Gaussian 16 GINC-CIBELES2-218 LAMSABHI Optimization 8h2O-solo CONF14 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:-2.6914,-.952,-1.2186;-2.1136,-1.6146,-1.6115;-2.5122,-1.0193,-.2563;2.6998,.8209,.1822;-1.339,1.7886,-2.23;1.6787,.889,1.6264;.7829,1.2762,1.4782;-1.8902,-.9243,1.3889;-.9832,-1.2826,1.2244;2.0131,1.2929,2.4328;-2.2757,-1.4817,2.0721;3.1852,.6663,-.6546;3.8167,-.0268,-.4398;-1.0359,1.1806,-1.5484;-1.721,.4752,-1.4935;-.8435,1.758,1.1727;-1.3003,.949,1.4554;-.8984,1.7104,.1985;1.0451,-.7779,-1.7415;1.8416,-.2901,-1.4511;.3577,-.0925,-1.7877;.6228,-1.7087,.8357;1.0804,-.9814,1.2855;.7147,-1.4748,-.1137; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083829/Gau-26449.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083829/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF1 #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 CONF14 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 1 1 1 3 4 4 5 6 6 7 8 8 8 9 12 12 14 14 14 16 16 19 19 19 22 22 2 3 15 8 6 12 14 7 10 16 9 11 17 22 13 20 15 18 21 17 18 20 21 24 23 24 0.9629 0.9812 1.7477 1.7614 1.77 0.9797 0.9624 0.9871 0.9619 1.7235 0.9889 0.9623 1.9651 1.7065 0.962 1.8315 0.9848 1.8306 1.9027 0.9711 0.9769 0.9781 0.9718 1.8013 0.9699 0.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 3 4 4 7 3 3 3 9 9 11 4 4 13 5 5 5 15 15 18 7 7 17 8 20 20 21 9 9 23 1 1 1 6 6 6 8 8 8 8 8 8 12 12 12 14 14 14 14 14 14 16 16 16 17 19 19 19 22 22 22 3 15 15 7 10 10 9 11 17 11 17 17 13 20 20 15 18 21 18 21 21 17 18 18 16 21 24 24 23 24 24 104.0797 99.4718 96.2466 114.5911 119.9774 106.0535 98.5647 119.3689 100.8956 105.9956 94.3458 130.4195 104.3668 95.1915 101.6799 105.8368 121.1116 124.3555 101.9097 92.1358 104.9887 99.174 102.4831 102.9011 157.7406 103.7927 94.2445 100.7196 98.696 104.4042 103.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 6 6 8 1 14 12 14 19 1 6 6 8 1 14 12 14 19 3 4 7 9 15 18 20 21 24 3 4 7 9 15 18 20 21 24 8 12 16 22 14 16 19 19 22 8 12 16 22 14 16 19 19 22 12 1 9 2 17 4 7 2 1 12 1 9 2 17 4 7 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.2569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.8325 173.1625 177.937 174.0579 177.7533 170.9119 176.9916 184.8185 176.1218 184.8849 181.3503 172.7446 170.1069 193.9076 181.9125 190.1411 189.6448 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 2 2 2 15 15 15 2 2 2 3 3 3 7 7 10 10 4 4 10 10 3 3 11 11 17 17 3 9 11 4 4 13 13 5 5 15 15 21 21 5 5 15 15 18 18 7 18 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 19 19 19 19 8 8 8 8 8 8 14 14 14 14 14 14 12 12 12 12 16 16 16 16 22 22 22 22 22 22 17 17 17 19 19 19 19 16 16 16 16 16 16 19 19 19 19 19 19 17 17 22 22 22 22 9 11 17 9 11 17 5 18 21 5 18 21 13 20 13 20 17 18 17 18 23 24 23 24 23 24 16 16 16 21 24 21 24 7 17 7 17 7 17 20 24 20 24 20 24 8 8 9 23 9 23 23.2462 -90.6318 118.4648 -76.1927 169.9293 19.0259 108.249 -122.3105 -17.6977 -147.0721 -17.6316 86.9812 -156.8518 -54.8192 73.0237 175.0562 118.1504 13.3523 -104.1489 151.053 129.385 24.2425 -105.5921 149.2655 28.3736 -76.7689 -50.6597 48.9379 164.2608 64.119 -36.6861 169.3045 68.4995 -128.1862 131.6108 115.6002 15.3972 21.6189 -78.5841 90.7674 -173.8986 -158.0982 -62.7642 -55.6751 39.6589 -70.5046 34.6612 126.3232 25.4613 22.152 -78.7098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 416 280 497.3780328340 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= 2.70D-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 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00099 0.00268 0.00339 0.00416 0.00475 0.00615 0.00640 0.00791 0.00920 0.01012 0.01366 0.01368 0.01751 0.01847 0.02126 0.02247 0.02934 0.03139 0.03704 0.04098 0.04401 0.04412 0.04672 0.04916 0.05041 0.05389 0.05434 0.05664 0.05718 0.05936 0.06082 0.06323 0.06582 0.06730 0.06836 0.07136 0.07198 0.07446 0.07780 0.08058 0.08327 0.08660 0.09360 0.09543 0.10686 0.11344 0.12186 0.13266 0.14896 0.46012 0.47103 0.47798 0.48354 0.48489 0.49995 0.50689 0.51285 0.51387 0.52890 0.53989 0.54865 0.54951 0.55018 0.55128 0.61203 -7.94376494e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 1.82379 1.85856 3.33887 3.35382 3.38442 1.85572 1.82355 1.86729 1.82302 3.32000 1.86920 1.82309 3.56708 3.30380 1.82359 3.47645 1.86361 3.52428 3.44647 1.84584 1.84894 1.85220 1.85020 3.45649 1.84486 1.85781 1.83646 1.92560 1.70885 1.94278 2.11603 1.85912 1.91452 2.11117 1.60740 1.85975 1.65015 2.26004 1.83371 1.67353 1.90464 1.85577 2.14519 2.12412 1.70042 1.82708 1.74602 1.73106 1.84288 1.79972 2.81970 1.82151 1.64092 1.76623 1.72869 1.81856 1.79640 3.00214 2.98725 2.98554 3.12028 2.94436 3.15895 2.98242 3.11278 3.18843 3.02521 3.16328 3.21815 2.95019 3.05499 3.40194 3.19093 3.27667 3.32365 0.92983 -1.28344 2.57618 -1.03052 3.03940 0.61582 1.57739 -2.48984 -0.73683 -2.82236 -0.60640 1.14661 -2.93562 -1.01146 1.12982 3.05398 2.09193 0.25378 -1.78955 2.65549 2.14756 0.31824 -1.76582 2.68804 0.54715 -1.28217 -1.20549 0.71350 2.73536 1.22618 -0.53946 3.09479 1.32915 -2.10350 2.42471 2.19735 0.44237 0.35841 -1.39656 1.46027 3.13283 -2.70665 -1.03408 -0.96618 0.70639 -1.16859 0.72497 2.19485 0.43089 0.36655 -1.39742 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00013 -0.00018 -0.00042 0.00003 -0.00000 0.00003 0.00000 -0.00028 0.00000 0.00000 -0.00037 0.00006 0.00000 -0.00013 0.00001 0.00015 -0.00019 0.00001 -0.00001 0.00001 0.00001 0.00030 -0.00000 -0.00002 0.00003 -0.00001 0.00015 -0.00001 0.00009 -0.00002 0.00011 0.00025 -0.00005 0.00005 -0.00001 -0.00037 -0.00001 0.00004 -0.00015 0.00003 0.00015 0.00007 0.00007 0.00001 -0.00032 0.00008 0.00017 -0.00001 0.00033 0.00005 -0.00000 0.00015 -0.00027 0.00001 0.00000 -0.00007 -0.00002 -0.00004 -0.00017 -0.00001 0.00003 0.00004 -0.00019 -0.00005 0.00001 -0.00003 -0.00009 -0.00005 0.00006 0.00028 0.00024 -0.00024 0.00017 -0.00015 -0.00059 -0.00019 -0.00018 -0.00062 -0.00022 -0.00012 0.00009 -0.00023 -0.00002 0.00019 -0.00013 0.00052 0.00037 0.00048 0.00033 -0.00024 -0.00029 -0.00012 -0.00016 0.00010 0.00017 0.00056 0.00063 0.00017 0.00024 -0.00059 -0.00049 -0.00061 -0.00018 -0.00033 -0.00022 -0.00037 -0.00003 -0.00008 -0.00014 -0.00020 -0.00012 -0.00017 0.00019 0.00028 0.00021 0.00030 0.00021 0.00030 0.00055 0.00076 -0.00007 0.00025 -0.00013 0.00019 -0.00001 0.00000 -0.00013 -0.00006 -0.00012 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00000 -0.00017 0.00008 -0.00000 0.00004 0.00003 -0.00051 -0.00020 