Gaussian 16 GINC-CIBELES2-251 LAMSABHI Optimization 8h2O-solo CONF5 water EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8568,1.0027,-1.1397;1.1805,1.6052,-.7597;2.4726,1.5682,-1.6176;-2.0982,-.4432,.2256;-1.5629,1.3073,-.9067;-.2059,2.3704,.0106;-.1772,3.3114,.2085;.1264,-.8694,-2.3096;.1638,-1.5337,-1.5992;-.2285,1.9087,.8779;.7846,-.2044,-2.0315;-1.9549,-.9717,1.0402;-1.2804,-1.6208,.7694;-2.0381,.5488,-1.2816;-1.3304,.0331,-1.7227;-.2442,.7523,2.1881;-.9282,.1168,1.857;-.529,1.0244,3.0659;1.992,-.6546,1.2078;2.1435,-.1,.4243;1.312,-.1659,1.7058;.2579,-2.4236,.07;.5314,-3.3328,.2243;.9394,-1.8577,.5009; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083813/Gau-896.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083813/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF5 #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 8h2O-solo CONF5 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 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 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 (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 1 1 1 1 2 4 4 5 5 6 6 8 8 8 9 10 12 12 13 14 16 16 16 19 19 19 22 22 2 3 11 20 6 12 14 6 14 7 10 9 11 15 22 16 13 17 22 15 17 18 21 20 21 24 23 24 0.9822 0.963 1.8445 1.935 1.761 0.9815 1.8054 1.9528 0.9704 0.962 0.9828 0.9733 0.9761 1.8114 1.8939 1.7476 0.9746 1.7048 1.8708 0.9805 0.9906 0.9621 1.8701 0.9718 0.9742 1.7478 0.9619 0.9852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 11 6 2 2 2 5 5 7 9 9 11 8 4 4 13 12 4 4 5 10 10 10 17 17 18 20 20 21 1 16 9 9 9 13 13 23 1 1 1 1 1 1 5 6 6 6 6 6 6 8 8 8 9 12 12 12 13 14 14 14 16 16 16 16 16 16 19 19 19 20 21 22 22 22 22 22 22 3 11 20 11 20 20 14 5 7 10 7 10 10 11 15 15 22 13 17 17 22 5 15 15 17 18 21 18 21 21 21 24 24 19 19 13 23 24 23 24 24 105.7851 100.8503 97.9838 121.0732 129.8633 95.97 161.3221 96.0279 119.4458 101.5379 130.5315 98.2074 106.1837 103.3697 97.7298 96.3457 164.9839 103.2429 98.153 98.1361 163.5082 97.0783 96.3518 103.3777 100.3785 119.9688 97.1299 106.3742 99.9848 128.3495 103.5798 99.246 97.5662 162.5037 163.5062 94.992 126.8442 98.6268 125.4141 99.1361 106.0224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 12 6 1 8 12 19 1 12 6 1 8 12 19 2 4 10 11 15 17 24 2 4 10 11 15 17 24 6 14 16 8 14 16 22 6 14 16 8 14 16 22 13 9 4 5 2 1 5 13 9 4 5 2 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.9339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.3053 170.0848 172.3596 172.9594 170.2691 171.5194 180.6228 187.107 170.5838 190.1358 185.3956 180.2405 180.8516 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 3 11 11 11 20 20 20 2 2 3 3 20 20 2 3 11 2 2 2 5 5 5 7 7 7 9 9 11 11 13 13 17 17 14 14 14 6 6 11 15 8 8 8 4 17 4 4 4 13 13 13 12 12 12 10 17 18 21 24 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 5 5 5 5 5 8 8 9 9 9 12 12 12 12 12 12 12 12 13 13 13 16 16 16 19 19 19 19 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 20 20 20 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 6 6 6 14 14 9 9 22 22 22 13 13 16 16 16 16 16 16 22 22 22 21 21 21 20 20 21 21 22 22 22 22 22 22 5 7 10 5 7 10 5 7 10 9 15 9 15 9 15 19 19 19 17 18 21 17 18 21 17 18 21 4 5 4 5 5 15 5 15 2 7 10 4 15 22 22 13 23 24 22 22 10 18 21 10 18 21 9 23 24 19 19 19 1 1 16 16 9 13 23 9 13 23 123.7842 -21.1285 -137.405 -3.4703 -148.3829 95.3406 -99.7806 115.3067 -0.9698 -98.4455 -0.4368 145.3009 -116.6905 0.047 98.0557 47.3502 165.7087 -54.5255 -96.1543 148.2883 4.4789 0.1654 -115.3919 100.7986 137.5471 21.9898 -121.8197 4.9899 102.6802 -98.9582 -1.2679 -106.237 -2.4165 -7.3614 96.4591 45.6558 -176.5543 -56.9616 54.0321 -44.2544 41.8499 -56.5979 58.3048 -159.2928 -41.7425 49.671 -50.7464 -1.489 124.6592 -99.3755 102.5421 -131.3098 4.6555 -48.9042 167.9009 50.6832 -51.1713 50.7382 171.0218 -46.8189 53.3508 52.5961 -48.8726 -4.5731 -100.0932 128.615 99.95 4.4299 -126.8619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 280 A 272 A 416 280 509.6490326617 24 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= 272 RedAO= T EigKep= 3.01D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 25 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00191 0.00263 0.00451 0.00585 0.00771 0.00884 0.01123 0.01266 0.01432 0.01629 0.01969 0.02146 0.02169 0.02440 0.02999 0.03143 0.03711 0.03860 0.04016 0.04238 0.04480 0.04618 0.04658 0.04875 0.05135 0.05243 0.05381 0.05527 0.05582 0.05701 0.05906 0.05998 0.06228 0.06335 0.06426 0.06596 0.06884 0.07118 0.07283 0.07526 0.07962 0.08308 0.09033 0.09300 0.10233 0.12071 0.12772 0.14999 0.15820 0.38863 0.40175 0.40571 0.47043 0.48127 0.48267 0.48536 0.48828 0.49050 0.51706 0.51993 0.54280 0.54869 0.55027 0.55062 0.71127 -1.50561868e-07 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 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 1.85695 1.82332 3.50045 3.51452 3.38806 1.85595 3.47505 3.53614 1.84567 1.82329 1.85816 1.84670 1.84758 3.49025 3.53321 3.37843 1.84795 3.33083 3.50774 1.85410 1.86811 1.82327 3.50494 1.84826 1.84788 3.33820 1.82320 1.86609 1.85711 1.83180 1.69996 2.23032 2.15879 1.60231 2.90865 1.60131 2.13972 1.84540 2.20493 1.75538 1.86075 1.81145 1.73677 1.63550 2.91003 1.80936 1.70675 1.72618 2.89059 1.69806 1.64431 1.81037 1.77530 2.14693 1.61967 1.86157 1.74539 2.23601 1.81272 1.75848 1.72144 2.91503 2.89658 1.61495 2.19537 1.69109 2.24895 1.74276 1.85826 2.87309 3.00721 2.92090 2.96661 3.01573 2.91912 2.93317 3.11035 3.27611 2.96018 3.28572 3.26620 3.14679 3.14799 2.29883 -0.09758 -2.22927 -0.14359 -2.54001 1.61148 -1.74629 2.14048 0.00879 -1.69357 0.03866 2.40584 -2.14512 0.00653 1.73876 0.78291 2.79695 -1.05551 -1.65379 2.56135 0.09212 -0.04388 -2.11192 1.70203 2.29088 0.22283 -2.24640 0.00867 1.70891 -1.80854 -0.10829 -1.78180 0.03257 -0.04370 1.77068 1.00191 -2.94694 -0.85443 0.78285 -0.89563 0.69149 -0.98813 1.06594 -2.70915 -0.68368 0.93846 -0.81259 -0.03096 2.25339 -1.65936 1.79034 -2.20851 0.16193 -0.96791 2.83818 0.73284 -1.04392 0.74366 2.84778 -0.73399 1.04245 0.99827 -0.80649 -0.05679 -1.67439 2.22949 1.77554 0.15794 -2.22137 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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 0.00001 -0.00001 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 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00028 -0.00039 0.00053 0.00007 -0.00022 -0.00011 0.00004 0.00002 -0.00002 -0.00000 0.00001 -0.00017 0.00043 0.00063 0.00002 0.00009 0.00007 0.00005 0.00002 0.00002 0.00032 0.00004 -0.00001 -0.00019 0.00003 0.00005 0.00008 0.00034 -0.00004 0.00098 -0.00059 -0.00089 0.00044 -0.00024 0.00024 0.00067 -0.00066 0.00016 0.00001 0.00010 -0.00007 -0.00002 0.00032 -0.00002 0.00017 -0.00006 0.00017 -0.00037 -0.00014 -0.00005 -0.00011 0.00051 -0.00066 0.00003 -0.00016 0.00024 0.00000 0.00042 0.00002 0.00057 0.00033 -0.00016 0.00005 -0.00090 0.00072 -0.00013 -0.00004 -0.00066 0.00022 -0.00011 -0.00015 -0.00002 -0.00018 0.00007 -0.00025 -0.00028 -0.00002 -0.00038 -0.00007 -0.00006 0.00016 0.00116 0.00212 0.00127 -0.00064 0.00032 -0.00053 0.00034 0.00130 0.00045 0.00025 0.00016 -0.00104 -0.00114 0.00006 -0.00004 -0.00058 -0.00079 -0.00079 -0.00009 -0.00031 -0.00035 -0.00029 -0.00051 -0.00054 -0.00102 -0.00124 -0.00128 0.00001 -0.00038 -0.00008 -0.00047 0.00013 0.00006 0.00014 0.00007 0.00126 0.00086 0.00061 -0.00062 -0.00037 0.00030 0.00032 -0.00053 0.00049 -0.00032 -0.00072 -0.00088 0.00028 0.00081 0.00099 0.00027 0.00080 0.00098 0.00076 0.00010 -0.00019 -0.00108 -0.00133 -0.00130 0.00061 0.00076 0.00104 0.00059 0.00032 0.00055 -0.00015 0.00039 0.00062 -0.00008 -0.00001 0.00000 0.00000 -0.00001 0.00022 0.00002 -0.00018 0.00013 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00017 -0.00040 0.00029 -0.00001 -0.00037 0.00032 0.00001 0.00003 -0.00000 0.00004 -0.00000 -0.00000 0.00028 0.00001 -0.00001 0.00001 -0.00007 -0.00003 0.00011 0.00005 -0.00011 -0.00036 0.00011 -0.00005 -0.00001 -0.00004 0.00004 -0.00003 0.00001 0.00001 0.00014 -0.00007 -0.00002 0.00004 0.00014 -0.00019 0.00012 0.00003 0.00004 0.00005 -0.00007 -0.00005 0.00003 -0.00003 0.00007 0.00004 0.00011 0.00003 -0.00008 0.00002 0.00020 -0.00002 0.00001 0.00003 -0.00027 -0.00003 0.00008 0.00008 -0.00012 -0.00014 0.00021 0.00002 0.00003 0.00000 -0.00003 -0.00003 -0.00018 -0.00008 -0.00002 -0.00017 0.00001 -0.00001 0.00008 -0.00007 -0.00008 0.00000 0.00005 0.00003 0.00012 -0.00008 -0.00007 -0.00002 -0.00001 -0.00012 -0.00011 0.00021 0.00022 0.00030 -0.00001 -0.00003 -0.00004 0.00010 0.00007 0.00006 0.00006 0.00003 0.00002 0.00021 0.00035 0.00017 0.00031 -0.00041 -0.00036 -0.00025 -0.00020 -0.00052 -0.00051 -0.00054 0.00052 0.00045 0.00037 0.00022 -0.00033 -0.00004 -0.00009 -0.00071 -0.00079 0.00009 0.00005 0.00013 0.00010 0.00005 0.00014 0.00086 0.00059 0.00089 -0.00025 -0.00021 -0.00015 -0.00036 -0.00029 0.00037 0.00023 -0.00008 -0.00027 -0.00016 -0.00001 -0.00020 -0.00009 -0.00002 0.00001 0.00028 -0.00040 0.00075 0.00009 -0.00040 0.00002 0.00004 0.00003 -0.00004 0.00002 0.00001 -0.00034 0.00003 0.00091 0.00001 -0.00028 0.00039 0.00006 0.00005 0.00002 0.00036 0.00004 -0.00001 0.00009 0.00003 0.00003 0.00009 0.00027 -0.00007 0.00108 -0.00054 -0.00101 0.00008 -0.00013 0.00019 0.00066 -0.00070 0.00020 -0.00002 0.00011 -0.00006 0.00012 0.00025 -0.00003 0.00020 0.00008 -0.00002 -0.00025 -0.00011 -0.00001 -0.00007 0.00044 -0.00070 0.00005 -0.00019 0.00031 0.00004 0.00053 0.00005 0.00049 0.00035 0.00004 0.00003 -0.00089 0.00076 -0.00040 -0.00008 -0.00058 0.00029 -0.00023 -0.00028 0.00020 -0.00016 0.00010 -0.00024 -0.00031 -0.00005 -0.00056 -0.00015 -0.00008 -0.00000 0.00117 0.00212 0.00135 -0.00071 0.00024 -0.00053 0.00039 0.00133 0.00056 0.00018 0.00009 -0.00106 -0.00115 -0.00006 -0.00015 -0.00037 -0.00057 -0.00049 -0.00009 -0.00034 -0.00039 -0.00019 -0.00043 -0.00048 -0.00097 -0.00121 -0.00126 0.00022 -0.00003 0.00009 -0.00016 -0.00027 -0.00029 -0.00011 -0.00013 0.00074 0.00035 0.00007 -0.00010 0.00008 0.00067 0.00054 -0.00086 0.00045 -0.00040 -0.00144 -0.00166 0.00037 0.00085 0.00112 0.00036 0.00085 0.00112 0.00163 0.00069 0.00070 -0.00133 -0.00154 -0.00145 0.00025 0.00047 0.00141 0.00083 0.00024 0.00028 -0.00031 0.00038 0.00042 -0.00017 1.85693 1.82334 3.50073 3.51412 3.38881 1.85604 3.47465 3.53616 1.84572 1.82331 1.85812 1.84672 1.84758 3.48991 3.53324 3.37935 1.84796 3.33055 3.50813 1.85416 1.86816 1.82329 3.50530 1.84830 1.84786 3.33829 1.82323 1.86612 1.85720 1.83207 1.69989 2.23140 2.15825 1.60130 2.90873 1.60118 2.13990 1.84606 2.20422 1.75558 1.86074 1.81156 1.73670 1.63562 2.91028 1.80933 1.70695 1.72626 2.89057 1.69781 1.64420 1.81036 1.77523 2.14737 1.61897 1.86163 1.74520 2.23632 1.81277 1.75901 1.72149 2.91552 2.89694 1.61499 2.19540 1.69020 2.24971 1.74237 1.85818 2.87251 3.00750 2.92067 2.96633 3.01592 2.91896 2.93327 3.11010 3.27579 2.96012 3.28516 3.26605 3.14672 3.14799 2.30001 -0.09546 -2.22792 -0.14430 -2.53977 1.61095 -1.74590 2.14181 0.00935 -1.69339 0.03875 2.40478 -2.14626 0.00647 1.73861 0.78254 2.79638 -1.05601 -1.65388 2.56101 0.09173 -0.04406 -2.11236 1.70155 2.28991 0.22162 -2.24766 0.00889 1.70888 -1.80844 -0.10845 -1.78207 0.03228 -0.04381 1.77054 1.00264 -2.94659 -0.85437 0.78275 -0.89555 0.69216 -0.98759 1.06509 -2.70870 -0.68408 0.93702 -0.81426 -0.03059 2.25424 -1.65824 1.79070 -2.20766 0.16305 -0.96629 2.83887 0.73354 -1.04524 0.74212 2.84632 -0.73374 1.04292 0.99968 -0.80566 -0.05655 -1.67411 2.22918 1.77592 0.15836 -2.22154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001796 0.000495 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.521625e-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 1 1 1 1 2 4 4 5 5 6 6 8 8 8 9 10 12 12 13 14 16 16 16 19 19 19 22 22 2 3 11 20 6 12 14 6 14 7 10 9 11 15 22 16 13 17 22 15 17 18 21 20 21 24 23 24 0.9827 0.9649 1.8524 1.8598 1.7929 0.9821 1.8389 1.8712 0.9767 0.9648 0.9833 0.9772 0.9777 1.847 1.8697 1.7878 0.9779 1.7626 1.8562 0.9811 0.9886 0.9648 1.8547 0.9781 0.9779 1.7665 0.9648 0.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 11 6 2 2 2 5 5 7 9 9 11 8 4 4 13 12 4 4 5 10 10 10 17 17 18 20 20 21 1 16 9 9 9 13 13 23 1 1 1 1 1 1 5 6 6 6 6 6 6 8 8 8 9 12 12 12 13 14 14 14 16 16 16 16 16 16 19 19 19 20 21 22 22 22 22 22 22 3 11 20 11 20 20 14 5 7 10 7 10 10 11 15 15 22 13 17 17 22 5 15 15 17 18 21 18 21 21 21 24 24 19 19 13 23 24 23 24 24 106.4048 104.9546 97.4007 127.7879 123.6893 91.8054 166.6533 91.7482 122.5966 105.7337 126.3329 100.5758 106.6133 103.7886 99.5094 93.7071 166.7322 103.6686 97.7896 98.9029 165.6188 97.2918 94.2117 103.7265 101.7171 123.0102 92.8003 106.6602 100.0037 128.1137 103.8615 100.7535 98.6312 167.0191 165.9621 92.5297 125.7852 96.8921 128.8556 99.853 106.4704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 12 6 1 8 12 19 1 12 6 1 8 12 2 4 10 11 15 17 24 2 4 10 11 15 17 6 14 16 8 14 16 22 6 14 16 8 14 16 13 9 4 5 2 1 5 13 9 4 5 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.6158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.3004 167.3551 169.9742 172.7884 167.2531 168.058 178.2099 187.7071 169.6056 188.2578 187.1396 180.298 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 3 3 11 11 11 20 20 20 2 2 3 3 20 20 2 3 11 2 2 2 5 5 5 7 7 7 9 9 11 11 13 13 17 17 14 14 14 6 6 11 15 8 8 8 4 17 4 4 4 13 13 13 12 12 12 10 17 18 21 24 20 24 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 5 5 5 5 5 8 8 9 9 9 12 12 12 12 12 12 12 12 13 13 13 16 16 16 19 19 19 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 20 20 20 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 6 6 6 14 14 9 9 22 22 22 13 13 16 16 16 16 16 16 22 22 22 21 21 21 20 20 21 21 22 22 22 22 22 5 7 10 5 7 10 5 7 10 9 15 9 15 9 15 19 19 19 17 18 21 17 18 21 17 18 21 4 5 4 5 5 15 5 15 2 7 10 4 15 22 22 13 23 24 22 22 10 18 21 10 18 21 9 23 24 19 19 19 1 1 16 16 9 13 23 9 13 131.7135 -5.5908 -127.7279 -8.2273 -145.5317 92.3313 -100.0553 122.6404 0.5034 -97.0343 2.2149 137.8446 -122.9062 0.3741 99.6234 44.8575 160.2532 -60.4766 -94.7551 146.7546 5.2781 -2.514 -121.0043 97.5192 131.2578 12.7675 -128.709 0.4965 97.9133 -103.6215 -6.2047 -102.0894 1.8664 -2.5036 101.4523 57.405 -168.847 -48.9555 44.8541 -51.3156 39.6194 -56.6159 61.0741 -155.2231 -39.1718 53.7697 -46.5583 -1.7737 129.1095 -95.0744 102.5787 -126.5382 9.278 -55.4572 162.616 41.9886 -59.8119 42.6089 163.1655 -42.0547 59.7282 57.1969 -46.2084 -3.2537 -95.9354 127.7404 101.7308 9.0491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0238070880 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8568,1.0027,-1.1397;1.1805,1.6052,-.7597;2.4726,1.5682,-1.6176;-2.0982,-.4432,.2256;-1.5629,1.3073,-.9067;-.2059,2.3704,.0106;-.1772,3.3114,.2085;.1264,-.8694,-2.3095;.1638,-1.5337,-1.5992;-.2285,1.9087,.8779;.7846,-.2045,-2.0315;-1.9549,-.9717,1.0402;-1.2804,-1.6208,.7694;-2.0381,.5488,-1.2816;-1.3304,.0331,-1.7227;-.2442,.7523,2.1881;-.9281,.1168,1.857;-.529,1.0244,3.0659;1.992,-.6546,1.2078;2.1436,-.1,.4243;1.312,-.1659,1.7058;.2579,-2.4236,.07;.5314,-3.3328,.2243;.9394,-1.8577,.5009; 0.000000 0.982245 0.000000 0.963039 1.551418 0.000000 4.426816 3.989565 5.323120 0.000000 3.441160 2.763469 4.105980 2.152391 0.000000 2.729216 1.760973 3.235574 3.397585 1.952814 0.000000 3.359361 2.385818 3.659932 4.217543 2.679680 0.962016 0.000000 2.804909 3.104329 3.453350 3.399661 3.091906 3.998800 4.890051 0.000000 3.083953 3.404590 3.866933 3.104144 3.395915 4.239168 5.182629 0.973282 0.000000 3.039771 2.181572 3.693182 3.074506 2.308105 0.982801 1.555125 4.243101 4.259122 0.000000 1.844483 2.247003 2.482576 3.669063 3.010179 3.432391 4.278342 0.976052 1.529472 3.735836 0.000000 4.814466 4.439661 5.754806 0.981510 3.022853 3.910074 4.711344 3.945008 3.430888 3.362023 4.186731 0.000000 4.513188 4.335995 5.472855 1.533420 3.385668 4.202389 5.085112 3.467455 2.775444 3.684483 3.756978 0.974560 0.000000 3.923858 3.427531 4.636704 1.805377 0.970382 2.888854 3.649073 2.784488 3.047323 3.128526 3.016190 2.776605 3.080262 0.000000 3.382001 3.114997 4.102468 2.147673 1.530803 3.119614 3.975771 1.811421 2.168591 3.390454 2.150525 3.005562 2.991423 0.980523 0.000000 3.943467 3.383281 4.746554 2.952611 3.409540 2.713136 3.236101 4.795406 4.442474 1.747577 4.447312 2.686315 2.952611 3.911339 4.122069 0.000000 4.185816 3.675457 5.073925 2.084257 3.075468 3.001620 3.672494 4.409643 3.982680 2.158481 4.261129 1.704752 2.079952 3.357054 3.603248 0.990598 0.000000 4.835259 4.230261 5.589333 3.561364 4.114705 3.354247 3.676829 5.736849 5.365323 2.378992 5.405466 3.181317 3.582649 4.626508 4.955370 0.962149 1.563454 0.000000 2.876712 3.104200 3.626917 4.211780 4.577923 3.926102 4.629584 3.987244 3.463290 3.407295 3.486193 3.963161 3.440052 4.887450 4.483184 2.817899 3.089270 3.553414 0.000000 1.935023 2.288470 2.657181 4.260270 4.182123 3.434233 4.131639 3.483511 3.173273 3.141228 2.808711 4.235159 3.762314 4.562652 4.086041 3.088446 3.396317 3.922345 0.971774 0.000000 3.124028 3.038599 3.924207 3.727951 4.154650 3.407459 4.068390 4.245444 3.756654 2.713432 3.774578 3.430034 3.116720 4.545251 4.333234 1.870132 2.262983 2.579914 0.974248 1.529083 0.000000 3.969776 4.215524 4.866972 3.081782 4.264801 4.816757 5.753170 2.845111 1.893867 4.433732 3.101319 2.818840 1.870765 3.991686 3.431001 3.850277 3.324707 4.634992 2.726033 3.013375 2.980657 0.000000 4.734241 5.076703 5.583926 3.907036 5.214943 5.754626 6.681906 3.557009 2.587815 5.336445 3.865112 3.524572 2.551590 4.892570 4.311225 4.598447 4.086029 5.308848 3.205178 3.617957 3.582328 0.961914 0.000000 3.422670 3.693041 4.309906 3.362111 4.273168 4.407799 5.296393 3.088076 2.262076 3.961249 3.028245 3.074575 2.248457 4.223078 3.697525 3.325530 3.037299 4.128121 1.747843 2.131927 2.110105 0.985157 1.555292 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1766,-1.8012,-1.0635;-1.7153,-1.0749,-.6801;-1.8072,-2.462,-1.3689;.5308,1.2005,1.7061;-1.34,.1382,1.7743;-2.3532,.3585,.1195;-3.2706,.6108,-.0229;.629,-2.1351,1.0568;1.3584,-1.6106,.6823;-1.8078,1.0687,-.2855;-.0274,-2.1565,.3347;1.1317,1.7757,1.1851;1.7276,1.1394,.7495;-.6064,-.0246,2.3883;-.1611,-.8103,2.0064;-.5281,2.0853,-.9043;.0947,2.077,-.1339;-.7024,3.0106,-1.1022;.6983,-.0188,-2.3218;.0644,-.7118,-2.0722;.2846,.7992,-1.992;2.4047,-.3127,-.2164;3.3148,-.4097,-.5123;1.861,-.2244,-1.0332; 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0.9202678 0.8970751 0.8586538 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 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= 272 RedAO= T EigKep= 3.31D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 -1.87000224e+00 7.17004316e-01 -2.32375542e+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 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000444424 -0.002417267 0.000434448 -0.001463954 0.001332328 0.000297136 0.001670070 0.000699196 -0.000854394 -0.000713689 0.000819813 -0.001416304 0.002114639 0.003079647 0.001381734 -0.000897205 -0.001590449 -0.002513553 0.000017135 0.002974965 0.000167916 -0.001536519 -0.000338671 -0.002530946 0.000043203 -0.002490929 0.002418543 -0.000136516 -0.000721007 0.002256868 0.002108931 0.001705088 0.000738957 -0.001988926 -0.000157008 0.001431454 0.002205404 -0.002462661 -0.000835057 -0.003146072 -0.000357010 -0.000455084 0.001220818 -0.001043499 -0.001207388 0.002174418 -0.000190958 -0.000941700 -0.000934177 -0.000610307 0.000403602 -0.000507352 0.000942608 0.002631258 0.001642753 -0.002236186 0.000948817 0.000572399 0.002379655 -0.003455798 -0.002338378 0.001992311 0.001584812 -0.002882075 0.001242869 -0.001711818 0.000532752 -0.002883588 0.000095833 0.001797918 0.000331060 0.001130664 0.003455798 0.001657654 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.848327742600 -611.848328304805 -0.000000562205 -611.848328305837 -0.000000001032 -611.848328310878 -0.000000005041 -611.848328311060 -0.000000000182 -611.848328311050 0.000000000009 -611.848328311 6 6.097355568966e+02 -2.463895539953e+03 7.335402401418e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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) PT9188.400S Thu May 4 15:27:11 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.755537 0.400575 0.351730 0.381949 0.360199 -0.753070 0.358380 -0.725239 0.365664 0.407317 0.371881 -0.756167 0.375575 -0.746682 0.373291 -0.784541 0.424149 0.351754 -0.685422 0.351417 0.362240 -0.773910 0.350911 0.393536 -0.00000 -19.13210 -19.13046 -19.13029 -19.12752 -19.11634 -19.11429 -19.11334 -19.11224 -1.03073 -1.01997 -1.01906 -1.01152 -1.00743 -0.99937 -0.99834 -0.98820 -0.55130 -0.54343 -0.53937 -0.53216 -0.52338 -0.52116 -0.51962 -0.51899 -0.44346 -0.42108 -0.41634 -0.41061 -0.39418 -0.39029 -0.38772 -0.36834 -0.33421 -0.32898 -0.32689 -0.32599 -0.31863 -0.31846 -0.31535 -0.31105 0.00706 0.04544 0.04973 0.06147 0.07764 0.09334 0.09890 0.10723 0.10933 0.12039 0.13933 0.14578 0.15135 0.15494 0.15965 0.16646 0.16842 0.17854 0.19169 0.19510 0.20538 0.21919 0.22254 0.22372 0.23817 0.23967 0.24127 0.24946 0.25906 0.26334 0.26445 0.26623 0.27042 0.27875 0.28145 0.28377 0.28576 0.29467 0.30661 0.32848 0.34625 0.43344 0.44387 0.45677 0.46438 0.47494 0.48661 0.51337 0.52274 0.52838 0.54117 0.54809 0.55527 0.55937 0.57842 0.58455 0.59825 0.59885 0.62128 0.63844 0.65551 0.66065 0.66822 0.69251 0.92077 0.93461 0.94145 0.96156 0.97439 0.98325 1.00576 1.01452 1.02106 1.02943 1.03793 1.04037 1.05001 1.05090 1.05855 1.06710 1.07628 1.08261 1.09142 1.09910 1.11282 1.11938 1.12021 1.18569 1.20931 1.21678 1.27079 1.27795 1.28997 1.29678 1.30237 1.31060 1.32373 1.34826 1.35080 1.39145 1.39362 1.41771 1.41978 1.43093 1.45868 1.47322 1.48713 1.50076 1.51905 1.52888 1.54628 1.56467 1.57001 1.59005 1.60817 1.62253 1.63094 1.64269 1.69777 1.71907 1.72567 1.73594 1.76119 1.78089 1.78666 1.82859 1.83407 1.85020 2.04118 2.04624 2.05056 2.05851 2.18996 2.21227 2.21933 2.25808 2.32842 2.33774 2.34869 2.35707 2.37403 2.39822 2.41084 2.46750 2.52618 2.53861 2.54568 2.55199 2.66219 2.66950 2.67570 2.70075 2.71843 2.75109 2.75676 2.77749 2.78724 2.82888 2.84260 2.87194 3.06828 3.08028 3.08378 3.09710 3.10473 3.10840 3.11508 3.12758 3.14395 3.15463 3.15831 3.16368 3.17621 3.18602 3.19663 3.20627 3.28453 3.31443 3.32128 3.33934 3.35661 3.36292 3.37098 3.41207 3.68441 3.68996 3.70376 3.71550 3.72473 3.73319 3.74903 3.78699 3.90590 3.91362 3.91881 3.93010 3.93738 3.94590 3.95806 3.97096 5.00241 5.01370 5.02453 5.02556 5.03303 5.04557 5.05214 5.08060 5.35144 5.40226 5.41210 5.43376 5.46887 5.48124 5.48626 5.52661 5.64716 5.65776 5.66315 5.67889 5.69615 5.72436 5.74044 5.76192 49.91223 49.92016 49.92239 49.92342 49.92859 49.93319 49.94522 49.98012 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.752520 0.390912 0.361153 0.375990 0.379155 -0.746162 0.368594 -0.736672 0.376854 0.396019 0.368608 -0.757412 0.380732 -0.766623 0.368965 -0.772245 0.406554 0.360669 -0.721236 0.371157 0.370927 -0.772047 0.358370 0.390260 -0.00000 -2.08322439e+00 5.36196178e-01 -2.35149172e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2950 1.3629 -5.9769 8.1005 -32.4070 -52.1808 -76.0279 0.6207 0.4569 1.5646 21.1316 1.3578 -22.4893 0.6207 0.4569 1.5646 -19.5228 19.6988 -19.6577 -46.5206 2.4814 -22.1408 -6.8143 -3.1943 -45.0597 -5.1857 -381.1821 -621.8827 -863.7057 1.4323 -45.1250 8.5762 -1.1217 41.5832 14.5740 -225.2745 -229.7491 -226.7555 8.8838 7.2027 1.0096 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8483283 4.764E-9 1.58E-5 -11.6576087,15.6715124,-4.0139037,1.1675881,-8.0435261,0.7240098 C01 [X(H16O8)] 1.8288999 1.9906998 1.6879227 0.000004821 0.000005834 -0.000014861 0.000001795 -0.000008215 0.000003627 0.000000317 0.000014792 0.000009311 0.000002965 -0.000002462 -0.000013881 -0.000029281 0.000023725 0.000011812 -0.000007601 -0.000015548 -0.000001531 -0.000012823 0.000004665 0.000000554 -0.000007394 0.000017534 -0.000002467 0.000030287 -0.000018932 0.000023915 -0.000003327 0.000017282 -0.000012782 0.000013366 -0.000009015 0.000006285 0.000004521 0.000005252 -0.000018762 0.000015349 0.000002840 0.000052028 0.000022504 -0.000021918 -0.000020421 0.000004317 -0.000012978 -0.000002632 -0.000000131 0.000001310 0.000024981 -0.000026769 -0.000028776 -0.000018182 -0.000015980 0.000002502 0.000000082 -0.000002910 0.000010980 0.000001255 0.000005895 0.000017670 0.000006501 -0.000005912 -0.000000878 -0.000002931 -0.000007794 -0.000016692 -0.000049514 0.000023337 -0.000001703 0.000004246 -0.000009555 0.000012733 0.000013368 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8237,1.0158,-1.2033;1.1735,1.6469,-.8231;2.526,1.5502,-1.5934;-2.0867,-.4362,.1998;-1.44,1.352,-.8844;-.2004,2.3929,.0546;-.2586,3.3419,.2187;.1342,-.9595,-2.2806;.1617,-1.6026,-1.5453;-.2252,1.9535,.9339;.7985,-.2881,-2.028;-1.967,-.997,.9972;-1.2826,-1.6408,.7263;-1.9667,.6361,-1.2893;-1.2947,.073,-1.7296;-.2651,.7416,2.2477;-.9506,.1104,1.9178;-.5042,.9595,3.1567;1.9482,-.5796,1.1204;2.0499,-.0376,.3127;1.2699,-.1027,1.6388;.253,-2.4777,.1044;.5471,-3.3857,.2459;.9392,-1.8948,.51; Gaussian 16 GINC-CIBELES2-251 LAMSABHI Optimization 8h2O-solo CONF5 water EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8237,1.0158,-1.2033;1.1735,1.6469,-.8231;2.526,1.5502,-1.5934;-2.0867,-.4362,.1998;-1.44,1.352,-.8844;-.2004,2.3929,.0546;-.2586,3.3419,.2187;.1342,-.9595,-2.2806;.1617,-1.6026,-1.5453;-.2252,1.9535,.9339;.7985,-.2881,-2.028;-1.967,-.997,.9972;-1.2826,-1.6408,.7263;-1.9667,.6361,-1.2893;-1.2947,.073,-1.7296;-.2651,.7416,2.2477;-.9506,.1104,1.9178;-.5042,.9595,3.1567;1.9482,-.5796,1.1204;2.0499,-.0376,.3127;1.2699,-.1027,1.6388;.253,-2.4777,.1044;.5471,-3.3857,.2459;.9392,-1.8948,.51; Optimization 8h2O-solo CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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/8H2O/8h2O-solo/water/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 5 6 6 8 8 8 9 10 12 12 13 14 16 16 16 19 19 19 22 22 2 3 11 20 6 12 14 6 14 7 10 9 11 15 22 16 13 17 22 15 17 18 21 20 21 24 23 24 0.9827 0.9649 1.8524 1.8598 1.7929 0.9821 1.8389 1.8712 0.9767 0.9648 0.9833 0.9772 0.9777 1.847 1.8697 1.7878 0.9779 1.7626 1.8562 0.9811 0.9886 0.9648 1.8547 0.9781 0.9779 1.7665 0.9648 0.9875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 11 6 2 2 2 5 5 7 9 9 11 8 4 4 13 12 4 4 5 10 10 10 17 17 18 20 20 21 1 16 9 9 9 13 13 23 1 1 1 1 1 1 5 6 6 6 6 6 6 8 8 8 9 12 12 12 13 14 14 14 16 16 16 16 16 16 19 19 19 20 21 22 22 22 22 22 22 3 11 20 11 20 20 14 5 7 10 7 10 10 11 15 15 22 13 17 17 22 5 15 15 17 18 21 18 21 21 21 24 24 19 19 13 23 24 23 24 24 106.4048 104.9546 97.4007 127.7879 123.6893 91.8054 166.6533 91.7482 122.5966 105.7337 126.3329 100.5758 106.6133 103.7886 99.5094 93.7071 166.7322 103.6686 97.7896 98.9029 165.6188 97.2918 94.2117 103.7265 101.7171 123.0102 92.8003 106.6602 100.0037 128.1137 103.8615 100.7535 98.6312 167.0191 165.9621 92.5297 125.7852 96.8921 128.8556 99.853 106.4704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 12 6 1 8 12 19 1 12 6 1 8 12 19 2 4 10 11 15 17 24 2 4 10 11 15 17 24 6 14 16 8 14 16 22 6 14 16 8 14 16 22 13 9 4 5 2 1 5 13 9 4 5 2 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 164.6158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.3004 167.3551 169.9742 172.7884 167.2531 168.058 178.2099 187.7071 169.6056 188.2578 187.1396 180.298 180.3666 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 3 11 11 11 20 20 20 2 2 3 3 20 20 2 3 11 2 2 2 5 5 5 7 7 7 9 9 11 11 13 13 17 17 14 14 14 6 6 11 15 8 8 8 4 17 4 4 4 13 13 13 12 12 12 10 17 18 21 24 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 5 5 5 5 5 8 8 9 9 9 12 12 12 12 12 12 12 12 13 13 13 16 16 16 19 19 19 19 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 20 20 20 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 6 6 6 14 14 9 9 22 22 22 13 13 16 16 16 16 16 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00016 0.00018 0.00021 0.00025 0.00028 0.00064 0.00097 0.00127 0.00136 0.00232 0.00247 0.00293 0.00377 0.00461 0.00499 0.00528 0.00551 0.00610 0.00627 0.00700 0.00761 0.00804 0.00843 0.00937 0.00981 0.01005 0.01033 0.01090 0.01131 0.01200 0.01248 0.01274 0.01325 0.01372 0.01424 0.01451 0.01488 0.01576 0.01696 0.01782 0.01899 0.01945 0.03267 0.04011 0.04396 0.04499 0.04624 0.04866 0.05130 0.05634 0.33014 0.34562 0.35331 0.42186 0.42803 0.42959 0.43263 0.43874 0.44066 0.46967 0.47447 0.47517 0.52773 0.52790 0.52816 0.52828 Angle between quadratic step and forces= 72.64 degrees. 