Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 9Agua-solo CONF198 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2507,-2.0378,-1.6465;.4242,-1.8058,-.7211;-.6996,-1.8315,-1.774;-2.3996,-.4781,-1.5265;-2.3055,-.1539,1.0324;1.5828,2.1488,.716;-2.2569,.9179,-.4464;-2.7576,1.7314,-.5621;.4229,1.2769,-.3385;.7661,1.0433,-1.2306;-1.3045,1.1707,-.4581;.4944,.4307,.1616;-2.1564,-.8262,1.7242;-2.5142,-1.6343,1.3435;-2.387,-1.3113,-2.0398;-2.3728,-1.027,-2.9576;2.1991,2.4835,1.399;3.0613,2.462,.9736;1.2784,.2451,-2.731;2.2346,.1823,-2.6466;.9456,-.6282,-2.4202;.5317,-1.071,1.0937;1.1096,-.7059,1.8003;-.3866,-1.0201,1.4306;2.1295,.1925,2.9278;1.5351,.3847,3.6594;2.1888,1.0386,2.4325; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211535/Gau-24637.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211535/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-solo CONF198 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 3 4 4 5 5 6 6 7 7 9 9 9 10 12 13 13 15 17 17 19 19 22 22 23 25 25 2 3 21 15 7 15 7 13 9 17 8 11 10 11 12 19 22 14 24 16 18 27 20 21 23 24 25 26 27 0.9696 0.9808 1.7517 1.7856 1.7709 0.9787 1.827 0.9761 1.7937 0.9789 0.9622 0.9855 0.9839 1.7348 0.9856 1.775 1.7678 0.9624 1.8044 0.9609 0.9617 1.7766 0.962 0.9849 0.9831 0.9795 1.7659 0.9621 0.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 4 4 4 5 5 8 6 6 6 10 10 11 5 5 14 3 3 4 6 6 18 10 10 20 12 12 23 23 23 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 21 21 5 8 11 8 11 11 10 11 12 11 12 12 14 24 24 4 16 16 18 27 27 20 21 21 23 24 24 26 27 27 104.3062 99.0937 99.077 91.665 123.4485 105.8281 125.4149 100.7068 106.542 115.0167 135.5758 94.1357 105.6776 103.3558 93.1283 103.955 96.2349 102.1217 100.4964 102.3826 104.4418 104.3632 97.13 104.1436 104.0124 91.9776 104.4939 94.3571 96.7459 106.5405 103.3118 98.6949 104.397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 7 7 9 9 7 9 1 22 13 17 1 7 7 9 9 7 9 1 22 13 17 3 4 5 6 10 11 12 21 23 24 27 3 4 5 6 10 11 12 21 23 24 27 15 15 13 17 19 9 22 19 25 22 25 15 15 13 17 19 9 22 19 25 22 25 6 2 1 23 2 1 3 7 6 3 1 6 2 1 23 2 1 3 7 6 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.488 167.1052 169.6581 166.9226 170.8962 179.9569 171.9503 170.8806 170.3672 174.0043 176.6503 176.9029 177.1912 181.4848 178.6048 188.4954 183.3233 175.3478 179.218 174.2766 181.0833 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 21 21 2 2 3 3 4 4 4 5 5 5 8 8 8 4 4 8 8 11 11 5 5 8 8 11 11 10 10 11 11 12 12 6 6 11 11 12 12 6 6 10 10 11 11 5 5 14 14 6 6 18 18 12 12 24 24 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 22 22 22 22 15 15 15 15 19 19 19 19 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 4 16 4 16 10 20 10 20 6 10 12 6 10 12 6 10 12 14 24 14 24 14 24 3 16 3 16 3 16 18 27 18 27 18 27 20 21 20 21 20 21 23 24 23 24 23 24 12 23 12 23 23 26 23 26 26 27 26 27 39.2447 146.1761 -61.7184 45.2131 -30.4152 73.047 75.0491 178.5113 -163.2918 34.9554 -68.5883 -70.7029 127.5443 24.0006 61.2556 -100.4971 155.9592 -18.1467 83.949 116.752 -141.1523 -124.0017 -21.9059 -74.516 -179.7152 149.9557 44.7564 26.422 -78.7772 -7.0001 -111.9098 -166.7507 88.3397 98.2658 -6.6439 19.8405 124.1263 -172.6727 -68.3869 -78.1364 26.1494 4.7977 111.9503 122.2475 -130.5999 -131.1549 -24.0023 15.3116 110.5779 120.1338 -144.5999 4.0828 -101.2047 -102.1545 152.558 103.3827 -2.9345 6.7913 -99.5259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 594.6314048535 27 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= 306 RedAO= T EigKep= 1.39D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 24 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00141 0.00247 0.00278 0.00298 0.00371 0.00436 0.00503 0.00570 0.00672 0.00733 0.00855 0.00960 0.01298 0.01544 0.01733 0.01786 0.02010 0.02726 0.03251 0.03590 0.03690 0.03933 0.04073 0.04260 0.04476 0.04631 0.04932 0.05004 0.05158 0.05311 0.05542 0.05597 0.05796 0.05900 0.06106 0.06307 0.06346 0.06416 0.06549 0.06688 0.06783 0.06881 0.07077 0.07444 0.07551 0.07717 0.08006 0.08617 0.08998 0.09168 0.09724 0.10030 0.10539 0.12267 0.13065 0.43434 0.46151 0.47208 0.48095 0.48470 0.49618 0.49784 0.50252 0.50666 0.51179 0.52364 0.53673 0.55011 0.55036 0.55069 0.55223 0.55235 0.56028 0.81591 -4.35245670e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 1.84559 1.85529 3.36684 3.43852 3.39245 1.85449 3.42683 1.85294 3.39652 1.85832 1.82325 1.86288 1.85586 3.35903 1.86092 3.44698 3.41632 1.82397 3.43933 1.82401 1.82372 3.39499 1.82362 1.86383 1.85651 1.85398 3.40203 1.82378 1.85925 1.81831 1.77256 1.73698 1.55126 2.16063 1.87063 2.17185 1.79601 1.86568 1.98239 2.38272 1.65019 1.85137 1.81168 1.61714 1.83379 1.68631 1.90641 1.76559 1.88671 1.83206 1.83809 1.73365 1.92979 1.92837 1.57401 1.83673 1.67012 1.69598 1.87185 1.92756 1.73360 1.83800 3.05286 2.99650 2.98974 2.94689 2.90120 2.92706 3.16342 2.96713 2.96374 2.97222 3.00304 3.12365 3.08438 3.01075 3.22554 3.09827 3.31351 3.19890 3.09551 3.21048 3.01032 3.15233 0.73308 2.64052 -1.07447 0.83296 -0.47843 1.43560 1.36735 -3.00180 -2.77597 0.66760 -1.14016 -1.20813 2.23544 0.42769 1.10595 -1.73367 2.74177 -0.50966 1.41088 1.81338 -2.54926 -2.38027 -0.45973 -1.35159 2.98029 2.63352 0.68222 0.43686 -1.51444 0.09242 -1.88137 -2.69423 1.61517 1.93969 -0.03409 0.24257 2.06737 -3.11355 -1.28875 -1.47244 0.35236 0.06160 1.94763 2.08707 -2.31008 -2.32704 -0.44101 0.37800 2.06215 2.24459 -2.35445 -0.10032 -2.07769 -2.00640 2.29942 1.96832 0.05892 0.26956 -1.63983 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00026 0.00006 0.00010 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00003 0.00021 0.00028 0.00001 -0.00013 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00005 -0.00041 0.00041 0.00008 -0.00016 -0.00028 -0.00005 -0.00000 -0.00010 -0.00002 0.00009 0.00013 -0.00005 -0.00009 -0.00005 -0.00003 0.00042 0.00006 -0.00009 0.00005 0.00002 -0.00007 0.00010 -0.00018 -0.00004 0.00002 0.00016 -0.00017 0.00008 0.00003 -0.00002 0.00001 0.00011 -0.00004 -0.00002 0.00006 -0.00003 -0.00013 0.00022 0.00005 -0.00014 -0.00005 0.00012 0.00008 -0.00018 0.00019 0.00007 -0.00006 -0.00000 -0.00012 0.00001 0.00030 0.00013 0.00005 -0.00024 -0.00017 -0.00020 -0.00013 0.00015 -0.00005 0.00006 -0.00015 -0.00024 -0.00032 -0.00024 0.00015 0.00007 0.00015 -0.00022 -0.00030 -0.00022 -0.00064 -0.00019 -0.00036 0.00009 -0.00053 -0.00009 0.00036 0.00040 0.00036 0.00040 0.00040 0.00043 0.00053 0.00041 0.00051 0.00039 0.00052 0.00040 -0.00011 -0.00011 -0.00007 -0.00007 -0.00017 -0.00017 -0.00015 -0.00007 -0.00028 -0.00020 -0.00013 -0.00005 -0.00015 -0.00001 -0.00015 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0.00012 0.00014 0.00001 0.00002 0.00010 0.00011 -0.00008 -0.00013 -0.00016 -0.00021 -0.00007 -0.00012 0.00010 0.00003 0.00023 0.00016 0.00018 0.00012 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00008 0.00008 0.00011 0.00011 0.00016 0.00015 0.00015 0.00014 -0.00007 -0.00007 -0.00010 -0.00010 0.00000 -0.00001 0.00015 0.00015 0.00008 -0.00002 -0.00011 0.00002 -0.00015 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00004 0.00027 0.00039 0.00000 -0.00028 -0.00001 -0.00000 -0.00006 -0.00000 -0.00002 -0.00001 0.00001 -0.00007 -0.00000 0.00001 0.00000 0.00012 -0.00047 0.00059 0.00012 -0.00022 -0.00035 -0.00013 -0.00002 -0.00011 -0.00001 0.00006 0.00016 -0.00002 -0.00014 -0.00004 -0.00001 0.00055 0.00010 -0.00010 0.00004 0.00002 -0.00004 0.00013 -0.00022 -0.00009 -0.00001 0.00016 -0.00014 0.00008 0.00004 0.00003 0.00000 0.00016 -0.00008 0.00002 0.00011 -0.00008 -0.00009 0.00024 0.00017 -0.00015 -0.00005 0.00006 0.00012 -0.00011 0.00017 0.00006 0.00014 -0.00008 -0.00007 0.00004 0.00014 0.00010 0.00007 -0.00029 -0.00021 -0.00033 -0.00024 -0.00006 -0.00029 -0.00011 -0.00035 -0.00029 -0.00042 -0.00036 0.00028 0.00015 0.00021 -0.00023 -0.00037 -0.00030 -0.00091 -0.00031 -0.00043 0.00016 -0.00077 -0.00017 0.00048 0.00053 0.00037 0.00042 0.00049 0.00054 0.00045 0.00028 0.00035 0.00018 0.00045 0.00028 -0.00001 -0.00008 0.00016 0.00009 0.00001 -0.00005 -0.00017 -0.00010 -0.00030 -0.00023 -0.00014 -0.00007 -0.00007 0.00007 -0.00004 0.00010 -0.00038 -0.00044 -0.00044 -0.00050 0.00025 0.00023 0.00037 0.00035 1.84560 1.85528 3.36699 3.43866 3.39254 1.85447 3.42672 1.85296 3.39637 1.85833 1.82325 1.86287 1.85585 3.35900 1.86089 3.44725 3.41671 1.82397 3.43905 1.82400 1.82372 3.39493 1.82361 1.86381 1.85651 1.85399 3.40196 1.82378 1.85926 1.81831 1.77268 1.73651 1.55185 2.16075 1.87041 2.17150 1.79588 1.86566 1.98228 2.38271 1.65025 1.85153 1.81165 1.61700 1.83375 1.68630 1.90696 1.76570 1.88661 1.83210 1.83811 1.73360 1.92991 1.92816 1.57392 1.83671 1.67028 1.69584 1.87193 1.92759 1.73364 1.83800 3.05302 2.99643 2.98976 2.94700 2.90112 2.92696 3.16366 2.96730 2.96359 2.97217 3.00310 3.12376 3.08427 3.01092 3.22560 3.09841 3.31343 3.19882 3.09556 3.21062 3.01042 3.15240 0.73279 2.64031 -1.07480 0.83272 -0.47849 1.43531 1.36724 -3.00215 -2.77626 0.66717 -1.14052 -1.20785 2.23559 0.42790 1.10572 -1.73403 2.74146 -0.51057 1.41057 1.81295 -2.54909 -2.38104 -0.45990 -1.35111 2.98083 2.63389 0.68264 0.43735 -1.51390 0.09286 -1.88109 -2.69388 1.61535 1.94014 -0.03381 0.24255 2.06729 -3.11339 -1.28865 -1.47243 0.35231 0.06143 1.94754 2.08676 -2.31031 -2.32718 -0.44108 0.37793 2.06222 2.24455 -2.35435 -0.10070 -2.07813 -2.00684 2.29892 1.96857 0.05915 0.26994 -1.63948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001480 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.176158e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 3 4 4 5 5 6 6 7 7 9 9 9 10 12 13 13 15 17 17 19 19 22 22 23 25 25 2 3 21 15 7 15 7 13 9 17 8 11 10 11 12 19 22 14 24 16 18 27 20 21 23 24 25 26 27 0.9766 0.9818 1.7817 1.8196 1.7952 0.9814 1.8134 0.9805 1.7974 0.9834 0.9648 0.9858 0.9821 1.7775 0.9848 1.8241 1.8078 0.9652 1.82 0.9652 0.9651 1.7966 0.965 0.9863 0.9824 0.9811 1.8003 0.9651 0.