0.00000 0.00004 -0.00000 0.00001 0.00014 0.00001 -0.00000 0.00006 0.00041 0.00001 0.00001 0.00021 -0.00001 0.00007 -0.00026 0.00022 0.00009 -0.00004 -0.00003 0.00001 0.00020 0.00012 -0.00003 0.00000 -0.00006 -0.00004 0.00008 0.00007 0.00004 -0.00000 -0.00006 0.00007 0.00001 -0.00001 0.00007 0.00009 0.00018 0.00001 -0.00023 -0.00019 0.00028 -0.00011 0.00029 0.00005 -0.00011 -0.00020 -0.00017 -0.00027 0.00007 -0.00005 -0.00024 0.00005 -0.00002 -0.00001 0.00017 -0.00003 0.00024 0.00016 0.00023 -0.00017 -0.00026 -0.00018 -0.00020 -0.00019 -0.00009 -0.00001 -0.00000 0.00010 0.00013 0.00030 -0.00007 0.00009 0.00000 0.00003 0.00017 0.00020 0.00021 0.00017 0.00008 0.00003 0.00004 -0.00000 0.00013 0.00022 0.00029 0.00007 0.00001 0.00017 0.00011 -0.00018 -0.00021 -0.00009 -0.00011 -0.00017 -0.00020 0.00007 0.00005 0.00004 0.00002 0.00001 -0.00001 -0.00007 -0.00007 0.00019 0.00006 0.00017 0.00005 -0.00001 0.00001 -0.00026 -0.00024 -0.00054 0.00004 0.00000 0.00004 0.00001 -0.00024 -0.00001 -0.00000 -0.00054 0.00014 0.00000 -0.00009 0.00004 -0.00036 -0.00039 0.00002 0.00004 0.00000 0.00003 0.00044 0.00001 -0.00002 0.00009 0.00039 0.00017 0.00001 0.00030 -0.00003 0.00018 -0.00000 0.00017 0.00015 -0.00005 -0.00041 -0.00001 0.00023 -0.00002 0.00000 0.00015 0.00001 0.00003 0.00009 -0.00026 0.00012 0.00017 -0.00007 0.00040 0.00006 -0.00001 0.00023 -0.00018 0.00018 0.00001 -0.00030 -0.00021 0.00024 -0.00028 0.00028 0.00007 -0.00007 -0.00038 -0.00021 -0.00027 0.00003 -0.00014 -0.00029 0.00010 0.00026 0.00023 -0.00006 0.00013 0.00009 -0.00043 0.00004 -0.00036 -0.00088 -0.00040 -0.00032 -0.00010 -0.00031 -0.00004 0.00018 -0.00003 0.00065 0.00066 0.00040 0.00042 -0.00024 -0.00026 0.00006 0.00003 0.00032 0.00035 0.00064 0.00067 0.00020 0.00023 -0.00047 -0.00027 -0.00032 -0.00011 -0.00032 -0.00006 -0.00026 -0.00020 -0.00028 -0.00023 -0.00031 -0.00028 -0.00036 0.00026 0.00033 0.00026 0.00032 0.00022 0.00028 0.00049 0.00069 0.00012 0.00031 0.00004 0.00024 1.82379 1.85858 3.33861 3.35358 3.38388 1.85576 1.82355 1.86732 1.82302 3.31976 1.86919 1.82309 3.56655 3.30394 1.82359 3.47635 1.86365 3.52391 3.44608 1.84586 1.84898 1.85220 1.85022 3.45693 1.84487 1.85779 1.83654 1.92599 1.70901 1.94279 2.11632 1.85909 1.91470 2.11116 1.60757 1.85989 1.65009 2.25963 1.83371 1.67377 1.90461 1.85577 2.14534 2.12412 1.70044 1.82717 1.74576 1.73118 1.84305 1.79965 2.82010 1.82157 1.64090 1.76645 1.72851 1.81874 1.79640 3.00184 2.98704 2.98578 3.12000 2.94464 3.15902 2.98235 3.11240 3.18821 3.02494 3.16331 3.21801 2.94990 3.05510 3.40220 3.19116 3.27660 3.32378 0.92992 -1.28387 2.57622 -1.03088 3.03852 0.61542 1.57707 -2.48994 -0.73714 -2.82239 -0.60622 1.14658 -2.93497 -1.01080 1.13022 3.05439 2.09169 0.25352 -1.78949 2.65552 2.14788 0.31859 -1.76518 2.68871 0.54736 -1.28193 -1.20595 0.71323 2.73504 1.22607 -0.53978 3.09474 1.32889 -2.10370 2.42443 2.19711 0.44206 0.35813 -1.39693 1.46053 3.13316 -2.70639 -1.03376 -0.96596 0.70667 -1.16810 0.72566 2.19497 0.43120 0.36659 -1.39718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001179 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.971929e-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 1 1 1 3 4 4 5 6 6 7 8 8 8 9 12 12 14 14 14 16 16 19 19 19 22 22 2 3 15 8 6 12 14 7 10 16 9 11 17 22 13 20 15 18 21 17 18 20 21 24 23 24 0.9651 0.9835 1.7669 1.7748 1.791 0.982 0.965 0.9881 0.9647 1.7569 0.9891 0.9647 1.8876 1.7483 0.965 1.8397 0.9862 1.865 1.8238 0.9768 0.9784 0.9801 0.9791 1.8291 0.9763 0.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 7 3 3 3 9 9 11 4 4 13 5 5 5 15 15 18 7 7 17 8 20 20 21 9 9 23 1 1 1 6 6 6 8 8 8 8 8 8 12 12 12 14 14 14 14 14 14 16 16 16 17 19 19 19 22 22 22 3 15 15 7 10 10 9 11 17 11 17 17 13 20 20 15 18 21 18 21 21 17 18 18 16 21 24 24 23 24 24 105.2214 110.3287 97.9097 111.3134 121.2393 106.5195 109.6937 120.9609 92.0972 106.5555 94.5464 129.4906 105.0639 95.8863 109.1278 106.3279 122.9104 121.7029 97.4266 104.6839 100.0394 99.1826 105.589 103.1165 161.5567 104.3647 94.0177 101.1973 99.0468 104.1958 102.926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 6 6 8 1 14 12 14 19 1 6 6 8 1 14 12 14 3 4 7 9 15 18 20 21 24 3 4 7 9 15 18 20 21 8 12 16 22 14 16 19 19 22 8 12 16 22 14 16 19 19 12 1 9 2 17 4 7 2 1 12 1 9 2 17 4 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.0101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1569 171.0588 178.779 168.6995 180.9945 170.88 178.3494 182.6835 173.3317 181.2427 184.3863 169.0337 175.0383 194.9166 182.8267 187.7393 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 2 2 2 15 15 15 2 2 2 3 3 3 7 7 10 10 4 4 10 10 3 3 11 11 17 17 3 9 11 4 4 13 13 5 5 15 15 21 21 5 5 15 15 18 18 7 18 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 19 19 19 8 8 8 8 8 8 14 14 14 14 14 14 12 12 12 12 16 16 16 16 22 22 22 22 22 22 17 17 17 19 19 19 19 16 16 16 16 16 16 19 19 19 19 19 19 17 17 22 22 22 9 11 17 9 11 17 5 18 21 5 18 21 13 20 13 20 17 18 17 18 23 24 23 24 23 24 16 16 16 21 24 21 24 7 17 7 17 7 17 20 24 20 24 20 24 8 8 9 23 9 53.2754 -73.5355 147.6041 -59.0446 174.1445 35.2841 90.3776 -142.6576 -42.2171 -161.7092 -34.7444 65.6961 -168.1988 -57.9526 64.7339 174.9801 119.8587 14.5404 -102.5335 152.1482 123.046 18.2338 -101.1741 154.0136 31.3496 -73.4627 -69.0693 40.8804 156.7243 70.2549 -30.9087 177.3185 76.1549 -120.5217 138.9256 125.8986 25.3459 20.5356 -80.0171 83.6671 179.4982 -155.0794 -59.2483 -55.358 40.4731 -66.955 41.5377 125.7558 24.6882 21.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0226889526 PCM SMD-Coulomb. 