323 0.91296 0.93665 0.95961 0.96772 0.97737 0.99750 1.01518 1.02388 1.02826 1.03621 1.04846 1.06196 1.06396 1.07404 1.07526 1.08115 1.09022 1.09491 1.11242 1.12327 1.13983 1.23297 1.23558 1.23960 1.25158 1.26964 1.28055 1.29925 1.32014 1.33926 1.34617 1.35831 1.37263 1.38607 1.39678 1.41710 1.44025 1.45316 1.47322 1.48182 1.51196 1.56615 1.57673 1.59925 1.60373 1.63415 1.63856 1.67376 1.67999 1.70456 1.71592 1.72273 1.75854 1.79593 1.81807 1.83181 2.02264 2.02524 2.03375 2.04493 2.06596 2.20187 2.26189 2.28736 2.30815 2.33013 2.33939 2.36429 2.42212 2.43811 2.54400 2.56496 2.57823 2.59800 2.60930 2.68076 2.68977 2.70608 2.71417 2.74287 2.75933 2.77301 2.80124 2.84715 3.06510 3.07357 3.08086 3.08596 3.09004 3.10239 3.12517 3.13804 3.14646 3.15374 3.16639 3.18277 3.18664 3.20507 3.28722 3.30856 3.31556 3.32434 3.33230 3.35543 3.36417 3.68947 3.69928 3.70108 3.71251 3.73693 3.74675 3.75071 3.89901 3.90762 3.91367 3.91692 3.92785 3.93205 3.94874 4.99995 5.00559 5.00919 5.01373 5.02646 5.05897 5.06473 5.34376 5.37289 5.39887 5.42236 5.43977 5.47391 5.48949 5.64495 5.64898 5.65905 5.68070 5.68637 5.73133 5.74088 49.87083 49.87818 49.90014 49.90373 49.92841 49.93333 49.96753 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 -0.737910 0.402146 0.323492 0.312021 -0.711790 0.339660 -0.752952 0.413362 0.390835 0.320428 -0.712809 0.389653 -0.766304 0.400026 0.373992 -0.758426 0.412663 0.350915 -0.750703 0.380569 0.381131 -0.00000 -2.0647 -6.1378 -1.3279 6.6105 -50.9777 -34.8795 -53.9146 5.8689 -9.2702 2.2452 -4.3871 11.7111 -7.3240 5.8689 -9.2702 2.2452 -30.5034 -29.0815 -6.0695 -20.5197 -8.9737 -23.5626 7.2523 -30.5527 9.5250 -0.9423 -856.7809 -411.7175 -444.4495 142.1687 -24.1503 -39.6268 33.2979 -58.0761 5.4418 -229.0685 -239.6030 -117.0384 -9.9704 -23.8425 -1.6965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3613383 RMSD=1.171e-09 Dipole=1.4554045,1.7398569,1.2722922 Quadrupole=-1.6618106,3.0024188,-1.3406082,8.4658354,6.7221231,-1.9320625 PG=C01 [X(H14O7)] 0 -0.9660077305 2.7415988078 -0.7017262583 0 -0.0720113853 2.3389361626 -0.7483850548 0 -0.8343699169 3.5979932852 -0.2770079932 0 0.7926979557 -3.073277013 0.9833780841 0 1.3701753426 1.2670570943 -0.6631949727 0 2.256206864 1.6222273419 -0.8060039336 0 -2.0487294716 -1.2803477591 -0.8002062441 0 -1.9765343492 -0.5682918009 -0.1211002557 0 1.3565276474 0.9296915081 0.2602278151 0 -2.6729857772 -0.9436764196 -1.4544923971 0 1.458184308 -2.427726979 0.7150276753 0 1.1636459698 -2.1078530991 -0.170669403 0 0.6028552305 -1.2804489065 -1.6456339599 0 -0.3557030303 -1.2742995255 -1.4314122558 0 0.9058750886 -0.376645827 -1.4288760716 0 0.9756350853 0.0508816493 1.7767026498 0 1.1821062301 -0.8833855332 1.5388857798 0 1.4269641359 0.2322649027 2.6098875891 0 -1.6787098662 0.6887632065 1.091141473 0 -1.5245410578 1.4632891933 0.5116368769 0 -0.7871890292 0.4605879045 1.4223653095 