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 4 4 4 5 5 8 6 6 6 10 10 11 5 5 14 3 3 4 6 6 18 10 10 20 12 12 23 23 23 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 21 21 5 8 11 8 11 11 10 11 12 11 12 12 14 24 24 4 16 16 18 27 27 20 21 21 23 24 24 26 27 27 104.1813 101.56 99.5219 88.8808 123.795 107.1789 124.4381 102.9035 106.8956 113.5826 136.52 94.5488 106.0756 103.8014 92.6551 105.0686 96.6186 109.2292 101.1611 108.1003 104.9694 105.3147 99.3306 110.5688 110.4876 90.1843 105.2367 95.6907 97.1725 107.2492 110.4408 99.3281 105.3094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 7 7 9 9 7 9 1 22 13 17 1 7 7 9 9 7 9 1 22 13 3 4 5 6 10 11 12 21 23 24 27 3 4 5 6 10 11 12 21 23 24 15 15 13 17 19 9 22 19 25 22 25 15 15 13 17 19 9 22 19 25 22 6 2 1 23 2 1 3 7 6 3 1 6 2 1 23 2 1 3 7 6 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.9159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.687 171.2996 168.8443 166.2262 167.708 181.2507 170.0041 169.8097 170.2957 172.0614 178.9717 176.7222 172.5032 184.8099 177.5177 189.8503 183.2832 177.3599 183.9471 172.4788 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 21 21 2 2 3 3 4 4 4 5 5 5 8 8 8 4 4 8 8 11 11 5 5 8 8 11 11 10 10 11 11 12 12 6 6 11 11 12 12 6 6 10 10 11 11 5 5 14 14 6 6 18 18 12 12 24 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 22 22 22 15 15 15 15 19 19 19 19 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 4 16 4 16 10 20 10 20 6 10 12 6 10 12 6 10 12 14 24 14 24 14 24 3 16 3 16 3 16 18 27 18 27 18 27 20 21 20 21 20 21 23 24 23 24 23 24 12 23 12 23 23 26 23 26 26 27 26 42.0026 151.2905 -61.5629 47.7251 -27.4123 82.2538 78.3435 -171.9904 -159.0516 38.2505 -65.3261 -69.2208 128.0813 24.5047 63.3663 -99.3317 157.0917 -29.2013 80.8377 103.8992 -146.0618 -136.3794 -26.3404 -77.4406 170.7582 150.8893 39.0881 25.03 -86.7713 5.2951 -107.7944 -154.368 92.5425 111.1361 -1.9535 13.898 118.4514 -178.3931 -73.8397 -84.3648 20.1886 3.5295 111.5912 119.5802 -132.358 -133.3296 -25.2678 21.658 118.1525 128.6053 -134.9002 -5.7479 -119.0428 -114.9582 131.7468 112.7764 3.3761 15.4449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252239546 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2507,-2.0378,-1.6465;.4242,-1.8058,-.7211;-.6997,-1.8315,-1.774;-2.3996,-.4781,-1.5265;-2.3055,-.1539,1.0324;1.5828,2.1488,.716;-2.2569,.9179,-.4464;-2.7576,1.7314,-.5621;.4229,1.2769,-.3385;.7661,1.0433,-1.2306;-1.3045,1.1707,-.4581;.4944,.4307,.1616;-2.1563,-.8262,1.7242;-2.5142,-1.6344,1.3435;-2.387,-1.3113,-2.0398;-2.3728,-1.027,-2.9576;2.1991,2.4835,1.399;3.0613,2.462,.9736;1.2784,.2451,-2.731;2.2346,.1823,-2.6466;.9456,-.6282,-2.4202;.5317,-1.071,1.0937;1.1096,-.7059,1.8003;-.3866,-1.0201,1.4306;2.1295,.1925,2.9278;1.5351,.3847,3.6594;2.1888,1.0386,2.4325; 0.000000 0.969650 0.000000 0.980777 1.540176 0.000000 3.077498 3.222571 2.186978 0.000000 4.154523 3.640755 3.642731 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4.085016 6.263235 3.178481 3.673626 4.470330 4.137800 3.495530 4.480546 4.691151 4.346055 0.960904 0.000000 5.789100 5.103321 6.090178 6.202991 5.232728 0.978912 5.070721 5.383355 2.762153 3.323016 4.176964 2.941283 5.479892 6.258943 6.874388 7.225358 0.000000 5.917145 5.295379 6.334697 6.686969 5.970675 1.533055 5.716970 6.062343 3.175989 3.484105 4.772519 3.372618 6.212826 6.928395 7.280194 7.560203 0.961721 0.000000 2.728392 2.995963 3.023426 3.937210 5.212207 3.949470 4.262727 4.816925 2.742327 1.775034 3.562839 3.002751 5.726626 5.875147 4.041644 3.873104 4.786950 4.670863 0.000000 3.140907 3.307297 3.664313 4.813219 5.853345 3.949570 5.055355 5.627421 3.131746 2.214301 4.276883 3.313106 6.277125 6.463160 4.894703 4.773639 4.654461 4.357311 0.962007 0.000000 1.751742 2.132074 2.138367 3.465819 4.766121 4.237163 4.067330 4.768086 2.869877 2.059470 3.485509 2.826832 5.180551 5.210381 3.423071 3.385225 5.083351 5.054031 0.984893 1.539394 0.000000 2.919361 1.960955 3.212263 3.976097 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3.115807 2.196930 3.260964 0.962060 0.000000 5.464336 4.598939 5.854542 6.247176 4.856031 2.132187 5.297834 5.823673 3.294511 3.929731 4.536080 2.897853 4.781111 5.517993 6.816230 7.357202 1.776579 2.217235 5.302878 5.151054 5.279491 2.998078 2.146509 3.445992 0.982114 1.536217 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 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0.4548629 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 1.56D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -1.02916271e-01 3.71074833e-01 1.64958544e+00 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001585691 -0.001739734 -0.001906970 0.000865829 0.001108066 0.004307894 -0.002215021 0.000076170 -0.000229321 -0.000429857 0.002561157 0.002336939 -0.000430863 0.002540733 -0.002801321 -0.002847504 -0.001207724 -0.003159230 -0.001125826 -0.001822312 0.001040589 -0.001870913 0.002035006 -0.000323872 0.000141046 0.001156611 0.000325701 -0.000208715 0.000563497 -0.000271457 0.002130958 0.000985391 -0.000137004 -0.000131235 -0.000880550 0.000278123 0.000864675 0.000241721 0.002802592 -0.001639182 -0.003217866 -0.000408186 -0.000029883 -0.003384765 0.001653677 -0.000637952 0.000607439 -0.004700857 -0.000382418 0.001128098 0.003285501 0.003817614 0.000815394 -0.001237679 -0.001240350 0.001920018 -0.001751014 0.003582756 0.000306474 -0.000721330 -0.000716670 -0.001735494 0.000552550 0.001444235 -0.001547657 -0.002158211 0.000196710 -0.000293628 0.000576539 -0.001427113 -0.000291149 0.000586408 0.001626001 -0.001951479 -0.000255167 -0.001603478 0.000097971 0.003376641 0.000681466 0.001928615 -0.001061535 0.004700857 0.001770818 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.324556857856 -688.324557051002 -0.000000193147 -688.324557050653 0.000000000350 -688.324557053673 -0.000000003020 -688.324557053711 -0.000000000038 -688.324557054 5 6.859539718535e+02 -2.808147267624e+03 8.434355897223e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT12975.100S Sat Oct 1 22:17:12 2022 Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.761545 0.367786 0.410298 0.416246 0.389213 0.419457 -0.764725 0.349962 -0.813327 0.424715 0.402554 0.399080 -0.676898 0.300060 -0.727866 0.310755 -0.725944 0.306879 -0.742681 0.313108 0.416194 -0.874557 0.449920 0.409806 -0.728974 0.305636 0.424847 -0.00000 -19.13199 -19.12456 -19.12393 -19.12374 -19.12319 -19.12187 -19.12116 -19.11659 -19.11298 -1.02952 -1.02029 -1.01555 -1.01282 -1.01207 -1.00525 -1.00306 -0.99653 -0.98949 -0.54781 -0.53959 -0.53523 -0.53133 -0.53004 -0.52755 -0.52685 -0.52250 -0.51865 -0.43508 -0.42659 -0.41684 -0.41135 -0.39974 -0.39634 -0.38843 -0.38651 -0.37131 -0.33107 -0.32706 -0.32527 -0.32347 -0.32250 -0.32173 -0.32072 -0.31872 -0.31207 0.00450 0.03376 0.04441 0.05686 0.06656 0.07546 0.09104 0.09936 0.10633 0.11758 0.12465 0.13325 0.13731 0.14211 0.14834 0.15052 0.15830 0.16226 0.16745 0.17119 0.18222 0.18851 0.19449 0.19794 0.20733 0.21279 0.21927 0.22201 0.23004 0.23670 0.24225 0.24613 0.25520 0.25973 0.26638 0.27149 0.27546 0.27887 0.28130 0.28729 0.28976 0.29111 0.29868 0.30636 0.31319 0.36381 0.36433 0.38126 0.40951 0.42509 0.44199 0.45894 0.48549 0.50439 0.50878 0.51964 0.52531 0.53209 0.54303 0.55143 0.55935 0.56837 0.58694 0.59464 0.59956 0.61926 0.63325 0.64092 0.64832 0.65650 0.65700 0.71885 0.91298 0.92351 0.94117 0.95937 0.96962 0.97567 0.98988 1.00694 1.00953 1.01302 1.02685 1.03731 1.04482 1.04754 1.05390 1.06517 1.06965 1.08193 1.08369 1.09066 1.09856 1.10258 1.11649 1.12098 1.14420 1.15497 1.18165 1.22701 1.23893 1.26162 1.26254 1.28140 1.29099 1.29663 1.30672 1.31713 1.32140 1.33639 1.33924 1.34448 1.36401 1.38006 1.39019 1.39440 1.41410 1.42256 1.43515 1.45538 1.47323 1.47505 1.48597 1.51040 1.54167 1.56041 1.56929 1.60671 1.61106 1.61521 1.63233 1.63527 1.65010 1.67226 1.68699 1.70105 1.73187 1.74468 1.76051 1.76655 1.78916 1.80701 1.83699 1.86028 2.01914 2.02916 2.03315 2.03425 2.04460 2.05041 2.22412 2.23056 2.26685 2.27480 2.28838 2.32102 2.33919 2.37179 2.38589 2.42567 2.46839 2.50654 2.55275 2.57651 2.58367 2.59107 2.59762 2.61981 2.68661 2.70348 2.71549 2.71852 2.73362 2.75173 2.76461 2.77320 2.79963 2.82381 2.84985 2.88058 3.06616 3.07710 3.08066 3.08674 3.09270 3.09410 3.10335 3.10672 3.12231 3.12759 3.13929 3.14041 3.14453 3.15128 3.17275 3.18243 3.19933 3.20863 3.29052 3.30105 3.30629 3.31520 3.32581 3.33174 3.33798 3.36421 3.38132 3.68082 3.69894 3.70532 3.71520 3.72188 3.73606 3.74029 3.76447 3.78129 3.89560 3.90124 3.90897 3.91243 3.92032 3.93116 3.94786 3.94966 3.98615 4.99542 5.00213 5.00956 5.01516 5.01952 5.02590 5.04019 5.07729 5.18494 5.34382 5.36342 5.38014 5.39282 5.41751 5.44818 5.46678 5.48295 5.51431 5.63586 5.64924 5.65633 5.66483 5.67368 5.68592 5.71416 5.73961 5.78170 49.87305 