1 2 3 0.00176890 0.00000700 0.00000000 0.00002965 0.00000433 0.00000433 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 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 1.85695 1.82332 3.50045 3.51452 3.38806 1.85595 3.47505 3.53614 1.84567 1.82329 1.85816 1.84670 1.84758 3.49025 3.53321 3.37843 1.84795 3.33083 3.50774 1.85410 1.86811 1.82327 3.50494 1.84826 1.84788 3.33820 1.82320 1.86609 1.85711 1.83180 1.69996 2.23032 2.15879 1.60231 2.90865 1.60131 2.13972 1.84540 2.20493 1.75538 1.86075 1.81145 1.73677 1.63550 2.91003 1.80936 1.70675 1.72618 2.89059 1.69806 1.64431 1.81037 1.77530 2.14693 1.61967 1.86157 1.74539 2.23601 1.81272 1.75848 1.72144 2.91503 2.89658 1.61495 2.19537 1.69109 2.24895 1.74276 1.85826 2.87309 3.00721 2.92090 2.96661 3.01573 2.91912 2.93317 3.11035 3.27611 2.96018 3.28572 3.26620 3.14679 3.14799 2.29883 -0.09758 -2.22927 -0.14359 -2.54001 1.61148 -1.74629 2.14048 0.00879 -1.69357 0.03866 2.40584 -2.14512 0.00653 1.73876 0.78291 2.79695 -1.05551 -1.65379 2.56135 0.09212 -0.04388 -2.11192 1.70203 2.29088 0.22283 -2.24640 0.00867 1.70891 -1.80854 -0.10829 -1.78180 0.03257 -0.04370 1.77068 1.00191 -2.94694 -0.85443 0.78285 -0.89563 0.69149 -0.98813 1.06594 -2.70915 -0.68368 0.93846 -0.81259 -0.03096 2.25339 -1.65936 1.79034 -2.20851 0.16193 -0.96791 2.83818 0.73284 -1.04392 0.74366 2.84778 -0.73399 1.04245 0.99827 -0.80649 -0.05679 -1.67439 2.22949 1.77554 0.15794 -2.22137 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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 0.00001 -0.00001 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 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00085 0.00013 0.00045 0.00011 -0.00116 0.00041 0.00001 0.00002 -0.00009 0.00014 -0.00008 -0.00115 -0.00253 0.00145 -0.00015 -0.00135 0.00333 0.00006 0.00012 -0.00001 0.00030 -0.00001 -0.00004 -0.00034 0.00003 0.00007 -0.00009 0.00008 -0.00183 0.00300 -0.00063 -0.00160 -0.00138 0.00030 -0.00045 0.00128 -0.00076 0.00014 -0.00010 0.00017 -0.00020 0.00065 0.00001 -0.00002 0.00036 0.00052 -0.00194 0.00017 0.00108 0.00025 0.00005 0.00060 -0.00216 0.00008 -0.00110 0.00197 0.00027 0.00126 0.00103 0.00015 0.00109 0.00402 -0.00129 -0.00187 0.00136 -0.00363 -0.00037 0.00064 0.00152 -0.00066 -0.00148 0.00146 -0.00008 0.00149 0.00012 0.00000 0.00041 -0.00071 -0.00057 0.00041 -0.00066 0.00351 0.00469 0.00377 -0.00043 0.00075 -0.00018 0.00145 0.00263 0.00170 0.00034 0.00006 -0.00171 -0.00199 -0.00183 -0.00211 0.00276 0.00089 0.00304 -0.00001 -0.00033 -0.00141 0.00035 0.00002 -0.00106 -0.00074 -0.00107 -0.00215 0.00068 0.00111 0.00036 0.00078 -0.00197 -0.00156 -0.00131 -0.00089 -0.00384 -0.00473 -0.00522 0.00508 0.00387 0.01021 0.00955 -0.01081 -0.00482 -0.00755 -0.01825 -0.01877 0.00101 0.00189 0.00334 0.00109 0.00197 0.00342 0.01978 0.01499 0.01836 -0.00296 -0.00342 -0.00311 -0.00474 -0.00322 0.00499 0.00331 0.00039 -0.00345 -0.00260 0.00115 -0.00269 -0.00184 -0.00003 0.00000 0.00085 0.00013 0.00045 0.00011 -0.00116 0.00041 0.00001 0.00002 -0.00009 0.00014 -0.00008 -0.00116 -0.00253 0.00145 -0.00015 -0.00136 0.00333 0.00005 0.00011 -0.00001 0.00031 -0.00000 -0.00004 -0.00033 0.00003 0.00007 -0.00010 0.00008 -0.00183 0.00300 -0.00063 -0.00160 -0.00139 0.00030 -0.00045 0.00128 -0.00076 0.00014 -0.00010 0.00017 -0.00020 0.00065 0.00001 -0.00001 0.00036 0.00050 -0.00196 0.00017 0.00108 0.00025 0.00005 0.00060 -0.00216 0.00008 -0.00111 0.00198 0.00026 0.00126 0.00103 0.00015 0.00109 0.00402 -0.00130 -0.00187 0.00136 -0.00364 -0.00036 0.00064 0.00152 -0.00066 -0.00148 0.00147 -0.00009 0.00148 0.00012 0.00000 0.00041 -0.00071 -0.00057 0.00042 -0.00066 0.00351 0.00469 0.00377 -0.00043 0.00075 -0.00018 0.00145 0.00263 0.00170 0.00035 0.00006 -0.00171 -0.00200 -0.00182 -0.00211 0.00277 0.00089 0.00304 -0.00001 -0.00033 -0.00141 0.00035 0.00002 -0.00106 -0.00074 -0.00107 -0.00215 0.00068 0.00111 0.00036 0.00079 -0.00196 -0.00154 -0.00131 -0.00089 -0.00384 -0.00474 -0.00522 0.00508 0.00387 0.01020 0.00954 -0.01082 -0.00483 -0.00755 -0.01825 -0.01877 0.00101 0.00189 0.00334 0.00109 0.00198 0.00343 0.01979 0.01497 0.01835 -0.00296 -0.00342 -0.00311 -0.00474 -0.00322 0.00499 0.00331 0.00039 -0.00345 -0.00260 0.00115 -0.00269 -0.00184 1.85692 1.82333 3.50131 3.51465 3.38852 1.85607 3.47389 3.53655 1.84568 1.82330 1.85806 1.84684 1.84750 3.48909 3.53068 3.37989 1.84780 3.32947 3.51107 1.85415 1.86822 1.82327 3.50524 1.84825 1.84784 3.33787 1.82323 1.86616 1.85702 1.83188 1.69813 2.23332 2.15815 1.60070 2.90726 1.60161 2.13927 1.84668 2.20417 1.75551 1.86066 1.81162 1.73656 1.63615 2.91004 1.80934 1.70711 1.72668 2.88863 1.69823 1.64539 1.81062 1.77534 2.14753 1.61752 1.86165 1.74429 2.23798 1.81299 1.75974 1.72247 2.91518 2.89768 1.61897 2.19406 1.68921 2.25032 1.73913 1.85790 2.87372 3.00873 2.92023 2.96513 3.01720 2.91903 2.93465 3.11047 3.27611 2.96059 3.28501 3.26563 3.14721 3.14733 2.30234 -0.09289 -2.22550 -0.14403 -2.53926 1.61131 -1.74485 2.14310 0.01049 -1.69322 0.03872 2.40413 -2.14711 0.00471 1.73665 0.78568 2.79784 -1.05248 -1.65380 2.56102 0.09071 -0.04353 -2.11190 1.70097 2.29014 0.22176 -2.24855 0.00935 1.71002 -1.80818 -0.10751 -1.78376 0.03103 -0.04500 1.76979 0.99806 -2.95167 -0.85966 0.78793 -0.89175 0.70169 -0.97859 1.05512 -2.71398 -0.69122 0.92021 -0.83136 -0.02995 2.25528 -1.65602 1.79143 -2.20653 0.16536 -0.94812 2.85316 0.75119 -1.04688 0.74024 2.84467 -0.73874 1.03923 1.00326 -0.80318 -0.05640 -1.67784 2.22689 1.77668 0.15524 -2.22321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.007813 0.001771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.904214e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 508.7866949146 24 24 24 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) -0.0237689044 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982657 0.000000 0.964862 1.559524 0.000000 4.400911 4.001727 5.332737 0.000000 3.296402 2.630720 4.033733 2.188941 0.000000 2.752406 1.792886 3.295380 3.403279 1.871244 0.000000 3.430550 2.451362 3.774649 4.197088 2.563562 0.964841 0.000000 2.813672 3.161870 3.534340 3.370247 3.125750 4.099181 4.990211 0.000000 3.120086 3.479067 3.941061 3.075904 3.425161 4.319042 5.266453 0.977231 0.000000 3.105646 2.266585 3.757548 3.116787 2.268001 0.983295 1.562142 4.352892 4.352199 0.000000 1.852360 2.310042 2.559779 3.648157 3.001367 3.538681 4.397869 0.977696 1.538281 3.852958 0.000000 4.823172 4.490644 5.778094 0.982128 3.055488 3.937030 4.727594 3.893613 3.370814 3.426826 4.159563 0.000000 4.519987 4.386546 5.483531 1.541024 3.402375 4.229981 5.112067 3.393060 2.692146 3.752363 3.707666 0.977893 0.000000 3.810378 3.331632 4.594881 1.838920 0.976689 2.830547 3.537321 2.818248 3.099606 3.116258 3.007683 2.809779 3.116860 0.000000 3.300023 3.064392 4.098583 2.146927 1.539918 3.124503 3.943940 1.846961 2.227693 3.431393 2.144915 3.005381 2.994783 0.981149 0.000000 4.043216 3.509789 4.816412 2.983103 3.400444 2.745977 3.298217 4.853692 4.479264 1.787790 4.524657 2.735495 3.004318 3.926421 4.162445 0.000000 4.272931 3.792753 5.146685 2.130862 3.103783 3.040382 3.715953 4.466284 4.020478 2.211621 4.334397 1.762597 2.143950 3.405003 3.663773 0.988560 0.000000 4.942862 4.373298 5.665185 3.632445 4.166550 3.430704 3.790513 5.801175 5.395896 2.450823 5.489422 3.260477 3.643354 4.691469 5.028554 0.964834 1.566861 0.000000 2.821431 3.055265 3.497760 4.141073 4.385257 3.819455 4.589256 3.873215 3.368070 3.342929 3.364393 3.939370 3.423462 4.755162 4.366349 2.813400 3.084702 3.539737 0.000000 1.859802 2.212529 2.525976 4.157210 3.942434 3.322243 4.093703 3.353295 3.076707 3.086442 2.665928 4.186204 3.721158 4.376415 3.920326 3.116156 3.406062 3.950424 0.978056 0.000000 3.104042 3.021766 3.841406 3.667232 3.978240 3.301429 4.027191 4.169568 3.689960 2.638223 3.701554 3.418965 3.116747 4.426673 4.237236 1.854732 2.248174 2.565150 0.977854 1.539822 0.000000 4.047469 4.326646 4.926768 3.106675 4.302470 4.891922 5.843177 2.829740 1.869692 4.533505 3.104701 2.813970 1.856218 4.070126 3.502204 3.902092 3.381650 4.658769 2.740233 3.037498 3.004855 0.000000 4.806546 5.182812 5.626861 3.954562 5.260407 5.829830 6.775679 3.527013 2.556597 5.438443 3.850795 3.548418 2.573599 4.985067 4.388301 4.658488 4.154639 5.334642 3.256087 3.670510 3.638768 0.964794 0.000000 3.491334 3.791504 4.337051 3.373408 4.259921 4.459860 5.379827 3.051260 2.216754 4.042905 3.007092 3.080542 2.246777 4.252948 3.725379 3.379456 3.094234 4.151555 1.766499 2.172981 2.143639 0.987490 1.564033 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9834,-1.9589,-1.0038;-1.6239,-1.3354,-.5956;-1.5072,-2.6558,-1.4174;.4455,1.1949,1.7128;-1.2992,-.127,1.7185;-2.3939,.0671,.2133;-3.3486,.2065,.215;1.0557,-2.0268,.9338;1.665,-1.3731,.5382;-1.994,.8653,-.1989;.3667,-2.1464,.2505;.9688,1.8561,1.2092;1.6169,1.3126,.7184;-.5604,-.2053,2.3525;.0147,-.8943,1.956;-.8416,2.0781,-.8293;-.1891,2.1387,-.0892;-1.0973,2.9825,-1.0475;.5052,.0741,-2.2733;-.0012,-.7016,-1.9596;.0128,.8374,-1.9113;2.4646,.06,-.3577;3.3622,.0742,-.7112;1.8569,.067,-1.136; 0.9202678 0.8970751 0.8586538 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= 272 RedAO= T EigKep= 3.31D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.848328311062 -611.848328311 1 6.097355531886e+02 -2.463895530880e+03 7.335402347765e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7321 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369293. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.44D+01 1.53D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 1.39D+00 2.02D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.45D-02 1.27D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.61D-05 5.04D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 5.13D-08 2.96D-05. 42 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 4.69D-11 6.30D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 3.31D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 405 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.032 0.182 87.794 0.351 -0.167 85.514 84.519 0.154 81.646 0.272 -0.044 78.463 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3345.100S Thu May 4 15:34:11 2023 -19.13210 -19.13046 -19.13029 -19.12752 -19.11634 -19.11429 -19.11334 -19.11224 -1.03073 -1.01997 -1.01906 -1.01152 -1.00743 -0.99937 -0.99834 -0.98820 -0.55130 -0.54343 -0.53937 -0.53216 -0.52338 -0.52116 -0.51962 -0.51899 -0.44346 -0.42108 -0.41634 -0.41061 -0.39418 -0.39029 -0.38772 -0.36834 -0.33421 -0.32898 -0.32689 -0.32599 -0.31863 -0.31846 -0.31535 -0.31105 0.00706 0.04544 0.04973 0.06147 0.07764 0.09334 0.09890 0.10723 0.10933 0.12039 0.13933 0.14578 0.15135 0.15494 0.15965 0.16646 0.16842 0.17854 0.19169 0.19510 0.20538 0.21919 0.22254 0.22372 0.23817 0.23967 0.24127 0.24946 0.25906 0.26334 0.26445 0.26623 0.27042 0.27875 0.28145 0.28377 0.28576 0.29467 0.30661 0.32848 0.34625 0.43344 0.44387 0.45677 0.46438 0.47494 0.48661 0.51337 0.52274 0.52838 0.54117 0.54809 0.55527 0.55937 0.57842 0.58455 0.59825 0.59885 0.62128 0.63844 0.65551 0.66065 0.66822 0.69251 0.92077 0.93461 0.94145 0.96156 0.97439 0.98325 1.00576 1.01452 1.02106 1.02943 1.03793 1.04037 1.05001 1.05090 1.05855 1.06710 1.07628 1.08261 1.09142 1.09910 1.11282 1.11938 1.12021 1.18569 1.20931 1.21678 1.27079 1.27795 1.28997 1.29678 1.30237 1.31060 1.32373 1.34826 1.35080 1.39145 1.39362 1.41771 1.41978 1.43093 1.45868 1.47322 1.48713 1.50076 1.51905 1.52888 1.54628 1.56467 1.57001 1.59005 1.60817 1.62253 1.63094 1.64269 1.69777 1.71907 1.72567 1.73594 1.76119 1.78089 1.78666 1.82859 1.83407 1.85020 2.04118 2.04624 2.05056 2.05851 2.18996 2.21227 2.21933 2.25808 2.32842 2.33774 2.34869 2.35707 2.37403 2.39822 2.41084 2.46750 2.52618 2.53861 2.54568 2.55199 2.66219 2.66950 2.67570 2.70075 2.71843 2.75109 2.75676 2.77749 2.78724 2.82888 2.84260 2.87194 3.06828 3.08028 3.08378 3.09710 3.10473 3.10840 3.11508 3.12758 3.14395 3.15463 3.15831 3.16368 3.17621 3.18602 3.19663 3.20627 3.28453 3.31443 3.32128 3.33934 3.35661 3.36292 3.37098 3.41207 3.68441 3.68996 3.70376 3.71550 3.72473 3.73319 3.74903 3.78699 3.90590 3.91362 3.91881 3.93010 3.93738 3.94590 3.95806 3.97096 5.00241 5.01370 5.02453 5.02556 5.03303 5.04557 5.05214 5.08060 5.35144 5.40226 5.41210 5.43376 5.46887 5.48124 5.48626 5.52661 5.64716 5.65776 5.66315 5.67889 5.69615 5.72436 5.74044 5.76192 49.91223 49.92016 49.92239 49.92342 49.92859 49.93319 49.94522 49.98012 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.752520 0.390912 0.361153 0.375990 0.379155 -0.746162 0.368594 -0.736672 0.376854 0.396019 0.368608 -0.757412 0.380732 -0.766623 0.368965 -0.772245 0.406554 0.360669 -0.721236 0.371157 0.370926 -0.772047 0.358370 0.390260 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O -0.000455 0.018451 0.008791 -0.000691 -0.018503 -0.005023 0.020847 -0.023417 0.00000 -2.08322434e+00 5.36196070e-01 -2.35149170e+00 9.00322280e+01 1.81800619e-01 8.77937628e+01 3.51046881e-01 -1.66882700e-01 8.55139360e+01 -16.5855 -0.0009 0.0005 0.0008 9.2275 16.6399 56.1782 62.0691 65.2701 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8483283 7.081E-10 1.58E-5 0.1967612 0.2163711 -611.6319572 -611.631013 -611.6968352 -11.6576083,15.6715117,-4.0139033,1.1675879,-8.0435258,0.72401 C01 [X(H16O8)] 1.8288999 1.9906998 1.6879226 -1.0045865 0.0587607 0.0182527 0.0919372 -0.8793825 -0.0534311 0.0216873 -0.0271739 -1.0761529 0.7189507 -0.2497601 -0.1960957 -0.23402 0.4468941 0.1446437 -0.2073029 0.1547483 0.5599294 0.3932533 -0.0095452 0.0153921 -0.0655024 0.2919919 0.0323953 0.0160849 -0.0026442 0.4148253 0.4030215 -0.0046918 0.0542728 0.0154808 0.6181877 -0.3025239 0.0186835 -0.2557503 0.7191505 0.4667298 0.1353364 0.1089019 0.1789531 0.6023313 0.132905 0.1449571 0.1398 0.5304898 -1.0473944 -0.0132584 0.0289573 -0.0147617 -0.9433978 0.0866822 0.0347072 0.1322867 -0.9841026 0.4219223 0.0044742 0.0043685 0.0021428 0.3450365 -0.0248482 0.0131933 -0.0891441 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0.0323199 -0.0154265 0.3413085 -1.0451673 -0.1497059 0.0306267 -0.1494129 -1.0166252 -0.0719857 0.0385083 -0.0563223 -1.0692155 0.3967541 0.0519253 -0.0278293 0.0224456 0.5125192 -0.1899324 0.002818 -0.2277704 0.7259387 0.6847511 -0.1332647 -0.1532716 -0.1066471 0.4416144 0.0970042 -0.1865988 0.1377068 0.5018331 -0.9708662 -0.1637461 0.0413254 -0.1242412 -1.0586508 -0.0603049 0.0448801 -0.0790704 -1.0263079 0.3387583 0.0809463 -0.0445373 0.0189882 0.3516452 0.0074926 -0.0413861 0.0428909 0.3989259 0.5874736 0.3381436 0.1028094 0.3554444 0.7624998 0.2121443 0.0970728 0.1935389 0.4903053 85.9057283|0.4769937|90.0166588|-0.8479453|0.134264|87.4175398 0.000004823 0.000005853 -0.000014858 0.000001811 -0.000008224 0.000003614 0.000000303 0.000014784 0.000009319 0.000002964 -0.000002461 -0.000013882 -0.000029286 0.000023718 0.000011806 -0.000007604 -0.000015543 -0.000001532 -0.000012823 0.000004666 0.000000554 -0.000007391 0.000017532 -0.000002463 0.000030287 -0.000018929 0.000023911 -0.000003325 0.000017280 -0.000012778 0.000013364 -0.000009019 0.000006283 0.000004520 0.000005249 -0.000018762 0.000015347 0.000002839 0.000052028 0.000022518 -0.000021918 -0.000020419 0.000004307 -0.000012971 -0.000002629 -0.000000143 0.000001303 0.000024985 -0.000026758 -0.000028763 -0.000018172 -0.000015978 0.000002498 0.000000071 -0.000002916 0.000010988 0.000001252 0.000005895 0.000017665 0.000006508 -0.000005904 -0.000000881 -0.000002935 -0.000007793 -0.000016689 -0.000049514 0.000023338 -0.000001705 0.000004247 -0.000009556 0.000012731 0.000013367 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8237,1.0158,-1.2033;1.1735,1.6469,-.8231;2.526,1.5502,-1.5934;-2.0867,-.4362,.1998;-1.44,1.352,-.8844;-.2004,2.3929,.0546;-.2586,3.3419,.2187;.1342,-.9595,-2.2806;.1617,-1.6026,-1.5453;-.2252,1.9535,.9339;.7985,-.2881,-2.028;-1.967,-.997,.9972;-1.2826,-1.6408,.7263;-1.9667,.6361,-1.2893;-1.2947,.073,-1.7296;-.2651,.7416,2.2477;-.9506,.1104,1.9178;-.5042,.9595,3.1567;1.9482,-.5796,1.1204;2.0499,-.0376,.3127;1.2699,-.1027,1.6388;.253,-2.4777,.1044;.5471,-3.3857,.2459;.9392,-1.8948,.51; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8237,1.0158,-1.2033;1.1735,1.6469,-.8231;2.526,1.5502,-1.5934;-2.0867,-.4362,.1998;-1.44,1.352,-.8844;-.2004,2.3929,.0546;-.2586,3.3419,.2187;.1342,-.9595,-2.2806;.1617,-1.6026,-1.5453;-.2252,1.9535,.9339;.7985,-.2881,-2.028;-1.967,-.997,.9972;-1.2826,-1.6408,.7263;-1.9667,.6361,-1.2893;-1.2947,.073,-1.7296;-.2651,.7416,2.2477;-.9506,.1104,1.9178;-.5042,.9595,3.1567;1.9482,-.5796,1.1204;2.0499,-.0376,.3127;1.2699,-.1027,1.6388;.253,-2.4777,.1044;.5471,-3.3857,.2459;.9392,-1.8948,.51; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-solo CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 280 A 272 A 272 416 280 40 40 508.7866949146 24 24 24 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) -0.0237689044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982657 0.000000 0.964862 1.559524 0.000000 4.400911 4.001727 5.332737 0.000000 3.296402 2.630720 4.033733 2.188941 0.000000 2.752406 1.792886 3.295380 3.403279 1.871244 0.000000 3.430550 2.451362 3.774649 4.197088 2.563562 0.964841 0.000000 2.813672 3.161870 3.534340 3.370247 3.125750 4.099181 4.990211 0.000000 3.120086 3.479067 3.941061 3.075904 3.425161 4.319042 5.266453 0.977231 0.000000 3.105646 2.266585 3.757548 3.116787 2.268001 0.983295 1.562142 4.352892 4.352199 0.000000 1.852360 2.310042 2.559779 3.648157 3.001367 3.538681 4.397869 0.977696 1.538281 3.852958 0.000000 4.823172 4.490644 5.778094 0.982128 3.055488 3.937030 4.727594 3.893613 3.370814 3.426826 4.159563 0.000000 4.519987 4.386546 5.483531 1.541024 3.402375 4.229981 5.112067 3.393060 2.692146 3.752363 3.707666 0.977893 0.000000 3.810378 3.331632 4.594881 1.838920 0.976689 2.830547 3.537321 2.818248 3.099606 3.116258 3.007683 2.809779 3.116860 0.000000 3.300023 3.064392 4.098583 2.146927 1.539918 3.124503 3.943940 