Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 6Agua-solo CONF5 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2797,-1.2111,1.0391;-2.0702,-1.4048,1.5521;-1.1764,-.2331,1.0851;-.1298,1.1815,-1.4032;-1.086,-2.3097,-1.8641;1.9109,.6379,.951;-.8997,1.4797,1.0553;-1.3553,1.9041,1.7889;1.9221,-.6706,-.1966;1.3397,-1.3029,.2379;.0571,1.5179,1.2865;1.3505,-.2614,-.8866;-1.5909,-1.5242,-1.6315;-1.5319,-1.4751,-.6498;.2143,.4917,-1.9807;-.4688,-.2157,-1.9373;1.7624,1.3931,1.5656;2.1492,2.1508,1.1163; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212916/Gau-23430.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212916/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #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 6Agua-solo CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 3 4 5 6 6 7 7 9 9 11 12 13 13 15 17 2 3 14 7 15 13 9 17 8 11 10 12 17 15 14 16 16 18 0.9621 0.9845 1.7279 1.7352 0.9633 0.9623 1.7405 0.985 0.9622 0.9851 0.9632 0.985 1.7324 1.7479 0.9847 1.7507 0.9843 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 8 6 6 10 5 5 14 4 4 12 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 14 14 8 11 11 10 12 12 14 16 16 12 16 16 11 18 18 105.1477 111.7408 102.2813 110.2941 100.9006 105.3047 101.0808 98.384 103.7637 104.4991 103.3905 95.6505 99.5235 103.9049 96.5369 95.9162 104.5805 105.2959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 9 7 9 1 13 1 9 7 9 1 13 3 6 11 12 14 16 3 6 11 12 14 16 7 17 17 15 13 15 7 17 17 15 13 15 9 1 4 1 4 3 9 1 4 1 4 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.7019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0001 174.9195 174.7246 172.3885 173.1571 177.8044 185.1743 185.9407 177.3134 178.4074 175.2293 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 14 14 2 2 3 3 3 3 8 8 6 6 10 10 10 10 12 12 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 15 8 11 8 11 5 16 5 16 6 18 6 18 4 16 4 16 11 18 11 18 4 12 4 12 20.8255 132.0126 137.8949 -110.918 -108.8899 146.9772 139.443 35.3101 42.6655 148.863 157.1601 -96.6423 -15.1707 -120.0952 87.4569 -17.4677 -61.0802 -167.1243 44.0477 -61.9964 -155.8894 -55.721 -50.2779 49.8906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 295.8298677310 18 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= 204 RedAO= T EigKep= 3.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 58 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00107 0.00183 0.00485 0.00544 0.00573 0.00702 0.00748 0.01085 0.01340 0.01454 0.01647 0.01832 0.01886 0.02080 0.02798 0.02991 0.03230 0.04310 0.05098 0.05389 0.05838 0.06010 0.06321 0.06673 0.06916 0.07326 0.07847 0.08138 0.08701 0.08861 0.09711 0.10238 0.12371 0.13858 0.23188 0.44713 0.47223 0.49735 0.50147 0.50328 0.52266 0.54134 0.54679 0.54908 0.55246 0.55645 0.56027 -5.98333294e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.82360 1.85573 3.36534 3.39179 1.84801 1.82371 3.36408 1.86171 1.82326 1.86403 1.82366 1.86469 3.33557 3.35001 1.86014 3.47360 1.85251 1.82382 1.83924 1.95720 1.80830 2.11775 1.94989 1.85943 1.93534 1.73845 1.83707 1.83375 1.93370 1.63371 1.69581 1.81091 1.83603 1.72257 1.83745 1.95448 2.98315 3.01278 2.96366 3.08527 3.00580 2.97371 3.10785 3.21745 3.27043 2.98578 3.15151 3.14379 0.28105 2.52399 2.33579 -1.70445 -2.28787 2.05104 2.03985 0.09558 1.52718 -2.84514 -2.35236 -0.44149 0.07951 -1.76693 2.06942 0.22299 -1.96199 2.32368 -0.05409 -2.05161 -2.03724 -0.29827 -0.18044 1.55854 -0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00000 0.00007 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00031 -0.00008 0.00000 -0.00003 -0.00003 -0.00001 -0.00007 -0.00017 0.00000 -0.00035 -0.00040 0.00010 -0.00052 0.00022 -0.00006 0.00002 -0.00047 0.00002 -0.00017 0.00004 0.00055 -0.00030 0.00004 -0.00024 0.00046 -0.00002 -0.00010 -0.00011 -0.00009 -0.00008 -0.00038 0.00003 -0.00038 0.00025 0.00005 -0.00054 0.00091 0.00031 0.00057 -0.00002 -0.00158 -0.00108 -0.00141 -0.00090 0.00037 0.00016 -0.00032 -0.00053 0.00034 0.00027 -0.00017 -0.00024 -0.00005 0.00034 -0.00015 0.00023 0.00029 0.00016 0.00022 0.00009 0.00001 0.00003 0.00024 -0.00012 -0.00001 0.00000 -0.00023 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00010 -0.00002 -0.00002 -0.00004 0.00000 -0.00000 -0.00005 -0.00000 0.00003 0.00003 -0.00013 0.00001 0.00004 -0.00011 0.00001 0.00002 -0.00010 0.00009 -0.00016 -0.00001 -0.00017 0.00005 0.00003 0.00010 0.00002 0.00008 -0.00006 0.00016 -0.00015 0.00006 0.00001 -0.00002 -0.00007 0.00005 -0.00002 0.00015 0.00010 -0.00000 0.00010 -0.00000 -0.00010 0.00000 -0.00005 0.00006 0.00000 0.00008 -0.00003 0.00005 0.00006 0.00013 0.00010 0.00017 -0.00006 -0.00022 -0.00007 -0.00023 0.00002 -0.00015 0.00009 -0.00009 0.00000 0.00003 0.00022 -0.00008 -0.00001 -0.00000 -0.00015 -0.00001 -0.00002 -0.00002 -0.00000 0.00002 0.00020 -0.00011 -0.00002 -0.00007 -0.00002 -0.00001 -0.00012 -0.00017 0.00004 -0.00033 -0.00053 0.00011 -0.00049 0.00010 -0.00005 0.00004 -0.00057 0.00011 -0.00033 0.00003 0.00038 -0.00025 0.00008 -0.00014 0.00047 0.00006 -0.00016 0.00005 -0.00024 -0.00001 -0.00036 0.00001 -0.00045 0.00030 0.00003 -0.00039 0.00101 0.00031 0.00068 -0.00003 -0.00169 -0.00107 -0.00146 -0.00085 0.00038 0.00024 -0.00035 -0.00048 0.00040 0.00039 -0.00007 -0.00007 -0.00011 0.00012 -0.00023 0.00000 0.00032 0.00001 0.00031 0.00000 1.82360 1.85576 3.36556 3.39171 1.84800 1.82371 3.36393 1.86170 1.82324 1.86401 1.82366 1.86470 3.33578 3.34990 1.86012 3.47354 1.85249 1.82381 1.83913 1.95703 1.80834 2.11742 1.94935 1.85954 1.93485 1.73856 1.83702 1.83378 1.93313 1.63382 1.69548 1.81094 1.83641 1.72231 1.83753 1.95434 2.98362 3.01284 2.96350 3.08533 3.00557 2.97370 3.10749 3.21746 3.26998 2.98608 3.15154 3.14340 0.28206 2.52430 2.33647 -1.70448 -2.28956 2.04997 2.03839 0.09473 1.52756 -2.84489 -2.35271 -0.44198 0.07990 -1.76654 2.06935 0.22291 -1.96210 2.32380 -0.05432 -2.05161 -2.03693 -0.29826 -0.18013 1.55854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000006 0.001644 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.949762e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 6 6 7 7 9 9 11 12 13 13 15 17 2 3 14 7 15 13 9 17 8 11 10 12 17 15 14 16 16 18 0.965 0.982 1.7809 1.7949 0.9779 0.9651 1.7802 0.9852 0.9648 0.9864 0.965 0.9868 1.7651 1.7727 0.9843 1.8382 0.9803 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 6 6 10 5 5 14 4 4 12 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 14 14 8 11 11 10 12 12 14 16 16 12 16 16 11 18 18 105.3809 112.1396 103.6082 121.3381 111.7202 106.5375 110.8868 99.6061 105.2562 105.066 110.7928 