49.87785 49.88813 49.89332 49.90254 49.92678 49.93940 49.94090 49.98267 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.766549 0.375482 0.402379 0.405184 0.398969 0.417917 -0.748297 0.350107 -0.804234 0.416521 0.391107 0.409005 -0.703483 0.307355 -0.724298 0.314318 -0.732399 0.314567 -0.739615 0.316678 0.407890 -0.882538 0.454044 0.421674 -0.729189 0.311951 0.415455 0.00000 -9.97479708e-02 2.08391686e-01 1.78783349e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2535 0.5297 4.5442 4.5820 -57.8671 -55.5596 -68.3992 7.3244 -9.9160 0.7335 2.7415 5.0491 -7.7906 7.3244 -9.9160 0.7335 -11.5868 22.2334 52.4611 34.7559 3.5184 30.5705 -25.7588 -15.0848 -17.2135 4.9866 -1593.6198 -889.4868 -544.1434 -70.6577 -62.9983 115.4428 7.5556 -89.9073 -14.6849 -322.7481 -448.4181 -238.4766 36.1782 8.4284 36.5779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3245571 7.167E-9 8.183E-6 9.7098735,-8.3736196,-1.3362539,1.7918768,0.8288093,-4.8175843 C01 [X(H18O9)] -0.6466999 1.6337819 -0.4028164 0.000001170 0.000023175 0.000005978 -0.000000019 -0.000011029 -0.000017716 0.000023618 0.000002062 -0.000007379 0.000002421 -0.000006669 -0.000010509 0.000001847 -0.000000373 0.000001610 -0.000010135 -0.000001253 -0.000000730 -0.000005472 -0.000010209 -0.000001411 0.000000183 -0.000006453 0.000011744 0.000010329 -0.000003007 0.000003393 -0.000004582 0.000007691 0.000014305 -0.000013073 -0.000011847 0.000005520 -0.000004928 0.000017752 -0.000005622 0.000013336 -0.000019690 -0.000008364 0.000002221 -0.000003594 0.000000162 -0.000001425 0.000008738 -0.000003859 0.000004648 0.000001083 0.000005639 -0.000000663 -0.000000525 0.000004286 -0.000012727 0.000001647 0.000008589 0.000003425 0.000014047 -0.000018107 -0.000004430 0.000008996 0.000005521 -0.000006230 0.000001131 0.000004982 0.000003053 -0.000000902 0.000007442 0.000004506 -0.000003902 -0.000000247 -0.000002700 -0.000002574 0.000000238 -0.000005473 0.000001626 -0.000006179 -0.000000028 -0.000004989 -0.000006003 0.000001130 -0.000000931 0.000006717 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3413,-2.0075,-1.5738;.4619,-1.7556,-.6379;-.6113,-1.8439,-1.746;-2.397,-.5259,-1.5477;-2.3856,-.1387,.9491;1.5918,2.1376,.7268;-2.294,.9349,-.5094;-2.8321,1.7251,-.6399;.4161,1.3059,-.3486;.7799,1.0882,-1.2345;-1.3523,1.2264,-.5095;.4561,.4509,.1384;-2.2422,-.7332,1.7155;-2.7289,-1.5391,1.5026;-2.3506,-1.3849,-2.02;-2.4587,-1.1626,-2.953;2.1684,2.4568,1.4567;3.0217,2.6413,1.0453;1.3186,.2741,-2.7754;2.2819,.2347,-2.8176;1.0389,-.6003,-2.415;.4522,-1.0828,1.0954;1.0493,-.757,1.8042;-.4661,-1.0136,1.4339;2.24,.0711,2.8707;1.8619,.2202,3.7461;2.2528,.9552,2.4392; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 9Agua-solo CONF198 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3413,-2.0075,-1.5738;.4619,-1.7556,-.6379;-.6113,-1.8439,-1.746;-2.397,-.5259,-1.5477;-2.3856,-.1387,.9491;1.5918,2.1376,.7268;-2.294,.9349,-.5094;-2.8321,1.7251,-.6399;.4161,1.3059,-.3486;.7799,1.0882,-1.2345;-1.3523,1.2264,-.5095;.4561,.4509,.1384;-2.2422,-.7332,1.7155;-2.7289,-1.5391,1.5026;-2.3506,-1.3849,-2.02;-2.4587,-1.1626,-2.953;2.1684,2.4568,1.4567;3.0217,2.6413,1.0453;1.3186,.2741,-2.7754;2.2819,.2347,-2.8176;1.0389,-.6003,-2.415;.4522,-1.0828,1.0954;1.0493,-.757,1.8042;-.4661,-1.0136,1.4339;2.24,.0711,2.8707;1.8619,.2202,3.7461;2.2528,.9552,2.4392; Optimization 9Agua-solo CONF198 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 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/9H2O/9Agua-solo/water/CONF198/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 3 4 4 5 5 6 6 7 7 9 9 9 10 12 13 13 15 17 17 19 19 22 22 23 25 25 2 3 21 15 7 15 7 13 9 17 8 11 10 11 12 19 22 14 24 16 18 27 20 21 23 24 25 26 27 0.9766 0.9818 1.7817 1.8196 1.7952 0.9814 1.8134 0.9805 1.7974 0.9834 0.9648 0.9858 0.9821 1.7775 0.9848 1.8241 1.8078 0.9652 1.82 0.9652 0.9651 1.7966 0.965 0.9863 0.9824 0.9811 1.8003 0.9651 0.9839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 4 4 4 5 5 8 6 6 6 10 10 11 5 5 14 3 3 4 6 6 18 10 10 20 12 12 23 23 23 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 21 21 5 8 11 8 11 11 10 11 12 11 12 12 14 24 24 4 16 16 18 27 27 20 21 21 23 24 24 26 27 27 104.1813 101.56 99.5219 88.8808 123.795 107.1789 124.4381 102.9035 106.8956 113.5826 136.52 94.5488 106.0756 103.8014 92.6551 105.0686 96.6186 109.2292 101.1611 108.1003 104.9694 105.3147 99.3306 110.5688 110.4876 90.1843 105.2367 95.6907 97.1725 107.2492 110.4408 99.3281 105.3094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 7 7 9 9 7 9 1 22 13 17 1 7 7 9 9 7 9 1 22 13 17 3 4 5 6 10 11 12 21 23 24 27 3 4 5 6 10 11 12 21 23 24 27 15 15 13 17 19 9 22 19 25 22 25 15 15 13 17 19 9 22 19 25 22 25 6 2 1 23 2 1 3 7 6 3 1 6 2 1 23 2 1 3 7 6 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.9159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.687 171.2996 168.8443 166.2262 167.708 181.2507 170.0041 169.8097 170.2957 172.0614 178.9717 176.7222 172.5032 184.8099 177.5177 189.8503 183.2832 177.3599 183.9471 172.4788 180.615 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 21 21 2 2 3 3 4 4 4 5 5 5 8 8 8 4 4 8 8 11 11 5 5 8 8 11 11 10 10 11 11 12 12 6 6 11 11 12 12 6 6 10 10 11 11 5 5 14 14 6 6 18 18 12 12 24 24 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 22 22 22 22 15 15 15 15 19 19 19 19 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 4 16 4 16 10 20 10 20 6 10 12 6 10 12 6 10 12 14 24 14 24 14 24 3 16 3 16 3 16 18 27 18 27 18 27 20 21 20 21 20 21 23 24 23 24 23 24 12 23 12 23 23 26 23 26 26 27 26 27 42.0026 151.2905 -61.5629 47.7251 -27.4123 82.2538 78.3435 -171.9904 -159.0516 38.2505 -65.3261 -69.2208 128.0813 24.5047 63.3663 -99.3317 157.0917 -29.2013 80.8377 103.8992 -146.0618 -136.3794 -26.3404 -77.4406 170.7582 150.8893 39.0881 25.03 -86.7713 5.2951 -107.7944 -154.368 92.5425 111.1361 -1.9535 13.898 118.4514 -178.3931 -73.8397 -84.3648 20.1886 3.5295 111.5912 119.5802 -132.358 -133.3296 -25.2678 21.658 118.1525 128.6053 -134.9002 -5.7479 -119.0428 -114.9582 131.7468 112.7764 3.3761 15.4449 -93.9554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00066 0.00080 0.00126 0.00134 0.00172 0.00189 0.00219 0.00251 0.00312 0.00323 0.00405 0.00452 0.00475 0.00501 0.00536 0.00628 0.00669 0.00686 0.00866 0.00905 0.00906 0.00998 0.01037 0.01099 0.01144 0.01160 0.01195 0.01237 0.01308 0.01325 0.01399 0.01431 0.01489 0.01550 0.01595 0.01671 0.01727 0.01867 0.01882 0.01894 0.01965 0.01982 0.02068 0.02286 0.03297 0.03517 0.04241 0.04472 0.04816 0.05321 0.06173 0.06256 0.06365 0.06838 0.08322 0.26353 0.38779 0.41490 0.42941 0.43476 0.44809 0.44990 0.45287 0.45911 0.46018 0.46225 0.46778 0.48174 0.52643 0.52680 0.52688 0.52719 0.52728 0.52849 Angle between quadratic step and forces= 73.13 degrees. 1 2 3 0.00313531 0.00000572 0.00000000 0.00000451 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 1.84559 1.85529 3.36684 3.43852 3.39245 1.85449 3.42683 1.85294 3.39652 1.85832 1.82325 1.86288 1.85586 3.35903 1.86092 3.44698 3.41632 1.82397 3.43933 1.82401 1.82372 3.39499 1.82362 1.86383 1.85651 1.85398 3.40203 1.82378 1.85925 1.81831 1.77256 1.73698 1.55126 2.16063 1.87063 2.17185 1.79601 1.86568 1.98239 2.38272 1.65019 1.85137 1.81168 1.61714 1.83379 1.68631 1.90641 1.76559 1.88671 1.83206 1.83809 1.73365 1.92979 1.92837 1.57401 1.83673 1.67012 1.69598 1.87185 1.92756 1.73360 1.83800 3.05286 2.99650 2.98974 2.94689 2.90120 2.92706 3.16342 2.96713 2.96374 2.97222 3.00304 3.12365 3.08438 3.01075 3.22554 3.09827 3.31351 3.19890 3.09551 3.21048 3.01032 3.15233 0.73308 2.64052 -1.07447 0.83296 -0.47843 1.43560 1.36735 -3.00180 -2.77597 0.66760 -1.14016 -1.20813 2.23544 0.42769 1.10595 -1.73367 2.74177 -0.50966 1.41088 1.81338 -2.54926 -2.38027 -0.45973 -1.35159 2.98029 2.63352 0.68222 0.43686 -1.51444 0.09242 -1.88137 -2.69423 1.61517 1.93969 -0.03409 0.24257 2.06737 -3.11355 -1.28875 -1.47244 0.35236 0.06160 1.94763 2.08707 -2.31008 -2.32704 -0.44101 0.37800 2.06215 2.24459 -2.35445 -0.10032 -2.07769 -2.00640 2.29942 1.96832 0.05892 0.26956 -1.63983 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00080 0.00031 -0.00000 -0.00002 -0.00042 0.00005 -0.00033 0.00003 0.00001 -0.00004 -0.00004 0.00070 -0.00006 0.00074 0.00072 -0.00003 -0.00094 -0.00003 -0.00001 -0.00038 -0.00000 0.00006 0.00001 0.00003 -0.00039 -0.00001 0.00001 0.00015 0.00103 -0.00081 0.00573 -0.00026 -0.00103 -0.00280 -0.00119 -0.00026 -0.00151 0.00166 -0.00022 0.00030 0.00005 -0.00076 0.00011 -0.00007 0.00263 -0.00010 -0.00010 0.00001 0.00002 0.00015 -0.00029 -0.00070 -0.00079 -0.00009 -0.00015 -0.00037 -0.00007 -0.00063 0.00006 -0.00002 -0.00021 -0.00052 -0.00009 0.00007 0.00013 0.00041 0.00009 0.00024 0.00016 0.00044 -0.00009 -0.00013 -0.00006 -0.00008 -0.00023 0.00059 -0.00012 0.00010 0.00043 -0.00046 -0.00048 0.00015 -0.00188 -0.00199 -0.00273 -0.00284 0.00058 -0.00034 0.00078 -0.00015 -0.00180 -0.00289 -0.00277 0.00388 0.00279 0.00291 -0.00053 -0.00162 -0.00150 -0.00652 -0.00369 -0.00303 -0.00020 -0.00637 -0.00354 0.00286 0.00312 0.00149 0.00175 0.00313 0.00339 0.00025 0.00052 -0.00118 -0.00091 -0.00005 0.00022 -0.00001 -0.00040 0.00127 0.00087 0.00056 0.00016 -0.00074 -0.00089 -0.00238 -0.00253 -0.00229 -0.00244 0.00315 0.00271 0.00369 0.00325 -0.00002 0.00067 -0.00001 0.00067 0.00020 0.00038 0.00064 0.00082 -0.00000 -0.00005 -0.00080 0.00031 -0.00000 -0.00002 -0.00042 0.00005 -0.00033 0.00003 0.00001 -0.00005 -0.00004 0.00070 -0.00006 0.00074 0.00072 -0.00003 -0.00094 -0.00003 -0.00001 -0.00038 -0.00000 0.00006 0.00001 0.00003 -0.00039 -0.00001 0.00001 0.00015 0.00103 -0.00081 0.00573 -0.00026 -0.00103 -0.00281 -0.00119 -0.00026 -0.00151 0.00166 -0.00022 0.00030 0.00005 -0.00076 0.00010 -0.00007 0.00262 -0.00010 -0.00010 0.00001 0.00002 0.00015 -0.00029 -0.00070 -0.00079 -0.00009 -0.00015 -0.00038 -0.00007 -0.00063 0.00006 -0.00002 -0.00021 -0.00052 -0.00010 0.00007 0.00013 0.00041 0.00009 0.00024 0.00016 0.00044 -0.00009 -0.00013 -0.00006 -0.00008 -0.00023 0.00059 -0.00012 0.00011 0.00043 -0.00046 -0.00048 0.00015 -0.00188 -0.00199 -0.00273 -0.00284 0.00058 -0.00034 0.00077 -0.00015 -0.00180 -0.00289 -0.00277 0.00388 0.00278 0.00290 -0.00053 -0.00162 -0.00150 -0.00652 -0.00369 -0.00303 -0.00020 -0.00637 -0.00354 0.00286 0.00312 0.00148 0.00174 0.00312 0.00338 0.00025 0.00052 -0.00118 -0.00092 -0.00005 0.00022 -0.00001 -0.00040 0.00127 0.00087 0.00055 0.00016 -0.00074 -0.00089 -0.00237 -0.00253 -0.00229 -0.00244 0.00315 0.00271 0.00369 0.00325 -0.00002 0.00067 -0.00001 0.00067 0.00020 0.00038 0.00064 0.00082 1.84559 1.85524 3.36604 3.43883 3.39245 1.85447 3.42640 1.85299 3.39619 1.85835 1.82327 1.86283 1.85582 3.35973 1.86086 3.44772 3.41704 1.82394 3.43839 1.82398 1.82371 3.39461 1.82361 1.86389 1.85653 1.85401 3.40165 1.82377 1.85926 1.81845 1.77358 1.73617 1.55699 2.16037 1.86960 2.16905 1.79481 1.86542 1.98088 2.38439 1.64997 1.85167 1.81173 1.61638 1.83390 1.68624 1.90903 1.76549 1.88660 1.83207 1.83811 1.73379 1.92950 1.92767 1.57322 1.83664 1.66996 1.69560 1.87178 1.92693 1.73366 1.83798 3.05265 2.99598 2.98965 2.94696 2.90132 2.92747 3.16352 2.96737 2.96390 2.97266 3.00295 3.12352 3.08433 3.01067 3.22531 3.09886 3.31339 3.19900 3.09594 3.21003 3.00984 3.15248 0.73120 2.63853 -1.07721 0.83012 -0.47785 1.43526 1.36813 -3.00195 -2.77777 0.66470 -1.14293 -1.20425 2.23822 0.43059 1.10542 -1.73529 2.74026 -0.51618 1.40719 1.81035 -2.54946 -2.38664 -0.46326 -1.34873 2.98342 2.63500 0.68396 0.43998 -1.51106 0.09267 -1.88085 -2.69541 1.61426 1.93964 -0.03388 0.24256 2.06697 -3.11228 -1.28787 -1.47189 0.35252 0.06086 1.94674 2.08469 -2.31261 -2.32933 -0.44345 0.38116 2.06486 2.24827 -2.35121 -0.10034 -2.07702 -2.00641 2.30009 1.96852 0.05930 0.27021 -1.63901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.018505 0.003134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.466517e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 590.4472111560 27 27 27 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) -0.0245824862 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.976645 0.000000 0.981775 1.545165 0.000000 3.113553 3.242434 2.228281 0.000000 4.158487 3.638824 3.649587 2.526660 0.000000 4.902866 4.277391 5.178886 5.308378 4.588130 0.000000 4.090912 3.853643 3.476007 1.795210 1.813398 4.251405 0.000000 4.987436 4.792230 4.346606 2.465864 2.489611 4.648536 0.964824 0.000000 3.533392 3.075436 3.595740 3.564746 3.408915 1.797360 2.740164 3.288093 0.000000 3.144879 2.922980 3.285375 3.577165 4.036509 2.367986 3.161959 3.715550 0.982081 0.000000 3.802450 3.492816 3.391828 2.289094 2.249131 3.320623 0.985792 1.567009 1.777521 2.256288 0.000000 2.998028 2.339056 3.155380 3.455108 3.013377 2.116836 2.866600 3.611336 0.984758 1.547789 2.071595 0.000000 4.372325 3.727679 3.984425 3.273466 0.980533 4.890650 2.781348 3.455371 3.935110 4.599183 3.095551 3.342196 0.000000 4.371409 3.848311 3.889811 3.231216 1.544394 5.726084 3.218384 3.905872 4.627281 5.167687 3.686586 3.995660 0.965204 0.000000 2.798758 3.155592 1.819585 0.981353 3.220201 5.957822 2.768882 3.436363 4.205793 4.066047 3.177574 3.988301 3.793491 3.546189 0.000000 3.233602 3.773769 2.309513 1.544037 4.034863 6.390531 3.224567 3.718672 4.597917 4.302003 3.591936 4.544918 4.693249 4.479646 0.965223 0.000000 5.696637 5.004371 6.039871 6.226278 5.266286 0.983380 5.108336 5.471384 2.766607 3.323191 4.216061 2.948475 5.449465 6.320827 6.875138 7.345431 0.000000 5.971140 5.358905 6.411432 6.790994 6.080853 1.549103 5.795323 6.160041 3.242703 3.554620 4.852953 3.493179 6.288460 7.124156 7.380212 7.777541 0.965073 0.000000 2.757644 3.069601 3.044624 3.994130 5.269064 3.976517 4.315330 4.888083 2.787138 1.824062 3.629682 3.043857 5.819075 6.162009 4.097031 4.045143 4.836998 4.806388 0.000000 3.215597 3.467633 3.720053 4.907471 6.009374 4.081703 5.172691 5.754643 3.274798 2.343214 4.417909 3.481068 6.477082 6.849632 4.971790 4.944008 4.818721 4.610940 0.965017 0.000000 1.781657 2.196709 2.171843 3.544472 4.822557 4.203909 4.134778 4.852080 2.879453 2.076428 3.561655 2.822100 5.276713 5.515826 3.501438 3.583089 5.060776 5.139325 0.986295 1.550584 0.000000 2.826928 1.859274 3.127911 3.926086 2.994296 3.435990 3.766773 4.656423 2.791500 3.201398 3.341283 1.807838 2.786782 3.239286 4.201476 4.986894 3.950371 4.524835 4.192243 4.516094 3.591609 0.000000 3.670881 2.702945 4.067305 4.813098 3.593357 3.135856 4.403789 5.215327 3.048066 3.565177 3.879994 2.141415 3.292755 3.870069 5.155389 5.924656 3.420776 4.001783 4.701904 4.884999 4.222051 0.982425 0.000000 3.268902 2.388308 3.289781 3.585634 2.164550 3.829500 3.303804 4.171293 3.055455 3.618038 3.095129 2.161877 1.820015 2.324047 3.952095 4.820606 4.357183 5.066929 4.749891 5.213898 4.153268 0.981084 1.580917 0.000000 5.261075 4.336911 5.754271 6.432850 5.013323 3.047493 5.720979 6.386471 3.900706 4.474304 5.066105 3.285164 4.698024 5.399489 6.863894 7.583931 2.774291 3.247969 5.724416 5.690838 5.461879 2.771252 1.800278 3.250206 0.000000 5.964469 5.008243 6.367103 6.835138 5.098347 3.586829 5.990975 6.598112 4.476071 5.170104 5.427062 3.878746 4.677093 5.404002 7.319066 8.090553 3.215285 3.808045 6.544254 6.577094 6.269667 3.272798 2.320774 3.505345 0.965102 0.000000 5.341845 4.474857 5.792619 6.301652 4.993233 2.183461 5.419323 5.994200 3.356860 3.960251 4.665346 2.962490 4.855860 5.649427 6.822930 7.467246 1.796552 2.318889 5.341251 5.306066 5.239901 3.033462 2.187054 3.504160 0.983874 1.549467 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5073,1.014,-1.8096;-.7303,.4288,-1.7223;-2.1984,.5791,-1.2645;-2.7894,-.4399,.6269;-1.0284,-2.2492,.7232;2.3261,.8378,1.2421;-1.5182,-.8856,1.8136;-1.6761,-.9744,2.7612;.5398,.7589,1.0591;.1326,1.6159,.8056;-.78,-.2411,1.7053;.57,.2541,.2142;-.6534,-2.8516,.0465;-1.4108,-3.1472,-.4737;-3.3758,-.2155,-.1273;-3.97,.4649,.2127;3.3006,.7066,1.2305;3.6748,1.5867,1.1013;-.7972,2.9655,.0048;-.1922,3.5929,-.4095;-1.0703,2.3527,-.7181;.6274,-.7621,-1.28;1.6045,-.8632,-1.2916;.2549,-1.5799,-.8863;3.3938,-.7689,-1.1171;3.7595,-1.6399,-.9193;3.4454,-.2676,-.2721; 0.8401336 0.5350181 0.4548629 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= 306 RedAO= T EigKep= 1.56D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324557053719 -688.324557054 1 6.859539462207e+02 -2.808147280226e+03 8.434356279568e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. 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= 46971 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.87D+01 1.15D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.60D+00 1.76D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.54D-02 1.36D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.31D-05 4.92D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.68D-08 2.37D-05. 52 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.93D-11 7.32D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.89D-14 2.32D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 5.20D-17 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 461 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.971 1.423 98.943 -0.625 1.700 95.316 93.398 1.206 92.294 -0.693 1.630 88.490 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4422.100S Sat Oct 1 22:48:40 2022 -19.13199 -19.12456 -19.12393 -19.12374 -19.12319 -19.12187 -19.12116 -19.11659 -19.11298 -1.02952 -1.02029 -1.01555 -1.01282 -1.01207 -1.00525 -1.00306 -0.99653 -0.98949 -0.54781 -0.53959 -0.53523 -0.53133 -0.53004 -0.52755 -0.52685 -0.52250 -0.51865 -0.43508 -0.42659 -0.41684 -0.41135 -0.39974 -0.39634 -0.38843 -0.38651 -0.37131 -0.33107 -0.32706 -0.32527 -0.32347 -0.32250 -0.32173 -0.32072 -0.31872 -0.31207 0.00450 0.03376 0.04441 0.05686 0.06656 0.07546 0.09104 0.09936 0.10633 0.11758 0.12465 0.13325 0.13731 0.14211 0.14834 0.15052 0.15830 0.16226 0.16745 0.17119 0.18222 0.18851 0.19449 0.19794 0.20733 0.21279 0.21927 0.22201 0.23004 0.23670 0.24225 0.24613 0.25520 0.25973 0.26638 0.27149 0.27546 0.27887 0.28130 0.28729 0.28976 0.29111 0.29868 0.30636 0.31319 0.36381 0.36433 0.38126 0.40951 0.42509 0.44199 0.45894 0.48549 0.50439 0.50879 0.51964 0.52531 0.53209 0.54303 0.55143 0.55935 0.56837 0.58694 0.59464 0.59956 0.61926 0.63325 0.64092 0.64832 0.65650 0.65700 0.71885 0.91298 0.92351 0.94117 0.95937 0.96962 0.97567 0.98988 1.00694 1.00953 1.01302 1.02685 1.03731 1.04482 1.04754 1.05390 1.06517 1.06965 1.08193 1.08369 1.09066 1.09856 1.10258 1.11649 1.12098 1.14420 1.15497 1.18165 1.22701 1.23893 1.26162 1.26254 1.28140 1.29099 1.29663 1.30672 1.31713 1.32140 1.33639 1.33924 1.34448 1.36401 1.38006 1.39019 1.39440 1.41410 1.42256 1.43515 1.45538 1.47323 1.47505 1.48597 1.51040 1.54167 1.56041 1.56929 1.60671 