1.846961 2.227693 3.431393 2.144915 3.005381 2.994783 0.981149 0.000000 4.043216 3.509789 4.816412 2.983103 3.400444 2.745977 3.298217 4.853692 4.479264 1.787790 4.524657 2.735495 3.004318 3.926421 4.162445 0.000000 4.272931 3.792753 5.146685 2.130862 3.103783 3.040382 3.715953 4.466284 4.020478 2.211621 4.334397 1.762597 2.143950 3.405003 3.663773 0.988560 0.000000 4.942862 4.373298 5.665185 3.632445 4.166550 3.430704 3.790513 5.801175 5.395896 2.450823 5.489422 3.260477 3.643354 4.691469 5.028554 0.964834 1.566861 0.000000 2.821431 3.055265 3.497760 4.141073 4.385257 3.819455 4.589256 3.873215 3.368070 3.342929 3.364393 3.939370 3.423462 4.755162 4.366349 2.813400 3.084702 3.539737 0.000000 1.859802 2.212529 2.525976 4.157210 3.942434 3.322243 4.093703 3.353295 3.076707 3.086442 2.665928 4.186204 3.721158 4.376415 3.920326 3.116156 3.406062 3.950424 0.978056 0.000000 3.104042 3.021766 3.841406 3.667232 3.978240 3.301429 4.027191 4.169568 3.689960 2.638223 3.701554 3.418965 3.116747 4.426673 4.237236 1.854732 2.248174 2.565150 0.977854 1.539822 0.000000 4.047469 4.326646 4.926768 3.106675 4.302470 4.891922 5.843177 2.829740 1.869692 4.533505 3.104701 2.813970 1.856218 4.070126 3.502204 3.902092 3.381650 4.658769 2.740233 3.037498 3.004855 0.000000 4.806546 5.182812 5.626861 3.954562 5.260407 5.829830 6.775679 3.527013 2.556597 5.438443 3.850795 3.548418 2.573599 4.985067 4.388301 4.658488 4.154639 5.334642 3.256087 3.670510 3.638768 0.964794 0.000000 3.491334 3.791504 4.337051 3.373408 4.259921 4.459860 5.379827 3.051260 2.216754 4.042905 3.007092 3.080542 2.246777 4.252948 3.725379 3.379456 3.094234 4.151555 1.766499 2.172981 2.143639 0.987490 1.564033 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9834,-1.9589,-1.0038;-1.6239,-1.3354,-.5956;-1.5072,-2.6558,-1.4174;.4455,1.1949,1.7128;-1.2992,-.127,1.7185;-2.3939,.0671,.2133;-3.3486,.2065,.215;1.0557,-2.0268,.9338;1.665,-1.3731,.5382;-1.994,.8653,-.1989;.3667,-2.1464,.2505;.9688,1.8561,1.2092;1.6169,1.3126,.7184;-.5604,-.2053,2.3525;.0147,-.8943,1.956;-.8416,2.0781,-.8293;-.1891,2.1387,-.0892;-1.0973,2.9825,-1.0475;.5052,.0741,-2.2733;-.0012,-.7016,-1.9596;.0128,.8374,-1.9113;2.4646,.06,-.3577;3.3622,.0742,-.7112;1.8569,.067,-1.136; 0.9202678 0.8970751 0.8586538 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= 272 RedAO= T EigKep= 3.31D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.848328311065 -611.848328311 1 6.097355586423e+02 -2.463895532436e+03 7.335402308790e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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. PT66.300S Thu May 4 15:34:19 2023 -19.13210 -19.13046 -19.13029 -19.12752 -19.11634 -19.11429 -19.11334 -19.11224 -1.03073 -1.01997 -1.01907 -1.01152 -1.00743 -0.99937 -0.99834 -0.98820 -0.55130 -0.54343 -0.53937 -0.53216 -0.52338 -0.52116 -0.51962 -0.51899 -0.44346 -0.42108 -0.41634 -0.41061 -0.39418 -0.39029 -0.38772 -0.36834 -0.33421 -0.32898 -0.32689 -0.32599 -0.31863 -0.31846 -0.31535 -0.31105 0.00706 0.04544 0.04973 0.06147 0.07764 0.09334 0.09890 0.10723 0.10933 0.12039 0.13933 0.14578 0.15135 0.15494 0.15965 0.16646 0.16842 0.17854 0.19169 0.19510 0.20538 0.21919 0.22254 0.22372 0.23817 0.23967 0.24127 0.24946 0.25906 0.26334 0.26445 0.26623 0.27042 0.27875 0.28145 0.28377 0.28576 0.29467 0.30661 0.32848 0.34625 0.43344 0.44387 0.45677 0.46438 0.47494 0.48661 0.51337 0.52274 0.52838 0.54117 0.54809 0.55527 0.55937 0.57842 0.58455 0.59825 0.59885 0.62128 0.63844 0.65551 0.66065 0.66822 0.69251 0.92077 0.93461 0.94145 0.96156 0.97439 0.98325 1.00576 1.01452 1.02106 1.02943 1.03793 1.04037 1.05001 1.05090 1.05855 1.06710 1.07628 1.08261 1.09142 1.09910 1.11282 1.11938 1.12021 1.18569 1.20931 1.21678 1.27079 1.27795 1.28997 1.29678 1.30237 1.31060 1.32373 1.34826 1.35080 1.39145 1.39362 1.41771 1.41978 1.43093 1.45868 1.47322 1.48713 1.50076 1.51905 1.52888 1.54628 1.56467 1.57001 1.59005 1.60817 1.62253 1.63094 1.64269 1.69777 1.71907 1.72567 1.73594 1.76119 1.78089 1.78666 1.82859 1.83407 1.85020 2.04118 2.04624 2.05056 2.05851 2.18996 2.21227 2.21933 2.25808 2.32842 2.33774 2.34869 2.35707 2.37403 2.39822 2.41084 2.46750 2.52618 2.53861 2.54568 2.55199 2.66219 2.66950 2.67570 2.70075 2.71843 2.75109 2.75676 2.77749 2.78724 2.82888 2.84260 2.87194 3.06828 3.08028 3.08378 3.09710 3.10473 3.10840 3.11508 3.12758 3.14395 3.15463 3.15831 3.16368 3.17621 3.18602 3.19663 3.20627 3.28453 3.31443 3.32128 3.33934 3.35661 3.36292 3.37098 3.41207 3.68441 3.68996 3.70376 3.71550 3.72473 3.73319 3.74903 3.78699 3.90590 3.91362 3.91881 3.93010 3.93738 3.94590 3.95806 3.97096 5.00241 5.01370 5.02453 5.02556 5.03303 5.04557 5.05214 5.08060 5.35144 5.40226 5.41210 5.43376 5.46887 5.48124 5.48626 5.52661 5.64716 5.65776 5.66315 5.67889 5.69615 5.72436 5.74044 5.76192 49.91223 49.92016 49.92239 49.92342 49.92859 49.93319 49.94522 49.98012 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.752520 0.390912 0.361153 0.375990 0.379155 -0.746162 0.368594 -0.736672 0.376854 0.396019 0.368608 -0.757412 0.380732 -0.766623 0.368965 -0.772245 0.406554 0.360669 -0.721236 0.371157 0.370927 -0.772047 0.358370 0.390260 -0.00000 -5.2950 1.3629 -5.9769 8.1005 -32.4070 -52.1808 -76.0279 0.6207 0.4569 1.5646 21.1316 1.3578 -22.4893 0.6207 0.4569 1.5646 -19.5228 19.6988 -19.6577 -46.5206 2.4814 -22.1408 -6.8143 -3.1943 -45.0597 -5.1857 -381.1821 -621.8827 -863.7057 1.4323 -45.1250 8.5762 -1.1217 41.5832 14.5740 -225.2745 -229.7491 -226.7555 8.8838 7.2027 1.0096 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-251 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF5water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8483283 RMSD=9.010e-10 Dipole=1.8288999,1.9906999,1.6879227 Quadrupole=-11.657609,15.6715125,-4.0139034,1.1675885,-8.0435265,0.7240096 PG=C01 [X(H16O8)] 0 1.8237037013 1.0158052967 -1.2033007987 0 1.1734603488 1.6468653905 -0.8230894222 0 2.5260337486 1.5501718383 -1.59335675 0 -2.0866680975 -0.4361611033 0.1998383111 0 -1.4399656845 1.3520265828 -0.8844232834 0 -0.2004324178 2.3928555525 0.0546112524 0 -0.2586264817 3.3418613527 0.2186831333 0 0.1341925914 -0.9594850916 -2.280580565 0 0.1617296884 -1.6025590999 -1.5452723211 0 -0.225202843 1.9534860952 0.9339342984 0 0.7984758996 -0.2880707023 -2.0279551161 0 -1.9670228813 -0.9969709572 0.9971799619 0 -1.2826481783 -1.6408037491 0.7262822146 0 -1.9667346451 0.6361154472 -1.289276923 0 -1.2946737165 0.0730079895 -1.7296145457 0 -0.2651024208 0.7416029426 2.2476848093 0 -0.9506434558 0.1103766144 1.9177787251 0 -0.5042463255 0.9594509132 3.156671868 0 1.9482368945 -0.5796068416 1.1204084804 0 2.0498508215 -0.0375628106 0.3126603364 0 1.2699494523 -0.1027115876 1.6387678469 0 0.253042229 -2.4777485601 0.104410415 0 0.5471021668 -3.3856858086 0.2458551791 0 0.9392201957 -1.894821411 0.5099865369 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8237,1.0158,-1.2033;1.1735,1.6469,-.8231;2.526,1.5502,-1.5934;-2.0867,-.4362,.1998;-1.44,1.352,-.8844;-.2004,2.3929,.0546;-.2586,3.3419,.2187;.1342,-.9595,-2.2806;.1617,-1.6026,-1.5453;-.2252,1.9535,.9339;.7985,-.2881,-2.028;-1.967,-.997,.9972;-1.2826,-1.6408,.7263;-1.9667,.6361,-1.2893;-1.2947,.073,-1.7296;-.2651,.7416,2.2477;-.9506,.1104,1.9178;-.5042,.9595,3.1567;1.9482,-.5796,1.1204;2.0499,-.0376,.3127;1.2699,-.1027,1.6388;.253,-2.4777,.1044;.5471,-3.3857,.2459;.9392,-1.8948,.51; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-solo CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 280 A 272 A 272 416 280 40 40 508.7866949146 24 24 24 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) -0.0237689044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982657 0.000000 0.964862 1.559524 0.000000 4.400911 4.001727 5.332737 0.000000 3.296402 2.630720 4.033733 2.188941 0.000000 2.752406 1.792886 3.295380 3.403279 1.871244 0.000000 3.430550 2.451362 3.774649 4.197088 2.563562 0.964841 0.000000 2.813672 3.161870 3.534340 3.370247 3.125750 4.099181 4.990211 0.000000 3.120086 3.479067 3.941061 3.075904 3.425161 4.319042 5.266453 0.977231 0.000000 3.105646 2.266585 3.757548 3.116787 2.268001 0.983295 1.562142 4.352892 4.352199 0.000000 1.852360 2.310042 2.559779 3.648157 3.001367 3.538681 4.397869 0.977696 1.538281 3.852958 0.000000 4.823172 4.490644 5.778094 0.982128 3.055488 3.937030 4.727594 3.893613 3.370814 3.426826 4.159563 0.000000 4.519987 4.386546 5.483531 1.541024 3.402375 4.229981 5.112067 3.393060 2.692146 3.752363 3.707666 0.977893 0.000000 3.810378 3.331632 4.594881 1.838920 0.976689 2.830547 3.537321 2.818248 3.099606 3.116258 3.007683 2.809779 3.116860 0.000000 3.300023 3.064392 4.098583 2.146927 1.539918 3.124503 3.943940 1.846961 2.227693 3.431393 2.144915 3.005381 2.994783 0.981149 0.000000 4.043216 3.509789 4.816412 2.983103 3.400444 2.745977 3.298217 4.853692 4.479264 1.787790 4.524657 2.735495 3.004318 3.926421 4.162445 0.000000 4.272931 3.792753 5.146685 2.130862 3.103783 3.040382 3.715953 4.466284 4.020478 2.211621 4.334397 1.762597 2.143950 3.405003 3.663773 0.988560 0.000000 4.942862 4.373298 5.665185 3.632445 4.166550 3.430704 3.790513 5.801175 5.395896 2.450823 5.489422 3.260477 3.643354 4.691469 5.028554 0.964834 1.566861 0.000000 2.821431 3.055265 3.497760 4.141073 4.385257 3.819455 