93.6045 97.1628 103.7575 105.1968 98.6957 105.2781 111.9835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 9 7 9 1 13 1 9 7 9 1 3 6 11 12 14 16 3 6 11 12 14 7 17 17 15 13 15 7 17 17 15 13 9 1 4 1 4 3 9 1 4 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.9218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.6197 169.8053 176.7732 172.2199 170.381 178.0669 184.3463 187.3817 171.0729 180.568 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 14 14 2 2 3 3 3 3 8 8 6 6 10 10 10 10 12 12 5 5 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 8 11 8 11 5 16 5 16 6 18 6 18 4 16 4 16 11 18 11 18 4 12 4 16.1028 144.614 133.8308 -97.658 -131.0853 117.5162 116.8747 5.4763 87.5012 -163.0143 -134.7801 -25.2957 4.5553 -101.2377 118.5692 12.7762 -112.4138 133.1368 -3.0993 -117.5487 -116.7254 -17.0894 -10.3384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0147883693 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2797,-1.2111,1.0391;-2.0702,-1.4048,1.5521;-1.1764,-.2331,1.0851;-.1298,1.1815,-1.4032;-1.086,-2.3097,-1.8641;1.9109,.6379,.951;-.8997,1.4797,1.0553;-1.3553,1.9041,1.7889;1.9221,-.6706,-.1966;1.3397,-1.3029,.2379;.0571,1.5179,1.2865;1.3505,-.2614,-.8866;-1.5909,-1.5242,-1.6315;-1.532,-1.4751,-.6498;.2143,.4917,-1.9807;-.4688,-.2157,-1.9373;1.7624,1.3931,1.5656;2.1492,2.1508,1.1163; 0.000000 0.962125 0.000000 0.984538 1.545978 0.000000 3.607182 4.380451 3.047626 0.000000 3.110192 3.668536 3.608112 3.649055 0.000000 3.688658 4.514795 3.210582 3.162562 5.059144 0.000000 2.717520 3.152331 1.735209 2.593464 4.787213 2.935813 0.000000 3.205053 3.393543 2.257180 3.494753 5.583285 3.601859 0.962170 0.000000 3.474217 4.419894 3.381515 3.016013 3.809977 1.740525 3.762155 4.616575 0.000000 2.740679 3.655812 2.862335 3.320429 3.364002 2.145154 3.664182 4.466962 0.963237 0.000000 3.048852 3.624689 2.151265 2.717034 5.087580 2.079241 0.985128 1.548104 3.235289 3.271306 0.000000 3.395312 4.353871 3.205253 2.130738 3.329817 2.121249 3.444736 4.378274 0.985040 1.532846 3.092095 0.000000 2.706849 3.221688 3.036221 3.083517 0.962289 4.858648 4.089018 4.848467 3.889530 3.483123 4.526009 3.286528 0.000000 1.727904 2.267800 2.163028 3.096976 1.539529 4.345137 3.469522 4.170960 3.575294 3.010650 3.902803 3.136487 0.984716 0.000000 3.775027 4.614837 3.443626 0.963266 3.090647 3.390375 3.381569 4.320726 2.729544 3.067509 3.428181 1.747865 2.728464 2.947698 0.000000 3.241472 4.019240 3.104133 1.533789 2.184275 3.838424 3.466379 4.377637 2.992158 3.030546 3.697895 2.101350 1.750651 2.091391 0.984333 0.000000 4.038934 4.745240 3.392880 3.526869 5.795472 0.984957 2.711956 3.167177 2.718458 3.034815 1.732437 2.986756 5.475099 4.897643 3.973133 4.453841 0.000000 4.802700 5.535028 4.091920 3.532873 6.264694 1.540462 3.122572 3.577051 3.120256 3.654516 2.192382 3.235533 5.919877 5.460523 4.011033 4.666790 0.962156 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.8748,1.5521,-1.0009;1.1663,2.4623,-1.1115;.2208,1.5789,-.2655;.1783,-.7867,1.6555;3.0264,-.6616,-.6223;-2.0326,-.6829,-.6034;-.9192,1.4808,1.0391;-1.3077,2.3446,1.2083;-.6365,-1.5732,-1.1398;-.1696,-.8987,-1.6447;-1.6362,.9506,.6204;-.149,-1.6049,-.2844;2.7386,-.0806,.0888;2.1245,.555,-.3454;.6992,-1.4816,1.2388;1.4886,-1.0085,.8896;-2.7277,-.0992,-.2209;-3.1435,-.6336,.4627; 1.9411029 1.2470955 1.0409847 -19.12306 -19.12294 -19.12269 -19.12239 -19.12196 -19.12175 -1.02820 -1.01922 -1.01812 -1.00467 -1.00420 -0.99585 -0.54012 -0.53432 -0.52876 -0.52824 -0.52758 -0.52483 -0.43216 -0.41653 -0.40890 -0.40346 -0.39291 -0.37898 -0.32720 -0.32583 -0.32445 -0.32038 -0.32010 -0.31705 0.00715 0.04697 0.05784 0.06388 0.08776 0.09538 0.11758 0.12263 0.12600 0.14622 0.15361 0.16068 0.16166 0.16827 0.17768 0.18341 0.19319 0.19462 0.21487 0.22258 0.22970 0.23098 0.24223 0.25135 0.25406 0.26543 0.28088 0.29058 0.29670 0.33807 0.36098 0.37536 0.39638 0.41718 0.43923 0.44931 0.50117 0.50757 0.52767 0.53335 0.54193 0.55043 0.56597 0.59230 0.60926 0.62659 0.65969 0.66812 0.88860 0.92557 0.96275 0.96976 0.97390 0.98313 0.99020 1.01657 1.03128 1.04466 1.06257 1.07436 1.08669 1.09413 1.09999 1.10834 1.11192 1.12625 1.20430 1.22381 1.24316 1.25695 1.28888 1.31434 1.32450 1.33466 1.34534 1.36715 1.37172 1.40335 1.41777 1.43093 1.46361 1.47670 1.50283 1.51684 1.57971 1.58170 1.62444 1.63607 1.65806 1.67649 1.69409 1.71538 1.74519 1.79160 1.80681 1.81974 2.01620 2.01878 2.03721 2.05089 2.05879 2.07561 2.28391 2.31233 2.32638 2.36783 2.40974 2.43748 2.58646 2.62303 2.63271 2.65173 2.66757 2.68057 2.72863 2.74281 2.76858 2.77092 2.77821 2.79628 3.06484 3.07206 3.08316 3.09816 3.11546 3.11873 3.12833 3.14374 3.14561 3.16165 3.18171 3.20026 3.29278 3.30957 3.32223 3.33918 3.34434 3.35434 3.68346 3.69115 3.71663 3.72734 3.74236 3.74888 3.88968 3.89866 3.91958 3.92849 3.93488 3.95147 4.98907 5.00511 5.01763 5.02415 5.03025 5.05034 5.37777 5.39243 5.41107 5.42273 5.45317 5.45418 5.65327 5.66309 5.67443 5.68199 5.69009 5.70292 49.87165 49.88464 49.88950 49.92326 49.93577 49.96305 1-A. -0.6875 4.4255 -0.1259 4.4804 -43.1029 -37.3776 -43.7180 -0.3208 -14.3203 0.9594 -1.7034 4.0219 -2.3185 -0.3208 -14.3203 0.9594 -11.0136 62.2808 -2.7525 -0.0405 -11.2112 2.2321 -0.0815 9.3132 0.6662 4.0400 -812.5088 -363.2491 -251.4132 -3.5956 -120.5613 -0.7354 -1.3130 -16.6967 5.9174 -159.5903 -162.7555 -125.8810 3.9826 -41.6144 0.0757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.0609,-1.0544,1.1356;-3.0035,-.9255,1.2968;-1.6751,-.1517,1.1103;-.4087,.9105,-.8654;-.914,-2.6824,-1.3517;2.1235,.6269,.8656;-.7682,1.3819,.8931;-1.1382,2.2277,1.1736;2.4516,.0408,-.783;2.6233,-.9088,-.7828;.1369,1.3288,1.2815;1.552,.1419,-1.1758;-1.5092,-1.9261,-1.4237;-1.74,-1.693,-.4956;-.106,.4925,-1.6961;-.5628,-.3748,-1.7005;1.8017,.9577,1.736;2.3151,1.7561,1.9103; 0.000000 0.965006 0.000000 0.982008 1.548636 0.000000 3.254914 3.844387 2.575921 0.000000 3.186257 3.803578 3.611805 3.660685 0.000000 4.517594 5.374254 3.885334 3.080363 5.009422 0.000000 2.768626 3.237869 1.794857 1.855758 4.645309 2.988803 0.000000 3.409531 3.665713 2.440021 2.534664 5.525944 3.646393 0.964827 0.000000 5.024190 5.917557 4.544367 2.990655 4.366477 1.780196 3.869760 4.636500 0.000000 5.063887 5.998875 4.757494 3.536916 3.997744 2.307679 4.422524 5.273912 0.965040 0.000000 3.245222 3.865886 2.346252 2.254237 4.912003 2.147556 0.986402 1.563864 3.358332 3.930658 0.000000 4.452624 5.292014 3.965644 2.128683 3.753425 2.174635 3.346841 4.136080 0.986751 1.551168 3.073926 0.000000 2.759333 3.261127 3.097904 3.093449 0.965065 4.995548 4.106053 4.912994 