1.61106 1.61521 1.63233 1.63527 1.65010 1.67226 1.68699 1.70105 1.73187 1.74468 1.76051 1.76655 1.78916 1.80701 1.83699 1.86028 2.01914 2.02916 2.03315 2.03425 2.04460 2.05041 2.22412 2.23056 2.26685 2.27480 2.28838 2.32102 2.33919 2.37179 2.38589 2.42567 2.46839 2.50654 2.55275 2.57651 2.58367 2.59107 2.59762 2.61981 2.68661 2.70348 2.71549 2.71852 2.73362 2.75173 2.76461 2.77320 2.79963 2.82381 2.84985 2.88058 3.06616 3.07710 3.08066 3.08674 3.09270 3.09410 3.10335 3.10672 3.12231 3.12759 3.13929 3.14042 3.14453 3.15128 3.17275 3.18243 3.19933 3.20863 3.29052 3.30105 3.30629 3.31520 3.32581 3.33174 3.33798 3.36421 3.38132 3.68082 3.69894 3.70532 3.71520 3.72188 3.73606 3.74029 3.76447 3.78129 3.89560 3.90124 3.90897 3.91243 3.92032 3.93116 3.94786 3.94966 3.98615 4.99542 5.00213 5.00956 5.01516 5.01952 5.02590 5.04019 5.07729 5.18494 5.34382 5.36342 5.38014 5.39283 5.41751 5.44818 5.46678 5.48295 5.51432 5.63586 5.64924 5.65633 5.66483 5.67368 5.68592 5.71416 5.73961 5.78170 49.87305 49.87785 49.88813 49.89332 49.90254 49.92678 49.93940 49.94090 49.98267 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.766549 0.375482 0.402379 0.405183 0.398969 0.417917 -0.748297 0.350107 -0.804234 0.416521 0.391107 0.409005 -0.703483 0.307355 -0.724297 0.314317 -0.732399 0.314567 -0.739614 0.316677 0.407890 -0.882537 0.454043 0.421674 -0.729189 0.311951 0.415455 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.011313 -0.007082 0.021291 0.002841 -0.004797 0.000085 -0.015047 -0.006820 -0.001783 0.00000 -9.97487027e-02 2.08391950e-01 1.78783264e+00 1.00970973e+02 1.42335337e+00 9.89425891e+01 -6.24966073e-01 1.69973920e+00 9.53155789e+01 -4.4944 -0.0008 0.0004 0.0007 8.1129 18.4947 23.4517 32.1459 41.7889 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0252 32.1107 41.6491 48.2511 55.1033 64.9243 71.5625 80.9343 93.6593 143.0433 152.5089 186.6635 198.5256 202.7737 210.5193 216.0877 222.4962 229.9309 239.5768 244.8371 246.8307 253.1151 256.8874 260.3908 270.9930 279.6598 282.9289 387.1207 399.4729 406.2622 435.5057 443.5546 456.6721 539.7541 540.3069 593.2019 615.8154 653.5830 674.3451 685.7842 717.0414 733.0915 760.3863 776.4345 804.3371 830.8324 851.0612 930.7699 1594.6741 1605.4379 1607.6706 1617.6890 1619.7468 1621.0123 1622.9921 1657.0826 1659.0682 3337.5467 3351.5848 3365.8751 3415.3189 3421.2768 3443.8165 3464.9298 3468.0989 3489.8421 3491.9176 3517.0265 3586.8114 3828.5747 3828.8696 3830.4816 3830.7413 3830.9875 3836.8022 5.3798 5.5719 5.4205 5.3727 5.3799 6.3294 7.7861 7.1313 6.4857 6.3026 6.0602 3.2724 6.5526 5.1455 6.2834 5.6588 4.2974 4.0201 1.6366 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3413,-2.0075,-1.5738;.4619,-1.7556,-.6379;-.6113,-1.8439,-1.746;-2.397,-.5259,-1.5477;-2.3856,-.1387,.9491;1.5918,2.1376,.7268;-2.294,.9349,-.5094;-2.8321,1.7251,-.6399;.4161,1.3059,-.3486;.7799,1.0882,-1.2345;-1.3523,1.2264,-.5095;.4561,.4509,.1384;-2.2422,-.7332,1.7155;-2.7289,-1.5391,1.5026;-2.3506,-1.3849,-2.02;-2.4587,-1.1626,-2.953;2.1684,2.4568,1.4567;3.0217,2.6413,1.0453;1.3186,.2741,-2.7754;2.2819,.2347,-2.8176;1.0389,-.6003,-2.415;.4522,-1.0828,1.0954;1.0493,-.757,1.8042;-.4661,-1.0136,1.4339;2.24,.0711,2.8707;1.8619,.2202,3.7461;2.2528,.9552,2.4392; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3413,-2.0075,-1.5738;.4619,-1.7556,-.6379;-.6113,-1.8439,-1.746;-2.397,-.5259,-1.5477;-2.3856,-.1387,.9491;1.5918,2.1376,.7268;-2.294,.9349,-.5094;-2.8321,1.7251,-.6399;.4161,1.3059,-.3486;.7799,1.0882,-1.2345;-1.3523,1.2264,-.5095;.4561,.4509,.1384;-2.2422,-.7332,1.7155;-2.7289,-1.5391,1.5026;-2.3506,-1.3849,-2.02;-2.4587,-1.1626,-2.953;2.1684,2.4568,1.4567;3.0217,2.6413,1.0453;1.3186,.2741,-2.7754;2.2819,.2347,-2.8176;1.0389,-.6003,-2.415;.4522,-1.0828,1.0954;1.0493,-.757,1.8042;-.4661,-1.0136,1.4339;2.24,.0711,2.8707;1.8619,.2202,3.7461;2.2528,.9552,2.4392; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-solo CONF198 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 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 315 A 306 A 306 468 315 45 45 590.4472111560 27 27 27 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) -0.0245824862 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976645 0.000000 0.981775 1.545165 0.000000 3.113553 3.242434 2.228281 0.000000 4.158487 3.638824 3.649587 2.526660 0.000000 4.902866 4.277391 5.178886 5.308378 4.588130 0.000000 4.090912 3.853643 3.476007 1.795210 1.813398 4.251405 0.000000 4.987436 4.792230 4.346606 2.465864 2.489611 4.648536 0.964824 0.000000 3.533392 3.075436 3.595740 3.564746 3.408915 1.797360 2.740164 3.288093 0.000000 3.144879 2.922980 3.285375 3.577165 4.036509 2.367986 3.161959 3.715550 0.982081 0.000000 3.802450 3.492816 3.391828 2.289094 2.249131 3.320623 0.985792 1.567009 1.777521 2.256288 0.000000 2.998028 2.339056 3.155380 3.455108 3.013377 2.116836 2.866600 3.611336 0.984758 1.547789 2.071595 0.000000 4.372325 3.727679 3.984425 3.273466 0.980533 4.890650 2.781348 3.455371 3.935110 4.599183 3.095551 3.342196 0.000000 4.371409 3.848311 3.889811 3.231216 1.544394 5.726084 3.218384 3.905872 4.627281 5.167687 3.686586 3.995660 0.965204 0.000000 2.798758 3.155592 1.819585 0.981353 3.220201 5.957822 2.768882 3.436363 4.205793 4.066047 3.177574 3.988301 3.793491 3.546189 0.000000 3.233602 3.773769 2.309513 1.544037 4.034863 6.390531 3.224567 3.718672 4.597917 4.302003 3.591936 4.544918 4.693249 4.479646 0.965223 0.000000 5.696637 5.004371 6.039871 6.226278 5.266286 0.983380 5.108336 5.471384 2.766607 3.323191 4.216061 2.948475 5.449465 6.320827 6.875138 7.345431 0.000000 5.971140 5.358905 6.411432 6.790994 6.080853 1.549103 5.795323 6.160041 3.242703 3.554620 4.852953 3.493179 6.288460 7.124156 7.380212 7.777541 0.965073 0.000000 2.757644 3.069601 3.044624 3.994130 5.269064 3.976517 4.315330 4.888083 2.787138 1.824062 3.629682 3.043857 5.819075 6.162009 4.097031 4.045143 4.836998 4.806388 0.000000 3.215597 3.467633 3.720053 4.907471 6.009374 4.081703 5.172691 5.754643 3.274798 2.343214 4.417909 3.481068 6.477082 6.849632 4.971790 4.944008 4.818721 4.610940 0.965017 0.000000 1.781657 2.196709 2.171843 3.544472 4.822557 4.203909 4.134778 4.852080 2.879453 2.076428 3.561655 2.822100 5.276713 5.515826 3.501438 3.583089 5.060776 5.139325 0.986295 1.550584 0.000000 2.826928 1.859274 3.127911 3.926086 2.994296 3.435990 3.766773 4.656423 2.791500 3.201398 3.341283 1.807838 2.786782 3.239286 4.201476 4.986894 3.950371 4.524835 4.192243 4.516094 3.591609 0.000000 3.670881 2.702945 4.067305 4.813098 3.593357 3.135856 4.403789 5.215327 3.048066 3.565177 3.879994 2.141415 3.292755 3.870069 5.155389 5.924656 3.420776 4.001783 4.701904 4.884999 4.222051 0.982425 0.000000 3.268902 2.388308 3.289781 3.585634 2.164550 3.829500 3.303804 4.171293 3.055455 3.618038 3.095129 2.161877 1.820015 2.324047 3.952095 4.820606 4.357183 5.066929 4.749891 5.213898 4.153268 0.981084 1.580917 0.000000 5.261075 4.336911 5.754271 6.432850 5.013323 3.047493 5.720979 6.386471 3.900706 4.474304 5.066105 3.285164 4.698024 5.399489 6.863894 7.583931 2.774291 3.247969 5.724416 5.690838 5.461879 2.771252 1.800278 3.250206 0.000000 5.964469 5.008243 6.367103 6.835138 5.098347 3.586829 5.990975 6.598112 4.476071 5.170104 5.427062 3.878746 4.677093 5.404002 7.319066 8.090553 3.215285 3.808045 6.544254 6.577094 6.269667 3.272798 2.320774 3.505345 0.965102 0.000000 5.341845 4.474857 5.792619 6.301652 4.993233 2.183461 5.419323 5.994200 3.356860 3.960251 4.665346 2.962490 4.855860 5.649427 6.822930 7.467246 1.796552 2.318889 5.341251 5.306066 5.239901 3.033462 2.187054 3.504160 0.983874 1.549467 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5073,1.014,-1.8096;-.7303,.4288,-1.7223;-2.1984,.5791,-1.2645;-2.7894,-.4399,.6269;-1.0284,-2.2492,.7232;2.3261,.8378,1.2421;-1.5182,-.8856,1.8136;-1.6761,-.9744,2.7612;.5398,.7589,1.0591;.1326,1.6159,.8056;-.78,-.2411,1.7053;.57,.2541,.2142;-.6534,-2.8516,.0465;-1.4108,-3.1472,-.4737;-3.3758,-.2155,-.1273;-3.97,.4649,.2127;3.3006,.7066,1.2305;3.6748,1.5867,1.1013;-.7972,2.9655,.0048;-.1922,3.5929,-.4095;-1.0703,2.3527,-.7181;.6274,-.7621,-1.28;1.6045,-.8632,-1.2916;.2549,-1.5799,-.8863;3.3938,-.7689,-1.1171;3.7595,-1.6399,-.9193;3.4454,-.2676,-.2721; 0.8401336 0.5350181 0.4548629 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= 306 RedAO= T EigKep= 1.56D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324557053745 -688.324557054 1 6.859539843839e+02 -2.808147291713e+03 8.434356012812e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT162.600S Sat Oct 1 22:49:50 2022 -19.13199 -19.12456 -19.12393 -19.12374 -19.12319 -19.12187 -19.12116 -19.11659 -19.11298 -1.02952 -1.02029 -1.01555 -1.01282 -1.01207 -1.00525 -1.00306 -0.99653 -0.98949 -0.54781 -0.53959 -0.53523 -0.53133 -0.53004 -0.52755 -0.52685 -0.52250 -0.51865 -0.43508 -0.42659 -0.41684 -0.41135 -0.39974 -0.39634 -0.38843 -0.38651 -0.37131 -0.33107 -0.32706 -0.32527 -0.32347 -0.32250 -0.32173 -0.32072 -0.31872 -0.31207 0.00450 0.03376 0.04441 0.05686 0.06656 0.07546 0.09104 0.09936 0.10633 0.11758 0.12465 0.13325 0.13731 0.14211 0.14834 0.15052 0.15830 0.16226 0.16745 0.17119 0.18222 0.18851 0.19449 0.19794 0.20733 0.21279 0.21927 0.22201 0.23004 0.23670 0.24225 0.24613 0.25520 0.25973 0.26638 0.27149 0.27546 0.27887 0.28130 0.28729 0.28976 0.29111 0.29868 0.30636 0.31319 