Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF79 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0985,-2.1239,1.3183;-.1923,-2.1789,.9373;-.9745,-2.2742,2.2603;1.4797,.8599,.5087;-1.7492,.5298,1.0971;-1.8394,.6814,.1311;-1.9751,.9027,-1.6104;-2.2606,.036,-1.914;-1.544,-.4275,1.1783;-1.0503,.9852,-1.9353;1.9282,.3705,-.2337;2.8559,.6252,-.1975;1.3985,-2.2558,.2518;1.2596,-2.6294,-.6238;1.638,-1.3187,.0827;.5955,1.1195,-2.4873;.7543,2.0634,-2.5857;1.1181,.8632,-1.6962;.605,1.5919,1.6942;-.2987,1.2224,1.5023;.8761,1.1607,2.5108; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071489/Gau-40805.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071489/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF7 #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/ CONF79 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 4 5 5 5 6 7 7 10 11 11 11 13 13 16 16 19 19 2 3 9 13 11 19 6 9 20 7 8 10 16 12 15 18 14 15 17 18 20 21 0.9846 0.9619 1.7596 1.734 0.9958 1.6451 0.982 0.9824 1.6577 1.7607 0.9617 0.9837 1.7411 0.9627 1.7428 1.743 0.9621 0.9819 0.9622 0.9821 0.995 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 6 6 8 4 4 4 12 12 15 2 2 14 10 10 17 4 4 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 20 20 8 10 10 12 15 18 15 18 18 14 15 15 17 18 18 20 21 21 104.5767 104.8382 105.1358 104.5353 104.8554 101.7757 102.8218 105.3547 104.5012 106.0167 105.4259 106.0968 114.2139 113.8641 110.418 104.1543 104.4443 104.4258 105.3129 103.151 104.5133 100.2948 105.2046 104.659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 1 7 11 11 5 1 11 5 1 7 11 11 5 2 4 6 9 10 15 18 20 2 4 6 9 10 15 18 20 13 19 7 5 16 13 16 19 13 19 7 5 16 13 16 19 7 1 4 4 1 5 5 13 7 1 4 4 1 5 5 13 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.1759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.2948 179.2674 177.4077 179.1451 175.8769 175.677 176.0229 179.8896 182.9757 178.2407 180.321 180.3094 178.0498 181.2476 178.0961 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 3 3 9 9 9 9 20 20 6 6 9 9 6 6 8 8 4 4 12 12 18 18 4 4 12 12 15 15 12 12 15 15 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 5 13 13 13 13 7 7 7 7 19 19 19 19 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 6 20 6 20 14 15 14 15 8 10 8 10 4 21 4 21 17 18 17 18 2 14 2 14 2 14 10 17 10 17 10 17 20 21 20 21 20 21 68.2581 -40.1415 177.8801 69.4805 147.0586 -103.7721 -102.6079 6.5613 27.9615 -80.9652 134.2323 25.3057 -49.6322 -157.7007 58.4493 -49.6192 -98.8668 10.3829 153.3513 -97.399 34.2996 142.3374 150.6538 -101.3084 -79.0311 29.0067 -45.0501 64.2722 -161.5053 -52.1829 67.8326 177.1549 179.8218 -72.3428 -58.0478 49.7876 57.541 165.3764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 381.8468416279 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= 2.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 39 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00077 0.00168 0.00300 0.00327 0.00378 0.00473 0.00651 0.00769 0.00980 0.01086 0.01291 0.01491 0.01544 0.01658 0.01915 0.01989 0.02523 0.03012 0.03897 0.04162 0.04364 0.04515 0.05088 0.05262 0.05842 0.06075 0.06245 0.06561 0.06687 0.06959 0.07105 0.07485 0.07775 0.07845 0.07923 0.08453 0.08830 0.08929 0.09594 0.09833 0.11490 0.12570 0.44558 0.45623 0.48634 0.49084 0.49532 0.49874 0.50929 0.51259 0.54942 0.54984 0.55082 0.55156 0.55284 0.55663 -8.88170418e-08 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 1.86176 1.82369 3.41149 3.33955 1.87095 3.25990 1.85626 1.85512 3.27640 3.39442 1.82357 1.86140 3.34068 1.82389 3.34997 3.34812 1.82395 1.85793 1.82374 1.85796 1.87144 1.82393 1.83557 1.81422 1.91287 1.83296 1.82900 1.79786 1.91190 1.85216 1.83600 1.85969 1.93029 1.90986 2.04876 2.05383 1.65475 1.90150 1.86248 1.83480 1.91017 1.85989 1.83630 1.76265 1.93002 1.83679 3.09001 3.04050 3.10129 3.09820 3.11989 3.07113 3.05101 3.08530 3.14253 3.24083 3.16371 3.14537 3.19098 3.15898 3.21972 3.08177 1.09997 -0.80093 3.04778 1.14688 2.58767 -1.73255 -1.68612 0.27684 0.77593 -1.19850 2.65689 0.68245 -0.93862 -2.93968 0.96430 -1.03676 -2.11822 -0.14995 2.13933 -2.17558 0.40136 2.40806 2.53471 -1.74177 -1.56258 0.44412 -0.58447 1.44912 -2.73158 -0.69798 1.38625 -2.86335 -3.07111 -1.14808 -0.79453 1.12850 0.95958 2.88261 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00003 -0.00002 0.00007 0.00006 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00003 0.00003 0.00000 0.00001 0.00003 0.00004 0.00001 0.00000 0.00005 -0.00014 -0.00003 0.00026 0.00002 -0.00001 -0.00050 0.00004 0.00000 -0.00003 0.00042 -0.00000 0.00020 0.00011 -0.00001 -0.00003 0.00000 -0.00002 0.00006 -0.00000 0.00001 0.00036 0.00029 -0.00000 0.00009 -0.00001 -0.00082 -0.00038 -0.00001 -0.00000 0.00003 0.00024 0.00029 -0.00031 -0.00024 -0.00011 -0.00016 0.00006 -0.00073 0.00000 0.00001 -0.00028 -0.00002 0.00002 -0.00018 0.00007 0.00017 0.00007 0.00006 0.00000 0.00004 0.00024 -0.00003 -0.00001 -0.00018 -0.00018 -0.00002 0.00004 0.00002 0.00002 0.00062 0.00054 0.00094 0.00085 -0.00118 -0.00128 -0.00071 -0.00080 -0.00014 0.00046 -0.00010 0.00050 -0.00019 -0.00011 -0.00014 -0.00006 -0.00033 -0.00064 0.00077 0.00046 0.00058 0.00042 0.00082 0.00066 0.00041 0.00025 0.00078 -0.00003 0.00080 -0.00001 0.00077 -0.00004 -0.00067 -0.00078 -0.00025 -0.00036 -0.00041 -0.00051 0.00001 0.00000 0.00004 -0.00014 -0.00004 0.00026 0.00002 -0.00001 -0.00051 0.00006 0.00000 -0.00003 0.00043 -0.00000 0.00020 0.00010 -0.00001 -0.00003 0.00000 -0.00002 0.00006 -0.00000 0.00001 0.00036 0.00025 0.00000 0.00007 -0.00001 -0.00081 -0.00039 -0.00000 -0.00000 0.00003 0.00025 0.00026 -0.00032 -0.00022 -0.00014 -0.00016 0.00006 -0.00071 0.00002 0.00002 -0.00028 -0.00004 0.00003 -0.00019 0.00006 0.00018 0.00008 0.00006 -0.00000 0.00001 0.00025 -0.00002 0.00000 -0.00017 -0.00016 -0.00002 0.00004 0.00003 0.00002 0.00061 0.00053 0.00091 0.00083 -0.00111 -0.00122 -0.00068 -0.00078 -0.00012 0.00047 -0.00009 0.00050 -0.00020 -0.00011 -0.00015 -0.00006 -0.00036 -0.00064 0.00073 0.00045 0.00058 0.00039 0.00080 0.00061 0.00039 0.00020 0.00076 -0.00001 0.00079 0.00001 0.00076 -0.00002 -0.00065 -0.00075 -0.00025 -0.00035 -0.00037 -0.00048 1.86177 1.82369 3.41153 3.33941 1.87091 3.26017 1.85628 1.85511 3.27588 3.39448 1.82357 1.86137 3.34111 1.82388 3.35018 3.34822 1.82394 1.85791 1.82375 1.85794 1.87150 1.82393 1.83558 1.81458 1.91312 1.83296 1.82907 1.79784 1.91110 1.85177 1.83599 1.85969 1.93032 1.91011 2.04902 2.05351 1.65453 1.90136 1.86231 1.83486 1.90946 1.85991 1.83632 1.76237 1.92998 1.83682 3.08982 3.04057 3.10147 3.09827 3.11995 3.07113 3.05103 3.08555 3.14251 3.24083 3.16354 3.14521 3.19096 3.15902 3.21975 3.08178 1.10057 -0.80040 3.04869 1.14772 2.58656 -1.73377 -1.68680 0.27606 0.77581 -1.19804 2.65680 0.68295 -0.93882 -2.93979 0.96415 -1.03682 -2.11857 -0.15059 2.14007 -2.17513 0.40194 2.40845 2.53551 -1.74117 -1.56219 0.44432 -0.58371 1.44911 -2.73079 -0.69797 1.38701 -2.86336 -3.07175 -1.14883 -0.79477 1.12815 0.95921 2.88213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.001714 0.000549 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.440643e-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 4 5 5 5 6 7 7 10 11 11 11 13 13 16 16 19 19 2 3 9 13 11 19 6 9 20 7 8 10 16 12 15 18 14 15 17 18 20 21 0.9852 0.9651 1.8053 1.7672 0.9901 1.7251 0.9823 0.9817 1.7338 1.7963 0.965 0.985 1.7678 0.9652 1.7727 1.7717 0.9652 0.9832 0.9651 0.9832 0.9903 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 6 6 8 4 4 4 12 12 15 2 2 14 10 10 17 4 4 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 20 20 8 10 10 12 15 18 15 18 18 14 15 15 17 18 18 20 21 21 105.1705 103.9473 109.5993 105.0211 104.7942 103.0096 109.5439 106.1208 105.1948 106.5522 110.5977 109.427 117.3851 117.6757 94.8101 108.9479 106.712 105.126 109.4446 106.5638 105.2123 100.9926 110.5821 105.2404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 1 7 11 11 5 1 11 5 1 7 11 11 2 4 6 9 10 15 18 20 2 4 6 9 10 15 18 13 19 7 5 16 13 16 19 13 19 7 5 16 13 16 7 1 4 4 1 5 5 13 7 1 4 4 1 5 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.0444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.2081 177.6908 177.5135 178.7567 175.963 174.8103 176.7747 180.0536 185.6861 181.2675 180.2163 182.8296 180.9962 184.4763 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 9 9 9 9 20 20 6 6 9 9 6 6 8 8 4 4 12 12 18 18 4 4 12 12 15 15 12 12 15 15 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 5 13 13 13 13 7 7 7 7 19 19 19 19 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 6 20 6 20 14 15 14 15 8 10 8 10 4 21 4 21 17 18 17 18 2 14 2 14 2 14 10 17 10 17 10 17 20 21 20 21 20 63.0234 -45.8899 174.6248 65.7115 148.2624 -99.268 -96.6077 15.8619 44.4577 -68.6692 152.2286 39.1016 -53.7792 -168.4315 55.2502 -59.4021 -121.3649 -8.5914 122.5748 -124.6517 22.9961 137.9717 145.2281 -99.7963 -89.5293 25.4463 -33.4878 83.0283 -156.5078 -39.9916 79.4262 -164.0576 -175.9615 -65.78 -45.5229 64.6586 54.