4.468455 4.303921 4.541177 3.702563 0.000000 1.780860 2.323363 2.226821 2.947488 1.547299 4.707657 3.511144 4.303522 4.545153 4.442592 3.976505 3.829730 0.984346 0.000000 3.772602 4.400399 3.279111 0.977924 3.294123 3.398666 2.816627 3.508704 2.752967 3.201119 3.102257 1.772747 2.809455 2.981232 0.000000 3.278601 3.904351 3.031076 1.540555 2.360002 3.847696 3.139301 3.919757 3.178212 3.358419 3.504880 2.239360 1.838151 2.138981 0.980308 0.000000 4.396400 5.179735 3.702779 3.413934 5.491726 0.985175 2.737663 3.251481 2.758342 3.240855 1.765110 3.034166 5.409437 4.954815 3.954061 4.379039 0.000000 5.258198 5.987995 4.494677 3.979747 6.384987 1.550203 3.268310 3.562419 3.196030 3.801206 2.307054 3.565346 6.268955 5.842031 4.523738 5.085396 0.965127 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.9578,1.4571,-.7169;2.6525,2.0336,-.3761;1.1978,1.5762,-.1066;.0609,-.2655,1.2903;2.3515,-1.6681,-1.1969;-2.3275,.0296,-.6324;-.2659,1.5256,.9311;-.4308,2.2018,1.5993;-1.9432,-1.6941,-.4086;-1.6243,-2.0851,-1.2313;-1.0909,1.4532,.3953;-1.1453,-1.6117,.166;2.5001,-1.2238,-.3532;2.3699,-.2665,-.5416;.1988,-1.2331,1.2582;1.0082,-1.3354,.7147;-2.4157,1.0095,-.6835;-3.2777,1.2078,-.2975; 1.8246709 1.1824421 0.8896870 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 4.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -2.70478607e-01 1.74113520e+00 -4.95475725e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001608159 -0.002057519 -0.000719388 -0.002371905 -0.000986708 0.001659526 0.000193558 0.002105161 0.000118071 -0.001074814 0.003057003 0.001942946 0.000999129 -0.002926283 -0.001528644 0.000508039 -0.001386839 -0.001074325 -0.000606160 -0.000681303 -0.002790562 -0.001712426 0.001465425 0.002118946 0.002316776 -0.000242002 -0.000149763 -0.001274774 -0.002599556 0.001477145 0.001337462 0.000545606 0.000406613 -0.000263127 0.000549822 -0.000987352 -0.001533688 0.000854761 -0.001925477 0.000001406 0.000113395 0.002256827 0.001694753 0.000235853 -0.002060707 -0.001257409 -0.000979559 -0.000443472 -0.000453727 -0.000041420 0.002481768 0.001888748 0.002974162 -0.000782150 0.003057003 0.001549687 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877468786128 -458.877470653503 -0.000001867375 -458.877470644601 0.000000008902 -458.877470680247 -0.000000035646 -458.877470680699 -0.000000000452 -458.877470680708 -0.000000000009 -458.877470680715 -0.000000000008 -458.877470681 7 4.572901378800e+02 -1.661399801758e+03 4.571551616038e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT15496.300S Fri Sep 30 03:14:12 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.760738 0.333145 0.429344 0.316246 0.311258 0.431770 -0.772079 0.335669 -0.717693 0.313980 0.432560 0.404126 -0.747649 0.432214 -0.726162 0.423825 -0.757685 0.317871 -0.00000 -19.12969 -19.12447 -19.12413 -19.12253 -19.12165 -19.11353 -1.02647 -1.01690 -1.01307 -1.00595 -1.00339 -0.99240 -0.54502 -0.53533 -0.53014 -0.52975 -0.52624 -0.51879 -0.43445 -0.41673 -0.40437 -0.40042 -0.38879 -0.37445 -0.33192 -0.32413 -0.32307 -0.32241 -0.32078 -0.31408 0.00956 0.04582 0.05146 0.07563 0.08272 0.09848 0.11406 0.12108 0.12316 0.14422 0.14909 0.15121 0.16314 0.16651 0.17019 0.18614 0.19410 0.19849 0.20737 0.21936 0.23094 0.23436 0.24661 0.26079 0.26406 0.26835 0.27478 0.28204 0.28596 0.29386 0.31633 0.34625 0.37208 0.40954 0.43490 0.47095 0.50196 0.50794 0.51087 0.53166 0.53853 0.54941 0.57980 0.60314 0.60478 0.62834 0.62924 0.65297 0.92479 0.94963 0.95236 0.95873 0.97807 0.98991 0.99540 1.00330 1.00984 1.03647 1.05598 1.06122 1.07829 1.08721 1.09081 1.09585 1.10349 1.11496 1.19845 1.20792 1.24676 1.26644 1.28383 1.29589 1.30210 1.30978 1.33889 1.36960 1.37127 1.38855 1.40569 1.41821 1.42703 1.44092 1.46461 1.54105 1.57347 1.59613 1.60548 1.60666 1.62955 1.65253 1.68048 1.71929 1.75218 1.75743 1.79811 1.83606 2.01345 2.02497 2.03315 2.03896 2.05435 2.21459 2.27991 2.29560 2.29995 2.34106 2.35818 2.42112 2.53848 2.56865 2.58054 2.59178 2.59829 2.68958 2.70320 2.72348 2.73555 2.74170 2.77501 2.80192 3.06714 3.07474 3.08250 3.09311 3.10658 3.12405 3.12740 3.13012 3.14318 3.15640 3.17627 3.20249 3.28972 3.30119 3.31301 3.33138 3.34075 3.35986 3.67576 3.69095 3.70598 3.70753 3.72659 3.74036 3.89126 3.89646 3.90396 3.91345 3.92739 3.93673 4.98228 4.99611 5.00055 5.00868 5.02468 5.03560 5.34589 5.36933 5.40017 5.41852 5.43010 5.48501 5.63924 5.65217 5.65878 5.66628 5.68280 5.73269 49.86245 49.87979 49.89238 49.90542 49.91429 49.95146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.731531 0.321116 0.411265 0.384505 0.310317 0.422558 -0.757469 0.345538 -0.736007 0.313473 0.414805 0.415028 -0.725221 0.411932 -0.785872 0.404904 -0.737438 0.318096 -0.00000 -3.19961075e-01 1.53933427e+00 -2.30509500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8133 3.9126 -0.5859 4.0389 -39.4124 -35.8579 -41.9373 -0.0612 -3.8502 17.9002 -0.3432 3.2113 -2.8681 -0.0612 -3.8502 17.9002 -26.5913 23.4009 -3.8852 10.4287 43.0573 1.0793 0.1841 -0.9591 -1.6439 -0.9215 -789.9065 -460.6695 -198.7175 7.0665 -26.6445 0.1198 78.9326 -10.5732 59.8117 -209.6961 -176.7373 -99.3972 37.6185 -9.9701 -3.7969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8774707 1.231E-9 1.219E-5 2.1156472,8.288524,-10.4041712,-4.4064105,-3.6274354,8.1962332 C01 [X(H12O6)] -0.3022796 0.4872602 1.4819799 -0.000003286 -0.000006575 0.000012815 -0.000001368 0.000019269 0.000000651 0.000008101 0.000029333 0.000011258 0.000017924 -0.000003757 0.000002767 0.000000830 0.000009815 -0.000003194 -0.000002438 -0.000021003 -0.000014873 0.000004242 0.000023202 0.000006806 0.000005428 -0.000005245 -0.000005842 0.000014999 -0.000013186 -0.000005381 -0.000006982 -0.000005293 0.000003407 0.000006783 -0.000018259 0.000000517 -0.000016812 0.000005457 0.000013724 -0.000023213 0.000005912 0.000021311 -0.000011103 -0.000009579 -0.000021737 -0.000017564 -0.000017212 -0.000009447 0.000006523 0.000010449 -0.000004361 0.000012642 0.000009290 -0.000012191 0.000005293 -0.000012618 0.000003771 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.0609,-1.0544,1.1356;-3.0035,-.9255,1.2968;-1.6751,-.1517,1.1103;-.4087,.9105,-.8654;-.914,-2.6824,-1.3517;2.1235,.6269,.8656;-.7682,1.3819,.8931;-1.1382,2.2277,1.1736;2.4516,.0408,-.783;2.6233,-.9088,-.7828;.137,1.3288,1.2815;1.552,.1419,-1.1758;-1.5092,-1.9261,-1.4237;-1.74,-1.693,-.4956;-.106,.4925,-1.6961;-.5628,-.3748,-1.7005;1.8017,.9577,1.736;2.3151,1.7561,1.9103; Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 6Agua-solo CONF5 