0.36381 0.36433 0.38126 0.40951 0.42509 0.44199 0.45894 0.48549 0.50439 0.50878 0.51964 0.52531 0.53209 0.54303 0.55143 0.55935 0.56837 0.58694 0.59464 0.59956 0.61926 0.63325 0.64092 0.64832 0.65650 0.65700 0.71885 0.91298 0.92351 0.94117 0.95937 0.96962 0.97567 0.98988 1.00694 1.00953 1.01302 1.02685 1.03731 1.04482 1.04754 1.05390 1.06517 1.06965 1.08193 1.08369 1.09066 1.09856 1.10258 1.11649 1.12098 1.14420 1.15497 1.18165 1.22701 1.23893 1.26162 1.26254 1.28140 1.29099 1.29663 1.30672 1.31713 1.32140 1.33639 1.33924 1.34448 1.36401 1.38006 1.39019 1.39440 1.41410 1.42256 1.43515 1.45538 1.47323 1.47505 1.48597 1.51040 1.54167 1.56041 1.56929 1.60671 1.61106 1.61521 1.63233 1.63527 1.65010 1.67226 1.68699 1.70105 1.73187 1.74468 1.76051 1.76655 1.78916 1.80701 1.83699 1.86028 2.01914 2.02916 2.03315 2.03425 2.04460 2.05041 2.22412 2.23056 2.26685 2.27480 2.28838 2.32102 2.33919 2.37179 2.38589 2.42567 2.46839 2.50654 2.55275 2.57651 2.58367 2.59107 2.59762 2.61981 2.68661 2.70348 2.71549 2.71852 2.73362 2.75173 2.76461 2.77320 2.79963 2.82381 2.84985 2.88058 3.06616 3.07710 3.08066 3.08674 3.09270 3.09410 3.10335 3.10672 3.12231 3.12759 3.13929 3.14041 3.14453 3.15128 3.17275 3.18243 3.19933 3.20863 3.29052 3.30105 3.30629 3.31520 3.32581 3.33174 3.33798 3.36421 3.38132 3.68082 3.69894 3.70532 3.71520 3.72188 3.73606 3.74029 3.76447 3.78129 3.89560 3.90124 3.90897 3.91243 3.92032 3.93116 3.94786 3.94966 3.98615 4.99542 5.00213 5.00956 5.01516 5.01952 5.02590 5.04019 5.07729 5.18494 5.34382 5.36342 5.38014 5.39282 5.41751 5.44818 5.46678 5.48295 5.51431 5.63586 5.64924 5.65633 5.66483 5.67368 5.68592 5.71416 5.73961 5.78170 49.87305 49.87785 49.88813 49.89332 49.90254 49.92678 49.93940 49.94090 49.98267 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.766549 0.375482 0.402379 0.405184 0.398969 0.417917 -0.748296 0.350107 -0.804234 0.416521 0.391107 0.409005 -0.703483 0.307355 -0.724299 0.314318 -0.732399 0.314567 -0.739616 0.316678 0.407890 -0.882539 0.454044 0.421674 -0.729189 0.311951 0.415455 -0.00000 -0.2535 0.5297 4.5442 4.5820 -57.8671 -55.5596 -68.3992 7.3244 -9.9160 0.7335 2.7415 5.0491 -7.7906 7.3244 -9.9160 0.7335 -11.5868 22.2335 52.4611 34.7559 3.5184 30.5705 -25.7588 -15.0848 -17.2135 4.9866 -1593.6194 -889.4866 -544.1434 -70.6578 -62.9984 115.4428 7.5556 -89.9073 -14.6849 -322.7480 -448.4180 -238.4766 36.1782 8.4284 36.5779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF198water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3245571 RMSD=7.455e-09 Dipole=-0.6466999,1.6337822,-0.4028163 Quadrupole=9.7098752,-8.3736223,-1.3362529,1.7918748,0.828809,-4.8175838 PG=C01 [X(H18O9)] 0 0.3413135928 -2.0074601365 -1.5737520373 0 0.4619027847 -1.7555721588 -0.6378852459 0 -0.6112784252 -1.8438603832 -1.7460468812 0 -2.3970440171 -0.5259296458 -1.5477096504 0 -2.3856174823 -0.1387197947 0.9490783468 0 1.5917946623 2.1376228981 0.7268302138 0 -2.294032253 0.9349453313 -0.5094369984 0 -2.8320795512 1.7251100312 -0.6399374034 0 0.4161402143 1.3058863079 -0.3486009989 0 0.7798614215 1.088155533 -1.2344804849 0 -1.352298993 1.2263647761 -0.5094786832 0 0.4561361895 0.4509065782 0.1383878268 0 -2.242154871 -0.7332300933 1.7155117406 0 -2.7288782466 -1.5390675288 1.5025680517 0 -2.3505840495 -1.3848963806 -2.0200138394 0 -2.4586661803 -1.1625589797 -2.9530411576 0 2.1684109074 2.4568442082 1.4566570604 0 3.0217076815 2.641271787 1.0452728135 0 1.3185733874 0.274132128 -2.7753752836 0 2.281859199 0.2346833442 -2.817591805 0 1.0388870957 -0.6003134261 -2.4149600379 0 0.4521668655 -1.0828489855 1.0953920055 0 1.0493206606 -0.7569669696 1.8041709124 0 -0.4660505969 -1.0136223335 1.4339327468 0 2.2400301578 0.0710673274 2.8707401391 0 1.8618781517 0.2201701289 3.7460634823 0 2.2528248276 0.9551830013 2.4392488146 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3413,-2.0075,-1.5738;.4619,-1.7556,-.6379;-.6113,-1.8439,-1.746;-2.397,-.5259,-1.5477;-2.3856,-.1387,.9491;1.5918,2.1376,.7268;-2.294,.9349,-.5094;-2.8321,1.7251,-.6399;.4161,1.3059,-.3486;.7799,1.0882,-1.2345;-1.3523,1.2264,-.5095;.4561,.4509,.1384;-2.2422,-.7332,1.7155;-2.7289,-1.5391,1.5026;-2.3506,-1.3849,-2.02;-2.4587,-1.1626,-2.953;2.1684,2.4568,1.4567;3.0217,2.6413,1.0453;1.3186,.2741,-2.7754;2.2819,.2347,-2.8176;1.0389,-.6003,-2.415;.4522,-1.0828,1.0954;1.0493,-.757,1.8042;-.4661,-1.0136,1.4339;2.24,.0711,2.8707;1.8619,.2202,3.7461;2.2528,.9552,2.4392; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-solo CONF198 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 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 315 A 306 A 306 468 315 45 45 590.4472111560 27 27 27 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) -0.0245824862 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976645 0.000000 0.981775 1.545165 0.000000 3.113553 3.242434 2.228281 0.000000 4.158487 3.638824 3.649587 2.526660 0.000000 4.902866 4.277391 5.178886 5.308378 4.588130 0.000000 4.090912 3.853643 3.476007 1.795210 1.813398 4.251405 0.000000 4.987436 4.792230 4.346606 2.465864 2.489611 4.648536 0.964824 0.000000 3.533392 3.075436 3.595740 3.564746 3.408915 1.797360 2.740164 3.288093 0.000000 3.144879 2.922980 3.285375 3.577165 4.036509 2.367986 3.161959 3.715550 0.982081 0.000000 3.802450 3.492816 3.391828 2.289094 2.249131 3.320623 0.985792 1.567009 1.777521 2.256288 0.000000 2.998028 2.339056 3.155380 3.455108 3.013377 2.116836 2.866600 3.611336 0.984758 1.547789 2.071595 0.000000 4.372325 3.727679 3.984425 3.273466 0.980533 4.890650 2.781348 3.455371 3.935110 4.599183 3.095551 3.342196 0.000000 4.371409 3.848311 3.889811 3.231216 1.544394 5.726084 3.218384 3.905872 4.627281 5.167687 3.686586 3.995660 0.965204 0.000000 2.798758 3.155592 1.819585 0.981353 3.220201 5.957822 2.768882 3.436363 4.205793 4.066047 3.177574 3.988301 3.793491 3.546189 0.000000 3.233602 3.773769 2.309513 1.544037 4.034863 6.390531 3.224567 3.718672 4.597917 4.302003 3.591936 4.544918 4.693249 4.479646 0.965223 0.000000 5.696637 5.004371 6.039871 6.226278 5.266286 0.983380 5.108336 5.471384 2.766607 3.323191 4.216061 2.948475 5.449465 6.320827 6.875138 7.345431 0.000000 5.971140 5.358905 6.411432 6.790994 6.080853 1.549103 5.795323 6.160041 3.242703 3.554620 4.852953 3.493179 6.288460 7.124156 7.380212 7.777541 0.965073 0.000000 2.757644 3.069601 3.044624 3.994130 5.269064 3.976517 4.315330 4.888083 2.787138 1.824062 3.629682 3.043857 5.819075 6.162009 4.097031 4.045143 4.836998 4.806388 0.000000 3.215597 3.467633 3.720053 4.907471 6.009374 4.081703 5.172691 5.754643 3.274798 2.343214 4.417909 3.481068 6.477082 6.849632 4.971790 4.944008 4.818721 4.610940 0.965017 0.000000 1.781657 2.196709 2.171843 3.544472 4.822557 4.203909 4.134778 4.852080 2.879453 2.076428 3.561655 2.822100 5.276713 5.515826 3.501438 3.583089 5.060776 5.139325 0.986295 1.550584 0.000000 2.826928 1.859274 3.127911 3.926086 2.994296 3.435990 3.766773 4.656423 2.791500 3.201398 3.341283 1.807838 2.786782 3.239286 4.201476 4.986894 3.950371 4.524835 4.192243 4.516094 3.591609 0.000000 3.670881 2.702945 4.067305 4.813098 3.593357 3.135856 4.403789 5.215327 3.048066 3.565177 3.879994 2.141415 3.292755 3.870069 5.155389 5.924656 3.420776 4.001783 4.701904 4.884999 4.222051 0.982425 0.000000 3.268902 2.388308 3.289781 3.585634 2.164550 3.829500 3.303804 4.171293 3.055455 3.618038 3.095129 2.161877 1.820015 2.324047 3.952095 4.820606 4.357183 5.066929 4.749891 5.213898 4.153268 0.981084 1.580917 0.000000 5.261075 4.336911 5.754271 6.432850 5.013323 3.047493 5.720979 6.386471 3.900706 4.474304 5.066105 3.285164 4.698024 5.399489 6.863894 7.583931 2.774291 3.247969 5.724416 5.690838 5.461879 2.771252 1.800278 3.250206 0.000000 5.964469 5.008243 6.367103 6.835138 5.098347 3.586829 5.990975 6.598112 4.476071 5.170104 5.427062 3.878746 4.677093 5.404002 7.319066 8.090553 3.215285 3.808045 6.544254 6.577094 6.269667 3.272798 2.320774 3.505345 0.965102 0.000000 5.341845 4.474857 5.792619 6.301652 4.993233 2.183461 5.419323 5.994200 3.356860 3.960251 4.665346 2.962490 4.855860 5.649427 6.822930 7.467246 1.796552 2.318889 5.341251 5.306066 5.239901 3.033462 2.187054 3.504160 0.983874 1.549467 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5073,1.014,-1.8096;-.7303,.4288,-1.7223;-2.1984,.5791,-1.2645;-2.7894,-.4399,.6269;-1.0284,-2.2492,.7232;2.3261,.8378,1.2421;-1.5182,-.8856,1.8136;-1.6761,-.9744,2.7612;.5398,.7589,1.0591;.1326,1.6159,.8056;-.78,-.2411,1.7053;.57,.2541,.2142;-.6534,-2.8516,.0465;-1.4108,-3.1472,-.4737;-3.3758,-.2155,-.1273;-3.97,.4649,.2127;3.3006,.7066,1.2305;3.6748,1.5867,1.1013;-.7972,2.9655,.0048;-.1922,3.5929,-.4095;-1.0703,2.3527,-.7181;.6274,-.7621,-1.28;1.6045,-.8632,-1.2916;.2549,-1.5799,-.8863;3.3938,-.7689,-1.1171;3.7595,-1.6399,-.9193;3.4454,-.2676,-.2721; 0.8401336 0.5350181 0.4548629 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= 306 RedAO= T EigKep= 1.56D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324557053745 -688.324557054 1 6.859539843839e+02 -2.808147291713e+03 8.434356012812e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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 7.7537 159.90 0.0062 0.000 45 46 0.68615 -688.039612959 2 Singlet-A 7.9339 156.27 0.0416 0.000 40 46 -0.10027 41 46 -0.10717 43 46 0.14572 44 46 0.63856 3 Singlet-A 7.9766 155.43 