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0168661203 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0985,-2.1239,1.3183;-.1923,-2.1789,.9373;-.9745,-2.2741,2.2603;1.4797,.8599,.5087;-1.7492,.5298,1.0971;-1.8394,.6814,.1311;-1.9751,.9027,-1.6104;-2.2606,.036,-1.914;-1.544,-.4275,1.1783;-1.0503,.9852,-1.9353;1.9282,.3705,-.2337;2.8559,.6252,-.1975;1.3985,-2.2558,.2518;1.2596,-2.6294,-.6238;1.6379,-1.3187,.0827;.5955,1.1195,-2.4873;.7543,2.0634,-2.5857;1.1181,.8632,-1.6962;.605,1.5919,1.6942;-.2987,1.2223,1.5023;.8761,1.1607,2.5108; 0.000000 0.984566 0.000000 0.961942 1.539943 0.000000 4.025612 3.494773 4.348987 0.000000 2.741294 3.128368 3.132962 3.298658 0.000000 3.135033 3.397716 3.743937 3.345319 0.981969 0.000000 4.301862 4.377812 5.106443 4.053161 2.742334 1.760704 0.000000 4.057565 4.160984 4.941257 4.531908 3.093872 2.185491 0.961660 0.000000 1.759555 2.225467 2.214783 3.353863 0.982394 1.553571 3.119606 3.207934 0.000000 4.500537 4.358839 5.313408 3.519925 3.145016 2.232691 0.983672 1.538225 3.454539 0.000000 4.217980 3.516662 4.651869 0.995849 3.914032 3.797998 4.173069 4.525658 3.832289 3.484984 0.000000 5.048980 4.294424 5.396221 1.564446 4.784524 4.707102 5.040978 5.428789 4.728591 4.290428 0.962675 0.000000 2.718469 1.733969 3.109055 3.127292 4.287500 4.373377 4.982505 4.830391 3.586062 4.613503 2.722766 3.259735 0.000000 3.096458 2.179014 3.665522 3.675081 4.689931 4.597368 4.890061 4.600145 3.994568 4.485687 3.098168 3.650004 0.962074 0.000000 3.108593 2.195505 3.532753 2.225396 3.989826 4.011831 4.566724 4.584832 3.481287 4.075133 1.742808 2.310924 0.981930 1.536381 0.000000 5.279346 4.819478 6.043282 3.134455 4.323541 3.602316 2.724732 3.108051 4.517399 1.741139 2.723176 3.255193 4.420355 4.238820 3.692623 0.000000 6.017304 5.595068 6.729599 3.398536 4.709855 4.002322 3.122251 3.694760 5.065040 2.200541 3.126689 3.491179 5.207864 5.111452 4.397638 0.962241 0.000000 4.787830 4.231633 5.465911 2.234347 4.016857 3.481250 3.094669 3.485305 4.124968 2.184990 1.743005 2.307055 3.688000 3.656281 2.862685 0.982099 1.537555 0.000000 4.104919 3.927788 4.214474 1.645125 2.650789 3.040921 4.248735 4.863241 2.993651 4.034971 2.638058 3.095050 4.185108 4.860182 3.483567 4.208026 4.308369 3.505556 0.000000 3.445439 3.449510 3.640995 2.069161 1.657670 2.132321 3.549863 4.114350 2.092285 3.526820 2.949297 3.632773 4.067189 4.667448 3.496082 4.089862 4.304465 3.516663 0.994959 0.000000 4.013728 3.843257 3.909752 2.112632 3.047770 3.642356 5.017957 5.539193 3.186648 4.848654 3.043568 3.397184 4.129019 4.933380 3.552944 5.006060 5.177247 4.224421 0.962432 1.549477 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:-2.4067,.9529,-.8768;-2.1794,-.0003,-.9727;-3.1955,.9594,-.3263;.1998,-1.2438,1.2648;-.4133,1.951,.7184;.3934,1.9079,.1602;1.8117,1.7962,-.8772;1.4399,1.8963,-1.7584;-1.133,1.62,.1375;2.0925,.8545,-.8339;.3965,-1.8731,.5185;.5336,-2.7343,.9264;-1.7548,-1.6733,-1.1383;-1.3742,-1.7333,-2.0199;-.9908,-1.7931,-.5333;2.5647,-.8192,-.7481;3.2831,-.8482,-.1086;1.8075,-1.2416,-.2868;-.1465,-.0915,2.3868;-.2498,.7042,1.7985;-1.0393,-.2908,2.686; 1.1258240 0.9587598 0.8212024 -19.12840 -19.12338 -19.12307 -19.12103 -19.12072 -19.12072 -19.10826 -1.03024 -1.01909 -1.01652 -1.01438 -1.00392 -0.99845 -0.98851 -0.54197 -0.53236 -0.53185 -0.52992 -0.52906 -0.52755 -0.52237 -0.43394 -0.42835 -0.42001 -0.39769 -0.39136 -0.39001 -0.37534 -0.32900 -0.32448 -0.32351 -0.32184 -0.32097 -0.31900 -0.31125 0.00564 0.04564 0.05064 0.05643 0.08169 0.09054 0.10565 0.11415 0.11865 0.13423 0.14050 0.14543 0.14968 0.15820 0.16101 0.16907 0.17542 0.18246 0.19403 0.19865 0.21519 0.21961 0.22335 0.22996 0.23558 0.24279 0.25140 0.26567 0.26917 0.27903 0.28775 0.29135 0.29581 0.31106 0.31339 0.34320 0.37084 0.38183 0.40382 0.42809 0.45320 0.46787 0.48821 0.50954 0.51550 0.53419 0.54410 0.55398 0.57203 0.58184 0.61422 0.62839 0.63959 0.64567 0.65233 0.68215 0.93240 0.94441 0.95076 0.96133 0.97193 0.99015 0.99770 1.00221 1.01394 1.02016 1.03711 1.05740 1.06862 1.08013 1.08651 1.09523 1.10872 1.11794 1.12265 1.12836 1.16466 1.19895 1.22294 1.24087 1.25729 1.28303 1.29625 1.29994 1.31082 1.32393 1.33787 1.34699 1.36647 1.39242 1.40788 1.41399 1.42542 1.45020 1.45493 1.46899 1.49608 1.53451 1.58300 1.59625 1.61576 1.62103 1.63978 1.65924 1.67932 1.71036 1.73604 1.74577 1.75627 1.79938 1.80847 1.83678 2.01263 2.02013 2.03154 2.03732 2.04740 2.05983 2.28644 2.29653 2.33157 2.34947 2.37102 2.40708 2.43044 2.45185 2.59326 2.60694 2.63102 2.63399 2.65157 2.66638 2.71761 2.73456 2.74265 2.77067 2.78727 2.82031 2.84159 2.85600 3.06534 3.07176 3.08441 3.08956 3.10438 3.11732 3.11759 3.12024 3.13465 3.14278 3.15361 3.17673 3.18555 3.19013 3.28776 3.30298 3.31542 3.31653 3.34205 3.34410 3.35964 3.65822 3.68228 3.68622 3.72690 3.72878 3.74417 3.76925 3.90240 3.90471 3.91676 3.92862 3.93164 3.94019 3.95846 4.99158 5.00387 5.00695 5.01418 5.02234 5.04344 5.07140 5.39289 5.39486 5.40413 5.41149 5.42220 5.45476 5.47756 5.66519 5.66929 5.67294 5.67786 5.68609 5.68923 5.75447 49.87447 49.88639 49.89368 49.92098 49.92834 49.95093 49.97567 1-A. -0.9591 -5.9213 0.3891 6.0110 -45.3137 -53.4674 -46.5742 -5.8311 -3.5363 -7.5840 3.1380 -5.0157 1.8776 -5.8311 -3.5363 -7.5840 -5.4533 -52.8779 -23.4471 8.2248 -3.0040 35.7575 -12.9283 -12.5450 3.0034 -9.4802 -693.2314 -669.5028 -449.2207 -89.4416 4.9879 -46.8128 -60.6336 -39.3774 -14.4150 -305.1087 -231.6188 -163.9074 -9.0262 4.4688 33.6336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.062,-2.199,1.3493;-.1887,-2.2281,.8942;-.8737,-2.4136,2.2712;1.5578,.9415,.6161;-1.7934,.482,1.1466;-1.8824,.6485,.1827;-1.9776,.9998,-1.5763;-2.4699,.2981,-2.0195;-1.5625,-.4693,1.2202;-1.0574,.9264,-1.9201;2.0178,.4532,-.1121;2.9499,.6983,-.0615;1.3481,-2.215,.0218;1.1952,-2.5028,-.8868;1.6243,-1.2742,-.0502;.6248,.8266,-2.4542;.8863,1.6666,-2.8509;1.1724,.7434,-1.6419;.5495,1.7121,1.7846;-.3207,1.2772,1.5992;.7884,1.4316,2.6766; 0.000000 0.985202 0.000000 0.965053 1.549054 0.000000 4.155020 3.629658 4.461888 0.000000 2.786368 3.159679 3.239573 3.423936 0.000000 3.184769 3.413249 3.841357 3.479763 0.982291 0.000000 4.430616 4.441122 5.260542 4.160373 2.777876 1.796251 0.000000 4.423420 4.480571 5.320805 4.856155 3.242810 2.305959 0.964990 0.000000 1.805283 2.255448 2.314989 3.477330 0.981688 1.558349 3.186116 3.450797 0.000000 4.522960 4.315792 5.362442 3.642988 3.184940 2.275812 0.985010 1.549102 3.473400 0.000000 4.319158 3.615359 4.717959 0.990063 4.013755 3.916160 4.290126 4.878612 3.929936 3.598483 0.000000 5.145924 4.396407 5.453933 1.567233 4.899540 4.838735 5.163849 5.776471 4.834051 4.423182 0.965160 0.000000 2.751575 1.767215 3.167895 3.218839 4.290460 4.319934 4.893767 5.005908 3.599331 4.407428 2.754244 3.325697 0.000000 3.191706 