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:-.966,2.7416,-.7017;-.072,2.3389,-.7484;-.8344,3.598,-.277;.7927,-3.0733,.9834;1.3702,1.2671,-.6632;2.2562,1.6222,-.806;-2.0487,-1.2803,-.8002;-1.9765,-.5683,-.1211;1.3565,.9297,.2602;-2.673,-.9437,-1.4545;1.4582,-2.4277,.715;1.1636,-2.1079,-.1707;.6029,-1.2804,-1.6456;-.3557,-1.2743,-1.4314;.9059,-.3766,-1.4289;.9756,.0509,1.7767;1.1821,-.8834,1.5389;1.427,.2323,2.6099;-1.6787,.6888,1.0911;-1.5245,1.4633,.5116;-.7872,.4606,1.4224; 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/ CONF42 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 35 389.8408611275 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) -0.0182252277 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981603 0.000000 0.964949 1.545513 0.000000 6.304396 5.747937 6.981531 0.000000 2.762881 1.798912 3.231474 4.677946 0.000000 3.412702 2.436717 3.706097 5.233690 0.965190 0.000000 4.166298 4.124235 5.054366 3.803877 4.265789 5.192057 0.000000 3.509083 3.531667 4.322821 3.894030 3.855235 4.814931 0.986621 0.000000 3.098796 2.245884 3.494065 4.106654 0.983215 1.557523 4.195780 3.674053 0.000000 4.130579 4.247258 5.039220 4.742296 4.675537 5.594760 0.964953 1.550449 4.763061 0.000000 5.882672 5.215760 6.522978 0.965204 3.944448 4.399148 3.988842 3.994234 3.389607 4.896508 0.000000 5.323028 4.651294 6.046491 1.549668 3.416907 3.938380 3.376453 3.497633 3.074013 4.209899 0.986677 0.000000 4.419181 3.789518 5.266683 3.187786 2.836151 3.444427 2.783101 3.079711 3.014142 3.298649 2.760536 1.781742 0.000000 4.127027 3.688154 5.030011 3.222787 3.166592 3.950073 1.806875 2.200559 3.263580 2.340864 3.037727 2.143060 0.982223 0.000000 3.708927 2.965420 4.489210 3.619889 1.871791 2.491357 3.153029 3.171008 2.182356 3.623593 3.017996 2.155599 0.977581 1.548344 0.000000 4.141563 3.564944 4.480608 3.228498 2.754604 3.283194 4.190395 3.563753 1.793623 4.974153 2.739253 2.913373 3.691042 3.717602 3.234715 0.000000 4.772342 4.145814 5.238931 2.292565 3.083656 3.595872 4.008395 3.582157 2.225452 4.881156 1.771991 2.102912 3.261036 3.367542 3.023359 0.985922 0.000000 4.794774 4.238276 4.977542 3.738239 3.433233 3.779941 5.098743 4.436551 2.451992 5.891656 3.266041 3.643760 4.590961 4.666877 4.117514 0.964777 1.565783 0.000000 2.817171 2.947611 3.323908 4.502490 3.564803 4.467000 2.755269 1.771558 3.156126 3.183347 4.437801 4.182370 4.071029 3.459370 3.763730 2.814682 3.294904 3.487147 0.000000 1.848860 2.112878 2.378079 5.115913 3.130195 4.006931 3.085976 2.175310 2.940831 3.313318 4.906936 4.521609 4.087509 3.554717 3.613568 3.137860 3.726669 3.824848 0.979533 0.000000 3.121979 2.958349 3.568390 3.895761 3.107117 3.946808 3.092275 2.203502 2.483172 3.715440 3.726176 3.597278 3.791576 3.367501 3.420088 1.844170 2.387041 2.522858 0.978050 1.542246 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:-2.9497,-.1525,.4473;-2.2165,-.7001,.8026;-3.6179,-.7849,.1563;3.2142,.286,-.8015;-.6356,-1.46,1.2017;-.599,-2.2924,1.6889;.2056,2.5097,-.1137;-.3291,1.8958,-.671;-.2341,-1.6401,.3225;-.4332,3.1186,.2766;2.8826,-.4436,-.2636;2.3716,-.0153,.4636;1.2256,.6289,1.6662;.8411,1.3395,1.1077;.5634,-.0896,1.6349;.5669,-1.4999,-1.2762;1.4683,-1.1813,-1.0354;.6867,-2.2544,-1.8654;-1.2,.6665,-1.6031;-1.8975,.4169,-.9623;-.5827,-.0919,-1.5875; 