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.0609,-1.0544,1.1356;-3.0035,-.9255,1.2968;-1.6751,-.1517,1.1103;-.4087,.9105,-.8654;-.914,-2.6824,-1.3517;2.1235,.6269,.8656;-.7682,1.3819,.8931;-1.1382,2.2277,1.1736;2.4516,.0408,-.783;2.6233,-.9088,-.7828;.1369,1.3288,1.2815;1.552,.1419,-1.1758;-1.5092,-1.9261,-1.4237;-1.74,-1.693,-.4956;-.106,.4925,-1.6961;-.5628,-.3748,-1.7005;1.8017,.9577,1.736;2.3151,1.7561,1.9103; Optimization 6Agua-solo CONF5 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 6 6 7 7 9 9 11 12 13 13 15 17 2 3 14 7 15 13 9 17 8 11 10 12 17 15 14 16 16 18 0.965 0.982 1.7809 1.7949 0.9779 0.9651 1.7802 0.9852 0.9648 0.9864 0.965 0.9868 1.7651 1.7727 0.9843 1.8382 0.9803 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 6 6 10 5 5 14 4 4 12 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 14 14 8 11 11 10 12 12 14 16 16 12 16 16 11 18 18 105.3809 112.1396 103.6082 121.3381 111.7202 106.5375 110.8868 99.6061 105.2562 105.066 110.7928 93.6045 97.1628 103.7575 105.1968 98.6957 105.2781 111.9835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 9 7 9 1 13 1 9 7 9 1 13 3 6 11 12 14 16 3 6 11 12 14 16 7 17 17 15 13 15 7 17 17 15 13 15 9 1 4 1 4 3 9 1 4 1 4 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.9218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.6197 169.8053 176.7732 172.2199 170.381 178.0669 184.3463 187.3817 171.0729 180.568 180.126 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 14 14 2 2 3 3 3 3 8 8 6 6 10 10 10 10 12 12 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 15 8 11 8 11 5 16 5 16 6 18 6 18 4 16 4 16 11 18 11 18 4 12 4 12 16.1028 144.614 133.8308 -97.658 -131.0853 117.5162 116.8747 5.4763 87.5012 -163.0143 -134.7801 -25.2957 4.5553 -101.2377 118.5692 12.7762 -112.4138 133.1368 -3.0993 -117.5487 -116.7254 -17.0894 -10.3384 89.2977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00072 0.00106 0.00214 0.00253 0.00357 0.00399 0.00562 0.00635 0.00700 0.00839 0.00957 0.01122 0.01142 0.01225 0.01243 0.01289 0.01418 0.01527 0.01591 0.01750 0.01850 0.01955 0.02067 0.02129 0.02189 0.02263 0.02917 0.05042 0.06071 0.06287 0.06693 0.07124 0.07666 0.09098 0.18574 0.43016 0.44537 0.44833 0.45411 0.45876 0.46983 0.47646 0.52673 0.52687 0.52726 0.52728 0.52847 Angle between quadratic step and forces= 64.37 degrees. 1 2 0.00091161 0.00000094 0.00000099 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.82360 1.85573 3.36534 3.39179 1.84801 1.82371 3.36408 1.86171 1.82326 1.86403 1.82366 1.86469 3.33557 3.35001 1.86014 3.47360 1.85251 1.82382 1.83924 1.95720 1.80830 2.11775 1.94989 1.85943 1.93534 1.73845 1.83707 1.83375 1.93370 1.63371 1.69581 1.81091 1.83603 1.72257 1.83745 1.95448 2.98315 3.01278 2.96366 3.08527 3.00580 2.97371 3.10785 3.21745 3.27043 2.98578 3.15151 3.14379 0.28105 2.52399 2.33579 -1.70445 -2.28787 2.05104 2.03985 0.09558 1.52718 -2.84514 -2.35236 -0.44149 0.07951 -1.76693 2.06942 0.22299 -1.96199 2.32368 -0.05409 -2.05161 -2.03724 -0.29827 -0.18044 1.55854 -0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 0.00123 -0.00057 -0.00000 0.00001 -0.00074 0.00006 -0.00002 0.00002 -0.00000 0.00004 -0.00038 -0.00014 -0.00009 0.00022 -0.00003 -0.00002 -0.00016 -0.00103 0.00001 -0.00036 -0.00039 0.00013 -0.00116 -0.00033 -0.00004 0.00002 -0.00239 0.00012 -0.00077 0.00002 0.00027 -0.00002 0.00014 0.00065 0.00044 -0.00005 -0.00022 0.00043 -0.00037 0.00006 -0.00029 -0.00020 -0.00042 0.00068 0.00025 -0.00035 0.00224 0.00168 0.00088 0.00032 -0.00427 -0.00172 -0.00360 -0.00105 0.00070 0.00098 0.00012 0.00039 0.00033 0.00044 -0.00096 -0.00085 0.00023 -0.00054 -0.00028 -0.00106 0.00088 0.00010 0.00065 -0.00013 0.00001 0.00008 0.00123 -0.00057 -0.00000 0.00001 -0.00074 0.00006 -0.00002 0.00002 -0.00000 0.00004 -0.00038 -0.00014 -0.00009 0.00022 -0.00003 -0.00002 -0.00016 -0.00103 0.00001 -0.00036 -0.00039 0.00013 -0.00116 -0.00033 -0.00004 0.00002 -0.00239 0.00012 -0.00077 0.00002 0.00027 -0.00002 0.00014 0.00065 0.00044 -0.00005 -0.00022 0.00043 -0.00037 0.00006 -0.00029 -0.00020 -0.00042 0.00068 0.00025 -0.00035 0.00224 0.00168 0.00088 0.00032 -0.00427 -0.00172 -0.00360 -0.00105 0.00070 0.00098 0.00012 0.00039 0.00033 0.00044 -0.00096 -0.00085 0.00023 -0.00054 -0.00028 -0.00106 0.00088 0.00010 0.00065 -0.00013 1.82360 1.85580 3.36657 3.39122 1.84800 1.82372 3.36335 1.86177 1.82324 1.86405 1.82366 1.86473 3.33519 3.34987 1.86005 3.47383 1.85249 1.82381 1.83908 1.95617 1.80831 2.11739 1.94949 1.85956 1.93418 1.73812 1.83703 1.83376 1.93131 1.63382 1.69504 1.81093 1.83630 1.72255 1.83759 1.95513 2.98359 3.01273 2.96344 3.08570 3.00544 2.97377 3.10756 3.21724 3.27001 2.98646 3.15176 3.14344 0.28329 2.52567 2.33667 -1.70413 -2.29215 2.04932 2.03625 0.09453 1.52789 -2.84416 -2.35224 -0.44110 0.07983 -1.76649 2.06846 0.22214 -1.96176 2.32313 -0.05437 -2.05267 -2.03636 -0.29816 -0.17979 1.55841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000006 0.004377 0.000912 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.485456e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.0827325331 18 18 18 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) -0.0136597124 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965006 0.000000 0.982008 1.548636 0.000000 3.254914 3.844387 2.575921 0.000000 3.186257 3.803578 3.611805 3.660685 0.000000 4.517594 5.374254 3.885334 3.080363 5.009422 0.000000 2.768626 3.237869 1.794857 1.855758 4.645309 2.988803 0.000000 3.409531 3.665713 2.440021 2.534664 5.525944 3.646393 0.964827 0.000000 5.024190 5.917557 4.544367 2.990655 4.366477 1.780196 3.869760 4.636500 0.000000 5.063887 5.998875 4.757494 3.536916 3.997744 2.307679 4.422524 5.273912 0.965040 0.000000 3.245222 3.865886 2.346252 2.254237 4.912003 2.147556 0.986402 1.563864 3.358332 3.930658 0.000000 4.452624 5.292014 3.965644 2.128683 3.753425 2.174635 3.346841 4.136080 0.986751 1.551168 3.073926 0.000000 2.759333 3.261127 3.097904 3.093449 0.965065 4.995548 4.106053 4.912994 4.468455 4.303921 4.541177 3.702563 0.000000 1.780860 2.323363 2.226821 2.947488 1.547299 4.707657 3.511144 4.303522 4.545153 4.442592 3.976505 3.829730 0.984346 0.000000 3.772602 4.400399 3.279111 0.977924 3.294123 3.398666 2.816627 3.508704 2.752967 3.201119 3.102257 1.772747 2.809455 2.981232 0.000000 3.278601 3.904351 3.031076 1.540555 2.360002 3.847696 3.139301 3.919757 3.178212 3.358419 3.504880 2.239360 1.838151 2.138981 0.980308 0.000000 4.396400 5.179735 3.702779 3.413934 5.491726 0.985175 2.737663 3.251481 2.758342 3.240855 1.765110 3.034166 5.409437 4.954815 3.954061 4.379039 0.000000 5.258198 5.987995 4.494677 3.979747 6.384987 1.550203 3.268310 3.562419 3.196030 3.801206 2.307054 3.565346 6.268955 5.842031 4.523738 5.085396 0.965127 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.9578,1.4571,-.7169;2.6525,2.0336,-.3761;1.1978,1.5762,-.1066;.0609,-.2655,1.2903;2.3515,-1.6681,-1.1969;-2.3275,.0296,-.6324;-.2659,1.5256,.9311;-.4308,2.2018,1.5993;-1.9432,-1.6941,-.4086;-1.6243,-2.0851,-1.2313;-1.0909,1.4532,.3953;-1.1453,-1.6117,.166;2.5001,-1.2238,-.3532;2.3699,-.2665,-.5416;.1988,-1.2331,1.2582;1.0082,-1.3354,.7147;-2.4157,1.0095,-.6835;-3.2777,1.2078,-.2975; 1.8246709 1.1824421 0.8896870 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= 204 RedAO= T EigKep= 4.