2.272083 3.776312 3.775352 4.687744 4.532748 4.775970 4.749770 4.022298 4.230955 3.164610 3.742625 0.965194 0.000000 3.167058 2.255869 3.595415 2.314672 4.024590 4.006015 4.524786 4.807543 3.523848 3.940877 1.772730 2.376571 0.983175 1.547087 0.000000 5.144603 4.604956 5.922334 3.210985 4.351203 3.642972 2.751933 3.169445 4.468275 1.767814 2.750501 3.338789 3.988122 3.723861 3.345408 0.000000 6.031707 5.509200 6.781003 3.605114 4.956307 4.231448 3.204837 3.718603 5.208968 2.278695 3.202153 3.602349 4.851064 4.619250 4.127625 0.965084 0.000000 4.753719 4.136981 5.428193 2.299170 4.079255 3.559484 3.161057 3.688756 4.140302 2.254514 1.771747 2.378889 3.398648 3.332939 2.609291 0.983190 1.547904 0.000000 4.252437 4.106454 4.391299 1.725067 2.722007 3.100223 4.264839 5.058337 3.088296 4.113831 2.708855 3.193395 4.378050 5.031696 3.665978 4.330966 4.647961 3.614839 0.000000 3.563179 3.577976 3.792020 2.146651 1.733794 2.200160 3.592496 4.321169 2.176250 3.612612 3.012642 3.713508 4.179578 4.771399 3.607396 4.186593 4.627360 3.608206 0.990324 0.000000 4.285666 4.186285 4.208577 2.253462 3.147756 3.737147 5.091621 5.827068 3.355780 4.979132 3.200866 3.564729 4.545222 5.323741 3.931331 5.169013 5.533455 4.389854 0.965181 1.553975 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:-2.517,.5549,-1.0436;-2.1191,-.3456,-1.0808;-3.3406,.447,-.5525;.2782,-1.1261,1.5304;-.6933,1.9906,.498;.1395,1.9846,-.0229;1.695,1.9237,-.919;1.5393,2.1242,-1.85;-1.344,1.5085,-.0569;1.9835,.9821,-.9024;.5539,-1.8066,.8663;.7492,-2.6114,1.3621;-1.3229,-1.922,-1.1462;-.8305,-1.9903,-1.9735;-.6391,-1.9228,-.4398;2.4616,-.716,-.788;3.326,-.7785,-.3634;1.835,-1.142,-.1614;-.1947,.2181,2.5027;-.4049,.8902,1.8064;-1.0342,.0389,2.9441; 1.0471280 0.9514446 0.8346533 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= 2.93D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -3.77331765e-01 -2.32960358e+00 1.53078228e-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 -0.002228663 0.000069780 -0.001228708 0.001757147 -0.000383891 -0.000585204 -0.000293329 -0.001082729 0.003496250 0.000303582 0.000100641 -0.000329905 -0.001774962 0.000784977 0.001299959 -0.000761879 0.000591216 -0.001366412 -0.001414861 0.002399819 0.001216186 -0.002017719 -0.003056333 -0.001540624 -0.000131889 -0.001284039 0.000232318 0.002030603 0.000290871 -0.001214752 -0.000517522 -0.001080403 -0.000858562 0.002919316 0.000615217 -0.000203173 0.000023399 -0.001608239 0.002136872 0.000045477 -0.002170606 -0.003099154 0.000765261 0.002691818 -0.000458976 -0.001363148 -0.001381389 -0.001632575 0.000613237 0.003287810 -0.001228858 0.001595076 -0.000979217 0.002018178 0.000008989 0.002388363 0.000163158 -0.000670532 0.000275942 -0.000002176 0.001112417 -0.000469606 0.003186157 0.003496250 0.001541148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359590973099 -535.359596166587 -0.000005193487 -535.359596183641 -0.000000017054 -535.359596224913 -0.000000041272 -535.359596226476 -0.000000001563 -535.359596226522 -0.000000000046 -535.359596226543 -0.000000000022 -535.359596227 7 5.335136246450e+02 -2.020562956546e+03 5.745225356345e+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) PT7616.700S Mon Apr 24 19:32:08 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 -0.732891 0.420991 0.308032 0.453008 -0.826011 0.415857 -0.746370 0.309138 0.412445 0.434638 -0.778957 0.335171 -0.732411 0.309123 0.427585 -0.756183 0.316106 0.435873 -0.753514 0.438167 0.310205 -0.00000 -19.13112 -19.12401 -19.12401 -19.12237 -19.12142 -19.12135 -19.10962 -1.02758 -1.01647 -1.01463 -1.01235 -1.00285 -0.99956 -0.98938 -0.54332 -0.53399 -0.53103 -0.52951 -0.52927 -0.52730 -0.52217 -0.43286 -0.42521 -0.41777 -0.39642 -0.38930 -0.38651 -0.37222 -0.33118 -0.32436 -0.32385 -0.32298 -0.32136 -0.31982 -0.31232 0.00516 0.04572 0.04974 0.05264 0.08126 0.08802 0.10498 0.11393 0.11746 0.13428 0.13691 0.14528 0.14889 0.15682 0.15747 0.16478 0.17496 0.18269 0.18931 0.20072 0.20913 0.21811 0.22455 0.23071 0.23657 0.24337 0.25398 0.26497 0.27142 0.27647 0.27937 0.28511 0.28800 0.29880 0.30428 0.32316 0.35449 0.36345 0.39255 0.42115 0.44091 0.45626 0.48973 0.50872 0.51215 0.52236 0.55196 0.56194 0.57561 0.58440 0.59568 0.61201 0.62291 0.63291 0.64708 0.66376 0.93633 0.95395 0.96709 0.97215 0.97526 0.98559 0.99413 1.00511 1.01541 1.02632 1.04367 1.05569 1.06677 1.07965 1.08178 1.08471 1.09840 1.10406 1.11112 1.11489 1.12384 1.20928 1.23357 1.26011 1.26627 1.27913 1.28636 1.29856 1.30934 1.31397 1.33158 1.33767 1.34640 1.38213 1.38794 1.39495 1.41159 1.41807 1.43822 1.45902 1.48000 1.51880 1.57957 1.58603 1.59888 1.60971 1.63657 1.65137 1.67202 1.71438 1.73249 1.74122 1.76195 1.78377 1.80755 1.82781 2.02018 2.02234 2.02870 2.03624 2.04346 2.05788 2.25549 2.28301 2.29418 2.31110 2.33226 2.35285 2.39545 2.41611 2.56603 2.56882 2.58408 2.59758 2.60668 2.62015 2.69884 2.70584 2.71351 2.74582 2.77539 2.78868 2.79002 2.83002 3.06583 3.07006 3.08607 3.09224 3.10056 3.11053 3.11519 3.11998 3.13376 3.13963 3.15317 3.16719 3.18028 3.18262 3.28493 3.30241 3.30594 3.31345 3.33066 3.33528 3.34871 3.67826 3.67950 3.69118 3.72068 3.72371 3.73685 3.74657 3.89224 3.90381 3.90572 3.91173 3.91784 3.92908 3.93963 4.99354 4.99498 5.00037 5.00763 5.01394 5.03239 5.04033 5.36874 5.38161 5.39734 5.40061 5.41452 5.44373 5.47260 5.64398 5.65387 5.65986 5.66740 5.67336 5.68597 5.74666 49.86717 49.87562 49.88443 49.90867 49.91396 49.94235 49.95215 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 -0.737326 0.420462 0.312453 0.426592 -0.812819 0.413079 -0.748169 0.314697 0.406770 0.427273 -0.752635 0.338639 -0.727213 0.311410 0.417225 -0.749773 0.322716 0.423244 -0.741724 0.420615 0.314481 0.00000 2.46260533e-01 -2.35068701e+00 3.06549895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6259 -5.9749 0.7792 6.0579 -40.0913 -54.1221 -43.5418 -5.0655 -6.8032 -9.5107 5.8271 -8.2037 2.3766 -5.0655 -6.8032 -9.5107 1.8902 -45.0194 -9.8420 18.2495 -10.9616 25.4140 -6.2607 -13.0503 1.0633 -10.7023 -555.9936 -715.8407 -469.4010 -64.3234 -20.9365 -45.3758 -73.6923 -68.5116 -34.2283 -293.4065 -230.9517 -154.2808 -14.3661 1.0982 23.5065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3595962 1.877E-9 1.229E-5 -0.7761158,-6.7197326,7.4958483,7.2902988,3.0215292,-2.4618486 C01 [X(H14O7)] 2.341116 -0.3012562 -0.3297987 0.000010698 0.000028610 -0.000002143 0.000000404 -0.000010969 0.000015261 0.000009450 -0.000009203 0.000002748 0.000015794 -0.000000324 -0.000005995 0.000020487 -0.000001115 0.000009527 0.000005311 -0.000007939 0.000008375 -0.000002764 0.000003886 -0.000026246 -0.000006499 -0.000004953 0.000019292 -0.000003985 0.000003160 0.000001892 -0.000021837 0.000007190 0.000009623 -0.000017543 -0.000008186 0.000010897 -0.000003536 0.000013967 -0.000016527 -0.000001748 0.000010847 -0.000023097 0.000002504 -0.000002178 0.000012756 -0.000004233 -0.000008865 0.000001435 0.000014580 -0.000007350 0.000008923 -0.000019970 -0.000001183 -0.000001847 0.000010166 -0.000005245 -0.000015512 -0.000010066 -0.000011195 0.000024992 -0.000014403 -0.000005406 -0.000020651 0.000017189 0.000016452 -0.000013702 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.062,-2.199,1.3493;-.1887,-2.2281,.8942;-.8737,-2.4136,2.2712;1.5578,.9415,.6161;-1.7934,.482,1.1466;-1.8824,.6485,.1827;-1.9776,.9998,-1.5763;-2.4699,.2981,-2.0195;-1.5625,-.4693,1.2202;-1.0574,.9264,-1.9201;2.0178,.4532,-.1121;2.9499,.6983,-.0615;1.3481,-2.215,.0218;1.1952,-2.5028,-.8868;1.6243,-1.2742,-.0502;.6248,.8266,-2.4542;.8863,1.6666,-2.8509;1.1724,.7434,-1.6419;.5495,1.7121,1.7846;-.3207,1.2772,1.5992;.7884,1.4316,2.6766; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF79 