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0.000000 0.965109 0.000000 0.983509 1.548272 0.000000 6.129874 6.469596 5.700826 0.000000 3.250924 3.707879 3.681862 4.837334 0.000000 5.692893 6.180210 5.054942 1.790958 5.118802 0.000000 5.000991 5.595010 4.396846 2.338884 4.450599 0.988126 0.000000 2.748266 3.204422 1.774764 5.054591 4.674708 3.982114 3.441346 0.000000 3.209594 3.494179 2.304638 4.383018 4.740701 3.439836 3.107643 0.989139 0.000000 6.471614 7.008730 5.788322 2.435206 5.924417 0.964698 1.564970 4.563337 4.097410 0.000000 3.386570 3.758450 2.417062 5.782082 5.610566 4.560373 4.095792 0.964740 1.566187 5.015354 0.000000 6.431619 6.682716 6.120441 0.982005 4.831002 2.765279 3.227763 5.694723 4.997860 3.404434 6.471770 0.000000 7.117387 7.290754 6.756464 1.545358 5.712417 3.199549 3.857378 6.218464 5.426607 3.726122 6.924465 0.965000 0.000000 2.738373 3.223167 2.965543 4.227432 0.964979 4.356744 3.701011 3.787491 3.790323 5.198760 4.739399 4.338265 5.187534 0.000000 1.766854 2.288669 2.137129 4.910857 1.561668 4.818272 4.124071 3.311529 3.471273 5.655588 4.212048 5.091721 5.882188 0.986177 0.000000 3.815470 4.603106 3.337531 3.742632 3.493401 2.735589 1.756869 2.831141 2.995715 3.222172 3.580780 4.433303 5.223431 2.821665 3.043528 0.000000 3.296001 4.055316 2.637818 4.165124 3.833633 3.009780 2.142052 1.887620 2.199433 3.523680 2.609606 4.878037 5.582601 3.042616 2.971720 0.976776 0.000000 3.337762 4.087787 3.071098 3.664787 2.522872 3.118048 2.228852 3.057731 3.163582 3.780653 3.940978 4.169284 5.027950 1.864966 2.219481 0.978419 1.531389 0.000000 4.259509 4.229092 4.133094 3.019142 3.432974 3.836093 3.823686 4.314536 3.665290 4.790246 5.157380 2.811004 3.270017 2.798104 3.184392 4.170553 4.207319 3.567789 0.000000 4.997120 5.083926 4.800909 2.172374 3.758352 3.327361 3.467807 4.744232 4.052085 4.235655 5.583474 1.839656 2.340723 3.175967 3.763138 4.137483 4.341793 3.619915 0.980140 0.000000 3.580773 3.687847 3.566150 3.263234 2.471261 3.862925 3.604601 3.985072 3.533532 4.817133 4.902943 3.170189 3.835706 1.823792 2.282673 3.569426 3.668434 2.826692 0.979082 1.547720 0.000000 4.399339 4.493174 3.685385 3.297690 5.094432 2.834417 2.994954 2.727703 1.748295 3.589866 3.218440 3.803000 4.004757 4.153178 4.154473 3.704629 3.274434 3.748874 2.801198 2.980750 3.127215 0.000000 4.859412 5.110572 4.131015 2.613481 5.139921 1.894992 2.204155 3.002318 2.132221 2.619379 3.514325 3.300464 3.535015 4.220966 4.388981 3.282275 3.026349 3.473286 3.061861 2.947372 3.319747 0.976257 0.000000 4.109725 4.139538 3.580959 3.021744 4.413509 3.043653 3.134740 3.088047 2.205912 3.933189 3.761425 3.316554 3.601154 3.519313 3.608738 3.714233 3.429848 3.505679 1.829094 2.134826 2.236001 0.983110 1.532635 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:3.2185,-.7359,-.192;3.3698,-1.162,-1.0446;2.7999,.1281,-.4058;-2.8481,-.0437,.3491;1.1439,-2.4617,1.6207;-1.9588,1.4861,.6255;-1.1334,1.3326,1.1467;1.8395,1.6121,-.564;1.0224,1.4259,-1.0896;-2.3926,2.2531,1.0181;2.2255,2.4162,-.9315;-3.2005,-.9395,.1553;-3.8918,-.8,-.5034;.9759,-1.7067,1.0437;1.8405,-1.4772,.6287;.4481,.9563,1.8128;1.0083,1.335,1.1079;.5614,-.0081,1.6924;-.8187,-1.7433,-1.1028;-1.6855,-1.5609,-.6832;-.1942,-1.8084,-.3516;-.5235,.9631,-1.7621;-1.1061,1.3047,-1.0571;-.5632,-.01,-1.628; 1.1813556 0.7077473 0.6287399 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= 2.59D-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 5.99467572e-02 1.11690795e+00 -2.52399524e-01 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 -0.001927211 0.001124743 -0.001412474 0.000877860 -0.002623198 -0.002011963 0.000236008 0.000496749 0.002946417 -0.001561113 0.000263853 0.002772557 -0.000325001 0.001828092 -0.002011822 0.000962865 -0.002829050 -0.001625214 -0.001350584 0.000675641 0.000210065 -0.001152365 0.002829940 -0.000487483 0.001400282 -0.000725671 0.000161012 0.001279299 0.001127508 0.002456740 -0.001388098 -0.001392723 0.001984698 -0.000595219 0.001094778 -0.003070262 0.003030626 -0.001934539 0.000280071 0.002463758 -0.000048080 0.001127676 -0.001328791 -0.000878646 -0.000043268 0.000681035 0.002436671 0.001609531 -0.002055000 -0.003269063 0.000804866 -0.000354524 -0.000327307 -0.003173731 0.000035161 -0.003127497 -0.000908616 0.002329530 0.001340553 0.000355937 -0.003216680 0.002999556 -0.000485146 -0.000746641 -0.002815562 0.000623167 0.002236275 0.003426750 0.001590051 0.000468528 0.000326502 -0.001692806 0.003426750 0.001770428 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.844506286581 -611.844507013689 -0.000000727108 -611.844507016199 -0.000000002510 -611.844507021714 -0.000000005515 -611.844507022065 -0.000000000351 -611.844507022051 0.000000000014 -611.844507022 6 6.097379067028e+02 -2.433386383230e+03 7.185004788845e+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) PT9343.500S Thu May 4 16:07:47 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 -0.712536 0.312875 0.414629 0.413392 0.348159 -0.788278 0.420803 -0.782186 0.421817 0.347536 0.348366 -0.717389 0.305176 -0.751264 0.402238 -0.679317 0.338139 0.356669 -0.733768 0.384561 0.349647 -0.721946 0.347673 0.375001 -0.00000 -19.12883 -19.12867 -19.12822 -19.12472 -19.12242 -19.11728 -19.11531 -19.11055 -1.02843 -1.02074 -1.01709 -1.01048 -1.00782 -1.00361 -0.99588 -0.98987 -0.54388 -0.54133 -0.53935 -0.53147 -0.52977 -0.52042 -0.51995 -0.51805 -0.43905 -0.43123 -0.41091 -0.40523 -0.40095 -0.38865 -0.38567 -0.36822 -0.32966 -0.32884 -0.32753 -0.32438 -0.32181 -0.31866 -0.31715 -0.31150 0.00663 0.03752 0.05015 0.06287 0.07691 0.08213 0.10064 0.10538 0.11350 0.12815 0.13007 0.14249 0.14655 0.14951 0.15737 0.16123 0.17434 0.17772 0.18057 0.19573 0.19715 0.20086 0.21223 0.21979 0.22208 0.23094 0.24105 0.24350 0.25415 0.25658 0.26226 0.26648 0.26904 0.27762 0.28006 0.28257 0.28613 0.29193 0.29443 0.33100 0.34811 0.35921 0.39649 0.44101 0.45800 0.46431 0.47026 0.49478 0.51000 0.51542 0.53110 0.54333 0.54614 0.55873 0.56499 0.57924 0.58707 0.60000 0.60759 0.63440 0.64525 0.65281 0.66808 0.67268 0.92072 0.93852 0.94909 0.97030 0.97280 0.98240 0.99320 1.01728 1.02400 1.03047 1.03379 1.03962 1.05136 1.05361 1.06714 1.07112 1.07607 1.09053 1.09823 1.10509 1.10722 1.11487 1.12844 1.14089 1.21412 1.24087 1.24911 1.26727 1.27927 1.28666 1.30197 1.31084 1.31714 1.33643 1.34385 1.37674 1.38260 1.39207 1.40258 1.41317 1.41971 1.44253 1.47921 1.48600 1.51107 1.52260 1.52744 1.55133 1.58096 1.58978 1.59756 1.60670 1.62941 1.65483 1.66441 1.70062 1.71390 1.73242 1.76460 1.77377 1.78893 1.80033 1.84311 1.85618 2.01881 2.02742 2.04023 2.05622 2.06021 2.20964 2.21423 2.24922 2.29062 2.30478 2.32227 2.34349 2.35456 2.39001 2.40980 2.45198 2.52246 2.53969 2.55383 2.58903 2.60088 2.66853 2.67910 2.70216 2.72038 2.72219 2.73220 2.77111 2.78947 2.80722 2.84068 2.85438 3.06827 3.07864 3.09072 3.09211 3.09671 3.10421 3.11762 3.11980 3.13469 3.13954 3.14753 3.15319 3.17706 3.18076 3.18636 3.21383 3.29509 3.30373 3.31095 3.31782 3.32976 3.34579 3.37418 3.39790 3.67904 3.68827 3.70081 3.71489 3.72268 3.73826 3.74156 3.77038 3.89824 3.90160 3.91675 3.93133 3.93733 3.93919 3.94847 3.95827 5.00282 5.00379 5.00881 5.02176 5.02905 5.03762 5.05488 5.07091 5.35674 5.38233 5.39603 5.42631 5.44829 5.45398 