1.3474718 0.9531221 0.8523059 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= 2.51D-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 -535.361338269376 -535.361338269 1 5.335128818215e+02 -2.045518357448e+03 5.868129077925e+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 7.8486 157.97 0.0580 0.000 35 36 0.68960 -535.072905915 2 Singlet-A 7.8885 157.17 0.0402 0.000 34 36 0.68858 3 Singlet-A 7.9886 155.20 0.0262 0.000 32 37 -0.10623 33 36 0.67733 4 Singlet-A 8.0596 153.83 0.0846 0.000 32 36 0.66351 33 37 -0.12008 5 Singlet-A 8.1130 152.82 0.0675 0.000 29 36 -0.11827 30 36 0.26835 31 36 0.60853 31 37 0.14274 6 Singlet-A 8.1361 152.39 0.0372 0.000 30 36 0.62962 31 36 -0.25585 7 Singlet-A 8.2793 149.75 0.1812 0.000 29 36 0.66552 31 36 0.11594 8 Singlet-A 8.9641 138.31 0.0228 0.000 31 36 0.11180 31 37 -0.11509 32 38 -0.10777 33 38 0.13482 34 37 -0.22059 34 38 0.14769 35 37 0.52692 35 38 0.21522 9 Singlet-A 8.9742 138.16 0.0291 0.000 32 36 0.10768 32 38 -0.18352 33 38 0.22141 34 36 -0.10856 34 38 0.47580 35 37 -0.29232 35 38 0.15535 10 Singlet-A 9.0051 137.68 0.0204 0.000 32 36 0.15339 32 37 0.41196 32 40 -0.15892 33 36 0.13669 33 37 0.45065 33 40 -0.13829 11 Singlet-A 9.0342 137.24 0.0029 0.000 33 38 0.11107 34 37 0.62609 35 37 0.21413 12 Singlet-A 9.1037 136.19 0.0143 0.000 31 37 0.16137 33 38 -0.12876 34 38 -0.16785 35 38 0.61075 13 Singlet-A 9.1651 135.28 0.0042 0.000 31 36 -0.10772 31 37 0.40675 31 40 0.13373 32 37 -0.14235 32 38 -0.17931 33 37 0.20440 33 38 0.27695 34 37 -0.14011 34 38 -0.25163 35 37 0.10437 35 38 -0.13483 14 Singlet-A 9.1753 135.13 0.0471 0.000 31 37 0.22419 32 37 -0.22826 32 38 0.19418 33 37 0.18977 33 38 -0.33187 34 38 0.34511 35 37 0.19303 35 38 -0.12972 15 Singlet-A 9.2402 134.18 0.0058 0.000 30 37 0.14791 31 37 0.35164 32 37 0.39299 33 37 -0.36058 34 37 -0.12192 16 Singlet-A 9.2936 133.41 0.0336 0.000 29 36 0.11582 29 38 0.15737 30 37 0.51812 30 39 -0.18505 32 37 -0.12704 32 38 -0.20298 33 38 -0.10782 35 39 -0.15967 17 Singlet-A 9.3149 133.10 0.0052 0.000 29 37 0.33964 29 39 -0.16210 30 36 0.11922 30 37 -0.17236 30 38 0.38621 32 38 -0.22730 33 38 -0.16569 35 39 -0.12285 18 Singlet-A 9.3569 132.51 0.0098 0.000 29 37 0.17130 30 37 0.18489 30 38 0.17739 31 38 0.15739 32 38 0.44173 33 38 0.34629 35 39 -0.16254 19 Singlet-A 9.3982 131.92 0.0335 0.000 28 36 0.33506 29 38 -0.12040 30 37 0.16956 35 39 0.53331 20 Singlet-A 9.4267 131.52 0.0050 0.000 28 36 0.22994 29 38 -0.14185 30 38 -0.24060 31 38 0.43515 32 38 -0.15682 34 39 0.20217 35 39 -0.23016 PT1621.200S Mon Apr 24 17:18:55 2023 -19.13199 -19.13126 -19.12366 -19.12324 -19.12107 -19.11394 -19.11270 -1.02980 -1.01793 -1.01408 -1.01125 -1.00783 -0.99455 -0.99232 -0.54955 -0.53930 -0.53169 -0.52947 -0.52666 -0.52184 -0.51996 -0.43318 -0.42112 -0.41086 -0.39847 -0.39711 -0.39075 -0.37444 -0.33242 -0.32799 -0.32527 -0.32231 -0.31995 -0.31541 -0.31392 0.00741 0.04502 0.05022 0.06306 0.07585 0.10067 0.10624 0.11179 0.11488 0.13622 0.14249 0.14939 0.15580 0.15913 0.16520 0.16615 0.17873 0.18388 0.19280 0.20786 0.21456 0.22732 0.22766 0.23260 0.24116 0.24488 0.25658 0.26779 0.27172 0.27295 0.27584 0.27909 0.28370 0.29037 0.30675 0.35925 0.36780 0.37960 0.42648 0.44303 0.47007 0.47647 0.49483 0.51506 0.53207 0.54392 0.55168 0.56025 0.57541 0.58144 0.59947 0.60823 0.62580 0.64341 0.65966 0.67323 0.91296 0.93665 0.95961 0.96772 0.97737 0.99750 1.01518 1.02388 1.02826 1.03621 1.04846 1.06196 1.06396 1.07404 1.07526 1.08115 1.09022 1.09491 1.11242 1.12327 1.13983 1.23297 1.23558 1.23960 1.25158 1.26964 1.28055 1.29925 1.32014 1.33926 1.34617 1.35831 1.37263 1.38607 1.39678 1.41710 1.44025 1.45316 1.47322 1.48182 1.51196 1.56615 1.57673 1.59925 1.60373 1.63415 1.63856 1.67376 1.67999 1.70456 1.71592 1.72273 1.75854 1.79593 1.81807 1.83181 2.02264 2.02524 2.03375 2.04493 2.06596 2.20187 2.26189 2.28736 2.30815 2.33013 2.33939 2.36429 2.42212 2.43811 2.54400 2.56496 2.57823 2.59800 2.60930 2.68076 2.68977 2.70608 2.71417 2.74287 2.75933 2.77301 2.80124 2.84715 3.06510 3.07357 3.08086 3.08596 3.09004 3.10239 3.12517 3.13804 3.14646 3.15374 3.16639 3.18277 3.18664 3.20507 3.28722 3.30856 3.31556 3.32434 3.33230 3.35543 3.36417 3.68947 3.69928 3.70108 3.71251 3.73693 3.74675 3.75071 3.89901 3.90762 3.91367 3.91692 3.92785 3.93205 3.94874 4.99995 5.00559 5.00919 5.01373 5.02646 5.05897 5.06473 5.34376 5.37289 5.39887 5.42236 5.43977 5.47391 5.48949 5.64495 5.64898 5.65905 5.68070 5.68637 5.73133 5.74088 49.87083 49.87818 49.90014 49.90373 49.92841 49.93333 49.96753 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 -0.737910 0.402146 0.323492 0.312021 -0.711790 0.339660 -0.752952 0.413362 0.390835 0.320428 -0.712809 0.389653 -0.766304 0.400026 0.373992 -0.758426 0.412663 0.350915 -0.750703 0.380569 0.381131 -0.00000 -2.0647 -6.1378 -1.3279 6.6105 -50.9777 -34.8795 -53.9146 5.8689 -9.2702 2.2452 -4.3871 11.7111 -7.3240 5.8689 -9.2702 2.2452 -30.5034 -29.0815 -6.0695 -20.5197 -8.9737 -23.5626 7.2523 -30.5527 9.5250 -0.9423 -856.7809 -411.7175 -444.4495 142.1687 -24.1503 -39.6268 33.2979 -58.0761 5.4418 -229.0685 -239.6030 -117.0384 -9.9704 -23.8425 -1.6965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3613383 RMSD=1.171e-09 PG=C01 [X(H14O7)] 0 -0.9660077305 2.7415988078 -0.7017262583 0 -0.0720113853 2.3389361626 -0.7483850548 0 -0.8343699169 3.5979932852 -0.2770079932 0 0.7926979557 -3.073277013 0.9833780841 0 1.3701753426 1.2670570943 -0.6631949727 0 2.256206864 1.6222273419 -0.8060039336 0 -2.0487294716 -1.2803477591 -0.8002062441 0 -1.9765343492 -0.5682918009 -0.1211002557 0 1.3565276474 0.9296915081 0.2602278151 0 -2.6729857772 -0.9436764196 -1.4544923971 0 1.458184308 -2.427726979 0.7150276753 0 1.1636459698 -2.1078530991 -0.170669403 0 0.6028552305 -1.2804489065 -1.6456339599 0 -0.3557030303 -1.2742995255 -1.4314122558 0 0.9058750886 -0.376645827 -1.4288760716 0 0.9756350853 0.0508816493 