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:-1.062,-2.199,1.3493;-.1887,-2.2281,.8942;-.8737,-2.4136,2.2712;1.5578,.9415,.6161;-1.7934,.482,1.1466;-1.8824,.6485,.1827;-1.9776,.9998,-1.5763;-2.4699,.2981,-2.0195;-1.5625,-.4693,1.2202;-1.0574,.9264,-1.9201;2.0178,.4532,-.1121;2.9499,.6983,-.0615;1.3481,-2.215,.0218;1.1952,-2.5028,-.8868;1.6243,-1.2742,-.0502;.6248,.8266,-2.4542;.8863,1.6666,-2.8509;1.1724,.7434,-1.6419;.5495,1.7121,1.7846;-.3207,1.2772,1.5992;.7884,1.4316,2.6766; Optimization 7H2O-solo/ CONF79 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/CONF79/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 4 5 5 5 6 7 7 10 11 11 11 13 13 16 16 19 19 2 3 9 13 11 19 6 9 20 7 8 10 16 12 15 18 14 15 17 18 20 21 0.9852 0.9651 1.8053 1.7672 0.9901 1.7251 0.9823 0.9817 1.7338 1.7963 0.965 0.985 1.7678 0.9652 1.7727 1.7717 0.9652 0.9832 0.9651 0.9832 0.9903 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 6 6 8 4 4 4 12 12 15 2 2 14 10 10 17 4 4 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 20 20 8 10 10 12 15 18 15 18 18 14 15 15 17 18 18 20 21 21 105.1705 103.9473 109.5993 105.0211 104.7942 103.0096 109.5439 106.1208 105.1948 106.5522 110.5977 109.427 117.3851 117.6757 94.8101 108.9479 106.712 105.126 109.4446 106.5638 105.2123 100.9926 110.5821 105.2404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 5 1 7 11 11 5 1 11 5 1 7 11 11 5 2 4 6 9 10 15 18 20 2 4 6 9 10 15 18 20 13 19 7 5 16 13 16 19 13 19 7 5 16 13 16 19 7 1 4 4 1 5 5 13 7 1 4 4 1 5 5 13 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.0444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.2081 177.6908 177.5135 178.7567 175.963 174.8103 176.7747 180.0536 185.6861 181.2675 180.2163 182.8296 180.9962 184.4763 176.5722 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 3 3 9 9 9 9 20 20 6 6 9 9 6 6 8 8 4 4 12 12 18 18 4 4 12 12 15 15 12 12 15 15 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 5 13 13 13 13 7 7 7 7 19 19 19 19 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 6 20 6 20 14 15 14 15 8 10 8 10 4 21 4 21 17 18 17 18 2 14 2 14 2 14 10 17 10 17 10 17 20 21 20 21 20 21 63.0234 -45.8899 174.6248 65.7115 148.2624 -99.268 -96.6077 15.8619 44.4577 -68.6692 152.2286 39.1016 -53.7792 -168.4315 55.2502 -59.4021 -121.3649 -8.5914 122.5748 -124.6517 22.9961 137.9717 145.2281 -99.7963 -89.5293 25.4463 -33.4878 83.0283 -156.5078 -39.9916 79.4262 -164.0576 -175.9615 -65.78 -45.5229 64.6586 54.98 165.1615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00038 0.00081 0.00114 0.00154 0.00208 0.00233 0.00258 0.00345 0.00421 0.00473 0.00546 0.00604 0.00781 0.00786 0.00904 0.01127 0.01156 0.01207 0.01300 0.01336 0.01399 0.01417 0.01489 0.01558 0.01648 0.01697 0.01716 0.01743 0.01846 0.01872 0.01906 0.01940 0.02010 0.02078 0.02233 0.04552 0.05423 0.05672 0.06419 0.06606 0.06707 0.06734 0.41463 0.42194 0.43755 0.44678 0.44775 0.45176 0.46526 0.46645 0.52657 0.52691 0.52693 0.52704 0.52730 0.52735 Angle between quadratic step and forces= 66.78 degrees. 1 2 3 0.00207805 0.00000482 0.00000000 0.00000574 0.00000197 0.00000197 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 1.86176 1.82369 3.41149 3.33955 1.87095 3.25990 1.85626 1.85512 3.27640 3.39442 1.82357 1.86140 3.34068 1.82389 3.34997 3.34812 1.82395 1.85793 1.82374 1.85796 1.87144 1.82393 1.83557 1.81422 1.91287 1.83296 1.82900 1.79786 1.91190 1.85216 1.83600 1.85969 1.93029 1.90986 2.04876 2.05383 1.65475 1.90150 1.86248 1.83480 1.91017 1.85989 1.83630 1.76265 1.93002 1.83679 3.09001 3.04050 3.10129 3.09820 3.11989 3.07113 3.05101 3.08530 3.14253 3.24083 3.16371 3.14537 3.19098 3.15898 3.21972 3.08177 1.09997 -0.80093 3.04778 1.14688 2.58767 -1.73255 -1.68612 0.27684 0.77593 -1.19850 2.65689 0.68245 -0.93862 -2.93968 0.96430 -1.03676 -2.11822 -0.14995 2.13933 -2.17558 0.40136 2.40806 2.53471 -1.74177 -1.56258 0.44412 -0.58447 1.44912 -2.73158 -0.69798 1.38625 -2.86335 -3.07111 -1.14808 -0.79453 1.12850 0.95958 2.88261 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00090 -0.00005 -0.00003 0.00016 -0.00003 0.00002 -0.00131 0.00136 0.00001 -0.00005 0.00084 0.00000 0.00026 -0.00014 -0.00003 -0.00008 -0.00000 0.00002 0.00010 -0.00004 0.00002 0.00114 0.00223 -0.00011 0.00073 0.00053 -0.00447 -0.00217 -0.00006 -0.00003 0.00146 -0.00025 0.00261 -0.00277 -0.00101 0.00035 -0.00038 0.00013 -0.00168 0.00101 0.00002 -0.00042 0.00025 0.00029 -0.00055 -0.00025 0.00062 -0.00001 0.00038 -0.00051 0.00019 0.00026 -0.00036 0.00028 -0.00140 -0.00092 -0.00019 0.00010 -0.00020 -0.00011 0.00150 0.00063 0.00301 0.00215 -0.00380 -0.00377 -0.00089 -0.00086 -0.00485 -0.00139 -0.00405 -0.00058 -0.00113 -0.00141 -0.00082 -0.00110 0.00191 0.00171 0.00799 0.00779 0.00018 0.00037 0.00337 0.00357 0.00056 0.00076 -0.00083 -0.00229 0.00164 0.00018 0.00034 -0.00112 -0.00383 -0.00366 0.00081 0.00098 -0.00003 0.00014 -0.00002 -0.00000 -0.00090 -0.00005 -0.00003 0.00016 -0.00003 0.00002 -0.00131 0.00136 0.00001 -0.00005 0.00084 0.00000 0.00026 -0.00014 -0.00003 -0.00007 -0.00000 0.00002 0.00009 -0.00004 0.00001 0.00114 0.00223 -0.00011 0.00074 0.00053 -0.00447 -0.00218 -0.00007 -0.00004 0.00146 -0.00025 0.00261 -0.00277 -0.00101 0.00035 -0.00038 0.00013 -0.00168 0.00101 0.00002 -0.00042 0.00025 0.00029 -0.00055 -0.00025 0.00063 -0.00001 0.00038 -0.00051 0.00019 0.00026 -0.00036 0.00028 -0.00140 -0.00092 -0.00019 0.00010 -0.00019 -0.00011 0.00150 0.00063 0.00302 0.00215 -0.00380 -0.00377 -0.00089 -0.00086 -0.00485 -0.00139 -0.00404 -0.00059 -0.00113 -0.00141 -0.00082 -0.00110 0.00191 0.00171 0.00799 0.00779 0.00017 0.00037 0.00337 0.00357 0.00056 0.00076 -0.00082 -0.00229 0.00164 0.00018 0.00034 -0.00112 -0.00383 -0.00366 0.00081 0.00098 -0.00003 0.00014 1.86174 1.82368 3.41059 3.33950 1.87092 3.26006 1.85623 1.85514 3.27509 3.39579 1.82357 1.86135 3.34152 1.82389 3.35023 3.34798 1.82392 1.85786 1.82374 1.85798 1.87154 1.82389 1.83558 1.81537 1.91510 1.83285 1.82974 1.79839 1.90743 1.84998 1.83592 1.85965 1.93176 1.90961 2.05136 2.05106 1.65374 1.90185 1.86209 1.83493 1.90848 1.86090 1.83632 1.76223 1.93028 1.83708 3.08946 3.04025 3.10191 3.09818 3.12028 3.07063 3.05120 3.08556 3.14217 3.24112 3.16231 3.14445 3.19079 3.15908 3.21953 3.08166 1.10146 -0.80030 3.05079 1.14903 2.58386 -1.73633 -1.68701 0.27599 0.77108 -1.19989 2.65285 0.68187 -0.93975 -2.94109 0.96348 -1.03786 -2.11631 -0.14824 2.14732 -2.16779 0.40153 2.40843 2.53808 -1.73820 -1.56202 0.44489 -0.58530 1.44683 -2.72993 -0.69780 1.38659 -2.86446 -3.07494 -1.15174 -0.79372 1.12949 0.95955 2.88276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.009850 0.002078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.192544e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 377.1740499170 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) -0.0162176615 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.985202 0.000000 0.965053 1.549054 0.000000 4.155020 3.629658 4.461888 0.000000 2.786368 3.159679 3.239573 3.423936 0.000000 3.184769 3.413249 3.841357 3.479763 0.982291 0.000000 4.430616 4.441122 5.260542 4.160373 2.777876 1.796251 0.000000 4.423420 4.480571 5.320805 4.856155 3.242810 2.305959 0.964990 0.000000 1.805283 2.255448 2.314989 3.477330 0.981688 1.558349 3.186116 3.450797 0.000000 4.522960 4.315792 5.362442 3.642988 3.184940 2.275812 0.985010 1.549102 3.473400 0.000000 4.319158 3.615359 4.717959 0.990063 4.013755 3.916160 4.290126 4.878612 3.929936 3.598483 0.000000 5.145924 4.396407 5.453933 1.567233 4.899540 4.838735 5.163849 5.776471 4.834051 4.423182 0.965160 0.000000 2.751575 1.767215 3.167895 3.218839 4.290460 4.319934 4.893767 5.005908 3.599331 4.407428 2.754244 3.325697 0.000000 3.191706 2.272083 3.776312 3.775352 4.687744 4.532748 4.775970 4.749770 4.022298 4.230955 3.164610 3.742625 0.965194 0.000000 3.167058 2.255869 3.595415 2.314672 4.024590 4.006015 4.524786 4.807543 3.523848 3.940877 1.772730 2.376571 0.983175 1.547087 0.000000 5.144603 4.604956 5.922334 3.210985 4.351203 3.642972 2.751933 3.169445 4.468275 1.767814 2.750501 3.338789 3.988122 