5.48338 5.50074 5.64522 5.65837 5.66070 5.66987 5.68902 5.69755 5.71810 5.75656 49.87248 49.87938 49.90268 49.90778 49.92721 49.93578 49.94982 49.97511 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 -0.730061 0.318254 0.416046 0.412101 0.348567 -0.767755 0.406985 -0.773270 0.413761 0.351639 0.354789 -0.729134 0.313190 -0.754286 0.415394 -0.683342 0.342241 0.348106 -0.762417 0.387261 0.378315 -0.719130 0.350856 0.361891 -0.00000 3.24684195e-01 1.04852050e+00 -7.59897866e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8253 2.6651 -0.0193 2.7900 -45.8719 -45.3101 -63.7026 -9.0456 -6.5457 -4.8696 5.7563 6.3181 -12.0744 -9.0456 -6.5457 -4.8696 -49.1721 29.0707 7.9661 24.3407 25.2826 -40.1356 12.9410 -12.8131 18.1742 -19.1196 -1213.5986 -533.7438 -518.7747 -37.3698 -4.3688 -51.5487 -59.8109 -35.2157 -27.1386 -242.0463 -252.5227 -170.3551 42.1823 -35.7660 -27.6604 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.844507 5.693E-9 1.289E-5 0.8075495,-6.326359,5.5188095,6.4379573,7.5733287,-2.8521836 C01 [X(H16O8)] -0.408268 -0.1624683 1.0058798 0.000022139 -0.000011295 -0.000012833 -0.000005072 -0.000014311 0.000005699 -0.000003521 -0.000020579 0.000000477 -0.000005169 0.000013828 0.000008105 -0.000010077 -0.000013294 -0.000007696 0.000019085 0.000003895 -0.000004957 -0.000014024 0.000006117 -0.000005247 0.000020787 -0.000010940 -0.000002107 -0.000004177 -0.000001366 -0.000000411 -0.000014589 0.000008683 0.000004516 -0.000005947 0.000010041 0.000003149 -0.000008000 0.000011367 0.000001519 -0.000002471 0.000010686 -0.000000967 0.000020922 0.000016765 0.000017849 -0.000021367 -0.000016913 0.000013860 -0.000000691 0.000012404 0.000040808 -0.000002033 -0.000012870 -0.000022839 -0.000013115 -0.000020108 -0.000040765 -0.000006162 -0.000000593 0.000010073 0.000004779 0.000001556 -0.000003125 0.000005774 0.000003378 -0.000010299 -0.000007072 0.000011258 0.000006845 0.000012220 0.000009774 0.000001913 0.000017782 0.000002516 -0.000003565 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:-3.0337,-.67,-1.0726;-2.9875,-1.4925,-1.5755;-2.6602,-.8864,-.1889;2.745,.8638,.2798;-1.1856,1.6327,-2.4329;1.6894,.8353,1.7264;.7989,1.2151,1.5288;-1.8208,-1.0109,1.3699;-.9078,-1.3647,1.2295;1.9746,1.2249,2.5616;-2.2014,-1.514,2.0997;3.2041,.8195,-.5871;3.99,.2827,-.4274;-.981,1.0264,-1.7106;-1.7711,.446,-1.6036;-.8392,1.6245,1.0433;-1.2908,.7997,1.3077;-.8435,1.5765,.066;1.1746,-.7576,-1.7251;1.9299,-.2109,-1.423;.4304,-.1254,-1.7969;.7701,-1.7083,.8786;1.1806,-.9468,1.3309;.8694,-1.4791,-.0722; Gaussian 16 GINC-CIBELES2-218 LAMSABHI Optimization 8h2O-solo CONF14 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:-3.0337,-.67,-1.0726;-2.9875,-1.4925,-1.5755;-2.6602,-.8864,-.1889;2.745,.8638,.2798;-1.1856,1.6327,-2.4329;1.6894,.8353,1.7264;.7989,1.2151,1.5288;-1.8208,-1.0109,1.3699;-.9078,-1.3647,1.2295;1.9746,1.2249,2.5616;-2.2014,-1.514,2.0997;3.2041,.8195,-.5871;3.99,.2827,-.4274;-.981,1.0264,-1.7106;-1.7711,.446,-1.6036;-.8392,1.6245,1.0433;-1.2908,.7997,1.3077;-.8435,1.5765,.066;1.1746,-.7576,-1.7251;1.9299,-.2109,-1.423;.4304,-.1254,-1.797;.7701,-1.7083,.8786;1.1806,-.9468,1.3309;.8694,-1.4791,-.0722; Optimization 8h2O-solo CONF14 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/CONF14/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 1 1 1 3 4 4 5 6 6 7 8 8 8 9 12 12 14 14 14 16 16 19 19 19 22 22 2 3 15 8 6 12 14 7 10 16 9 11 17 22 13 20 15 18 21 17 18 20 21 24 23 24 0.9651 0.9835 1.7669 1.7748 1.791 0.982 0.965 0.9881 0.9647 1.7569 0.9891 0.9647 1.8876 1.7483 0.965 1.8397 0.9862 1.865 1.8238 0.9768 0.9784 0.9801 0.9791 1.8291 0.9763 0.9831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 7 3 3 3 9 9 11 4 4 13 5 5 5 15 15 18 7 7 17 8 20 20 21 9 9 23 1 1 1 6 6 6 8 8 8 8 8 8 12 12 12 14 14 14 14 14 14 16 16 16 17 19 19 19 22 22 22 3 15 15 7 10 10 9 11 17 11 17 17 13 20 20 15 18 21 18 21 21 17 18 18 16 21 24 24 23 24 24 105.2214 110.3287 97.9097 111.3134 121.2393 106.5195 109.6937 120.9609 92.0972 106.5555 94.5464 129.4906 105.0639 95.8863 109.1278 106.3279 122.9104 121.7029 97.4266 104.6839 100.0394 99.1826 105.589 103.1165 161.5567 104.3647 94.0177 101.1973 99.0468 104.1958 102.926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 6 6 8 1 14 12 14 19 1 6 6 8 1 14 12 14 19 3 4 7 9 15 18 20 21 24 3 4 7 9 15 18 20 21 24 8 12 16 22 14 16 19 19 22 8 12 16 22 14 16 19 19 22 12 1 9 2 17 4 7 2 1 12 1 9 2 17 4 7 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.0101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1569 171.0588 178.779 168.6995 180.9945 170.88 178.3494 182.6835 173.3317 181.2427 184.3863 169.0337 175.0383 194.9166 182.8267 187.7393 190.4309 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 2 2 2 15 15 15 2 2 2 3 3 3 7 7 10 10 4 4 10 10 3 3 11 11 17 17 3 9 11 4 4 13 13 5 5 15 15 21 21 5 5 15 15 18 18 7 18 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 19 19 19 19 8 8 8 8 8 8 14 14 14 14 14 14 12 12 12 12 16 16 16 16 22 22 22 22 22 22 17 17 17 19 19 19 19 16 16 16 16 16 16 19 19 19 19 19 19 17 17 22 22 22 22 9 11 17 9 11 17 5 18 21 5 18 21 13 20 13 20 17 18 17 18 23 24 23 24 23 24 16 16 16 21 24 21 24 7 17 7 17 7 17 20 24 20 24 20 24 8 8 9 23 9 23 53.2754 -73.5355 147.6041 -59.0446 174.1445 35.2841 90.3776 -142.6576 -42.2171 -161.7092 -34.7444 65.6961 -168.1988 -57.9526 64.7339 174.9801 119.8587 14.5404 -102.5335 152.1482 123.046 18.2338 -101.1741 154.0136 31.3496 -73.4627 -69.0693 40.8804 156.7243 70.2549 -30.9087 177.3185 76.1549 -120.5217 138.9256 125.8986 25.3459 20.5356 -80.0171 83.6671 179.4982 -155.0794 -59.2483 -55.358 40.4731 -66.955 41.5377 125.7558 24.6882 21.0016 -80.066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00077 0.00088 0.00099 0.00118 0.00158 0.00172 0.00273 0.00306 0.00326 0.00399 0.00450 0.00494 0.00545 0.00574 0.00673 0.00738 0.00785 0.00927 0.00984 0.01011 0.01047 0.01072 0.01122 0.01214 0.01227 0.01305 0.01357 0.01414 0.01433 0.01507 0.01555 0.01580 0.01633 0.01721 0.01826 0.01903 0.01922 0.02023 0.02604 0.03924 0.04184 0.04649 0.05086 0.05102 0.05687 0.06211 0.06524 0.07031 0.09072 0.40964 0.41392 0.42355 0.43121 0.43978 0.45254 0.45824 0.46256 0.46391 0.46634 0.47040 0.52618 0.52709 0.52712 0.52804 0.52856 Angle between quadratic step and forces= 60.87 degrees. 