4.589256 3.873215 3.368070 3.342929 3.364393 3.939370 3.423462 4.755162 4.366349 2.813400 3.084702 3.539737 0.000000 1.859802 2.212529 2.525976 4.157210 3.942434 3.322243 4.093703 3.353295 3.076707 3.086442 2.665928 4.186204 3.721158 4.376415 3.920326 3.116156 3.406062 3.950424 0.978056 0.000000 3.104042 3.021766 3.841406 3.667232 3.978240 3.301429 4.027191 4.169568 3.689960 2.638223 3.701554 3.418965 3.116747 4.426673 4.237236 1.854732 2.248174 2.565150 0.977854 1.539822 0.000000 4.047469 4.326646 4.926768 3.106675 4.302470 4.891922 5.843177 2.829740 1.869692 4.533505 3.104701 2.813970 1.856218 4.070126 3.502204 3.902092 3.381650 4.658769 2.740233 3.037498 3.004855 0.000000 4.806546 5.182812 5.626861 3.954562 5.260407 5.829830 6.775679 3.527013 2.556597 5.438443 3.850795 3.548418 2.573599 4.985067 4.388301 4.658488 4.154639 5.334642 3.256087 3.670510 3.638768 0.964794 0.000000 3.491334 3.791504 4.337051 3.373408 4.259921 4.459860 5.379827 3.051260 2.216754 4.042905 3.007092 3.080542 2.246777 4.252948 3.725379 3.379456 3.094234 4.151555 1.766499 2.172981 2.143639 0.987490 1.564033 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9834,-1.9589,-1.0038;-1.6239,-1.3354,-.5956;-1.5072,-2.6558,-1.4174;.4455,1.1949,1.7128;-1.2992,-.127,1.7185;-2.3939,.0671,.2133;-3.3486,.2065,.215;1.0557,-2.0268,.9338;1.665,-1.3731,.5382;-1.994,.8653,-.1989;.3667,-2.1464,.2505;.9688,1.8561,1.2092;1.6169,1.3126,.7184;-.5604,-.2053,2.3525;.0147,-.8943,1.956;-.8416,2.0781,-.8293;-.1891,2.1387,-.0892;-1.0973,2.9825,-1.0475;.5052,.0741,-2.2733;-.0012,-.7016,-1.9596;.0128,.8374,-1.9113;2.4646,.06,-.3577;3.3622,.0742,-.7112;1.8569,.067,-1.136; 0.9202678 0.8970751 0.8586538 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= 272 RedAO= T EigKep= 3.31D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.848328311065 -611.848328311 1 6.097355586423e+02 -2.463895532436e+03 7.335402308790e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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 7.8144 158.66 0.0420 0.000 40 41 0.69258 -611.561152898 2 Singlet-A 7.9036 156.87 0.0228 0.000 39 41 0.67569 3 Singlet-A 7.9551 155.86 0.0242 0.000 37 41 0.65406 38 41 -0.20459 4 Singlet-A 7.9892 155.19 0.0653 0.000 37 41 0.19348 38 41 0.65457 5 Singlet-A 8.0939 153.18 0.0323 0.000 35 41 -0.14372 36 41 0.65619 36 42 -0.11384 6 Singlet-A 8.1724 151.71 0.0344 0.000 34 41 0.56513 35 41 0.37129 7 Singlet-A 8.1923 151.34 0.1178 0.000 34 41 -0.36751 35 41 0.53765 35 42 0.16815 36 41 0.15546 8 Singlet-A 8.3396 148.67 0.1748 0.000 33 41 0.67257 33 42 -0.10374 34 43 0.10842 9 Singlet-A 8.9384 138.71 0.0042 0.000 39 42 0.14892 40 42 0.66176 10 Singlet-A 9.0301 137.30 0.0006 0.000 35 42 -0.18479 38 42 -0.13565 39 42 0.60997 40 42 -0.18559 11 Singlet-A 9.0676 136.73 0.0014 0.000 35 41 0.11147 35 42 -0.25691 38 42 -0.40704 39 42 -0.20158 40 43 0.41147 12 Singlet-A 9.0776 136.58 0.0240 0.000 35 42 0.17297 37 42 -0.12657 38 42 0.32244 39 42 0.17133 40 43 0.51589 13 Singlet-A 9.1045 136.18 0.0469 0.000 32 41 0.10495 37 42 0.66257 14 Singlet-A 9.1681 135.23 0.0095 0.000 34 43 -0.23436 36 41 -0.11320 36 42 -0.22556 36 43 0.11364 37 43 0.54698 15 Singlet-A 9.1799 135.06 0.0289 0.000 35 42 0.14144 38 42 -0.10635 38 43 0.21975 39 43 0.60314 16 Singlet-A 9.1989 134.78 0.0206 0.000 35 42 0.42367 38 42 -0.31448 38 43 -0.13775 39 43 -0.15410 40 44 -0.33878 17 Singlet-A 9.2219 134.45 0.0584 0.000 32 41 -0.13375 35 42 0.25232 36 43 0.13164 37 43 -0.11401 38 42 -0.20234 39 44 -0.12606 40 44 0.51428 40 45 -0.11670 18 Singlet-A 9.2369 134.23 0.0046 0.000 32 41 0.10640 33 43 0.11546 34 42 -0.10514 36 42 0.38225 36 43 -0.29354 37 43 0.33737 38 42 -0.10088 38 43 0.13740 19 Singlet-A 9.2551 133.96 0.0205 0.000 32 41 -0.19606 33 42 0.14247 33 45 0.10458 34 43 0.20087 36 42 0.34903 36 43 0.30791 37 43 0.11547 38 43 -0.22380 39 43 0.10021 20 Singlet-A 9.2642 133.83 0.0159 0.000 32 41 0.14293 33 43 -0.12092 34 41 0.10202 34 42 0.16299 34 43 0.16350 36 43 0.27774 38 43 0.49753 39 43 -0.16564 PT3132.200S Thu May 4 15:40:52 2023 -19.13210 -19.13046 -19.13029 -19.12752 -19.11634 -19.11429 -19.11334 -19.11224 -1.03073 -1.01997 -1.01907 -1.01152 -1.00743 -0.99937 -0.99834 -0.98820 -0.55130 -0.54343 -0.53937 -0.53216 -0.52338 -0.52116 -0.51962 -0.51899 -0.44346 -0.42108 -0.41634 -0.41061 -0.39418 -0.39029 -0.38772 -0.36834 -0.33421 -0.32898 -0.32689 -0.32599 -0.31863 -0.31846 -0.31535 -0.31105 0.00706 0.04544 0.04973 0.06147 0.07764 0.09334 0.09890 0.10723 0.10933 0.12039 0.13933 0.14578 0.15135 0.15494 0.15965 0.16646 0.16842 0.17854 0.19169 0.19510 0.20538 0.21919 0.22254 0.22372 0.23817 0.23967 0.24127 0.24946 0.25906 0.26334 0.26445 0.26623 0.27042 0.27875 0.28145 0.28377 0.28576 0.29467 0.30661 0.32848 0.34625 0.43344 0.44387 0.45677 0.46438 0.47494 0.48661 0.51337 0.52274 0.52838 0.54117 0.54809 0.55527 0.55937 0.57842 0.58455 0.59825 0.59885 0.62128 0.63844 0.65551 0.66065 0.66822 0.69251 0.92077 0.93461 0.94145 0.96156 0.97439 0.98325 1.00576 1.01452 1.02106 1.02943 1.03793 1.04037 1.05001 1.05090 1.05855 1.06710 1.07628 1.08261 1.09142 1.09910 1.11282 1.11938 1.12021 1.18569 1.20931 1.21678 1.27079 1.27795 1.28997 1.29678 1.30237 1.31060 1.32373 1.34826 1.35080 1.39145 1.39362 1.41771 1.41978 1.43093 1.45868 1.47322 1.48713 1.50076 1.51905 1.52888 1.54628 1.56467 1.57001 1.59005 1.60817 1.62253 1.63094 1.64269 1.69777 1.71907 1.72567 1.73594 1.76119 1.78089 1.78666 1.82859 1.83407 1.85020 2.04118 2.04624 2.05056 2.05851 2.18996 2.21227 2.21933 2.25808 2.32842 2.33774 2.34869 2.35707 2.37403 2.39822 2.41084 2.46750 2.52618 2.53861 2.54568 2.55199 2.66219 2.66950 2.67570 2.70075 2.71843 2.75109 2.75676 2.77749 2.78724 2.82888 2.84260 2.87194 3.06828 3.08028 3.08378 3.09710 3.10473 3.10840 3.11508 3.12758 3.14395 3.15463 3.15831 3.16368 3.17621 3.18602 3.19663 3.20627 3.28453 3.31443 3.32128 3.33934 3.35661 3.36292 3.37098 3.41207 3.68441 3.68996 3.70376 3.71550 3.72473 3.73319 3.74903 3.78699 3.90590 3.91362 3.91881 3.93010 3.93738 3.94590 3.95806 3.97096 5.00241 5.01370 5.02453 5.02556 5.03303 5.04557 5.05214 5.08060 5.35144 5.40226 5.41210 5.43376 5.46887 5.48124 5.48626 5.52661 5.64716 5.65776 5.66315 5.67889 5.69615 5.72436 5.74044 5.76192 49.91223 49.92016 49.92239 49.92342 49.92859 49.93319 49.94522 49.98012 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.752520 0.390912 0.361153 0.375990 0.379155 -0.746162 0.368594 -0.736672 0.376854 0.396019 0.368608 -0.757412 0.380732 -0.766623 0.368965 -0.772245 0.406554 0.360669 -0.721236 0.371157 0.370927 -0.772047 0.358370 0.390260 -0.00000 -5.2950 1.3629 -5.9769 8.1005 -32.4070 -52.1808 -76.0279 0.6207 0.4569 1.5646 21.1316 1.3578 -22.4893 0.6207 0.4569 1.5646 -19.5228 19.6988 -19.6577 -46.5206 2.4814 -22.1408 -6.8143 -3.1943 -45.0597 -5.1857 -381.1821 -621.8827 -863.7057 1.4323 -45.1250 8.5762 -1.1217 41.5832 14.5740 -225.2745 -229.7491 -226.7555 8.8838 7.2027 1.0096 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-251 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8483283 RMSD=9.010e-10 PG=C01 [X(H16O8)] 0 1.8237037013 1.0158052967 -1.2033007987 0 1.1734603488 1.6468653905 -0.8230894222 0 2.5260337486 1.5501718383 -1.59335675 0 -2.0866680975 -0.4361611033 0.1998383111 0 -1.4399656845 1.3520265828 -0.8844232834 0 -0.2004324178 2.3928555525 0.0546112524 0 -0.2586264817 3.3418613527 0.2186831333 0 0.1341925914 -0.9594850916 -2.280580565 0 0.1617296884 -1.6025590999 -1.5452723211 0 -0.225202843 1.9534860952 0.9339342984 0 0.7984758996 -0.2880707023 -2.0279551161 0 -1.9670228813 -0.9969709572 0.9971799619 0 -1.2826481783 -1.6408037491 0.7262822146 0 -1.9667346451 0.6361154472 -1.289276923 0 -1.2946737165 0.0730079895 -1.7296145457 0 -0.2651024208 0.7416029426 2.2476848093 0 -0.9506434558 0.1103766144 1.9177787251 0 -0.5042463255 0.9594509132 3.156671868 0 1.9482368945 -0.5796068416 1.1204084804 0 2.0498508215 -0.0375628106 0.3126603364 0 1.2699494523 -0.1027115876 1.6387678469 0 0.253042229 -2.4777485601 0.104410415 0 0.5471021668 -3.3856858086 0.2458551791 0 0.9392201957 -1.894821411 0.5099865369 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8237,1.0158,-1.2033;1.1735,1.6469,-.8231;2.526,1.5502,-1.5934;-2.0867,-.4362,.1998;-1.44,1.352,-.8844;-.2004,2.3929,.0546;-.2586,3.3419,.2187;.1342,-.9595,-2.2806;.1617,-1.6026,-1.5453;-.2252,1.9535,.9339;.7985,-.2881,-2.028;-1.967,-.997,.9972;-1.2826,-1.6408,.7263;-1.9667,.6361,-1.2893;-1.2947,.073,-1.7296;-.2651,.7416,2.2477;-.9506,.1104,1.9178;-.5042,.9595,3.1567;1.9482,-.5796,1.1204;2.0499,-.0376,.3127;1.2699,-.1027,1.6388;.253,-2.4777,.1044;.5471,-3.3857,.2459;.9392,-1.8948,.51; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-solo CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 504 A 456 A 456 640 504 40 40 508.7866949146 24 24 24 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) -0.0237689044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982657 0.000000 0.964862 1.559524 0.000000 4.400911 4.001727 5.332737 0.000000 3.296402 2.630720 4.033733 2.188941 0.000000 2.752406 1.792886 3.295380 3.403279 1.871244 0.000000 3.430550 2.451362 3.774649 4.197088 2.563562 0.964841 0.000000 2.813672 3.161870 3.534340 3.370247 3.125750 4.099181 4.990211 0.000000 3.120086 3.479067 3.941061 3.075904 