3.723861 3.345408 0.000000 6.031707 5.509200 6.781003 3.605114 4.956307 4.231448 3.204837 3.718603 5.208968 2.278695 3.202153 3.602349 4.851064 4.619250 4.127625 0.965084 0.000000 4.753719 4.136981 5.428193 2.299170 4.079255 3.559484 3.161057 3.688756 4.140302 2.254514 1.771747 2.378889 3.398648 3.332939 2.609291 0.983190 1.547904 0.000000 4.252437 4.106454 4.391299 1.725067 2.722007 3.100223 4.264839 5.058337 3.088296 4.113831 2.708855 3.193395 4.378050 5.031696 3.665978 4.330966 4.647961 3.614839 0.000000 3.563179 3.577976 3.792020 2.146651 1.733794 2.200160 3.592496 4.321169 2.176250 3.612612 3.012642 3.713508 4.179578 4.771399 3.607396 4.186593 4.627360 3.608206 0.990324 0.000000 4.285666 4.186285 4.208577 2.253462 3.147756 3.737147 5.091621 5.827068 3.355780 4.979132 3.200866 3.564729 4.545222 5.323741 3.931331 5.169013 5.533455 4.389854 0.965181 1.553975 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:-2.517,.5549,-1.0436;-2.1191,-.3456,-1.0808;-3.3406,.447,-.5525;.2782,-1.1261,1.5304;-.6933,1.9906,.498;.1395,1.9846,-.0229;1.695,1.9237,-.919;1.5393,2.1242,-1.85;-1.344,1.5085,-.0569;1.9835,.9821,-.9024;.5539,-1.8066,.8663;.7492,-2.6114,1.3621;-1.3229,-1.922,-1.1462;-.8305,-1.9903,-1.9735;-.6391,-1.9228,-.4398;2.4616,-.716,-.788;3.326,-.7785,-.3634;1.835,-1.142,-.1614;-.1947,.2181,2.5027;-.4049,.8902,1.8064;-1.0342,.0389,2.9441; 1.0471280 0.9514446 0.8346533 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= 2.93D-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 -535.359596226545 -535.359596227 1 5.335136311232e+02 -2.020562958243e+03 5.745225308541e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.94D+01 1.25D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.07D+00 1.34D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.06D-02 1.17D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.29D-05 5.31D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.15D-08 2.05D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.06D-11 7.37D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.98D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.518 -1.522 76.675 -0.878 -0.623 74.758 70.473 -1.497 70.127 -1.308 -1.188 69.961 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1655.900S Mon Apr 24 19:35:36 2023 -19.13112 -19.12401 -19.12401 -19.12237 -19.12142 -19.12135 -19.10962 -1.02758 -1.01647 -1.01463 -1.01235 -1.00285 -0.99956 -0.98938 -0.54332 -0.53399 -0.53103 -0.52951 -0.52927 -0.52730 -0.52217 -0.43286 -0.42521 -0.41777 -0.39642 -0.38930 -0.38651 -0.37222 -0.33118 -0.32436 -0.32385 -0.32298 -0.32136 -0.31982 -0.31232 0.00516 0.04572 0.04974 0.05264 0.08126 0.08802 0.10498 0.11393 0.11746 0.13428 0.13691 0.14528 0.14889 0.15682 0.15747 0.16478 0.17496 0.18269 0.18931 0.20072 0.20913 0.21811 0.22455 0.23071 0.23657 0.24337 0.25398 0.26497 0.27142 0.27647 0.27937 0.28511 0.28800 0.29880 0.30428 0.32316 0.35449 0.36345 0.39255 0.42115 0.44091 0.45626 0.48973 0.50872 0.51215 0.52236 0.55196 0.56194 0.57561 0.58440 0.59568 0.61201 0.62291 0.63291 0.64708 0.66376 0.93633 0.95395 0.96709 0.97215 0.97526 0.98559 0.99413 1.00511 1.01541 1.02632 1.04367 1.05569 1.06677 1.07965 1.08178 1.08471 1.09840 1.10406 1.11112 1.11489 1.12384 1.20928 1.23357 1.26011 1.26627 1.27913 1.28636 1.29856 1.30934 1.31397 1.33158 1.33767 1.34640 1.38213 1.38794 1.39495 1.41159 1.41807 1.43822 1.45902 1.48000 1.51880 1.57957 1.58603 1.59888 1.60971 1.63657 1.65137 1.67202 1.71438 1.73249 1.74122 1.76195 1.78377 1.80755 1.82781 2.02018 2.02234 2.02870 2.03624 2.04346 2.05788 2.25549 2.28301 2.29418 2.31110 2.33226 2.35285 2.39545 2.41611 2.56603 2.56882 2.58408 2.59758 2.60668 2.62015 2.69884 2.70584 2.71351 2.74582 2.77539 2.78868 2.79002 2.83002 3.06583 3.07006 3.08607 3.09224 3.10056 3.11053 3.11519 3.11998 3.13376 3.13963 3.15317 3.16719 3.18028 3.18262 3.28493 3.30241 3.30594 3.31345 3.33066 3.33528 3.34871 3.67826 3.67950 3.69118 3.72068 3.72371 3.73685 3.74657 3.89224 3.90381 3.90572 3.91173 3.91784 3.92908 3.93963 4.99354 4.99498 5.00037 5.00763 5.01394 5.03239 5.04033 5.36874 5.38161 5.39734 5.40061 5.41452 5.44373 5.47260 5.64398 5.65387 5.65986 5.66740 5.67336 5.68597 5.74666 49.86717 49.87562 49.88443 49.90867 49.91396 49.94235 49.95215 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 -0.737326 0.420462 0.312453 0.426592 -0.812819 0.413079 -0.748169 0.314697 0.406770 0.427273 -0.752635 0.338639 -0.727213 0.311410 0.417225 -0.749773 0.322716 0.423244 -0.741724 0.420615 0.314481 -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 -0.004411 0.007031 -0.006198 0.012595 0.001423 -0.003813 -0.006627 -0.00000 2.46260404e-01 -2.35068715e+00 3.06549794e-01 7.55180065e+01 -1.52153563e+00 7.66752087e+01 -8.77852612e-01 -6.23256216e-01 7.47582562e+01 -5.4557 -0.0010 0.0008 0.0015 5.4897 13.4256 22.8396 32.9971 39.5752 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 20.9198 32.5565 39.3476 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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:-1.062,-2.199,1.3493;-.1887,-2.2281,.8942;-.8737,-2.4136,2.2712;1.5578,.9415,.6161;-1.7934,.482,1.1466;-1.8824,.6485,.1827;-1.9776,.9998,-1.5763;-2.4699,.2981,-2.0195;-1.5625,-.4693,1.2202;-1.0574,.9264,-1.9201;2.0178,.4532,-.1121;2.9499,.6983,-.0615;1.3481,-2.215,.0218;1.1952,-2.5028,-.8868;1.6243,-1.2742,-.0502;.6248,.8266,-2.4542;.8863,1.6666,-2.8509;1.1724,.7434,-1.6419;.5495,1.7121,1.7846;-.3207,1.2772,1.5992;.7884,1.4316,2.6766; 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:-1.062,-2.199,1.3493;-.1887,-2.2281,.8942;-.8737,-2.4136,2.2712;1.5578,.9415,.6161;-1.7934,.482,1.1466;-1.8824,.6485,.1827;-1.9776,.9998,-1.5763;-2.4699,.2981,-2.0195;-1.5625,-.4693,1.2202;-1.0574,.9264,-1.9201;2.0178,.4532,-.1121;2.9499,.6983,-.0615;1.3481,-2.215,.0218;1.1952,-2.5028,-.8868;1.6243,-1.2742,-.0502;.6248,.8266,-2.4542;.8863,1.6666,-2.8509;1.1724,.7434,-1.6419;.5495,1.7121,1.7846;-.3207,1.2772,1.5992;.7884,1.4316,2.6766; 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/ CONF79 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 35 377.1740499170 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) -0.0162176615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985202 0.000000 0.965053 1.549054 0.000000 4.155020 3.629658 4.461888 0.000000 2.786368 3.159679 3.239573 3.423936 0.000000 3.184769 3.413249 3.841357 3.479763 0.982291 0.000000 4.430616 4.441122 5.260542 4.160373 2.777876 1.796251 0.000000 4.423420 4.480571 5.320805 4.856155 3.242810 2.305959 0.964990 0.000000 1.805283 2.255448 2.314989 3.477330 0.981688 1.558349 3.186116 3.450797 0.000000 4.522960 4.315792 5.362442 3.642988 3.184940 2.275812 0.985010 1.549102 3.473400 0.000000 4.319158 3.615359 4.717959 0.990063 4.013755 3.916160 4.290126 4.878612 3.929936 3.598483 0.000000 5.145924 4.396407 5.453933 1.567233 4.899540 4.838735 5.163849 5.776471 4.834051 4.423182 0.965160 0.000000 2.751575 1.767215 3.167895 3.218839 4.290460 4.319934 4.893767 5.005908 3.599331 4.407428 2.754244 3.325697 0.000000 3.191706 2.272083 3.776312 3.775352 4.687744 4.532748 4.775970 4.749770 4.022298 4.230955 3.164610 3.742625 0.965194 0.000000 3.167058 2.255869 3.595415 2.314672 4.024590 4.006015 4.524786 4.807543 3.523848 3.940877 1.772730 2.376571 0.983175 1.547087 0.000000 5.144603 4.604956 5.922334 3.210985 4.351203 3.642972 2.751933 3.169445 4.468275 1.767814 2.750501 3.338789 3.988122 3.723861 3.345408 0.000000 6.031707 5.509200 6.781003 3.605114 4.956307 4.231448 3.204837 3.718603 5.208968 2.278695 3.202153 3.602349 4.851064 4.619250 4.127625 0.965084 0.000000 4.753719 4.136981 5.428193 2.299170 4.079255 3.559484 3.161057 3.688756 4.140302 2.254514 1.771747 2.378889 3.398648 3.332939 2.609291 0.983190 1.547904 0.000000 4.252437 4.106454 4.391299 1.725067 2.722007 3.100223 4.264839 5.058337 3.088296 4.113831 2.708855 3.193395 4.378050 5.031696 