1 2 3 0.00089017 0.00000117 0.00000000 0.00000116 0.00000040 0.00000040 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 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 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 1.82379 1.85856 3.33887 3.35382 3.38442 1.85572 1.82355 1.86729 1.82302 3.32000 1.86920 1.82309 3.56708 3.30380 1.82359 3.47645 1.86361 3.52428 3.44647 1.84584 1.84894 1.85220 1.85020 3.45649 1.84486 1.85781 1.83646 1.92560 1.70885 1.94278 2.11603 1.85912 1.91452 2.11117 1.60740 1.85975 1.65015 2.26004 1.83371 1.67353 1.90464 1.85577 2.14519 2.12412 1.70042 1.82708 1.74602 1.73106 1.84288 1.79972 2.81970 1.82151 1.64092 1.76623 1.72869 1.81856 1.79640 3.00214 2.98725 2.98554 3.12028 2.94436 3.15895 2.98242 3.11278 3.18843 3.02521 3.16328 3.21815 2.95019 3.05499 3.40194 3.19093 3.27667 3.32365 0.92983 -1.28344 2.57618 -1.03052 3.03940 0.61582 1.57739 -2.48984 -0.73683 -2.82236 -0.60640 1.14661 -2.93562 -1.01146 1.12982 3.05398 2.09193 0.25378 -1.78955 2.65549 2.14756 0.31824 -1.76582 2.68804 0.54715 -1.28217 -1.20549 0.71350 2.73536 1.22618 -0.53946 3.09479 1.32915 -2.10350 2.42471 2.19735 0.44237 0.35841 -1.39656 1.46027 3.13283 -2.70665 -1.03408 -0.96618 0.70639 -1.16859 0.72497 2.19485 0.43089 0.36655 -1.39742 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00060 0.00003 -0.00019 -0.00000 0.00001 0.00006 0.00000 -0.00030 -0.00003 -0.00001 -0.00184 0.00006 0.00000 -0.00003 0.00009 -0.00107 0.00021 0.00009 0.00009 0.00001 -0.00000 -0.00008 0.00003 0.00002 0.00011 0.00191 0.00030 -0.00048 0.00178 -0.00007 0.00060 0.00124 0.00080 0.00030 0.00010 -0.00303 0.00001 0.00061 -0.00079 -0.00014 0.00122 -0.00053 0.00034 -0.00089 -0.00014 -0.00012 0.00044 -0.00028 0.00146 -0.00003 -0.00022 0.00066 0.00037 -0.00004 -0.00001 -0.00108 -0.00058 0.00034 -0.00061 0.00082 0.00013 -0.00017 -0.00019 -0.00025 -0.00102 -0.00008 -0.00034 -0.00107 0.00045 0.00088 0.00009 0.00046 0.00002 0.00061 -0.00201 0.00081 -0.00138 -0.00401 -0.00118 -0.00205 -0.00042 -0.00042 -0.00129 0.00034 0.00033 0.00135 0.00063 0.00033 -0.00039 -0.00106 -0.00085 0.00075 0.00095 0.00082 0.00083 0.00349 0.00350 0.00012 0.00013 -0.00046 0.00023 -0.00074 0.00062 0.00001 0.00072 0.00011 -0.00044 -0.00013 -0.00086 -0.00054 0.00006 0.00038 0.00141 0.00127 0.00005 -0.00009 0.00016 0.00002 0.00056 0.00093 0.00041 0.00004 0.00043 0.00006 -0.00001 -0.00003 -0.00060 0.00003 -0.00019 -0.00000 0.00001 0.00006 0.00000 -0.00030 -0.00003 -0.00001 -0.00184 0.00006 0.00000 -0.00003 0.00009 -0.00107 0.00021 0.00009 0.00009 0.00001 -0.00000 -0.00008 0.00003 0.00002 0.00011 0.00191 0.00030 -0.00048 0.00178 -0.00007 0.00060 0.00124 0.00080 0.00030 0.00010 -0.00303 0.00001 0.00061 -0.00079 -0.00014 0.00122 -0.00053 0.00034 -0.00089 -0.00014 -0.00012 0.00044 -0.00028 0.00146 -0.00003 -0.00022 0.00066 0.00037 -0.00004 -0.00001 -0.00108 -0.00058 0.00034 -0.00061 0.00082 0.00013 -0.00017 -0.00019 -0.00025 -0.00102 -0.00008 -0.00034 -0.00107 0.00045 0.00088 0.00009 0.00046 0.00002 0.00061 -0.00202 0.00081 -0.00138 -0.00401 -0.00118 -0.00205 -0.00042 -0.00042 -0.00129 0.00034 0.00033 0.00135 0.00063 0.00033 -0.00039 -0.00106 -0.00085 0.00075 0.00095 0.00082 0.00083 0.00349 0.00350 0.00012 0.00013 -0.00046 0.00023 -0.00074 0.00062 0.00001 0.00072 0.00011 -0.00044 -0.00013 -0.00086 -0.00054 0.00006 0.00038 0.00141 0.00127 0.00005 -0.00009 0.00016 0.00002 0.00056 0.00093 0.00041 0.00004 0.00043 0.00006 1.82378 1.85853 3.33827 3.35385 3.38423 1.85572 1.82355 1.86735 1.82302 3.31970 1.86918 1.82308 3.56524 3.30386 1.82359 3.47641 1.86369 3.52321 3.44668 1.84593 1.84903 1.85221 1.85019 3.45641 1.84489 1.85782 1.83657 1.92751 1.70915 1.94231 2.11780 1.85904 1.91512 2.11240 1.60820 1.86005 1.65024 2.25700 1.83372 1.67414 1.90385 1.85563 2.14641 2.12359 1.70076 1.82619 1.74588 1.73094 1.84332 1.79944 2.82116 1.82148 1.64070 1.76689 1.72906 1.81852 1.79639 3.00106 2.98667 2.98588 3.11967 2.94518 3.15908 2.98225 3.11260 3.18818 3.02419 3.16320 3.21781 2.94912 3.05544 3.40281 3.19101 3.27713 3.32366 0.93044 -1.28545 2.57699 -1.03190 3.03539 0.61464 1.57534 -2.49026 -0.73725 -2.82365 -0.60607 1.14695 -2.93427 -1.01083 1.13015 3.05359 2.09087 0.25292 -1.78880 2.65644 2.14838 0.31907 -1.76234 2.69154 0.54727 -1.28203 -1.20595 0.71373 2.73462 1.22679 -0.53945 3.09551 1.32926 -2.10394 2.42458 2.19648 0.44183 0.35847 -1.39618 1.46168 3.13410 -2.70659 -1.03417 -0.96602 0.70641 -1.16802 0.72589 2.19526 0.43093 0.36698 -1.39736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.005557 0.000890 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.603253e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 493.3162959286 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) -0.0221108375 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965109 0.000000 0.983509 1.548272 0.000000 6.129874 6.469596 5.700826 0.000000 3.250924 3.707879 3.681862 4.837334 0.000000 5.692893 6.180210 5.054942 1.790958 5.118802 0.000000 5.000991 5.595010 4.396846 2.338884 4.450599 0.988126 0.000000 2.748266 3.204422 1.774764 5.054591 4.674708 3.982114 3.441346 0.000000 3.209594 3.494179 2.304638 4.383018 4.740701 3.439836 3.107643 0.989139 0.000000 6.471614 7.008730 5.788322 2.435206 5.924417 0.964698 1.564970 4.563337 4.097410 0.000000 3.386570 3.758450 2.417062 5.782082 5.610566 4.560373 4.095792 0.964740 1.566187 5.015354 0.000000 6.431619 6.682716 6.120441 0.982005 4.831002 2.765279 3.227763 5.694723 4.997860 3.404434 6.471770 0.000000 7.117387 7.290754 6.756464 1.545358 5.712417 3.199549 3.857378 6.218464 5.426607 3.726122 6.924465 0.965000 0.000000 2.738373 3.223167 2.965543 4.227432 0.964979 4.356744 3.701011 3.787491 3.790323 5.198760 4.739399 4.338265 5.187534 0.000000 1.766854 2.288669 2.137129 4.910857 1.561668 4.818272 4.124071 3.311529 3.471273 5.655588 4.212048 5.091721 5.882188 0.986177 0.000000 3.815470 4.603106 3.337531 3.742632 3.493401 2.735589 1.756869 2.831141 2.995715 3.222172 3.580780 4.433303 5.223431 2.821665 3.043528 0.000000 3.296001 4.055316 2.637818 4.165124 3.833633 3.009780 2.142052 1.887620 2.199433 3.523680 2.609606 4.878037 5.582601 3.042616 2.971720 0.976776 0.000000 3.337762 4.087787 3.071098 3.664787 2.522872 3.118048 2.228852 3.057731 3.163582 3.780653 3.940978 4.169284 5.027950 1.864966 2.219481 0.978419 1.531389 0.000000 4.259509 4.229092 4.133094 3.019142 3.432974 3.836093 3.823686 4.314536 3.665290 4.790246 5.157380 2.811004 3.270017 2.798104 3.184392 4.170553 4.207319 3.567789 0.000000 4.997120 5.083926 4.800909 2.172374 