1.7767026498 0 1.1821062301 -0.8833855332 1.5388857798 0 1.4269641359 0.2322649027 2.6098875891 0 -1.6787098662 0.6887632065 1.091141473 0 -1.5245410578 1.4632891933 0.5116368769 0 -0.7871890292 0.4605879045 1.4223653095 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:-.966,2.7416,-.7017;-.072,2.3389,-.7484;-.8344,3.598,-.277;.7927,-3.0733,.9834;1.3702,1.2671,-.6632;2.2562,1.6222,-.806;-2.0487,-1.2803,-.8002;-1.9765,-.5683,-.1211;1.3565,.9297,.2602;-2.673,-.9437,-1.4545;1.4582,-2.4277,.715;1.1636,-2.1079,-.1707;.6029,-1.2804,-1.6456;-.3557,-1.2743,-1.4314;.9059,-.3766,-1.4289;.9756,.0509,1.7767;1.1821,-.8834,1.5389;1.427,.2323,2.6099;-1.6787,.6888,1.0911;-1.5245,1.4633,.5116;-.7872,.4606,1.4224; 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/ CONF42 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 35 389.8408611275 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) -0.0182252277 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981603 0.000000 0.964949 1.545513 0.000000 6.304396 5.747937 6.981531 0.000000 2.762881 1.798912 3.231474 4.677946 0.000000 3.412702 2.436717 3.706097 5.233690 0.965190 0.000000 4.166298 4.124235 5.054366 3.803877 4.265789 5.192057 0.000000 3.509083 3.531667 4.322821 3.894030 3.855235 4.814931 0.986621 0.000000 3.098796 2.245884 3.494065 4.106654 0.983215 1.557523 4.195780 3.674053 0.000000 4.130579 4.247258 5.039220 4.742296 4.675537 5.594760 0.964953 1.550449 4.763061 0.000000 5.882672 5.215760 6.522978 0.965204 3.944448 4.399148 3.988842 3.994234 3.389607 4.896508 0.000000 5.323028 4.651294 6.046491 1.549668 3.416907 3.938380 3.376453 3.497633 3.074013 4.209899 0.986677 0.000000 4.419181 3.789518 5.266683 3.187786 2.836151 3.444427 2.783101 3.079711 3.014142 3.298649 2.760536 1.781742 0.000000 4.127027 3.688154 5.030011 3.222787 3.166592 3.950073 1.806875 2.200559 3.263580 2.340864 3.037727 2.143060 0.982223 0.000000 3.708927 2.965420 4.489210 3.619889 1.871791 2.491357 3.153029 3.171008 2.182356 3.623593 3.017996 2.155599 0.977581 1.548344 0.000000 4.141563 3.564944 4.480608 3.228498 2.754604 3.283194 4.190395 3.563753 1.793623 4.974153 2.739253 2.913373 3.691042 3.717602 3.234715 0.000000 4.772342 4.145814 5.238931 2.292565 3.083656 3.595872 4.008395 3.582157 2.225452 4.881156 1.771991 2.102912 3.261036 3.367542 3.023359 0.985922 0.000000 4.794774 4.238276 4.977542 3.738239 3.433233 3.779941 5.098743 4.436551 2.451992 5.891656 3.266041 3.643760 4.590961 4.666877 4.117514 0.964777 1.565783 0.000000 2.817171 2.947611 3.323908 4.502490 3.564803 4.467000 2.755269 1.771558 3.156126 3.183347 4.437801 4.182370 4.071029 3.459370 3.763730 2.814682 3.294904 3.487147 0.000000 1.848860 2.112878 2.378079 5.115913 3.130195 4.006931 3.085976 2.175310 2.940831 3.313318 4.906936 4.521609 4.087509 3.554717 3.613568 3.137860 3.726669 3.824848 0.979533 0.000000 3.121979 2.958349 3.568390 3.895761 3.107117 3.946808 3.092275 2.203502 2.483172 3.715440 3.726176 3.597278 3.791576 3.367501 3.420088 1.844170 2.387041 2.522858 0.978050 