0.0246 0.000 38 46 -0.14023 40 46 0.16986 43 46 0.62234 44 46 -0.11751 4 Singlet-A 8.0049 154.89 0.0737 0.000 41 46 0.47180 42 46 -0.43563 43 46 0.12243 5 Singlet-A 8.0161 154.67 0.0296 0.000 39 46 0.17624 40 46 -0.30352 41 46 0.35658 42 46 0.43034 6 Singlet-A 8.0448 154.12 0.1796 0.000 40 46 0.55324 41 46 0.20375 42 46 0.25049 43 46 -0.11581 44 46 0.12658 44 47 0.10920 7 Singlet-A 8.0899 153.26 0.0274 0.000 39 46 0.62740 41 46 -0.16542 41 47 -0.16907 8 Singlet-A 8.1588 151.96 0.1344 0.000 38 46 0.64774 38 47 0.13747 43 47 0.14791 9 Singlet-A 8.2024 151.16 0.1431 0.000 37 46 0.66601 37 47 -0.14422 10 Singlet-A 8.7097 142.35 0.0020 0.000 44 46 0.12222 44 47 -0.21751 45 47 0.62626 11 Singlet-A 8.7991 140.91 0.0196 0.000 39 46 0.10140 39 47 -0.10943 41 46 -0.13304 41 47 0.20789 42 47 0.11386 43 47 -0.14329 44 46 -0.11223 44 47 0.47175 45 47 0.24597 12 Singlet-A 8.8544 140.03 0.0258 0.000 38 46 -0.17378 38 47 0.16747 39 47 -0.10454 41 47 0.17109 42 46 -0.10878 42 47 0.23880 43 46 -0.13137 43 47 0.50371 13 Singlet-A 8.8794 139.63 0.0242 0.000 41 47 -0.10810 42 47 0.15800 42 48 -0.19512 43 48 0.11353 44 48 0.19802 45 48 0.53153 45 49 -0.11546 14 Singlet-A 8.9068 139.20 0.0054 0.000 39 46 0.12663 39 47 -0.15314 40 47 0.11256 41 47 0.48317 42 47 -0.13412 43 47 -0.12034 44 47 -0.29080 44 48 0.11091 45 48 0.11385 15 Singlet-A 8.9596 138.38 0.0311 0.000 40 46 0.13623 40 47 0.17440 41 48 0.10055 42 47 -0.31317 42 48 0.20773 42 50 0.11015 43 47 0.15270 43 48 -0.15269 44 47 0.14644 44 48 -0.23148 45 48 0.33606 16 Singlet-A 8.9704 138.22 0.0045 0.000 38 47 -0.10772 40 46 0.11140 40 47 0.48669 40 50 -0.12602 41 47 -0.19882 41 48 0.10468 42 48 -0.15737 43 48 0.10133 44 48 0.13958 45 48 -0.16718 17 Singlet-A 8.9930 137.87 0.0144 0.000 39 47 0.54179 40 47 0.12263 40 50 -0.10658 41 46 0.16089 41 47 0.14519 41 48 -0.19753 43 47 0.11601 44 47 0.12689 18 Singlet-A 9.0428 137.11 0.0020 0.000 40 47 0.25866 42 47 0.47844 42 48 0.11838 43 47 -0.18170 43 48 -0.11182 44 47 -0.15638 44 48 -0.24614 45 48 0.10755 19 Singlet-A 9.0658 136.76 0.0265 0.000 38 47 0.60742 40 47 0.10864 43 47 -0.24418 20 Singlet-A 9.1310 135.78 0.0077 0.000 40 48 0.16213 41 47 -0.12082 41 48 -0.22383 42 48 0.34419 43 48 -0.15314 44 47 -0.12578 44 48 0.38562 45 49 -0.20492 PT3148.900S Sat Oct 1 23:08:39 2022 -19.13199 -19.12456 -19.12393 -19.12374 -19.12319 -19.12187 -19.12116 -19.11659 -19.11298 -1.02952 -1.02029 -1.01555 -1.01282 -1.01207 -1.00525 -1.00306 -0.99653 -0.98949 -0.54781 -0.53959 -0.53523 -0.53133 -0.53004 -0.52755 -0.52685 -0.52250 -0.51865 -0.43508 -0.42659 -0.41684 -0.41135 -0.39974 -0.39634 -0.38843 -0.38651 -0.37131 -0.33107 -0.32706 -0.32527 -0.32347 -0.32250 -0.32173 -0.32072 -0.31872 -0.31207 0.00450 0.03376 0.04441 0.05686 0.06656 0.07546 0.09104 0.09936 0.10633 0.11758 0.12465 0.13325 0.13731 0.14211 0.14834 0.15052 0.15830 0.16226 0.16745 0.17119 0.18222 0.18851 0.19449 0.19794 0.20733 0.21279 0.21927 0.22201 0.23004 0.23670 0.24225 0.24613 0.25520 0.25973 0.26638 0.27149 0.27546 0.27887 0.28130 0.28729 0.28976 0.29111 0.29868 0.30636 0.31319 0.36381 0.36433 0.38126 0.40951 0.42509 0.44199 0.45894 0.48549 0.50439 0.50878 0.51964 0.52531 0.53209 0.54303 0.55143 0.55935 0.56837 0.58694 0.59464 0.59956 0.61926 0.63325 0.64092 0.64832 0.65650 0.65700 0.71885 0.91298 0.92351 0.94117 0.95937 0.96962 0.97567 0.98988 1.00694 1.00953 1.01302 1.02685 1.03731 1.04482 1.04754 1.05390 1.06517 1.06965 1.08193 1.08369 1.09066 1.09856 1.10258 1.11649 1.12098 1.14420 1.15497 1.18165 1.22701 1.23893 1.26162 1.26254 1.28140 1.29099 1.29663 1.30672 1.31713 1.32140 1.33639 1.33924 1.34448 1.36401 1.38006 1.39019 1.39440 1.41410 1.42256 1.43515 1.45538 1.47323 1.47505 1.48597 1.51040 1.54167 1.56041 1.56929 1.60671 1.61106 1.61521 1.63233 1.63527 1.65010 1.67226 1.68699 1.70105 1.73187 1.74468 1.76051 1.76655 1.78916 1.80701 1.83699 1.86028 2.01914 2.02916 2.03315 2.03425 2.04460 2.05041 2.22412 2.23056 2.26685 2.27480 2.28838 2.32102 2.33919 2.37179 2.38589 2.42567 2.46839 2.50654 2.55275 2.57651 2.58367 2.59107 2.59762 2.61981 2.68661 2.70348 2.71549 2.71852 2.73362 2.75173 2.76461 2.77320 2.79963 2.82381 2.84985 2.88058 3.06616 3.07710 3.08066 3.08674 3.09270 3.09410 3.10335 3.10672 3.12231 3.12759 3.13929 3.14041 3.14453 3.15128 3.17275 3.18243 3.19933 3.20863 3.29052 3.30105 3.30629 3.31520 3.32581 3.33174 3.33798 3.36421 3.38132 3.68082 3.69894 3.70532 3.71520 3.72188 3.73606 3.74029 3.76447 3.78129 3.89560 3.90124 3.90897 3.91243 3.92032 3.93116 3.94786 3.94966 3.98615 4.99542 5.00213 5.00956 5.01516 5.01952 5.02590 5.04019 5.07729 5.18494 5.34382 5.36342 5.38014 5.39282 5.41751 5.44818 5.46678 5.48295 5.51431 5.63586 5.64924 5.65633 5.66483 5.67368 5.68592 5.71416 5.73961 5.78170 49.87305 49.87785 49.88813 49.89332 49.90254 49.92678 49.93940 49.94090 49.98267 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.766549 0.375482 0.402379 0.405184 0.398969 0.417917 -0.748296 0.350107 -0.804234 0.416521 0.391107 0.409005 -0.703483 0.307355 -0.724299 0.314318 -0.732399 0.314567 -0.739616 0.316678 0.407890 -0.882539 0.454044 0.421674 -0.729189 0.311951 0.415455 -0.00000 -0.2535 0.5297 4.5442 4.5820 -57.8671 -55.5596 -68.3992 7.3244 -9.9160 0.7335 2.7415 5.0491 -7.7906 7.3244 -9.9160 0.7335 -11.5868 22.2335 52.4611 34.7559 3.5184 30.5705 -25.7588 -15.0848 -17.2135 4.9866 -1593.6194 -889.4866 -544.1434 -70.6578 -62.9984 115.4428 7.5556 -89.9073 -14.6849 -322.7480 -448.4180 -238.4766 36.1782 8.4284 36.5779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 01-Oct-2022 0 Electronicspectrum 9Agua-solo CONF198 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3245571 RMSD=7.455e-09 PG=C01 [X(H18O9)] 0 0.3413135928 -2.0074601365 -1.5737520373 0 0.4619027847 -1.7555721588 -0.6378852459 0 -0.6112784252 -1.8438603832 -1.7460468812 0 -2.3970440171 -0.5259296458 -1.5477096504 0 -2.3856174823 -0.1387197947 0.9490783468 0 1.5917946623 2.1376228981 0.7268302138 0 -2.294032253 0.9349453313 -0.5094369984 0 -2.8320795512 1.7251100312 -0.6399374034 0 0.4161402143 1.3058863079 -0.3486009989 0 0.7798614215 1.088155533 -1.2344804849 0 -1.352298993 1.2263647761 -0.5094786832 0 0.4561361895 0.4509065782 0.1383878268 0 -2.242154871 -0.7332300933 1.7155117406 0 -2.7288782466 -1.5390675288 1.5025680517 0 -2.3505840495 -1.3848963806 -2.0200138394 0 -2.4586661803 -1.1625589797 -2.9530411576 0 2.1684109074 2.4568442082 1.4566570604 0 3.0217076815 2.641271787 1.0452728135 0 1.3185733874 0.274132128 -2.7753752836 0 2.281859199 0.2346833442 -2.817591805 0 1.0388870957 -0.6003134261 -2.4149600379 0 0.4521668655 -1.0828489855 1.0953920055 0 1.0493206606 -0.7569669696 1.8041709124 0 -0.4660505969 -1.0136223335 1.4339327468 0 2.2400301578 0.0710673274 2.8707401391 0 1.8618781517 0.2201701289 3.7460634823 0 2.2528248276 0.9551830013 2.4392488146 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3413,-2.0075,-1.5738;.4619,-1.7556,-.6379;-.6113,-1.8439,-1.746;-2.397,-.5259,-1.5477;-2.3856,-.1387,.9491;1.5918,2.1376,.7268;-2.294,.9349,-.5094;-2.8321,1.7251,-.6399;.4161,1.3059,-.3486;.7799,1.0882,-1.2345;-1.3523,1.2264,-.5095;.4561,.4509,.1384;-2.2422,-.7332,1.7155;-2.7289,-1.5391,1.5026;-2.3506,-1.3849,-2.02;-2.4587,-1.1626,-2.953;2.1684,2.4568,1.4567;3.0217,2.6413,1.0453;1.3186,.2741,-2.7754;2.2819,.2347,-2.8176;1.0389,-.6003,-2.415;.4522,-1.0828,1.0954;1.0493,-.757,1.8042;-.4661,-1.0136,1.4339;2.24,.0711,2.8707;1.8619,.2202,3.7461;2.2528,.9552,2.4392; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-solo CONF198 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 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 567 A 513 A 513 720 567 45 45 590.4472111560 27 27 27 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) -0.0245824862 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976645 0.000000 0.981775 1.545165 0.000000 3.113553 3.242434 2.228281 0.000000 4.158487 3.638824 3.649587 2.526660 0.000000 4.902866 4.277391 5.178886 5.308378 4.588130 0.000000 4.090912 3.853643 3.476007 1.795210 1.813398 4.251405 0.000000 4.987436 4.792230 4.346606 2.465864 2.489611 4.648536 0.964824 0.000000 3.533392 3.075436 3.595740 3.564746 3.408915 1.797360 2.740164 3.288093 0.000000 3.144879 2.922980 3.285375 3.577165 4.036509 2.367986 3.161959 3.715550 0.982081 0.000000 3.802450 3.492816 3.391828 2.289094 2.249131 3.320623 0.985792 1.567009 1.777521 2.256288 0.000000 2.998028 2.339056 3.155380 3.455108 3.013377 2.116836 2.866600 3.611336 0.984758 1.547789 2.071595 0.000000 4.372325 3.727679 3.984425 3.273466 0.980533 4.890650 2.781348 3.455371 3.935110 4.599183 3.095551 3.342196 0.000000 4.371409 3.848311 3.889811 3.231216 1.544394 5.726084 3.218384 3.905872 4.627281 5.167687 3.686586 3.995660 0.965204 0.000000 2.798758 3.155592 1.819585 0.981353 3.220201 5.957822 2.768882 3.436363 4.205793 4.066047 3.177574 3.988301 3.793491 3.546189 0.000000 3.233602 3.773769 2.309513 1.544037 4.034863 6.390531 3.224567 3.718672 4.597917 4.302003 3.591936 4.544918 4.693249 4.479646 0.965223 0.000000 5.696637 5.004371 6.039871 6.226278 5.266286 0.983380 5.108336 5.471384 2.766607 3.323191 4.216061 2.948475 5.449465 6.320827 6.875138 7.345431 0.000000 5.971140 5.358905 6.411432 6.790994 6.080853 1.549103 5.795323 6.160041 3.242703 3.554620 4.852953 3.493179 6.288460 7.124156 7.380212 7.777541 0.965073 0.000000 2.757644 