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877470680720 -458.877470681 1 4.572901357993e+02 -1.661399801516e+03 4.571551634428e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.51D+01 1.39D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 8.58D-01 1.28D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.35D-03 1.26D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.99D-05 4.97D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.22D-08 2.55D-05. 27 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.58D-11 7.87D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.12D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 300 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.089 -1.010 65.664 0.287 1.884 61.454 60.267 -1.129 60.911 -0.145 2.999 57.513 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1201.800S Fri Sep 30 03:16:43 2022 -19.12969 -19.12447 -19.12413 -19.12253 -19.12165 -19.11353 -1.02647 -1.01690 -1.01307 -1.00595 -1.00339 -0.99240 -0.54502 -0.53533 -0.53014 -0.52975 -0.52624 -0.51879 -0.43445 -0.41673 -0.40437 -0.40042 -0.38879 -0.37445 -0.33192 -0.32413 -0.32307 -0.32241 -0.32078 -0.31408 0.00956 0.04582 0.05146 0.07563 0.08272 0.09848 0.11406 0.12108 0.12316 0.14422 0.14909 0.15121 0.16314 0.16651 0.17019 0.18614 0.19410 0.19849 0.20737 0.21936 0.23094 0.23436 0.24661 0.26079 0.26406 0.26835 0.27478 0.28204 0.28596 0.29386 0.31633 0.34625 0.37208 0.40954 0.43490 0.47095 0.50196 0.50794 0.51087 0.53166 0.53853 0.54941 0.57980 0.60314 0.60478 0.62834 0.62924 0.65297 0.92479 0.94963 0.95236 0.95873 0.97807 0.98991 0.99540 1.00330 1.00984 1.03647 1.05598 1.06122 1.07829 1.08721 1.09081 1.09585 1.10349 1.11496 1.19845 1.20792 1.24676 1.26644 1.28383 1.29589 1.30210 1.30978 1.33889 1.36960 1.37127 1.38855 1.40569 1.41821 1.42703 1.44092 1.46461 1.54105 1.57347 1.59613 1.60548 1.60666 1.62955 1.65253 1.68048 1.71929 1.75218 1.75743 1.79811 1.83606 2.01345 2.02497 2.03315 2.03896 2.05435 2.21459 2.27991 2.29560 2.29995 2.34106 2.35818 2.42112 2.53848 2.56865 2.58054 2.59178 2.59829 2.68958 2.70320 2.72348 2.73555 2.74170 2.77501 2.80192 3.06714 3.07474 3.08250 3.09311 3.10658 3.12405 3.12740 3.13012 3.14318 3.15640 3.17627 3.20249 3.28972 3.30119 3.31301 3.33138 3.34075 3.35986 3.67576 3.69095 3.70598 3.70753 3.72659 3.74036 3.89126 3.89646 3.90396 3.91345 3.92739 3.93673 4.98228 4.99611 5.00055 5.00868 5.02468 5.03560 5.34589 5.36933 5.40017 5.41852 5.43010 5.48501 5.63924 5.65217 5.65878 5.66628 5.68280 5.73269 49.86245 49.87979 49.89238 49.90542 49.91429 49.95146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.731531 0.321116 0.411265 0.384505 0.310317 0.422558 -0.757469 0.345538 -0.736007 0.313473 0.414805 0.415028 -0.725221 0.411932 -0.785872 0.404904 -0.737438 0.318096 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.000851 0.002874 -0.007506 -0.002972 0.003537 0.003216 -0.00000 -3.19961061e-01 1.53933418e+00 -2.30509562e-01 6.50893070e+01 -1.00997253e+00 6.56638005e+01 2.87286077e-01 1.88441684e+00 6.14540069e+01 -0.0007 0.0002 0.0009 11.4063 12.7976 23.7158 32.9562 39.1724 53.4993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8830 38.6574 53.1686 73.1378 92.9253 171.3822 186.8866 195.3275 211.5766 217.1813 225.9592 233.4754 242.6243 246.3062 254.3621 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3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.0609,-1.0544,1.1356;-3.0035,-.9255,1.2968;-1.6751,-.1517,1.1103;-.4087,.9105,-.8654;-.914,-2.6824,-1.3517;2.1235,.6269,.8656;-.7682,1.3819,.8931;-1.1382,2.2277,1.1736;2.4516,.0408,-.783;2.6233,-.9088,-.7828;.1369,1.3288,1.2815;1.552,.1419,-1.1758;-1.5092,-1.9261,-1.4237;-1.74,-1.693,-.4956;-.106,.4925,-1.6961;-.5628,-.3748,-1.7005;1.8017,.9577,1.736;2.3151,1.7561,1.9103; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF5 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.0827325331 18 18 18 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) -0.0136597124 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965006 0.000000 0.982008 1.548636 0.000000 3.254914 3.844387 2.575921 0.000000 3.186257 3.803578 3.611805 3.660685 0.000000 4.517594 5.374254 3.885334 3.080363 5.009422 0.000000 2.768626 3.237869 1.794857 1.855758 4.645309 2.988803 0.000000 3.409531 3.665713 2.440021 2.534664 5.525944 3.646393 0.964827 0.000000 5.024190 5.917557 4.544367 2.990655 4.366477 1.780196 3.869760 4.636500 0.000000 5.063887 5.998875 4.757494 3.536916 3.997744 2.307679 4.422524 5.273912 0.965040 0.000000 3.245222 3.865886 2.346252 2.254237 4.912003 2.147556 0.986402 1.563864 3.358332 3.930658 0.000000 4.452624 5.292014 3.965644 2.128683 3.753425 2.174635 3.346841 4.136080 0.986751 1.551168 3.073926 0.000000 2.759333 3.261127 3.097904 3.093449 0.965065 4.995548 4.106053 4.912994 4.468455 4.303921 4.541177 3.702563 0.000000 1.780860 2.323363 2.226821 2.947488 1.547299 4.707657 3.511144 4.303522 4.545153 4.442592 3.976505 3.829730 0.984346 0.000000 3.772602 4.400399 3.279111 0.977924 3.294123 3.398666 2.816627 3.508704 2.752967 3.201119 3.102257 1.772747 2.809455 2.981232 0.000000 3.278601 3.904351 3.031076 1.540555 2.360002 3.847696 3.139301 3.919757 3.178212 3.358419 3.504880 2.239360 1.838151 2.138981 0.980308 0.000000 4.396400 5.179735 3.702779 3.413934 5.491726 0.985175 2.737663 3.251481 2.758342 3.240855 1.765110 3.034166 5.409437 4.954815 3.954061 4.379039 0.000000 5.258198 5.987995 4.494677 3.979747 6.384987 1.550203 3.268310 3.562419 3.196030 3.801206 2.307054 3.565346 6.268955 5.842031 4.523738 5.085396 0.965127 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.9578,1.4571,-.7169;2.6525,2.0336,-.3761;1.1978,1.5762,-.1066;.0609,-.2655,1.2903;2.3515,-1.6681,-1.1969;-2.3275,.0296,-.6324;-.2659,1.5256,.9311;-.4308,2.2018,1.5993;-1.9432,-1.6941,-.4086;-1.6243,-2.0851,-1.2313;-1.0909,1.4532,.3953;-1.1453,-1.6117,.166;2.5001,-1.2238,-.3532;2.3699,-.2665,-.5416;.1988,-1.2331,1.2582;1.0082,-1.3354,.7147;-2.4157,1.0095,-.6835;-3.2777,1.2078,-.2975; 1.8246709 1.1824421 0.8896870 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= 204 RedAO= T EigKep= 4.