1.542246 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:-2.9497,-.1525,.4473;-2.2165,-.7001,.8026;-3.6179,-.7849,.1563;3.2142,.286,-.8015;-.6356,-1.46,1.2017;-.599,-2.2924,1.6889;.2056,2.5097,-.1137;-.3291,1.8958,-.671;-.2341,-1.6401,.3225;-.4332,3.1186,.2766;2.8826,-.4436,-.2636;2.3716,-.0153,.4636;1.2256,.6289,1.6662;.8411,1.3395,1.1077;.5634,-.0896,1.6349;.5669,-1.4999,-1.2762;1.4683,-1.1813,-1.0354;.6867,-2.2544,-1.8654;-1.2,.6665,-1.6031;-1.8975,.4169,-.9623;-.5827,-.0919,-1.5875; 1.3474718 0.9531221 0.8523059 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= 1.56D-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 -535.366828925429 -535.380365586715 -0.013536661286 -535.380428432233 -0.000062845519 -535.380440457782 -0.000012025549 -535.380447023834 -0.000006566051 -535.380447072646 -0.000000048812 -535.380447080098 -0.000000007453 -535.380447080400 -0.000000000302 -535.380447080 8 5.334646011714e+02 -2.045656838910e+03 5.869805610939e+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. PT505.600S Mon Apr 24 17:19:59 2023 -19.13170 -19.13095 -19.12339 -19.12307 -19.12080 -19.11381 -19.11258 -1.02887 -1.01693 -1.01299 -1.01021 -1.00668 -0.99345 -0.99116 -0.54853 -0.53820 -0.53054 -0.52824 -0.52547 -0.52077 -0.51887 -0.43315 -0.42127 -0.41102 -0.39874 -0.39734 -0.39092 -0.37469 -0.33267 -0.32816 -0.32548 -0.32258 -0.32012 -0.31566 -0.31413 0.00633 0.04353 0.04840 0.06137 0.07388 0.09903 0.10473 0.11127 0.11405 0.13523 0.14137 0.14835 0.15416 0.15744 0.16346 0.16442 0.17630 0.18124 0.19058 0.20440 0.21155 0.22210 0.22488 0.22880 0.23666 0.24113 0.25132 0.26569 0.26756 0.26991 0.27375 0.27601 0.28105 0.28762 0.29760 0.34399 0.35081 0.36746 0.40763 0.42516 0.45378 0.45787 0.47649 0.49439 0.50401 0.50780 0.51670 0.52774 0.53201 0.53803 0.55365 0.55844 0.56441 0.57241 0.58710 0.60696 0.62909 0.63216 0.64653 0.65613 0.66978 0.68540 0.69918 0.70704 0.71290 0.73334 0.74842 0.75892 0.77226 0.78275 0.80135 0.82829 0.83873 0.84089 0.85545 0.85891 0.87039 0.88395 0.89060 0.90173 0.90976 0.91476 0.92987 0.94431 0.94679 0.95575 0.96260 0.96492 0.99044 0.99619 1.00832 1.01914 1.02221 1.02667 1.04079 1.05052 1.05403 1.05663 1.06648 1.08547 1.08988 1.10306 1.10894 1.12636 1.12819 1.14105 1.15698 1.16837 1.19871 1.20269 1.22044 1.23150 1.24487 1.24989 1.26060 1.27396 1.29157 1.30645 1.32533 1.33249 1.34851 1.37211 1.38605 1.39111 1.40663 1.41470 1.42976 1.44847 1.48098 1.51852 1.52873 1.54125 1.55270 1.55451 1.56755 1.57632 1.59254 1.60503 1.61734 1.62647 1.64773 1.68106 1.74204 1.76307 1.78353 1.81796 1.86165 1.86740 1.89776 1.92895 2.04119 2.07321 2.07476 2.14810 2.19245 2.20665 2.23398 2.24630 2.27962 2.32656 2.34781 2.70285 2.71757 2.72580 2.73647 2.75130 2.75693 2.76112 2.77725 2.81927 2.83209 2.84760 2.87506 2.94394 2.99019 3.08461 3.09923 3.11560 3.12288 3.15788 3.19257 3.21331 3.23446 3.24592 3.26818 3.28222 3.28668 3.29528 3.32123 3.32558 3.35206 3.35625 3.38509 3.40958 3.41731 3.43400 3.45293 3.46020 3.46849 3.47635 3.48191 3.48313 3.51174 3.51567 