3.665978 4.330966 4.647961 3.614839 0.000000 3.563179 3.577976 3.792020 2.146651 1.733794 2.200160 3.592496 4.321169 2.176250 3.612612 3.012642 3.713508 4.179578 4.771399 3.607396 4.186593 4.627360 3.608206 0.990324 0.000000 4.285666 4.186285 4.208577 2.253462 3.147756 3.737147 5.091621 5.827068 3.355780 4.979132 3.200866 3.564729 4.545222 5.323741 3.931331 5.169013 5.533455 4.389854 0.965181 1.553975 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:-2.517,.5549,-1.0436;-2.1191,-.3456,-1.0808;-3.3406,.447,-.5525;.2782,-1.1261,1.5304;-.6933,1.9906,.498;.1395,1.9846,-.0229;1.695,1.9237,-.919;1.5393,2.1242,-1.85;-1.344,1.5085,-.0569;1.9835,.9821,-.9024;.5539,-1.8066,.8663;.7492,-2.6114,1.3621;-1.3229,-1.922,-1.1462;-.8305,-1.9903,-1.9735;-.6391,-1.9228,-.4398;2.4616,-.716,-.788;3.326,-.7785,-.3634;1.835,-1.142,-.1614;-.1947,.2181,2.5027;-.4049,.8902,1.8064;-1.0342,.0389,2.9441; 1.0471280 0.9514446 0.8346533 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= 2.93D-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 -535.359596226545 -535.359596227 1 5.335136215252e+02 -2.020562955401e+03 5.745225376095e+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. PT44S Mon Apr 24 19:35:42 2023 -19.13112 -19.12401 -19.12401 -19.12237 -19.12142 -19.12135 -19.10962 -1.02758 -1.01647 -1.01463 -1.01235 -1.00285 -0.99956 -0.98938 -0.54332 -0.53399 -0.53103 -0.52951 -0.52927 -0.52730 -0.52217 -0.43286 -0.42521 -0.41777 -0.39642 -0.38930 -0.38651 -0.37222 -0.33118 -0.32436 -0.32385 -0.32298 -0.32136 -0.31982 -0.31232 0.00516 0.04572 0.04974 0.05264 0.08126 0.08802 0.10498 0.11393 0.11746 0.13428 0.13691 0.14528 0.14889 0.15682 0.15747 0.16478 0.17496 0.18269 0.18931 0.20072 0.20913 0.21811 0.22455 0.23071 0.23657 0.24337 0.25398 0.26497 0.27142 0.27647 0.27937 0.28511 0.28800 0.29880 0.30428 0.32316 0.35449 0.36345 0.39255 0.42115 0.44091 0.45626 0.48973 0.50872 0.51215 0.52236 0.55196 0.56194 0.57561 0.58440 0.59568 0.61201 0.62291 0.63291 0.64708 0.66376 0.93633 0.95395 0.96709 0.97215 0.97526 0.98559 0.99413 1.00511 1.01541 1.02632 1.04367 1.05569 1.06677 1.07965 1.08178 1.08471 1.09840 1.10406 1.11112 1.11489 1.12384 1.20928 1.23357 1.26011 1.26627 1.27913 1.28636 1.29856 1.30934 1.31397 1.33158 1.33767 1.34640 1.38213 1.38794 1.39495 1.41159 1.41807 1.43822 1.45902 1.48000 1.51880 1.57957 1.58603 1.59888 1.60971 1.63657 1.65137 1.67202 1.71438 1.73249 1.74122 1.76195 1.78377 1.80755 1.82781 2.02018 2.02234 2.02870 2.03624 2.04346 2.05788 2.25549 2.28301 2.29418 2.31110 2.33226 2.35285 2.39545 2.41611 2.56603 2.56882 2.58408 2.59758 2.60668 2.62015 2.69884 2.70584 2.71351 2.74582 2.77539 2.78868 2.79002 2.83002 3.06583 3.07006 3.08607 3.09224 3.10056 3.11053 3.11519 3.11998 3.13376 3.13963 3.15317 3.16719 3.18028 3.18262 3.28493 3.30241 3.30594 3.31345 3.33066 3.33528 3.34871 3.67826 3.67950 3.69118 3.72068 3.72371 3.73685 3.74657 3.89224 3.90381 3.90572 3.91173 3.91784 3.92908 3.93963 4.99354 4.99498 5.00037 5.00763 5.01394 5.03239 5.04033 5.36874 5.38161 5.39734 5.40061 5.41452 5.44373 5.47260 5.64398 5.65387 5.65986 5.66740 5.67336 5.68597 5.74666 49.86717 49.87562 49.88443 49.90867 49.91396 49.94235 49.95215 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 -0.737326 0.420462 0.312453 0.426592 -0.812819 0.413079 -0.748169 0.314697 0.406770 0.427273 -0.752635 0.338639 -0.727213 0.311410 0.417225 -0.749773 0.322716 0.423244 -0.741723 0.420615 0.314481 0.00000 0.6259 -5.9749 0.7792 6.0579 -40.0913 -54.1221 -43.5418 -5.0655 -6.8032 -9.5107 5.8271 -8.2037 2.3766 -5.0655 -6.8032 -9.5107 1.8902 -45.0194 -9.8420 18.2495 -10.9616 25.4140 -6.2607 -13.0503 1.0633 -10.7023 -555.9937 -715.8407 -469.4010 -64.3234 -20.9365 -45.3758 -73.6923 -68.5116 -34.2283 -293.4065 -230.9517 -154.2808 -14.3661 1.0982 23.5065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF79 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3595962 RMSD=1.823e-09 Dipole=2.341116,-0.301256,-0.3297987 Quadrupole=-0.7761158,-6.7197322,7.4958479,7.2902988,3.0215292,-2.4618484 PG=C01 [X(H14O7)] 0 -1.061984687 -2.199043253 1.3493120541 0 -0.1886660508 -2.2281414908 0.8942392384 0 -0.8736678543 -2.4136083355 2.2711717034 0 1.5577977308 0.9415427504 0.6160647914 0 -1.7934138968 0.4819600765 1.1466342311 0 -1.8824132925 0.6485150208 0.1826659858 0 -1.9775570992 0.9998218191 -1.576324824 0 -2.4698534857 0.2980803261 -2.019504417 0 -1.5624959009 -0.4693413394 1.2202123823 0 -1.0573925831 0.926397307 -1.9200565854 0 2.0177514188 0.453241867 -0.1121034146 0 2.9498992729 0.6983444871 -0.0615247651 0 1.348101959 -2.2149986764 0.0217602667 0 1.1951702761 -2.5027749423 -0.8867527909 0 1.6243254244 -1.2741709196 -0.0501901777 0 0.6248254577 0.8266134614 -2.4542410172 0 0.8862991479 1.6666390359 -2.8509471133 0 1.1724008243 0.7434100294 -1.641897778 0 0.5494781381 1.7120891111 1.7845708475 0 -0.320730577 1.2772105081 1.5992080711 0 0.7883890545 1.4315542869 2.6766447717 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:-1.062,-2.199,1.3493;-.1887,-2.2281,.8942;-.8737,-2.4136,2.2712;1.5578,.9415,.6161;-1.7934,.482,1.1466;-1.8824,.6485,.1827;-1.9776,.9998,-1.5763;-2.4699,.2981,-2.0195;-1.5625,-.4693,1.2202;-1.0574,.9264,-1.9201;2.0178,.4532,-.1121;2.9499,.6983,-.0615;1.3481,-2.215,.0218;1.1952,-2.5028,-.8868;1.6243,-1.2742,-.0502;.6248,.8266,-2.4542;.8863,1.6666,-2.8509;1.1724,.7434,-1.6419;.5495,1.7121,1.7846;-.3207,1.2772,1.5992;.7884,1.4316,2.6766; 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/ CONF79 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 35 377.1740499170 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) -0.0162176615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985202 0.000000 0.965053 1.549054 0.000000 4.155020 3.629658 4.461888 0.000000 2.786368 3.159679 3.239573 3.423936 0.000000 3.184769 3.413249 3.841357 3.479763 0.982291 0.000000 4.430616 4.441122 5.260542 4.160373 2.777876 1.796251 0.000000 4.423420 4.480571 5.320805 4.856155 3.242810 2.305959 0.964990 0.000000 1.805283 2.255448 2.314989 3.477330 0.981688 1.558349 3.186116 3.450797 0.000000 4.522960 4.315792 5.362442 3.642988 3.184940 2.275812 0.985010 1.549102 3.473400 0.000000 4.319158 3.615359 4.717959 0.990063 4.013755 3.916160 4.290126 4.878612 3.929936 3.598483 0.000000 5.145924 4.396407 5.453933 1.567233 4.899540 4.838735 5.163849 5.776471 4.834051 4.423182 0.965160 0.000000 2.751575 1.767215 3.167895 3.218839 4.290460 4.319934 4.893767 5.005908 3.599331 4.407428 2.754244 3.325697 0.000000 3.191706 2.272083 3.776312 3.775352 4.687744 4.532748 4.775970 4.749770 4.022298 4.230955 3.164610 3.742625 0.965194 0.000000 3.167058 2.255869 3.595415 2.314672 4.024590 4.006015 4.524786 4.807543 3.523848 3.940877 1.772730 2.376571 0.983175 1.547087 0.000000 5.144603 4.604956 5.922334 3.210985 4.351203 3.642972 2.751933 3.169445 4.468275 1.767814 2.750501 3.338789 3.988122 3.723861 3.345408 0.000000 6.031707 5.509200 6.781003 3.605114 4.956307 4.231448 3.204837 3.718603 5.208968 2.278695 3.202153 3.602349 4.851064 4.619250 4.127625 0.965084 0.000000 4.753719 4.136981 5.428193 2.299170 4.079255 3.559484 3.161057 3.688756 4.140302 2.254514 1.771747 2.378889 3.398648 3.332939 2.609291 0.983190 1.547904 0.000000 4.252437 4.106454 4.391299 1.725067 2.722007 3.100223 4.264839 5.058337 3.088296 4.113831 2.708855 3.193395 4.378050 5.031696 3.665978 4.330966 4.647961 3.614839 0.000000 3.563179 3.577976 3.792020 2.146651 1.733794 2.200160 3.592496 4.321169 2.176250 3.612612 3.012642 3.713508 4.179578 4.771399 3.607396 4.186593 4.627360 3.608206 0.990324 0.000000 4.285666 4.186285 4.208577 2.253462 3.147756 3.737147 5.091621 5.827068 3.355780 4.979132 3.200866 3.564729 4.545222 5.323741 3.931331 5.169013 5.533455 4.389854 0.965181 1.553975 