3.758352 3.327361 3.467807 4.744232 4.052085 4.235655 5.583474 1.839656 2.340723 3.175967 3.763138 4.137483 4.341793 3.619915 0.980140 0.000000 3.580773 3.687847 3.566150 3.263234 2.471261 3.862925 3.604601 3.985072 3.533532 4.817133 4.902943 3.170189 3.835706 1.823792 2.282673 3.569426 3.668434 2.826692 0.979082 1.547720 0.000000 4.399339 4.493174 3.685385 3.297690 5.094432 2.834417 2.994954 2.727703 1.748295 3.589866 3.218440 3.803000 4.004757 4.153178 4.154473 3.704629 3.274434 3.748874 2.801198 2.980750 3.127215 0.000000 4.859412 5.110572 4.131015 2.613481 5.139921 1.894992 2.204155 3.002318 2.132221 2.619379 3.514325 3.300464 3.535015 4.220966 4.388981 3.282275 3.026349 3.473286 3.061861 2.947372 3.319747 0.976257 0.000000 4.109725 4.139538 3.580959 3.021744 4.413509 3.043653 3.134740 3.088047 2.205912 3.933189 3.761425 3.316554 3.601154 3.519313 3.608738 3.714233 3.429848 3.505679 1.829094 2.134826 2.236001 0.983110 1.532635 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:3.2185,-.7359,-.192;3.3698,-1.162,-1.0446;2.7999,.1281,-.4058;-2.8481,-.0437,.3491;1.1439,-2.4617,1.6207;-1.9588,1.4861,.6255;-1.1334,1.3326,1.1467;1.8395,1.6121,-.564;1.0224,1.4259,-1.0896;-2.3926,2.2531,1.0181;2.2255,2.4162,-.9315;-3.2005,-.9395,.1553;-3.8918,-.8,-.5034;.9759,-1.7067,1.0437;1.8405,-1.4772,.6287;.4481,.9563,1.8128;1.0083,1.335,1.1079;.5614,-.0081,1.6924;-.8187,-1.7433,-1.1028;-1.6855,-1.5609,-.6832;-.1942,-1.8084,-.3516;-.5235,.9631,-1.7621;-1.1061,1.3047,-1.0571;-.5632,-.01,-1.628; 1.1813556 0.7077473 0.6287399 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= 2.59D-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 -611.844507022062 -611.844507022 1 6.097379076503e+02 -2.433386387818e+03 7.185004825247e+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. 7314 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369286. 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= 3.49D+01 1.32D+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= 1.55D+00 1.39D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.37D-02 1.15D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 4.09D-05 5.84D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 7.42D-08 3.03D-05. 42 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 7.63D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 5.25D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 405 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.741 -0.055 88.840 -0.233 -0.160 83.677 83.442 -0.435 83.190 -0.157 -0.332 77.897 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3118.100S Thu May 4 16:14:18 2023 -19.12883 -19.12867 -19.12822 -19.12472 -19.12242 -19.11728 -19.11531 -19.11055 -1.02843 -1.02074 -1.01709 -1.01048 -1.00782 -1.00361 -0.99588 -0.98987 -0.54388 -0.54133 -0.53935 -0.53147 -0.52977 -0.52042 -0.51995 -0.51805 -0.43905 -0.43123 -0.41091 -0.40523 -0.40095 -0.38865 -0.38567 -0.36822 -0.32966 -0.32884 -0.32753 -0.32438 -0.32181 -0.31866 -0.31715 -0.31150 0.00663 0.03752 0.05015 0.06287 0.07691 0.08213 0.10064 0.10538 0.11350 0.12815 0.13007 0.14249 0.14655 0.14951 0.15737 0.16123 0.17434 0.17772 0.18057 0.19573 0.19715 0.20086 0.21223 0.21979 0.22208 0.23094 0.24105 0.24350 0.25415 0.25658 0.26226 0.26648 0.26904 0.27762 0.28006 0.28257 0.28613 0.29193 0.29443 0.33100 0.34811 0.35921 0.39649 0.44101 0.45800 0.46431 0.47026 0.49478 0.51000 0.51542 0.53110 0.54333 0.54614 0.55873 0.56499 0.57924 0.58707 0.60000 0.60759 0.63440 0.64525 0.65281 0.66808 0.67268 0.92072 0.93852 0.94909 0.97030 0.97280 0.98240 0.99320 1.01728 1.02400 1.03047 1.03379 1.03962 1.05136 1.05361 1.06714 1.07112 1.07607 1.09053 1.09823 1.10509 1.10722 1.11487 1.12844 1.14089 1.21412 1.24087 1.24911 1.26727 1.27927 1.28666 1.30197 1.31084 1.31714 1.33643 1.34385 1.37674 1.38260 1.39207 1.40258 1.41317 1.41971 1.44253 1.47921 1.48600 1.51107 1.52260 1.52744 1.55133 1.58096 1.58978 1.59756 1.60670 1.62941 1.65483 1.66441 1.70062 1.71390 1.73242 1.76460 1.77377 1.78893 1.80033 1.84311 1.85618 2.01881 2.02742 2.04023 2.05622 2.06021 2.20964 2.21423 2.24922 2.29062 2.30478 2.32227 2.34349 2.35456 2.39001 2.40980 2.45198 2.52246 2.53969 2.55383 2.58903 2.60088 2.66853 2.67910 2.70216 2.72038 2.72219 2.73220 2.77111 2.78947 2.80722 2.84068 2.85438 3.06827 3.07864 3.09072 3.09211 3.09671 3.10421 3.11762 3.11980 3.13469 3.13954 3.14753 3.15319 3.17706 3.18076 3.18636 3.21383 3.29509 3.30373 3.31095 3.31782 3.32976 3.34579 3.37418 3.39790 3.67904 3.68827 3.70081 3.71489 3.72268 3.73826 3.74156 3.77038 3.89824 3.90160 3.91675 3.93133 3.93733 3.93919 3.94847 3.95827 5.00282 5.00379 5.00881 5.02176 5.02905 5.03762 5.05488 5.07091 5.35674 5.38233 5.39603 5.42631 5.44829 5.45398 5.48338 5.50074 5.64522 5.65837 5.66070 5.66987 5.68902 5.69755 5.71810 5.75656 49.87248 49.87938 49.90268 49.90778 49.92721 49.93578 49.94982 49.97511 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 -0.730061 0.318254 0.416046 0.412101 0.348567 -0.767755 0.406985 -0.773270 0.413761 0.351639 0.354789 -0.729134 0.313190 -0.754286 0.415394 -0.683342 0.342241 0.348106 -0.762417 0.387261 0.378315 -0.719130 0.350856 0.361891 -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 0.004239 -0.009130 -0.004720 -0.003843 0.009674 0.007004 0.003158 -0.006383 -0.00000 3.24684229e-01 1.04852059e+00 -7.59892280e-03 9.07409260e+01 -5.50660873e-02 8.88396144e+01 -2.32743259e-01 -1.60007031e-01 8.36771881e+01 -9.1806 -2.7018 -0.0005 0.0005 0.0012 9.8070 40.0827 45.7844 49.3915 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) 0 1-A -611.844507 7.188E-10 1.289E-5 0.1957633 0.2159893 -611.6285178 -611.6275736 -611.6959481 0.8075492,-6.3263582,5.5188091,6.4379577,7.5733285,-2.8521837 C01 [X(H16O8)] -0.408268 -0.1624683 1.0058799 -1.0490235 -0.1852779 -0.0427709 -0.1895109 -0.7485332 0.1022402 -0.0374388 0.0734224 -1.0730926 0.4250228 0.0425105 -0.0000857 0.0248026 0.2824612 -0.034983 -0.0074387 0.0205211 0.3925143 0.5263414 -0.0133246 0.2233955 -0.0126714 0.3387766 -0.0419 0.2374042 -0.0612701 0.9095775 0.5853076 0.0042682 -0.3232728 -0.0037651 0.408427 0.0729535 -0.3026783 0.0553402 0.7401043 0.3413159 0.0347746 -0.0780211 -0.0074231 0.3965646 0.01633 -0.0339195 0.0469444 0.3483895 -1.2141364 -0.0230565 -0.034192 0.0025153 -0.9291297 0.0778882 -0.0082479 0.0637605 -0.9144719 1.0284436 -0.1385011 0.2114493 -0.1344336 0.421818 -0.0945584 0.2374306 