3.069601 3.044624 3.994130 5.269064 3.976517 4.315330 4.888083 2.787138 1.824062 3.629682 3.043857 5.819075 6.162009 4.097031 4.045143 4.836998 4.806388 0.000000 3.215597 3.467633 3.720053 4.907471 6.009374 4.081703 5.172691 5.754643 3.274798 2.343214 4.417909 3.481068 6.477082 6.849632 4.971790 4.944008 4.818721 4.610940 0.965017 0.000000 1.781657 2.196709 2.171843 3.544472 4.822557 4.203909 4.134778 4.852080 2.879453 2.076428 3.561655 2.822100 5.276713 5.515826 3.501438 3.583089 5.060776 5.139325 0.986295 1.550584 0.000000 2.826928 1.859274 3.127911 3.926086 2.994296 3.435990 3.766773 4.656423 2.791500 3.201398 3.341283 1.807838 2.786782 3.239286 4.201476 4.986894 3.950371 4.524835 4.192243 4.516094 3.591609 0.000000 3.670881 2.702945 4.067305 4.813098 3.593357 3.135856 4.403789 5.215327 3.048066 3.565177 3.879994 2.141415 3.292755 3.870069 5.155389 5.924656 3.420776 4.001783 4.701904 4.884999 4.222051 0.982425 0.000000 3.268902 2.388308 3.289781 3.585634 2.164550 3.829500 3.303804 4.171293 3.055455 3.618038 3.095129 2.161877 1.820015 2.324047 3.952095 4.820606 4.357183 5.066929 4.749891 5.213898 4.153268 0.981084 1.580917 0.000000 5.261075 4.336911 5.754271 6.432850 5.013323 3.047493 5.720979 6.386471 3.900706 4.474304 5.066105 3.285164 4.698024 5.399489 6.863894 7.583931 2.774291 3.247969 5.724416 5.690838 5.461879 2.771252 1.800278 3.250206 0.000000 5.964469 5.008243 6.367103 6.835138 5.098347 3.586829 5.990975 6.598112 4.476071 5.170104 5.427062 3.878746 4.677093 5.404002 7.319066 8.090553 3.215285 3.808045 6.544254 6.577094 6.269667 3.272798 2.320774 3.505345 0.965102 0.000000 5.341845 4.474857 5.792619 6.301652 4.993233 2.183461 5.419323 5.994200 3.356860 3.960251 4.665346 2.962490 4.855860 5.649427 6.822930 7.467246 1.796552 2.318889 5.341251 5.306066 5.239901 3.033462 2.187054 3.504160 0.983874 1.549467 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5073,1.014,-1.8096;-.7303,.4288,-1.7223;-2.1984,.5791,-1.2645;-2.7894,-.4399,.6269;-1.0284,-2.2492,.7232;2.3261,.8378,1.2421;-1.5182,-.8856,1.8136;-1.6761,-.9744,2.7612;.5398,.7589,1.0591;.1326,1.6159,.8056;-.78,-.2411,1.7053;.57,.2541,.2142;-.6534,-2.8516,.0465;-1.4108,-3.1472,-.4737;-3.3758,-.2155,-.1273;-3.97,.4649,.2127;3.3006,.7066,1.2305;3.6748,1.5867,1.1013;-.7972,2.9655,.0048;-.1922,3.5929,-.4095;-1.0703,2.3527,-.7181;.6274,-.7621,-1.28;1.6045,-.8632,-1.2916;.2549,-1.5799,-.8863;3.3938,-.7689,-1.1171;3.7595,-1.6399,-.9193;3.4454,-.2676,-.2721; 0.8401336 0.5350181 0.4548629 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= 513 RedAO= T EigKep= 1.02D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.331535267350 -688.349173980107 -0.017638712756 -688.349253648262 -0.000079668155 -688.349269154096 -0.000015505834 -688.349277565332 -0.000008411236 -688.349277622734 -0.000000057402 -688.349277642513 -0.000000019778 -688.349277642780 -0.000000000268 -688.349277643 8 6.858911739983e+02 -2.808334044773e+03 8.436604441374e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1054.400S Sat Oct 1 23:13:56 2022 -19.13173 -19.12441 -19.12377 -19.12354 -19.12295 -19.12159 -19.12079 -19.11629 -19.11283 -1.02854 -1.01927 -1.01442 -1.01177 -1.01099 -1.00416 -1.00191 -0.99543 -0.98836 -0.54678 -0.53843 -0.53407 -0.53026 -0.52886 -0.52634 -0.52571 -0.52139 -0.51748 -0.43509 -0.42661 -0.41701 -0.41148 -0.39998 -0.39655 -0.38874 -0.38658 -0.37157 -0.33131 -0.32719 -0.32545 -0.32373 -0.32277 -0.32189 -0.32087 -0.31893 -0.31232 0.00357 0.03238 0.04310 0.05500 0.06510 0.07353 0.08948 0.09839 0.10536 0.11637 0.12347 0.13199 0.13630 0.14098 0.14701 0.14898 0.15682 0.16111 0.16556 0.16965 0.17986 0.18633 0.19233 0.19613 0.20512 0.21067 0.21635 0.21832 0.22321 0.23286 0.23729 0.24375 0.24910 0.25330 0.26351 0.26885 0.27175 0.27514 0.27706 0.28177 0.28526 0.28724 0.29229 0.29926 0.30346 0.33990 0.35312 0.36401 0.39606 0.40360 0.42371 0.44469 0.46335 0.46932 0.48194 0.49198 0.49487 0.49869 0.50818 0.51944 0.52695 0.53440 0.54345 0.54931 0.55343 0.55760 0.56190 0.57902 0.59079 0.59836 0.61649 0.62763 0.63102 0.64287 0.65524 0.67253 0.68591 0.69115 0.70031 0.70764 0.71024 0.72078 0.72458 0.73225 0.74972 0.75499 0.76399 0.77316 0.78037 0.79696 0.81016 0.81605 0.82722 0.83375 0.83877 0.84389 0.86495 0.86683 0.87548 0.88466 0.89651 0.90273 0.91358 0.91594 0.92526 0.93048 0.94257 0.94636 0.95612 0.95865 0.97124 0.97688 0.98545 0.99489 1.00177 1.00788 1.01281 1.02563 1.03420 1.03789 1.04639 1.05495 1.06262 1.06662 1.07346 1.07682 1.08604 1.08851 1.09212 1.10412 1.10600 1.11705 1.12337 1.13727 1.15227 1.15865 1.16264 1.17908 1.18519 1.19402 1.20052 1.21018 1.22712 1.23426 1.24241 1.25139 1.26644 1.27785 1.28973 1.30584 1.31731 1.32967 1.34103 1.34409 1.36786 1.36994 1.37778 1.38484 1.39700 1.40911 1.42412 1.44570 1.46677 1.47778 1.48375 1.49361 1.51483 1.52741 1.54020 1.54831 1.55986 1.56923 1.57457 1.59088 1.60398 1.60865 1.62131 1.63483 1.64461 1.67083 1.68871 1.69964 1.73033 1.77216 1.78504 1.80616 1.82968 1.84715 1.85623 1.87656 1.91757 1.94356 2.00322 2.03699 2.09106 2.10045 2.13187 2.18255 2.20206 2.21092 2.22812 2.25672 2.29922 2.32460 2.35167 2.36103 2.38259 2.69380 2.71065 2.72205 2.73436 2.73624 2.74725 2.75753 2.76714 2.78611 2.80160 2.81009 2.83313 2.86069 2.88608 2.93238 2.95130 2.97569 3.02144 3.10197 3.11585 3.13119 3.13772 3.14782 3.14893 3.18152 3.20071 3.22500 3.23933 3.24865 3.26245 3.27473 3.27790 3.28579 3.30034 3.31503 3.32118 3.34095 3.35787 3.36957 3.38154 3.38877 3.39625 3.40879 3.42623 3.43279 3.45076 3.45440 3.47340 3.48161 3.49726 3.49944 3.50411 3.51491 3.51918 3.53887 3.54441 3.56424 3.57674 3.59389 3.60813 3.62118 3.65485 3.74444 3.77186 3.78573 3.81020 3.81986 3.82937 3.86587 3.90860 3.95832 3.98276 4.01720 4.02542 4.03294 4.03499 4.04488 4.08221 4.11488 4.12943 4.14092 4.15651 4.17269 4.19182 4.19897 4.20871 4.21757 4.21960 4.24850 4.29907 4.30595 4.32901 4.33270 4.33611 4.36351 4.38542 4.42648 4.43267 4.46595 4.63095 4.63763 4.64398 4.64614 4.65599 4.66329 4.74694 4.76047 4.77834 4.81758 4.85349 4.85559 4.88191 4.88922 4.89599 4.93013 4.95922 4.96974 5.02083 5.02568 5.02822 5.03390 5.03569 5.04829 5.05693 5.09075 5.14437 5.14644 5.15249 5.16082 5.18357 5.20003 5.20009 5.24690 5.26065 5.26334 5.27294 5.27786 5.28837 5.30155 5.31355 5.32356 5.32770 5.34534 5.34765 5.35118 5.35612 5.36848 5.37664 5.38328 5.38588 5.40236 5.41708 5.42174 5.43189 5.43874 5.44231 5.45724 5.46383 5.47848 5.51813 5.56351 5.57128 5.58282 5.58382 5.58858 5.59253 5.59594 5.60303 5.60935 5.63152 5.63993 5.65777 5.66684 5.68703 5.70309 5.72144 5.73499 5.75051 5.77022 5.77432 5.80524 5.81114 5.83819 5.85887 5.88551 5.90562 5.94241 5.96207 6.00247 6.93415 6.93975 6.95015 6.96246 6.96948 6.98162 6.98645 6.99304 7.00597 7.01216 7.01940 7.02946 7.06196 7.07469 7.08994 7.10333 7.12009 7.16902 14.35433 14.36372 14.36401 14.37290 14.37520 14.37852 14.38133 14.38617 14.39021 14.39212 14.39396 14.39642 14.39914 14.40639 14.41418 14.42623 14.44081 14.44971 14.45452 14.46058 14.46420 14.47567 14.48283 14.49100 14.51018 14.51774 14.59369 14.67248 14.67437 14.67557 14.68054 14.68310 14.68879 14.70283 14.74828 14.75111 15.05926 15.06168 15.06470 15.06798 15.07260 15.07379 15.07597 15.08183 15.10103 50.00281 50.00560 50.00844 50.01378 50.02156 50.05661 50.06129 50.08141 50.11950 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.818740 0.381429 0.444099 0.461292 0.444526 0.493248 -0.743204 0.310959 -0.950297 0.431408 0.443582 0.551252 -0.743629 0.285390 -0.767415 0.292449 -0.784423 0.287143 -0.783399 0.285539 0.480697 -0.932042 0.477496 0.450208 -0.769960 0.288015 0.484379 -0.00000 -0.2356 0.4695 4.4067 4.4379 -57.2410 -55.0789 -67.3555 6.9820 -9.5852 0.7831 2.6508 4.8129 -7.4637 6.9820 -9.5852 0.7831 -10.9495 21.3268 50.6986 33.8069 3.4138 29.0945 -24.7504 -14.5522 -16.4420 4.6760 -1582.0250 -880.9349 -537.4583 -68.9740 -57.8901 110.6941 9.6755 -88.4082 -16.1404 -322.7303 -440.8294 -237.2404 35.8248 7.8287 34.9397 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF198 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3492776 RMSD=8.043e-09 Dipole=-0.6352833,1.5825109,-0.3748936 Quadrupole=9.2856793,-8.0456512,-1.2400281,1.7097022,0.8478955,-4.6819754 PG=C01 [X(H18O9)] 0 0.3413135928 -2.0074601365 -1.5737520373 0 0.4619027847 -1.7555721588 -0.6378852459 0 -0.6112784252 -1.8438603832 -1.7460468812 0 -2.3970440171 -0.5259296458 -1.5477096504 0 -2.3856174823 -0.1387197947 0.9490783468 0 1.5917946623 2.1376228981 0.7268302138 0 -2.294032253 0.9349453313 -0.5094369984 0 -2.8320795512 1.7251100312 -0.6399374034 0 0.4161402143 1.3058863079 -0.3486009989 0 0.7798614215 1.088155533 -1.2344804849 0 -1.352298993 1.2263647761 -0.5094786832 0 0.4561361895 0.4509065782 0.1383878268 0 -2.242154871 -0.7332300933 1.7155117406 0 -2.7288782466 -1.5390675288 1.5025680517 0 -2.3505840495 -1.3848963806 -2.0200138394 0 -2.4586661803 -1.1625589797 -2.9530411576 0 2.1684109074 2.4568442082 1.4566570604 0 3.0217076815 2.641271787 1.0452728135 0 1.3185733874 0.274132128 -2.7753752836 0 2.281859199 0.2346833442 -2.817591805 0 1.0388870957 -0.6003134261 -2.4149600379 0 0.4521668655 -1.0828489855 1.0953920055 0 1.0493206606 -0.7569669696 1.8041709124 0 -0.4660505969 -1.0136223335 1.4339327468 0 2.2400301578 0.0710673274 2.8707401391 0 1.8618781517 0.2201701289 3.7460634823 0 2.2528248276 0.9551830013 2.4392488146