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:-2.517,.5549,-1.0436;-2.1191,-.3456,-1.0808;-3.3406,.447,-.5525;.2782,-1.1261,1.5304;-.6933,1.9906,.498;.1395,1.9846,-.0229;1.695,1.9237,-.919;1.5393,2.1242,-1.85;-1.344,1.5085,-.0569;1.9835,.9821,-.9024;.5539,-1.8066,.8663;.7492,-2.6114,1.3621;-1.3229,-1.922,-1.1462;-.8305,-1.9903,-1.9735;-.6391,-1.9228,-.4398;2.4616,-.716,-.788;3.326,-.7785,-.3634;1.835,-1.142,-.1614;-.1947,.2181,2.5027;-.4049,.8902,1.8064;-1.0342,.0389,2.9441; 1.0471280 0.9514446 0.8346533 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= 2.93D-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 -535.359596226545 -535.359596227 1 5.335136215252e+02 -2.020562955401e+03 5.745225376095e+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 7.7692 159.59 0.0232 0.000 35 36 0.69117 -535.074085009 2 Singlet-A 7.9346 156.26 0.0464 0.000 31 36 0.13188 32 36 0.12990 34 36 0.64441 34 37 0.10029 34 38 0.10650 3 Singlet-A 7.9820 155.33 0.0845 0.000 31 36 -0.25555 33 36 0.62052 33 37 -0.12940 4 Singlet-A 8.0013 154.95 0.0588 0.000 31 36 0.60096 33 36 0.25622 34 36 -0.14313 5 Singlet-A 8.0095 154.80 0.0232 0.000 30 36 -0.18847 32 36 0.63011 34 36 -0.15030 6 Singlet-A 8.0307 154.39 0.0902 0.000 30 36 0.63924 31 36 0.11578 32 36 0.18277 7 Singlet-A 8.1974 151.25 0.1769 0.000 29 36 0.67429 29 38 -0.10710 8 Singlet-A 8.9137 139.09 0.0039 0.000 33 37 0.19842 35 37 0.61331 35 39 -0.12319 9 Singlet-A 8.9703 138.22 0.0172 0.000 33 37 0.19407 34 36 -0.14272 34 37 0.35708 34 38 0.35140 35 38 -0.32575 10 Singlet-A 9.0091 137.62 0.0458 0.000 32 38 0.13190 32 39 -0.12796 33 36 0.11747 33 37 0.34888 34 36 0.11242 34 37 -0.18894 34 38 -0.24917 35 37 -0.11045 35 38 -0.19705 35 39 0.31970 11 Singlet-A 9.0661 136.76 0.0142 0.000 34 37 0.16937 34 38 0.12616 35 37 0.12693 35 38 0.47131 35 39 0.40243 12 Singlet-A 9.0843 136.48 0.0109 0.000 28 36 -0.12162 32 37 -0.20737 32 39 0.16786 33 37 0.36264 33 38 -0.17118 33 40 -0.10612 35 37 -0.25394 35 38 0.27855 35 39 -0.17727 13 Singlet-A 9.1100 136.10 0.0297 0.000 30 36 -0.15049 30 37 0.49339 30 40 0.16764 31 37 0.14607 32 37 -0.34201 32 40 -0.10101 35 39 0.10482 14 Singlet-A 9.1821 135.03 0.0429 0.000 30 37 -0.17040 30 39 0.19832 31 37 -0.12905 32 37 -0.19027 32 38 -0.13833 32 39 0.31230 33 37 -0.10599 34 37 -0.13179 34 39 0.13924 35 38 -0.14292 35 39 0.36365 15 Singlet-A 9.1984 134.79 0.0190 0.000 30 37 -0.16440 30 39 -0.11354 31 36 0.14275 31 37 0.37643 31 39 0.43242 33 37 -0.10299 33 39 -0.20865 16 Singlet-A 9.2595 133.90 0.0288 0.000 28 36 -0.30411 29 38 -0.17545 30 38 0.24116 31 37 -0.25064 31 38 0.32575 31 39 0.14955 32 37 -0.14919 32 38 0.18147 17 Singlet-A 9.2699 133.75 0.0304 0.000 28 36 -0.14413 30 37 0.10957 34 37 0.44852 34 38 -0.44044 34 39 -0.12343 18 Singlet-A 9.3002 133.31 0.0135 0.000 29 38 -0.19437 30 37 -0.21986 30 38 0.28669 31 37 0.31729 31 39 -0.25397 32 37 -0.19608 32 38 0.10685 33 38 0.17815 33 39 0.10397 19 Singlet-A 9.3370 132.79 0.0174 0.000 28 36 -0.10041 29 38 0.23819 30 37 -0.18009 30 38 -0.21130 31 38 -0.20303 32 37 -0.26698 32 38 0.40340 32 39 -0.10040 34 39 -0.14404 20 Singlet-A 9.3500 132.60 0.0147 0.000 28 36 0.22084 29 38 -0.19746 30 38 -0.29764 31 38 0.10678 31 39 0.10824 32 38 0.20242 32 39 0.11370 33 37 0.16538 33 38 0.36628 34 37 0.14523 PT1471.500S Mon Apr 24 19:38:47 2023 -19.13112 -19.12401 -19.12401 -19.12237 -19.12142 -19.12135 -19.10962 -1.02758 -1.01647 -1.01463 -1.01235 -1.00285 -0.99956 -0.98938 -0.54332 -0.53399 -0.53103 -0.52951 -0.52927 -0.52730 -0.52217 -0.43286 -0.42521 -0.41777 -0.39642 -0.38930 -0.38651 -0.37222 -0.33118 -0.32436 -0.32385 -0.32298 -0.32136 -0.31982 -0.31232 0.00516 0.04572 0.04974 0.05264 0.08126 0.08802 0.10498 0.11393 0.11746 0.13428 0.13691 0.14528 0.14889 0.15682 0.15747 0.16478 0.17496 0.18269 0.18931 0.20072 0.20913 0.21811 0.22455 0.23071 0.23657 0.24337 0.25398 0.26497 0.27142 0.27647 0.27937 0.28511 0.28800 0.29880 0.30428 0.32316 0.35449 0.36345 0.39255 0.42115 0.44091 0.45626 0.48973 0.50872 0.51215 0.52236 0.55196 0.56194 0.57561 0.58440 0.59568 0.61201 0.62291 0.63291 0.64708 0.66376 0.93633 0.95395 0.96709 0.97215 0.97526 0.98559 0.99413 1.00511 1.01541 1.02632 1.04367 1.05569 1.06677 1.07965 1.08178 1.08471 1.09840 1.10406 1.11112 1.11489 1.12384 1.20928 1.23357 1.26011 1.26627 1.27913 1.28636 1.29856 1.30934 1.31397 1.33158 1.33767 1.34640 1.38213 1.38794 1.39495 1.41159 1.41807 1.43822 1.45902 1.48000 1.51880 1.57957 1.58603 1.59888 1.60971 1.63657 1.65137 1.67202 1.71438 1.73249 1.74122 1.76195 1.78377 1.80755 1.82781 2.02018 2.02234 2.02870 2.03624 2.04346 2.05788 2.25549 2.28301 2.29418 2.31110 2.33226 2.35285 2.39545 2.41611 2.56603 2.56882 2.58408 2.59758 2.60668 2.62015 2.69884 2.70584 2.71351 2.74582 2.77539 2.78868 2.79002 2.83002 3.06583 3.07006 3.08607 3.09224 3.10056 3.11053 3.11519 3.11998 3.13376 3.13963 3.15317 3.16719 3.18028 3.18262 3.28493 3.30241 3.30594 3.31345 3.33066 3.33528 3.34871 3.67826 3.67950 3.69118 3.72068 3.72371 3.73685 3.74657 3.89224 3.90381 3.90572 3.91173 3.91784 3.92908 3.93963 4.99354 4.99498 5.00037 5.00763 5.01394 5.03239 5.04033 5.36874 5.38161 5.39734 5.40061 5.41452 5.44373 5.47260 5.64398 5.65387 5.65986 5.66740 5.67336 5.68597 5.74666 49.86717 49.87562 49.88443 49.90867 49.91396 49.94235 49.95215 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 -0.737326 0.420462 0.312453 0.426592 -0.812819 0.413079 -0.748169 0.314697 0.406770 0.427273 -0.752635 0.338639 -0.727213 0.311410 0.417225 -0.749773 0.322716 0.423244 -0.741723 0.420615 0.314481 0.00000 0.6259 -5.9749 0.7792 6.0579 -40.0913 -54.1221 -43.5418 -5.0655 -6.8032 -9.5107 5.8271 -8.2037 2.3766 -5.0655 -6.8032 -9.5107 1.8902 -45.0194 -9.8420 18.2495 -10.9616 25.4140 -6.2607 -13.0503 1.0633 -10.7023 -555.9937 -715.8407 -469.4010 -64.3234 -20.9365 -45.3758 -73.6923 -68.5116 -34.2283 -293.4065 -230.9517 -154.2808 -14.3661 1.0982 23.5065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF79 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3595962 RMSD=1.823e-09 PG=C01 [X(H14O7)] 0 -1.061984687 -2.199043253 1.3493120541 0 -0.1886660508 -2.2281414908 0.8942392384 0 -0.8736678543 -2.4136083355 2.2711717034 0 1.5577977308 0.9415427504 0.6160647914 0 -1.7934138968 0.4819600765 1.1466342311 0 -1.8824132925 0.6485150208 0.1826659858 0 -1.9775570992 0.9998218191 -1.576324824 0 -2.4698534857 0.2980803261 -2.019504417 0 -1.5624959009 -0.4693413394 1.2202123823 0 -1.0573925831 0.926397307 -1.9200565854 0 2.0177514188 0.453241867 -0.1121034146 0 2.9498992729 0.6983444871 -0.0615247651 0 1.348101959 -2.2149986764 0.0217602667 0 1.1951702761 -2.5027749423 -0.8867527909 0 1.6243254244 -1.2741709196 -0.0501901777 0 0.6248254577 0.8266134614 -2.4542410172 0 0.8862991479 1.6666390359 -2.8509471133 0 1.1724008243 0.7434100294 -1.641897778 0 0.5494781381 1.7120891111 1.7845708475 0 -0.320730577 1.2772105081 1.5992080711 0 0.7883890545 1.4315542869 2.6766447717 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:-1.062,-2.199,1.3493;-.1887,-2.2281,.8942;-.8737,-2.4136,2.2712;1.5578,.9415,.6161;-1.7934,.482,1.1466;-1.8824,.6485,.1827;-1.9776,.9998,-1.5763;-2.4699,.2981,-2.0195;-1.5625,-.4693,1.2202;-1.0574,.9264,-1.9201;2.0178,.4532,-.1121;2.9499,.6983,-.0615;1.3481,-2.215,.0218;1.1952,-2.5028,-.8868;1.6243,-1.2742,-.0502;.6248,.8266,-2.4542;.8863,1.6666,-2.8509;1.1724,.7434,-1.6419;.5495,1.7121,1.7846;-.3207,1.2772,1.5992;.7884,1.4316,2.6766; 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/ CONF79 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 35 377.1740499170 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) -0.0162176615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985202 0.000000 0.965053 1.549054 0.000000 4.155020 3.629658 4.461888 0.000000 2.786368 3.159679 3.239573 3.423936 0.000000 3.184769 3.413249 3.841357 3.479763 0.982291 0.000000 4.430616 4.441122 5.260542 4.160373 2.777876 1.796251 0.000000 4.423420 4.480571 5.320805 4.856155 3.242810 2.305959 