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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:-3.0337,-.67,-1.0726;-2.9875,-1.4925,-1.5755;-2.6602,-.8864,-.1889;2.745,.8638,.2798;-1.1856,1.6327,-2.4329;1.6894,.8353,1.7264;.7989,1.2151,1.5288;-1.8208,-1.0109,1.3699;-.9078,-1.3647,1.2295;1.9746,1.2249,2.5616;-2.2014,-1.514,2.0997;3.2041,.8195,-.5871;3.99,.2827,-.4274;-.981,1.0264,-1.7106;-1.7711,.446,-1.6036;-.8392,1.6245,1.0433;-1.2908,.7997,1.3077;-.8435,1.5765,.066;1.1746,-.7576,-1.7251;1.9299,-.2109,-1.423;.4304,-.1254,-1.7969;.7701,-1.7083,.8786;1.1806,-.9468,1.3309;.8694,-1.4791,-.0722; 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:-3.0337,-.67,-1.0726;-2.9875,-1.4925,-1.5755;-2.6602,-.8864,-.1889;2.745,.8638,.2798;-1.1856,1.6327,-2.4329;1.6894,.8353,1.7264;.7989,1.2151,1.5288;-1.8208,-1.0109,1.3699;-.9078,-1.3647,1.2295;1.9746,1.2249,2.5616;-2.2014,-1.514,2.0997;3.2041,.8195,-.5871;3.99,.2827,-.4274;-.981,1.0264,-1.7106;-1.7711,.446,-1.6036;-.8392,1.6245,1.0433;-1.2908,.7997,1.3077;-.8435,1.5765,.066;1.1746,-.7576,-1.7251;1.9299,-.2109,-1.423;.4304,-.1254,-1.797;.7701,-1.7083,.8786;1.1806,-.9468,1.3309;.8694,-1.4791,-.0722; 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 CONF14 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 40 493.3162959286 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) -0.0221108375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965109 0.000000 0.983509 1.548272 0.000000 6.129874 6.469596 5.700826 0.000000 3.250924 3.707879 3.681862 4.837334 0.000000 5.692893 6.180210 5.054942 1.790958 5.118802 0.000000 5.000991 5.595010 4.396846 2.338884 4.450599 0.988126 0.000000 2.748266 3.204422 1.774764 5.054591 4.674708 3.982114 3.441346 0.000000 3.209594 3.494179 2.304638 4.383018 4.740701 3.439836 3.107643 0.989139 0.000000 6.471614 7.008730 5.788322 2.435206 5.924417 0.964698 1.564970 4.563337 4.097410 0.000000 3.386570 3.758450 2.417062 5.782082 5.610566 4.560373 4.095792 0.964740 1.566187 5.015354 0.000000 6.431619 6.682716 6.120441 0.982005 4.831002 2.765279 3.227763 5.694723 4.997860 3.404434 6.471770 0.000000 7.117387 7.290754 6.756464 1.545358 5.712417 3.199549 3.857378 6.218464 5.426607 3.726122 6.924465 0.965000 0.000000 2.738373 3.223167 2.965543 4.227432 0.964979 4.356744 3.701011 3.787491 3.790323 5.198760 4.739399 4.338265 5.187534 0.000000 1.766854 2.288669 2.137129 4.910857 1.561668 4.818272 4.124071 3.311529 3.471273 5.655588 4.212048 5.091721 5.882188 0.986177 0.000000 3.815470 4.603106 3.337531 3.742632 3.493401 2.735589 1.756869 2.831141 2.995715 3.222172 3.580780 4.433303 5.223431 2.821665 3.043528 0.000000 3.296001 4.055316 2.637818 4.165124 3.833633 3.009780 2.142052 1.887620 2.199433 3.523680 2.609606 4.878037 5.582601 3.042616 2.971720 0.976776 0.000000 3.337762 4.087787 3.071098 3.664787 2.522872 3.118048 2.228852 3.057731 3.163582 3.780653 3.940978 4.169284 5.027950 1.864966 2.219481 0.978419 1.531389 0.000000 4.259509 4.229092 4.133094 3.019142 3.432974 3.836093 3.823686 4.314536 3.665290 4.790246 5.157380 2.811004 3.270017 2.798104 3.184392 4.170553 4.207319 3.567789 0.000000 4.997120 5.083926 4.800909 2.172374 3.758352 3.327361 3.467807 4.744232 4.052085 4.235655 5.583474 1.839656 2.340723 3.175967 3.763138 4.137483 4.341793 3.619915 0.980140 0.000000 3.580773 3.687847 3.566150 3.263234 2.471261 3.862925 3.604601 3.985072 3.533532 4.817133 4.902943 3.170189 3.835706 1.823792 2.282673 3.569426 3.668434 2.826692 0.979082 1.547720 0.000000 4.399339 4.493174 3.685385 3.297690 5.094432 2.834417 2.994954 2.727703 1.748295 3.589866 3.218440 3.803000 4.004757 4.153178 4.154473 3.704629 3.274434 3.748874 2.801198 2.980750 3.127215 0.000000 4.859412 5.110572 4.131015 2.613481 5.139921 1.894992 2.204155 3.002318 2.132221 2.619379 3.514325 3.300464 3.535015 4.220966 4.388981 3.282275 3.026349 3.473286 3.061861 2.947372 3.319747 0.976257 0.000000 4.109725 4.139538 3.580959 3.021744 4.413509 3.043653 3.134740 3.088047 2.205912 3.933189 3.761425 3.316554 3.601154 3.519313 3.608738 3.714233 3.429848 3.505679 1.829094 2.134826 2.236001 0.983110 1.532635 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:3.2185,-.7359,-.192;3.3698,-1.162,-1.0446;2.7999,.1281,-.4058;-2.8481,-.0437,.3491;1.1439,-2.4617,1.6207;-1.9588,1.4861,.6255;-1.1334,1.3326,1.1467;1.8395,1.6121,-.564;1.0224,1.4259,-1.0896;-2.3926,2.2531,1.0181;2.2255,2.4162,-.9315;-3.2005,-.9395,.1553;-3.8918,-.8,-.5034;.9759,-1.7067,1.0437;1.8405,-1.4772,.6287;.4481,.9563,1.8128;1.0083,1.335,1.1079;.5614,-.0081,1.6924;-.8187,-1.7433,-1.1028;-1.6855,-1.5609,-.6832;-.1942,-1.8084,-.3516;-.5235,.9631,-1.7621;-1.1061,1.3047,-1.0571;-.5632,-.01,-1.628; 1.1813556 0.7077473 0.6287399 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= 2.59D-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 -611.844507022059 -611.844507022 1 6.097379062830e+02 -2.433386387424e+03 7.185004834986e+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. PT66S Thu May 4 16:14:27 2023 -19.12883 -19.12867 -19.12822 -19.12472 -19.12242 -19.11728 -19.11531 -19.11055 -1.02843 -1.02074 -1.01709 -1.01048 -1.00782 -1.00361 -0.99588 -0.98987 -0.54388 -0.54133 -0.53935 -0.53147 -0.52977 -0.52042 -0.51995 -0.51805 -0.43905 -0.43123 -0.41091 -0.40523 -0.40095 -0.38865 -0.38567 -0.36822 -0.32966 -0.32884 -0.32753 -0.32438 -0.32181 -0.31866 -0.31715 -0.31150 0.00663 0.03752 0.05015 0.06287 0.07691 0.08213 0.10064 0.10538 0.11350 0.12815 0.13007 0.14249 0.14655 0.14951 0.15737 0.16123 0.17434 0.17772 0.18057 0.19573 0.19715 0.20086 0.21223 0.21979 0.22208 0.23094 0.24105 0.24350 0.25415 0.25658 0.26226 0.26648 0.26904 0.27762 0.28006 0.28257 0.28613 0.29193 0.29443 0.33100 0.34811 0.35921 0.39649 0.44101 0.45800 0.46431 0.47026 0.49478 0.51000 0.51542 0.53110 0.54333 0.54614 0.55873 0.56499 0.57924 0.58707 0.60000 0.60759 0.63440 0.64525 0.65281 0.66808 0.67268 0.92072 0.93852 0.94909 0.97030 0.97280 0.98240 0.99320 1.01728 1.02400 1.03047 1.03379 1.03962 1.05136 1.05361 1.06714 1.07112 1.07607 1.09053 1.09823 1.10509 1.10722 1.11487 1.12844 1.14089 1.21412 1.24087 1.24911 1.26727 1.27927 1.28666 1.30197 1.31084 1.31714 1.33643 1.34385 1.37674 1.38260 1.39207 1.40258 1.41317 1.41971 1.44253 1.47921 1.48600 1.51107 1.52260 1.52744 1.55133 1.58096 1.58978 1.59756 1.60670 1.62941 1.65483 1.66441 1.70062 1.71390 1.73242 1.76460 1.77377 1.78893 1.80033 1.84311 1.85618 2.01881 2.02742 2.04023 2.05622 