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877470680711 -458.877470681 1 4.572901389462e+02 -1.661399802557e+03 4.571551613369e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT40.200S Fri Sep 30 03:16:48 2022 -19.12969 -19.12447 -19.12413 -19.12253 -19.12165 -19.11353 -1.02647 -1.01690 -1.01307 -1.00595 -1.00339 -0.99240 -0.54502 -0.53533 -0.53014 -0.52975 -0.52624 -0.51879 -0.43445 -0.41673 -0.40437 -0.40042 -0.38879 -0.37445 -0.33192 -0.32413 -0.32307 -0.32241 -0.32078 -0.31408 0.00956 0.04582 0.05146 0.07563 0.08272 0.09848 0.11406 0.12108 0.12316 0.14422 0.14909 0.15121 0.16314 0.16651 0.17019 0.18614 0.19410 0.19849 0.20737 0.21936 0.23094 0.23436 0.24661 0.26079 0.26406 0.26835 0.27478 0.28204 0.28596 0.29386 0.31633 0.34625 0.37208 0.40954 0.43490 0.47095 0.50196 0.50794 0.51087 0.53166 0.53853 0.54941 0.57980 0.60314 0.60478 0.62834 0.62924 0.65297 0.92479 0.94963 0.95236 0.95873 0.97807 0.98991 0.99540 1.00330 1.00984 1.03647 1.05598 1.06122 1.07829 1.08721 1.09081 1.09585 1.10349 1.11496 1.19845 1.20792 1.24676 1.26644 1.28383 1.29589 1.30210 1.30978 1.33889 1.36960 1.37127 1.38855 1.40569 1.41821 1.42703 1.44092 1.46461 1.54105 1.57347 1.59613 1.60548 1.60666 1.62955 1.65253 1.68048 1.71929 1.75218 1.75743 1.79811 1.83606 2.01345 2.02497 2.03315 2.03896 2.05435 2.21459 2.27991 2.29560 2.29995 2.34106 2.35818 2.42112 2.53848 2.56865 2.58054 2.59178 2.59829 2.68958 2.70320 2.72348 2.73555 2.74170 2.77501 2.80192 3.06714 3.07474 3.08250 3.09311 3.10658 3.12405 3.12740 3.13012 3.14318 3.15640 3.17627 3.20249 3.28972 3.30119 3.31301 3.33138 3.34075 3.35986 3.67576 3.69095 3.70598 3.70753 3.72659 3.74035 3.89126 3.89646 3.90396 3.91345 3.92739 3.93673 4.98228 4.99611 5.00055 5.00868 5.02468 5.03560 5.34589 5.36933 5.40017 5.41852 5.43010 5.48501 5.63924 5.65217 5.65878 5.66628 5.68280 5.73269 49.86245 49.87979 49.89238 49.90542 49.91429 49.95146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.731531 0.321116 0.411265 0.384505 0.310317 0.422558 -0.757469 0.345538 -0.736007 0.313473 0.414805 0.415028 -0.725221 0.411932 -0.785872 0.404904 -0.737438 0.318096 -0.00000 -0.8133 3.9126 -0.5859 4.0389 -39.4124 -35.8579 -41.9373 -0.0612 -3.8502 17.9002 -0.3432 3.2113 -2.8681 -0.0612 -3.8502 17.9002 -26.5913 23.4009 -3.8852 10.4287 43.0573 1.0793 0.1841 -0.9591 -1.6439 -0.9215 -789.9065 -460.6695 -198.7175 7.0665 -26.6445 0.1198 78.9326 -10.5732 59.8117 -209.6960 -176.7373 -99.3972 37.6185 -9.9701 -3.7969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8774707 RMSD=1.566e-09 Dipole=-0.3022796,0.4872602,1.4819799 Quadrupole=2.1156478,8.2885239,-10.4041717,-4.4064106,-3.6274357,8.1962333 PG=C01 [X(H12O6)] 0 -2.0608601091 -1.0544150222 1.1355678994 0 -3.0035401097 -0.9255438428 1.2967626748 0 -1.6751469364 -0.1516832358 1.1102586029 0 -0.4086721569 0.9105141876 -0.8653802142 0 -0.9139925835 -2.682355984 -1.3517472511 0 2.123503245 0.6269177837 0.8656018141 0 -0.7682409818 1.3819031362 0.8931248566 0 -1.1382248942 2.2276880958 1.1735723124 0 2.4515545682 0.0408363917 -0.7830301105 0 2.6233369522 -0.9087914308 -0.7827750226 0 0.1369500754 1.3288211644 1.2814544899 0 1.5519762768 0.1418650712 -1.1757503259 0 -1.509218459 -1.9261265089 -1.4236762719 0 -1.7400492845 -1.6930197334 -0.495605986 0 -0.1060197995 0.4925259999 -1.696056541 0 -0.5628272341 -0.3748328713 -1.7005014213 0 1.8016717889 0.9577173951 1.7359844259 0 2.3151423224 1.7561194951 1.9102584683 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.0609,-1.0544,1.1356;-3.0035,-.9255,1.2968;-1.6751,-.1517,1.1103;-.4087,.9105,-.8654;-.914,-2.6824,-1.3517;2.1235,.6269,.8656;-.7682,1.3819,.8931;-1.1382,2.2277,1.1736;2.4516,.0408,-.783;2.6233,-.9088,-.7828;.1369,1.3288,1.2815;1.552,.1419,-1.1758;-1.5092,-1.9261,-1.4237;-1.74,-1.693,-.4956;-.106,.4925,-1.6961;-.5628,-.3748,-1.7005;1.8017,.9577,1.736;2.3151,1.7561,1.9103; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF5 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.0827325331 18 18 18 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) -0.0136597124 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965006 0.000000 0.982008 1.548636 0.000000 3.254914 3.844387 2.575921 0.000000 3.186257 3.803578 3.611805 3.660685 0.000000 4.517594 5.374254 3.885334 3.080363 5.009422 0.000000 2.768626 3.237869 1.794857 1.855758 4.645309 2.988803 0.000000 3.409531 3.665713 2.440021 2.534664 5.525944 3.646393 0.964827 0.000000 5.024190 5.917557 4.544367 2.990655 4.366477 1.780196 3.869760 4.636500 0.000000 5.063887 5.998875 4.757494 3.536916 3.997744 2.307679 4.422524 5.273912 0.965040 0.000000 3.245222 3.865886 2.346252 2.254237 4.912003 2.147556 0.986402 1.563864 3.358332 3.930658 0.000000 4.452624 5.292014 3.965644 2.128683 3.753425 2.174635 3.346841 4.136080 0.986751 1.551168 3.073926 0.000000 2.759333 3.261127 3.097904 3.093449 0.965065 4.995548 4.106053 4.912994 4.468455 4.303921 4.541177 3.702563 0.000000 1.780860 2.323363 2.226821 2.947488 1.547299 4.707657 3.511144 4.303522 4.545153 4.442592 3.976505 3.829730 0.984346 0.000000 3.772602 4.400399 3.279111 0.977924 3.294123 3.398666 2.816627 3.508704 2.752967 3.201119 3.102257 1.772747 2.809455 2.981232 0.000000 3.278601 3.904351 3.031076 1.540555 2.360002 3.847696 3.139301 3.919757 3.178212 3.358419 3.504880 2.239360 1.838151 2.138981 0.980308 0.000000 4.396400 5.179735 3.702779 3.413934 5.491726 0.985175 2.737663 3.251481 2.758342 3.240855 1.765110 3.034166 5.409437 4.954815 3.954061 4.379039 0.000000 5.258198 5.987995 4.494677 3.979747 6.384987 1.550203 3.268310 3.562419 3.196030 3.801206 2.307054 3.565346 6.268955 5.842031 4.523738 5.085396 0.965127 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.9578,1.4571,-.7169;2.6525,2.0336,-.3761;1.1978,1.5762,-.1066;.0609,-.2655,1.2903;2.3515,-1.6681,-1.1969;-2.3275,.0296,-.6324;-.2659,1.5256,.9311;-.4308,2.2018,1.5993;-1.9432,-1.6941,-.4086;-1.6243,-2.0851,-1.2313;-1.0909,1.4532,.3953;-1.1453,-1.6117,.166;2.5001,-1.2238,-.3532;2.3699,-.2665,-.5416;.1988,-1.2331,1.2582;1.0082,-1.3354,.7147;-2.4157,1.0095,-.6835;-3.2777,1.2078,-.2975; 1.8246709 1.1824421 0.8896870 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= 204 RedAO= T EigKep= 4.