3.425161 4.319042 5.266453 0.977231 0.000000 3.105646 2.266585 3.757548 3.116787 2.268001 0.983295 1.562142 4.352892 4.352199 0.000000 1.852360 2.310042 2.559779 3.648157 3.001367 3.538681 4.397869 0.977696 1.538281 3.852958 0.000000 4.823172 4.490644 5.778094 0.982128 3.055488 3.937030 4.727594 3.893613 3.370814 3.426826 4.159563 0.000000 4.519987 4.386546 5.483531 1.541024 3.402375 4.229981 5.112067 3.393060 2.692146 3.752363 3.707666 0.977893 0.000000 3.810378 3.331632 4.594881 1.838920 0.976689 2.830547 3.537321 2.818248 3.099606 3.116258 3.007683 2.809779 3.116860 0.000000 3.300023 3.064392 4.098583 2.146927 1.539918 3.124503 3.943940 1.846961 2.227693 3.431393 2.144915 3.005381 2.994783 0.981149 0.000000 4.043216 3.509789 4.816412 2.983103 3.400444 2.745977 3.298217 4.853692 4.479264 1.787790 4.524657 2.735495 3.004318 3.926421 4.162445 0.000000 4.272931 3.792753 5.146685 2.130862 3.103783 3.040382 3.715953 4.466284 4.020478 2.211621 4.334397 1.762597 2.143950 3.405003 3.663773 0.988560 0.000000 4.942862 4.373298 5.665185 3.632445 4.166550 3.430704 3.790513 5.801175 5.395896 2.450823 5.489422 3.260477 3.643354 4.691469 5.028554 0.964834 1.566861 0.000000 2.821431 3.055265 3.497760 4.141073 4.385257 3.819455 4.589256 3.873215 3.368070 3.342929 3.364393 3.939370 3.423462 4.755162 4.366349 2.813400 3.084702 3.539737 0.000000 1.859802 2.212529 2.525976 4.157210 3.942434 3.322243 4.093703 3.353295 3.076707 3.086442 2.665928 4.186204 3.721158 4.376415 3.920326 3.116156 3.406062 3.950424 0.978056 0.000000 3.104042 3.021766 3.841406 3.667232 3.978240 3.301429 4.027191 4.169568 3.689960 2.638223 3.701554 3.418965 3.116747 4.426673 4.237236 1.854732 2.248174 2.565150 0.977854 1.539822 0.000000 4.047469 4.326646 4.926768 3.106675 4.302470 4.891922 5.843177 2.829740 1.869692 4.533505 3.104701 2.813970 1.856218 4.070126 3.502204 3.902092 3.381650 4.658769 2.740233 3.037498 3.004855 0.000000 4.806546 5.182812 5.626861 3.954562 5.260407 5.829830 6.775679 3.527013 2.556597 5.438443 3.850795 3.548418 2.573599 4.985067 4.388301 4.658488 4.154639 5.334642 3.256087 3.670510 3.638768 0.964794 0.000000 3.491334 3.791504 4.337051 3.373408 4.259921 4.459860 5.379827 3.051260 2.216754 4.042905 3.007092 3.080542 2.246777 4.252948 3.725379 3.379456 3.094234 4.151555 1.766499 2.172981 2.143639 0.987490 1.564033 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9834,-1.9589,-1.0038;-1.6239,-1.3354,-.5956;-1.5072,-2.6558,-1.4174;.4455,1.1949,1.7128;-1.2992,-.127,1.7185;-2.3939,.0671,.2133;-3.3486,.2065,.215;1.0557,-2.0268,.9338;1.665,-1.3731,.5382;-1.994,.8653,-.1989;.3667,-2.1464,.2505;.9688,1.8561,1.2092;1.6169,1.3126,.7184;-.5604,-.2053,2.3525;.0147,-.8943,1.956;-.8416,2.0781,-.8293;-.1891,2.1387,-.0892;-1.0973,2.9825,-1.0475;.5052,.0741,-2.2733;-.0012,-.7016,-1.9596;.0128,.8374,-1.9113;2.4646,.06,-.3577;3.3622,.0742,-.7112;1.8569,.067,-1.136; 0.9202678 0.8970751 0.8586538 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= 456 RedAO= T EigKep= 2.01D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 498 498 498 498 498 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.854612797753 -611.869721398111 -0.015108600358 -611.869787635489 -0.000066237378 -611.869799347335 -0.000011711846 -611.869805504562 -0.000006157227 -611.869805560522 -0.000000055960 -611.869805564647 -0.000000004125 -611.869805565211 -0.000000000564 -611.869805565 8 6.096809954123e+02 -2.464078921186e+03 7.337567056046e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 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. PT965.100S Thu May 4 15:42:53 2023 -19.13188 -19.13023 -19.12993 -19.12714 -19.11627 -19.11407 -19.11330 -19.11206 -1.02981 -1.01903 -1.01815 -1.01056 -1.00634 -0.99825 -0.99724 -0.98704 -0.55031 -0.54238 -0.53823 -0.53114 -0.52234 -0.52012 -0.51847 -0.51782 -0.44351 -0.42112 -0.41639 -0.41076 -0.39436 -0.39041 -0.38783 -0.36856 -0.33448 -0.32920 -0.32710 -0.32623 -0.31886 -0.31863 -0.31561 -0.31126 0.00589 0.04342 0.04774 0.06019 0.07553 0.09180 0.09740 0.10683 0.10901 0.11967 0.13770 0.14417 0.14909 0.15352 0.15807 0.16461 0.16608 0.17685 0.18992 0.19326 0.20335 0.21542 0.21848 0.21946 0.23327 0.23695 0.23721 0.24596 0.25668 0.26058 0.26214 0.26479 0.26684 0.27266 0.27926 0.28158 0.28235 0.29086 0.30014 0.31698 0.33760 0.39908 0.40728 0.43445 0.43557 0.44909 0.46412 0.47786 0.49193 0.49693 0.50490 0.50998 0.51255 0.51521 0.52533 0.53855 0.54633 0.55607 0.56489 0.56968 0.57428 0.58860 0.60192 0.60869 0.63250 0.64726 0.65100 0.65522 0.65935 0.68998 0.69657 0.70080 0.70470 0.70957 0.71291 0.78117 0.79508 0.79958 0.81024 0.83428 0.83884 0.84655 0.85285 0.85445 0.86105 0.87047 0.87944 0.88778 0.89680 0.90861 0.91139 0.91816 0.92380 0.93743 0.94470 0.95746 0.96520 0.96818 0.97311 0.98098 0.98636 0.99870 1.00111 1.01266 1.01826 1.02357 1.02997 1.04365 1.05401 1.06898 1.07536 1.08337 1.09190 1.10637 1.11151 1.13516 1.15218 1.15613 1.16897 1.17122 1.17852 1.19352 1.19527 1.20852 1.21105 1.22969 1.23207 1.25309 1.26298 1.28249 1.29509 1.29745 1.31006 1.32691 1.34485 1.35279 1.35867 1.38696 1.39853 1.40948 1.42362 1.43553 1.44599 1.45668 1.46172 1.47679 1.48497 1.51018 1.51249 1.52325 1.53562 1.54769 1.56962 1.57725 1.57925 1.60005 1.66232 1.70306 1.71781 1.72921 1.73486 1.74575 1.76078 1.78567 1.80749 1.86681 1.89721 1.92691 2.01607 2.03101 2.05646 2.08518 2.09213 2.10872 2.15726 2.17900 2.20674 2.22237 2.23925 2.27435 2.28335 2.30969 2.31807 2.33316 2.70348 2.71460 2.72311 2.72854 2.74106 2.74612 2.76719 2.78132 2.79604 2.85736 2.87464 2.88058 2.97362 2.99079 3.00425 3.04552 3.06753 3.10452 3.16031 3.17721 3.18596 3.19781 3.20776 3.22309 3.24458 3.24991 3.26108 3.28063 3.31516 3.32276 3.35867 3.36636 3.38124 3.39218 3.40199 3.41189 3.41613 3.43017 3.43722 3.45320 3.45855 3.46317 3.46994 3.48234 3.49084 3.49825 3.50738 3.51315 3.53354 3.53630 3.54554 3.55064 3.56783 3.58340 3.59635 3.62143 3.79289 3.81972 3.83696 3.87977 3.92095 3.94099 3.96332 3.97623 4.01696 4.04640 4.05573 4.07335 4.10919 4.13287 4.15459 4.15916 4.16806 4.18109 4.18932 4.19742 4.21505 4.22600 4.24902 4.25757 4.33110 4.34550 4.35236 4.35891 4.38038 4.40431 4.42251 4.42577 4.63152 4.64460 4.65341 4.65895 4.73943 4.75632 4.76364 4.77628 4.83160 4.85093 4.85463 4.86503 4.88560 4.89612 4.90353 4.91183 5.02780 5.03129 5.04040 5.05144 5.15116 5.17031 5.17752 5.18477 5.18956 5.20957 5.21466 5.22248 5.24089 5.25402 5.25856 5.26997 5.27824 5.28629 5.29723 5.30292 5.31914 5.33482 5.33898 5.36782 5.36956 5.37589 5.38266 5.39419 5.40761 5.41033 5.42559 5.43423 5.43790 5.44952 5.45555 5.47460 5.49991 5.52551 5.53551 5.54247 5.55583 5.56885 5.59419 5.60235 5.60403 5.60965 5.62303 5.62443 5.64971 5.66714 5.68997 5.69786 5.74995 5.76202 5.76881 5.78289 5.79160 5.80092 5.82698 5.84090 5.86050 5.89506 5.91155 5.92738 6.95374 6.95789 6.97735 6.98596 6.99370 7.00095 7.01756 7.02027 7.03706 7.05559 7.05954 7.07341 7.11109 7.11422 7.12400 7.19668 14.36359 14.36412 14.36776 14.36888 14.37819 14.38145 14.38282 14.39155 14.39594 14.39894 14.40215 14.40787 14.43005 14.43727 14.44469 14.45879 14.46226 14.47099 14.48233 14.48675 14.49312 14.50412 14.51279 14.51592 14.66340 14.67450 14.67860 14.68558 14.70153 14.70482 14.70767 14.71390 15.05875 15.06205 15.06748 15.07057 15.08368 15.08694 15.08993 15.09332 50.02019 50.03028 50.03736 50.04393 50.07410 50.07901 50.08709 50.10747 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.726813 0.421544 0.319901 0.411382 0.388429 -0.727082 0.323932 -0.794811 0.387867 0.426265 0.390854 -0.824490 0.391431 -0.817836 0.408367 -0.755155 0.455071 0.319362 -0.800540 0.395709 0.391276 -0.747320 0.319282 0.443376 -0.00000 -5.1185 1.3430 -5.7601 7.8219 -32.4170 -51.5340 -74.6154 0.5824 0.4498 1.5233 20.4385 1.3215 -21.7599 0.5824 0.4498 1.5233 -18.7535 19.3540 -18.5161 -45.2118 2.4682 -21.3266 -6.2906 -3.1088 -43.7023 -5.1718 -381.1940 -614.8604 -847.0578 1.5758 -44.5815 8.3950 -0.8209 38.6674 14.2986 -224.4854 -228.6699 -223.4529 8.2303 9.3240 0.4630 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-251 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8698056 RMSD=7.440e-09 Dipole=1.7570588,1.9242168,1.6371676 Quadrupole=-11.2723279,15.156212,-3.8838842,1.1284351,-7.7887555,0.7149094 PG=C01 [X(H16O8)] 0 1.8237037013 1.0158052967 -1.2033007987 0 1.1734603488 1.6468653905 -0.8230894222 0 2.5260337486 1.5501718383 -1.59335675 0 -2.0866680975 -0.4361611033 0.1998383111 0 -1.4399656845 1.3520265828 -0.8844232834 0 -0.2004324178 2.3928555525 0.0546112524 0 -0.2586264817 3.3418613527 0.2186831333 0 0.1341925914 -0.9594850916 -2.280580565 0 0.1617296884 -1.6025590999 -1.5452723211 0 -0.225202843 1.9534860952 0.9339342984 0 0.7984758996 -0.2880707023 -2.0279551161 0 -1.9670228813 -0.9969709572 0.9971799619 0 -1.2826481783 -1.6408037491 0.7262822146 0 -1.9667346451 0.6361154472 -1.289276923 0 -1.2946737165 0.0730079895 -1.7296145457 0 -0.2651024208 0.7416029426 2.2476848093 0 -0.9506434558 0.1103766144 1.9177787251 0 -0.5042463255 0.9594509132 3.156671868 0 1.9482368945 -0.5796068416 1.1204084804 0 2.0498508215 -0.0375628106 0.3126603364 0 1.2699494523 -0.1027115876 1.6387678469 0 0.253042229 -2.4777485601 0.104410415 0 0.5471021668 -3.3856858086 0.2458551791 0 0.9392201957 -1.894821411 0.5099865369