3.53523 3.55504 3.55690 3.58288 3.60683 3.63826 3.77064 3.80071 3.84258 3.85040 3.86501 3.93662 3.95354 4.00463 4.01240 4.02262 4.04320 4.06405 4.11326 4.13918 4.14477 4.15768 4.18616 4.19534 4.22038 4.25818 4.26908 4.30290 4.32645 4.33847 4.35189 4.37140 4.38600 4.40404 4.63525 4.64313 4.64850 4.65158 4.65638 4.74165 4.76530 4.82404 4.85601 4.86216 4.86860 4.88758 4.89461 4.90372 5.01978 5.02542 5.02833 5.04167 5.04279 5.14308 5.15501 5.16633 5.17112 5.18763 5.20236 5.22171 5.22427 5.26773 5.27393 5.28392 5.29072 5.29574 5.31420 5.32201 5.33451 5.34548 5.35894 5.37685 5.38956 5.39581 5.40051 5.41705 5.42076 5.42721 5.44425 5.44897 5.47943 5.54840 5.55531 5.57443 5.58690 5.59598 5.59767 5.60257 5.60988 5.61423 5.63624 5.66962 5.69429 5.69989 5.71659 5.75005 5.75881 5.78533 5.79218 5.84237 5.85635 5.88996 5.91829 5.93613 6.93020 6.93319 6.96197 6.96866 6.99005 6.99593 7.00323 7.00508 7.02249 7.03749 7.07977 7.08905 7.10115 7.16510 14.34833 14.36410 14.37281 14.37473 14.37806 14.37863 14.38393 14.39318 14.40348 14.40657 14.40894 14.41540 14.43378 14.43587 14.45489 14.46438 14.47057 14.48118 14.49105 14.49990 14.52202 14.66905 14.67378 14.67955 14.68226 14.68800 14.69717 14.71188 15.05870 15.06111 15.06281 15.06884 15.07404 15.08285 15.08610 50.00323 50.01338 50.02238 50.02738 50.03812 50.07333 50.07995 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 -0.775966 0.465514 0.291011 0.287828 -0.716060 0.294421 -0.798578 0.489170 0.439232 0.294207 -0.781088 0.478683 -0.846166 0.446730 0.404291 -0.748727 0.463752 0.305965 -0.820830 0.417915 0.408695 -0.00000 -1.9219 -5.9308 -1.2736 6.3632 -50.2380 -34.7514 -53.1396 5.4794 -8.9532 2.1740 -4.1950 11.2916 -7.0966 5.4794 -8.9532 2.1740 -29.4349 -28.0414 -5.7557 -19.4096 -8.4047 -22.9097 7.3618 -29.7546 9.2277 -0.8124 -847.3460 -410.8707 -438.2068 134.5958 -23.5113 -38.2313 33.2486 -54.8691 4.7357 -227.1574 -237.2999 -116.1105 -9.2303 -23.4872 -1.7577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3804471 RMSD=7.749e-09 Dipole=1.4197988,1.6554951,1.229146 Quadrupole=-1.5167113,2.8133528,-1.2966416,8.0793272,6.532484,-1.9081745 PG=C01 [X(H14O7)] 0 -0.9660077305 2.7415988078 -0.7017262583 0 -0.0720113853 2.3389361626 -0.7483850548 0 -0.8343699169 3.5979932852 -0.2770079932 0 0.7926979557 -3.073277013 0.9833780841 0 1.3701753426 1.2670570943 -0.6631949727 0 2.256206864 1.6222273419 -0.8060039336 0 -2.0487294716 -1.2803477591 -0.8002062441 0 -1.9765343492 -0.5682918009 -0.1211002557 0 1.3565276474 0.9296915081 0.2602278151 0 -2.6729857772 -0.9436764196 -1.4544923971 0 1.458184308 -2.427726979 0.7150276753 0 1.1636459698 -2.1078530991 -0.170669403 0 0.6028552305 -1.2804489065 -1.6456339599 0 -0.3557030303 -1.2742995255 -1.4314122558 0 0.9058750886 -0.376645827 -1.4288760716 0 0.9756350853 0.0508816493 1.7767026498 0 1.1821062301 -0.8833855332 1.5388857798 0 1.4269641359 0.2322649027 2.6098875891 0 -1.6787098662 0.6887632065 1.091141473 0 -1.5245410578 1.4632891933 0.5116368769 0 -0.7871890292 0.4605879045 1.4223653095