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877470680711 -458.877470681 1 4.572901389462e+02 -1.661399802557e+03 4.571551613369e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.8766 157.41 0.0298 0.000 30 31 0.69328 -458.588010714 2 Singlet-A 8.0125 154.74 0.0136 0.000 27 31 0.17887 27 32 -0.10692 28 31 0.28656 29 31 0.58272 3 Singlet-A 8.0795 153.46 0.0801 0.000 27 31 0.35608 28 31 0.46473 28 32 -0.11304 29 31 -0.33369 4 Singlet-A 8.0902 153.25 0.0894 0.000 27 31 0.54612 28 31 -0.39693 29 32 -0.13289 5 Singlet-A 8.1097 152.88 0.0690 0.000 26 31 0.67287 26 32 0.13471 6 Singlet-A 8.3155 149.10 0.1975 0.000 25 31 0.67080 25 33 0.10271 27 32 -0.11633 7 Singlet-A 8.9932 137.86 0.0123 0.000 28 32 0.10970 29 31 -0.13851 29 32 -0.13271 29 33 -0.11539 30 32 0.61328 30 33 0.16944 8 Singlet-A 9.0649 136.77 0.0107 0.000 26 32 -0.11376 26 33 0.11606 29 32 -0.19752 30 32 -0.21085 30 33 0.57373 9 Singlet-A 9.0939 136.34 0.0205 0.000 26 32 -0.22985 27 32 -0.24072 28 31 -0.14202 28 32 0.22741 29 32 0.44426 29 33 0.17546 30 33 0.12734 10 Singlet-A 9.1288 135.82 0.0191 0.000 25 31 0.10773 26 32 0.13742 27 32 0.46488 27 33 -0.11944 28 33 -0.19015 29 31 0.12066 29 32 0.23498 29 33 0.17355 30 33 0.18798 11 Singlet-A 9.1338 135.74 0.0238 0.000 27 32 0.14008 27 33 -0.16585 28 32 0.52249 29 32 -0.14413 29 33 -0.16047 30 32 -0.17348 30 33 -0.12767 12 Singlet-A 9.2192 134.48 0.0286 0.000 26 31 -0.14130 26 32 0.40216 26 33 -0.22827 27 32 -0.14892 27 33 0.20291 28 32 0.16272 28 33 -0.16270 29 32 0.10158 29 33 -0.22031 30 32 -0.11075 30 33 0.21514 13 Singlet-A 9.2759 133.66 0.0105 0.000 25 31 0.10985 25 32 -0.19886 25 33 -0.17683 26 32 0.19478 27 33 0.20925 28 32 0.17471 28 33 0.41604 29 33 0.26523 14 Singlet-A 9.3247 132.96 0.0123 0.000 26 32 0.33178 26 33 0.32583 27 32 -0.27941 27 33 -0.22342 28 32 0.10667 28 33 -0.13678 29 33 0.24930 15 Singlet-A 9.3377 132.78 0.0323 0.000 24 31 -0.10105 25 32 -0.15577 26 33 0.39398 28 33 0.18178 29 32 0.27654 29 33 -0.38595 16 Singlet-A 9.3475 132.64 0.0140 0.000 24 31 -0.20355 25 33 0.11927 26 32 -0.14251 26 33 0.18284 27 32 0.10158 27 33 0.47415 28 32 0.10922 28 33 -0.29826 29 32 -0.11391 29 33 0.10182 17 Singlet-A 9.4484 131.22 0.0033 0.000 25 32 0.58549 25 33 0.16142 26 32 0.11701 27 33 0.14959 28 33 0.23601 18 Singlet-A 9.5006 130.50 0.0125 0.000 24 31 -0.31108 25 32 -0.15300 25 33 0.46008 26 33 -0.27471 27 33 -0.12487 28 33 0.10782 19 Singlet-A 9.5430 129.92 0.0443 0.000 24 31 0.53043 25 32 -0.12110 25 33 0.32310 28 32 0.16470 30 34 0.14175 20 Singlet-A 9.7222 127.53 0.0229 0.000 23 31 0.10563 24 31 -0.12844 30 34 0.63808 30 36 -0.15698 PT1124.800S Fri Sep 30 03:19:10 2022 -19.12969 -19.12447 -19.12413 -19.12253 -19.12165 -19.11353 -1.02647 -1.01690 -1.01307 -1.00595 -1.00339 -0.99240 -0.54502 -0.53533 -0.53014 -0.52975 -0.52624 -0.51879 -0.43445 -0.41673 -0.40437 -0.40042 -0.38879 -0.37445 -0.33192 -0.32413 -0.32307 -0.32241 -0.32078 -0.31408 0.00956 0.04582 0.05146 0.07563 0.08272 0.09848 0.11406 0.12108 0.12316 0.14422 0.14909 0.15121 0.16314 0.16651 0.17019 0.18614 0.19410 0.19849 0.20737 0.21936 0.23094 0.23436 0.24661 0.26079 0.26406 0.26835 0.27478 0.28204 0.28596 0.29386 0.31633 0.34625 0.37208 0.40954 0.43490 0.47095 0.50196 0.50794 0.51087 0.53166 0.53853 0.54941 0.57980 0.60314 0.60478 0.62834 0.62924 0.65297 0.92479 0.94963 0.95236 0.95873 0.97807 0.98991 0.99540 1.00330 1.00984 1.03647 1.05598 1.06122 1.07829 1.08721 1.09081 1.09585 1.10349 1.11496 1.19845 1.20792 1.24676 1.26644 1.28383 1.29589 1.30210 1.30978 1.33889 1.36960 1.37127 1.38855 1.40569 1.41821 1.42703 1.44092 1.46461 1.54105 1.57347 1.59613 1.60548 1.60666 1.62955 1.65253 1.68048 1.71929 1.75218 1.75743 1.79811 1.83606 2.01345 2.02497 2.03315 2.03896 2.05435 2.21459 2.27991 2.29560 2.29995 2.34106 2.35818 2.42112 2.53848 2.56865 2.58054 2.59178 2.59829 2.68958 2.70320 2.72348 2.73555 2.74170 2.77501 2.80192 3.06714 3.07474 3.08250 3.09311 3.10658 3.12405 3.12740 3.13012 3.14318 3.15640 3.17627 3.20249 3.28972 3.30119 3.31301 3.33138 3.34075 3.35986 3.67576 3.69095 3.70598 3.70753 3.72659 3.74035 3.89126 3.89646 3.90396 3.91345 3.92739 3.93673 4.98228 4.99611 5.00055 5.00868 5.02468 5.03560 5.34589 5.36933 5.40017 5.41852 5.43010 5.48501 5.63924 5.65217 5.65878 5.66628 5.68280 5.73269 49.86245 49.87979 49.89238 49.90542 49.91429 49.95146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.731531 0.321116 0.411265 0.384505 0.310317 0.422558 -0.757469 0.345538 -0.736007 0.313473 0.414805 0.415028 -0.725221 0.411932 -0.785872 0.404904 -0.737438 0.318096 -0.00000 -0.8133 3.9126 -0.5859 4.0389 -39.4124 -35.8579 -41.9373 -0.0612 -3.8502 17.9002 -0.3432 3.2113 -2.8681 -0.0612 -3.8502 17.9002 -26.5913 23.4009 -3.8852 10.4287 43.0573 1.0793 0.1841 -0.9591 -1.6439 -0.9215 -789.9065 -460.6695 -198.7175 7.0665 -26.6445 0.1198 78.9326 -10.5732 59.8117 -209.6960 -176.7373 -99.3972 37.6185 -9.9701 -3.7969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8774707 RMSD=1.566e-09 PG=C01[X(H12O6)] 0 -2.0608601091 -1.0544150222 1.1355678994 0 -3.0035401097 -0.9255438428 1.2967626748 0 -1.6751469364 -0.1516832358 1.1102586029 0 -0.4086721569 0.9105141876 -0.8653802142 0 -0.9139925835 -2.682355984 -1.3517472511 0 2.123503245 0.6269177837 0.8656018141 0 -0.7682409818 1.3819031362 0.8931248566 0 -1.1382248942 2.2276880958 1.1735723124 0 2.4515545682 0.0408363917 -0.7830301105 0 2.6233369522 -0.9087914308 -0.7827750226 0 0.1369500754 1.3288211644 1.2814544899 0 1.5519762768 0.1418650712 -1.1757503259 0 -1.509218459 -1.9261265089 -1.4236762719 0 -1.7400492845 -1.6930197334 -0.495605986 0 -0.1060197995 0.4925259999 -1.696056541 0 -0.5628272341 -0.3748328713 -1.7005014213 0 1.8016717889 0.9577173951 1.7359844259 0 2.3151423224 1.7561194951 1.9102584683 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.0609,-1.0544,1.1356;-3.0035,-.9255,1.2968;-1.6751,-.1517,1.1103;-.4087,.9105,-.8654;-.914,-2.6824,-1.3517;2.1235,.6269,.8656;-.7682,1.3819,.8931;-1.1382,2.2277,1.1736;2.4516,.0408,-.783;2.6233,-.9088,-.7828;.1369,1.3288,1.2815;1.552,.1419,-1.1758;-1.5092,-1.9261,-1.4237;-1.74,-1.693,-.4956;-.106,.4925,-1.6961;-.5628,-.3748,-1.7005;1.8017,.9577,1.736;2.3151,1.7561,1.9103; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF5 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 288.0827325331 18 18 18 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) -0.0136597124 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965006 0.000000 0.982008 1.548636 0.000000 3.254914 3.844387 2.575921 0.000000 3.186257 3.803578 3.611805 3.660685 0.000000 4.517594 5.374254 3.885334 3.080363 5.009422 0.000000 2.768626 3.237869 1.794857 1.855758 4.645309 2.988803 0.000000 3.409531 3.665713 2.440021 2.534664 5.525944 3.646393 0.964827 0.000000 5.024190 5.917557 