0.964990 0.000000 1.805283 2.255448 2.314989 3.477330 0.981688 1.558349 3.186116 3.450797 0.000000 4.522960 4.315792 5.362442 3.642988 3.184940 2.275812 0.985010 1.549102 3.473400 0.000000 4.319158 3.615359 4.717959 0.990063 4.013755 3.916160 4.290126 4.878612 3.929936 3.598483 0.000000 5.145924 4.396407 5.453933 1.567233 4.899540 4.838735 5.163849 5.776471 4.834051 4.423182 0.965160 0.000000 2.751575 1.767215 3.167895 3.218839 4.290460 4.319934 4.893767 5.005908 3.599331 4.407428 2.754244 3.325697 0.000000 3.191706 2.272083 3.776312 3.775352 4.687744 4.532748 4.775970 4.749770 4.022298 4.230955 3.164610 3.742625 0.965194 0.000000 3.167058 2.255869 3.595415 2.314672 4.024590 4.006015 4.524786 4.807543 3.523848 3.940877 1.772730 2.376571 0.983175 1.547087 0.000000 5.144603 4.604956 5.922334 3.210985 4.351203 3.642972 2.751933 3.169445 4.468275 1.767814 2.750501 3.338789 3.988122 3.723861 3.345408 0.000000 6.031707 5.509200 6.781003 3.605114 4.956307 4.231448 3.204837 3.718603 5.208968 2.278695 3.202153 3.602349 4.851064 4.619250 4.127625 0.965084 0.000000 4.753719 4.136981 5.428193 2.299170 4.079255 3.559484 3.161057 3.688756 4.140302 2.254514 1.771747 2.378889 3.398648 3.332939 2.609291 0.983190 1.547904 0.000000 4.252437 4.106454 4.391299 1.725067 2.722007 3.100223 4.264839 5.058337 3.088296 4.113831 2.708855 3.193395 4.378050 5.031696 3.665978 4.330966 4.647961 3.614839 0.000000 3.563179 3.577976 3.792020 2.146651 1.733794 2.200160 3.592496 4.321169 2.176250 3.612612 3.012642 3.713508 4.179578 4.771399 3.607396 4.186593 4.627360 3.608206 0.990324 0.000000 4.285666 4.186285 4.208577 2.253462 3.147756 3.737147 5.091621 5.827068 3.355780 4.979132 3.200866 3.564729 4.545222 5.323741 3.931331 5.169013 5.533455 4.389854 0.965181 1.553975 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:-2.517,.5549,-1.0436;-2.1191,-.3456,-1.0808;-3.3406,.447,-.5525;.2782,-1.1261,1.5304;-.6933,1.9906,.498;.1395,1.9846,-.0229;1.695,1.9237,-.919;1.5393,2.1242,-1.85;-1.344,1.5085,-.0569;1.9835,.9821,-.9024;.5539,-1.8066,.8663;.7492,-2.6114,1.3621;-1.3229,-1.922,-1.1462;-.8305,-1.9903,-1.9735;-.6391,-1.9228,-.4398;2.4616,-.716,-.788;3.326,-.7785,-.3634;1.835,-1.142,-.1614;-.1947,.2181,2.5027;-.4049,.8902,1.8064;-1.0342,.0389,2.9441; 1.0471280 0.9514446 0.8346533 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= 1.69D-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 -535.365160983631 -535.378396791834 -0.013235808202 -535.378455372118 -0.000058580284 -535.378466816957 -0.000011444838 -535.378473313460 -0.000006496503 -535.378473356160 -0.000000042701 -535.378473367452 -0.000000011291 -535.378473367667 -0.000000000215 -535.378473368 8 5.334691338283e+02 -2.020681947188e+03 5.746671399520e+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. PT451.400S Mon Apr 24 19:39:44 2023 -19.13079 -19.12388 -19.12385 -19.12213 -19.12118 -19.12114 -19.10940 -1.02672 -1.01548 -1.01365 -1.01131 -1.00179 -0.99854 -0.98829 -0.54231 -0.53298 -0.52997 -0.52836 -0.52820 -0.52617 -0.52112 -0.43288 -0.42526 -0.41798 -0.39662 -0.38945 -0.38684 -0.37255 -0.33139 -0.32468 -0.32413 -0.32320 -0.32163 -0.32003 -0.31256 0.00408 0.04421 0.04811 0.05127 0.07910 0.08642 0.10354 0.11300 0.11650 0.13271 0.13570 0.14450 0.14809 0.15551 0.15591 0.16340 0.17295 0.18045 0.18749 0.19733 0.20627 0.21498 0.22029 0.22790 0.23361 0.24101 0.24847 0.26201 0.26616 0.27131 0.27648 0.28175 0.28417 0.29646 0.30035 0.31381 0.34222 0.35220 0.37788 0.40934 0.42314 0.43942 0.47207 0.48702 0.49111 0.50143 0.51026 0.52703 0.53275 0.54531 0.55477 0.56101 0.56573 0.57442 0.58642 0.59471 0.60209 0.61950 0.63168 0.63955 0.66076 0.67131 0.68929 0.70750 0.72417 0.72981 0.74877 0.77517 0.78594 0.79774 0.81539 0.82215 0.82487 0.83745 0.84208 0.84663 0.85739 0.86731 0.88081 0.88803 0.89694 0.90167 0.92735 0.93435 0.93975 0.94593 0.94876 0.95891 0.96854 0.98463 1.00244 1.01473 1.01807 1.03373 1.04357 1.04780 1.05669 1.06807 1.06897 1.07184 1.08693 1.09129 1.10048 1.11522 1.12392 1.12745 1.13217 1.14596 1.15147 1.16573 1.19834 1.20820 1.21465 1.22300 1.23015 1.24321 1.26490 1.28134 1.31225 1.32334 1.33265 1.34192 1.35544 1.36931 1.37526 1.39984 1.42470 1.44594 1.48404 1.51303 1.52711 1.53845 1.54252 1.56241 1.56512 1.57506 1.58491 1.60187 1.60387 1.61208 1.61481 1.64915 1.69766 1.72068 1.74009 1.77544 1.81405 1.82649 1.87802 1.88445 1.90680 2.00097 2.04811 2.15877 2.20589 2.20958 2.22165 2.23301 2.26452 2.30624 2.31432 2.66934 2.68966 2.71018 2.73108 2.75182 2.76948 2.77764 2.78185 2.80043 2.81914 2.84982 2.88186 2.90850 2.93948 3.07907 3.09179 3.12371 3.13475 3.14888 3.15080 3.16584 3.17661 3.21693 3.24201 3.26227 3.27422 3.28934 3.30608 3.31171 3.33538 3.34987 3.35769 3.37669 3.38588 3.41403 3.42614 3.44175 3.44868 3.45721 3.47227 3.47922 3.49661 3.50309 3.51614 3.54843 3.57218 3.58235 3.59553 3.63405 3.77466 3.78087 3.78927 3.84344 3.86502 3.88231 3.93986 4.00475 4.01136 4.02232 4.03754 4.04194 4.05383 4.12879 4.13443 4.15548 4.17764 4.19470 4.23405 4.24497 4.27110 4.29632 4.30523 4.31768 4.33903 4.34795 4.38094 4.40810 4.62535 4.62920 4.64168 4.64866 4.65984 4.66312 4.74290 4.82088 4.83980 4.84540 4.85997 4.86994 4.88745 4.89360 5.03826 5.04134 5.05512 5.05772 5.07137 5.08396 5.13387 5.13681 5.14050 5.14397 5.17117 5.20082 5.21638 5.27059 5.27464 5.28670 5.29059 5.29585 5.31796 5.33057 5.34055 5.35465 5.36337 5.38575 5.39283 5.41341 5.41795 5.42802 5.43924 5.44771 5.45776 5.46520 5.46950 5.48528 5.57252 5.57579 5.58024 5.58156 5.58408 5.59374 5.59781 5.61279 5.64453 5.66347 5.67798 5.69550 5.70193 5.72766 5.74082 5.77732 5.78609 5.82311 5.85232 5.90461 5.93709 5.95739 6.91656 6.92995 6.93648 6.97739 6.98263 6.99111 6.99787 7.00382 7.01489 7.01571 7.04020 7.07739 7.10115 7.14269 14.38097 14.38330 14.38480 14.38817 14.38890 14.39052 14.39316 14.39517 14.40360 14.40433 14.41357 14.42124 14.42206 14.43237 14.43408 14.44773 14.45164 14.45586 14.46753 14.47998 14.49548 14.66211 14.66611 14.66960 14.67239 14.67413 14.67529 14.70078 15.04984 15.05807 15.06467 15.06657 15.06744 15.06930 15.07457 49.99995 50.00500 50.00796 50.01438 50.02764 50.04943 50.07644 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 -0.790632 0.494763 0.293838 0.492713 -0.913044 0.467147 -0.789872 0.295549 0.462318 0.493059 -0.769000 0.296081 -0.788407 0.295976 0.483821 -0.806115 0.301958 0.492208 -0.816495 0.510852 0.293282 -0.00000 0.6302 -5.7704 0.7749 5.8562 -39.8689 -53.3025 -43.0748 -4.8603 -6.5105 -9.2017 5.5465 -7.8871 2.3406 -4.8603 -6.5105 -9.2017 1.5636 -43.0988 -9.3700 17.6113 -10.4407 24.6050 -5.8992 -12.8071 1.2676 -10.2902 -556.1056 -708.0127 -464.7018 -62.8283 -20.4062 -42.7294 -71.8028 -66.1522 -33.5805 -289.5682 -229.1329 -153.7943 -13.6566 1.6692 22.5766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF79 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3784734 RMSD=8.263e-09 Dipole=2.2645637,-0.2782042,-0.3206176 Quadrupole=-0.7169802,-6.4512625,7.1682428,7.0425432,2.9407297,-2.3439941 PG=C01 [X(H14O7)] 0 -1.061984687 -2.199043253 1.3493120541 0 -0.1886660508 -2.2281414908 0.8942392384 0 -0.8736678543 -2.4136083355 2.2711717034 0 1.5577977308 0.9415427504 0.6160647914 0 -1.7934138968 0.4819600765 1.1466342311 0 -1.8824132925 0.6485150208 0.1826659858 0 -1.9775570992 0.9998218191 -1.576324824 0 -2.4698534857 0.2980803261 -2.019504417 0 -1.5624959009 -0.4693413394 1.2202123823 0 -1.0573925831 0.926397307 -1.9200565854 0 2.0177514188 0.453241867 -0.1121034146 0 2.9498992729 0.6983444871 -0.0615247651 0 1.348101959 -2.2149986764 0.0217602667 0 1.1951702761 -2.5027749423 -0.8867527909 0 1.6243254244 -1.2741709196 -0.0501901777 0 0.6248254577 0.8266134614 -2.4542410172 0 0.8862991479 1.6666390359 -2.8509471133 0 1.1724008243 0.7434100294 -1.641897778 0 0.5494781381 1.7120891111 1.7845708475 0 -0.320730577 1.2772105081 1.5992080711 0 0.7883890545 1.4315542869 2.6766447717