4.544367 2.990655 4.366477 1.780196 3.869760 4.636500 0.000000 5.063887 5.998875 4.757494 3.536916 3.997744 2.307679 4.422524 5.273912 0.965040 0.000000 3.245222 3.865886 2.346252 2.254237 4.912003 2.147556 0.986402 1.563864 3.358332 3.930658 0.000000 4.452624 5.292014 3.965644 2.128683 3.753425 2.174635 3.346841 4.136080 0.986751 1.551168 3.073926 0.000000 2.759333 3.261127 3.097904 3.093449 0.965065 4.995548 4.106053 4.912994 4.468455 4.303921 4.541177 3.702563 0.000000 1.780860 2.323363 2.226821 2.947488 1.547299 4.707657 3.511144 4.303522 4.545153 4.442592 3.976505 3.829730 0.984346 0.000000 3.772602 4.400399 3.279111 0.977924 3.294123 3.398666 2.816627 3.508704 2.752967 3.201119 3.102257 1.772747 2.809455 2.981232 0.000000 3.278601 3.904351 3.031076 1.540555 2.360002 3.847696 3.139301 3.919757 3.178212 3.358419 3.504880 2.239360 1.838151 2.138981 0.980308 0.000000 4.396400 5.179735 3.702779 3.413934 5.491726 0.985175 2.737663 3.251481 2.758342 3.240855 1.765110 3.034166 5.409437 4.954815 3.954061 4.379039 0.000000 5.258198 5.987995 4.494677 3.979747 6.384987 1.550203 3.268310 3.562419 3.196030 3.801206 2.307054 3.565346 6.268955 5.842031 4.523738 5.085396 0.965127 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.9578,1.4571,-.7169;2.6525,2.0336,-.3761;1.1978,1.5762,-.1066;.0609,-.2655,1.2903;2.3515,-1.6681,-1.1969;-2.3275,.0296,-.6324;-.2659,1.5256,.9311;-.4308,2.2018,1.5993;-1.9432,-1.6941,-.4086;-1.6243,-2.0851,-1.2313;-1.0909,1.4532,.3953;-1.1453,-1.6117,.166;2.5001,-1.2238,-.3532;2.3699,-.2665,-.5416;.1988,-1.2331,1.2582;1.0082,-1.3354,.7147;-2.4157,1.0095,-.6835;-3.2777,1.2078,-.2975; 1.8246709 1.1824421 0.8896870 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= 342 RedAO= T EigKep= 2.65D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882149061087 -458.893845964990 -0.011696903902 -458.893900569604 -0.000054604614 -458.893911298787 -0.000010729183 -458.893917361921 -0.000006063134 -458.893917403386 -0.000000041464 -458.893917410301 -0.000000006915 -458.893917410547 -0.000000000246 -458.893917411 8 4.572495302877e+02 -1.661504502975e+03 4.572840236835e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT386.300S Fri Sep 30 03:19:58 2022 -19.12941 -19.12431 -19.12390 -19.12228 -19.12143 -19.11342 -1.02552 -1.01583 -1.01203 -1.00492 -1.00225 -0.99128 -0.54399 -0.53423 -0.52897 -0.52859 -0.52507 -0.51771 -0.43452 -0.41689 -0.40452 -0.40065 -0.38909 -0.37476 -0.33225 -0.32433 -0.32335 -0.32266 -0.32101 -0.31434 0.00836 0.04448 0.04942 0.07412 0.08092 0.09628 0.11313 0.12042 0.12194 0.14263 0.14799 0.15005 0.16192 0.16474 0.16884 0.18480 0.19215 0.19707 0.20548 0.21587 0.22802 0.23162 0.24084 0.25846 0.26086 0.26573 0.27272 0.27890 0.28222 0.29180 0.30713 0.33613 0.36064 0.38437 0.41549 0.44969 0.46748 0.48014 0.48986 0.49579 0.50820 0.51374 0.52962 0.54283 0.55089 0.56064 0.56322 0.58421 0.60416 0.61479 0.65061 0.67438 0.68560 0.70332 0.71211 0.72376 0.73271 0.74681 0.76436 0.78120 0.79685 0.80435 0.81361 0.82847 0.83443 0.84258 0.85693 0.87218 0.88866 0.90055 0.91012 0.91563 0.93211 0.93691 0.95322 0.95838 0.97881 0.99566 1.00506 1.02436 1.02531 1.03132 1.04388 1.05684 1.06622 1.07435 1.07901 1.09226 1.10219 1.11193 1.12635 1.13694 1.14818 1.16860 1.17420 1.19654 1.20110 1.23640 1.24195 1.26068 1.27581 1.30309 1.31817 1.32194 1.33946 1.35999 1.37074 1.38639 1.39983 1.42492 1.48197 1.49730 1.50787 1.51591 1.55096 1.56405 1.57398 1.58156 1.59766 1.60449 1.63488 1.64538 1.65871 1.72564 1.77690 1.78150 1.82458 1.87549 1.92028 1.95223 2.04994 2.09201 2.15908 2.18637 2.21642 2.22281 2.32132 2.34188 2.69550 2.70773 2.72103 2.72694 2.74374 2.74579 2.76884 2.80093 2.81639 2.84204 2.87158 2.95652 3.06271 3.08259 3.11808 3.13877 3.14601 3.18789 3.20258 3.22733 3.24499 3.25591 3.29229 3.30733 3.31310 3.32042 3.34777 3.37294 3.39857 3.41602 3.43454 3.44504 3.45518 3.46198 3.46949 3.49112 3.51300 3.52473 3.53278 3.56327 3.58741 3.61472 3.76572 3.76729 3.78929 3.84071 3.88713 3.95294 4.00025 4.01935 4.02751 4.04548 4.05380 4.11170 4.12642 4.15321 4.17106 4.20341 4.21029 4.22861 4.29669 4.30109 4.33966 4.34380 4.37002 4.41568 4.62088 4.63264 4.64758 4.65606 4.66170 4.76172 4.82758 4.84263 4.85045 4.85849 4.88707 4.89111 5.01437 5.02017 5.02659 5.04672 5.06029 5.12360 5.14792 5.15356 5.16139 5.19179 5.21140 5.24811 5.26684 5.27353 5.28331 5.29732 5.31963 5.32874 5.35628 5.36205 5.36415 5.37254 5.38951 5.40456 5.40795 5.43476 5.43923 5.45686 5.47400 5.54207 5.57382 5.58384 5.58635 5.59212 5.60052 5.60290 5.62050 5.66396 5.68933 5.71189 5.71565 5.75288 5.77969 5.78337 5.81271 5.85101 5.87983 5.93222 6.91908 6.93122 6.95251 6.98424 6.98982 6.99631 7.00371 7.01671 7.05616 7.06503 7.07409 7.14336 14.35888 14.36450 14.37245 14.37379 14.37748 14.38628 14.39200 14.39335 14.39578 14.40163 14.41632 14.43992 14.44697 14.45541 14.46119 14.47140 14.47484 14.50092 14.66369 14.66978 14.67286 14.67796 14.68153 14.69286 15.05743 15.06078 15.06591 15.06670 15.07109 15.08676 49.99550 50.00229 50.01204 50.01935 50.03333 50.06840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.789303 0.299486 0.477884 0.422857 0.285137 0.498767 -0.745626 0.297430 -0.790275 0.286194 0.465342 0.495295 -0.778412 0.494384 -0.861202 0.440689 -0.791634 0.292987 -0.00000 -0.8072 3.7765 -0.5558 3.9016 -38.9382 -35.4950 -41.4540 -0.1351 -3.6979 17.2012 -0.3092 3.1341 -2.8249 -0.1351 -3.6979 17.2012 -25.8888 22.3773 -3.7413 10.0973 41.4193 1.1759 0.1449 -0.9360 -1.3695 -0.9660 -783.8476 -460.2017 -196.2233 6.7645 -25.3457 -0.6797 76.4822 -10.4610 57.6644 -205.9527 -176.1409 -97.5622 35.5988 -9.4214 -3.6039 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8939174 RMSD=8.481e-09 Dipole=-0.2856638,0.4776595,1.4305712 Quadrupole=2.0050659,7.9568115,-9.9618774,-4.2156903,-3.4684069,7.9358943 PG=C01 [X(H12O6)] 0 -2.0608601091 -1.0544150222 1.1355678994 0 -3.0035401097 -0.9255438428 1.2967626748 0 -1.6751469364 -0.1516832358 1.1102586029 0 -0.4086721569 0.9105141876 -0.8653802142 0 -0.9139925835 -2.682355984 -1.3517472511 0 2.123503245 0.6269177837 0.8656018141 0 -0.7682409818 1.3819031362 0.8931248566 0 -1.1382248942 2.2276880958 1.1735723124 0 2.4515545682 0.0408363917 -0.7830301105 0 2.6233369522 -0.9087914308 -0.7827750226 0 0.1369500754 1.3288211644 1.2814544899 0 1.5519762768 0.1418650712 -1.1757503259 0 -1.509218459 -1.9261265089 -1.4236762719 0 -1.7400492845 -1.6930197334 -0.495605986 0 -0.1060197995 0.4925259999 -1.696056541 0 -0.5628272341 -0.3748328713 -1.7005014213 0 1.8016717889 0.9577173951 1.7359844259 0 2.3151423224 1.7561194951 1.9102584683