2.06021 2.20964 2.21423 2.24922 2.29062 2.30478 2.32227 2.34349 2.35456 2.39001 2.40980 2.45198 2.52246 2.53969 2.55383 2.58903 2.60088 2.66853 2.67910 2.70216 2.72038 2.72219 2.73220 2.77111 2.78947 2.80722 2.84068 2.85438 3.06827 3.07864 3.09072 3.09211 3.09671 3.10421 3.11762 3.11980 3.13469 3.13954 3.14753 3.15319 3.17706 3.18076 3.18636 3.21383 3.29509 3.30373 3.31095 3.31782 3.32976 3.34579 3.37418 3.39790 3.67904 3.68827 3.70081 3.71489 3.72268 3.73826 3.74156 3.77038 3.89824 3.90160 3.91675 3.93133 3.93733 3.93919 3.94847 3.95827 5.00282 5.00379 5.00881 5.02176 5.02905 5.03762 5.05488 5.07091 5.35674 5.38233 5.39603 5.42631 5.44829 5.45398 5.48338 5.50074 5.64522 5.65837 5.66070 5.66987 5.68902 5.69755 5.71810 5.75656 49.87248 49.87938 49.90268 49.90778 49.92721 49.93578 49.94982 49.97511 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 -0.730061 0.318254 0.416046 0.412101 0.348567 -0.767755 0.406985 -0.773270 0.413761 0.351639 0.354789 -0.729134 0.313190 -0.754286 0.415394 -0.683342 0.342241 0.348106 -0.762417 0.387261 0.378315 -0.719130 0.350856 0.361891 -0.00000 0.8253 2.6651 -0.0193 2.7900 -45.8719 -45.3101 -63.7026 -9.0456 -6.5457 -4.8696 5.7563 6.3181 -12.0744 -9.0456 -6.5457 -4.8696 -49.1721 29.0707 7.9661 24.3407 25.2826 -40.1356 12.9410 -12.8131 18.1742 -19.1196 -1213.5986 -533.7439 -518.7747 -37.3698 -4.3688 -51.5487 -59.8109 -35.2157 -27.1386 -242.0463 -252.5227 -170.3551 42.1823 -35.7660 -27.6604 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-218 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.844507 RMSD=6.242e-10 Dipole=-0.408268,-0.1624684,1.0058798 Quadrupole=0.80755,-6.326359,5.518809,6.4379573,7.5733289,-2.8521838 PG=C01 [X(H16O8)] 0 -3.0337461646 -0.6700379577 -1.0725952895 0 -2.9875050353 -1.492452342 -1.5755183724 0 -2.6602461562 -0.8864284199 -0.188874248 0 2.7449622029 0.8638402478 0.2798474754 0 -1.1856410525 1.6326937383 -2.4329048745 0 1.6894488081 0.8352557905 1.7264315948 0 0.7988959232 1.2150526731 1.5287889346 0 -1.8208000206 -1.0108844709 1.3698525913 0 -0.9078247275 -1.3646658234 1.229457162 0 1.9746130143 1.2248686352 2.5616115658 0 -2.2013667865 -1.5140425844 2.0997320008 0 3.2041390298 0.8195122931 -0.5870581606 0 3.9900161383 0.2827186312 -0.4274496022 0 -0.9809926606 1.0263682151 -1.7106361456 0 -1.7710778807 0.4459806673 -1.6035785462 0 -0.839161034 1.6244683886 1.0432613403 0 -1.2908444895 0.7997476838 1.3076661312 0 -0.8434970754 1.5765149414 0.0660274285 0 1.1745736123 -0.7576473797 -1.7251153418 0 1.9298820526 -0.2109072891 -1.4230235121 0 0.4304466394 -0.1254164899 -1.7969495747 0 0.7700681731 -1.7083294342 0.8785911977 0 1.180580356 -0.9467650473 1.3308938101 0 0.8694047604 -1.4790759179 -0.072239694 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:-3.0337,-.67,-1.0726;-2.9875,-1.4925,-1.5755;-2.6602,-.8864,-.1889;2.745,.8638,.2798;-1.1856,1.6327,-2.4329;1.6894,.8353,1.7264;.7989,1.2151,1.5288;-1.8208,-1.0109,1.3699;-.9078,-1.3647,1.2295;1.9746,1.2249,2.5616;-2.2014,-1.514,2.0997;3.2041,.8195,-.5871;3.99,.2827,-.4274;-.981,1.0264,-1.7106;-1.7711,.446,-1.6036;-.8392,1.6245,1.0433;-1.2908,.7997,1.3077;-.8435,1.5765,.066;1.1746,-.7576,-1.7251;1.9299,-.2109,-1.423;.4304,-.1254,-1.797;.7701,-1.7083,.8786;1.1806,-.9468,1.3309;.8694,-1.4791,-.0722; 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 CONF14 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 40 493.3162959286 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) -0.0221108375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965109 0.000000 0.983509 1.548272 0.000000 6.129874 6.469596 5.700826 0.000000 3.250924 3.707879 3.681862 4.837334 0.000000 5.692893 6.180210 5.054942 1.790958 5.118802 0.000000 5.000991 5.595010 4.396846 2.338884 4.450599 0.988126 0.000000 2.748266 3.204422 1.774764 5.054591 4.674708 3.982114 3.441346 0.000000 3.209594 3.494179 2.304638 4.383018 4.740701 3.439836 3.107643 0.989139 0.000000 6.471614 7.008730 5.788322 2.435206 5.924417 0.964698 1.564970 4.563337 4.097410 0.000000 3.386570 3.758450 2.417062 5.782082 5.610566 4.560373 4.095792 0.964740 1.566187 5.015354 0.000000 6.431619 6.682716 6.120441 0.982005 4.831002 2.765279 3.227763 5.694723 4.997860 3.404434 6.471770 0.000000 7.117387 7.290754 6.756464 1.545358 5.712417 3.199549 3.857378 6.218464 5.426607 3.726122 6.924465 0.965000 0.000000 2.738373 3.223167 2.965543 4.227432 0.964979 4.356744 3.701011 3.787491 3.790323 5.198760 4.739399 4.338265 5.187534 0.000000 1.766854 2.288669 2.137129 4.910857 1.561668 4.818272 4.124071 3.311529 3.471273 5.655588 4.212048 5.091721 5.882188 0.986177 0.000000 3.815470 4.603106 3.337531 3.742632 3.493401 2.735589 1.756869 2.831141 2.995715 3.222172 3.580780 4.433303 5.223431 2.821665 3.043528 0.000000 3.296001 4.055316 2.637818 4.165124 3.833633 3.009780 2.142052 1.887620 2.199433 3.523680 2.609606 4.878037 5.582601 3.042616 2.971720 0.976776 0.000000 3.337762 4.087787 3.071098 3.664787 2.522872 3.118048 2.228852 3.057731 3.163582 3.780653 3.940978 4.169284 5.027950 1.864966 2.219481 0.978419 1.531389 0.000000 4.259509 4.229092 4.133094 3.019142 3.432974 3.836093 3.823686 4.314536 3.665290 4.790246 5.157380 2.811004 3.270017 2.798104 3.184392 4.170553 4.207319 3.567789 0.000000 4.997120 5.083926 4.800909 2.172374 3.758352 3.327361 3.467807 4.744232 4.052085 4.235655 5.583474 1.839656 2.340723 3.175967 3.763138 4.137483 4.341793 3.619915 0.980140 0.000000 3.580773 3.687847 3.566150 3.263234 2.471261 3.862925 3.604601 3.985072 3.533532 4.817133 4.902943 3.170189 3.835706 1.823792 2.282673 3.569426 3.668434 2.826692 0.979082 1.547720 0.000000 4.399339 4.493174 3.685385 3.297690 5.094432 2.834417 2.994954 2.727703 1.748295 3.589866 3.218440 3.803000 4.004757 4.153178 4.154473 3.704629 3.274434 3.748874 2.801198 2.980750 3.127215 0.000000 4.859412 5.110572 4.131015 2.613481 5.139921 1.894992 2.204155 3.002318 2.132221 2.619379 3.514325 3.300464 3.535015 4.220966 4.388981 3.282275 3.026349 3.473286 3.061861 2.947372 3.319747 0.976257 0.000000 4.109725 4.139538 3.580959 3.021744 4.413509 3.043653 3.134740 3.088047 2.205912 3.933189 3.761425 3.316554 3.601154 3.519313 3.608738 3.714233 3.429848 3.505679 1.829094 2.134826 2.236001 0.983110 1.532635 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:3.2185,-.7359,-.192;3.3698,-1.162,-1.0446;2.7999,.1281,-.4058;-2.8481,-.0437,.3491;1.1439,-2.4617,1.6207;-1.9588,1.4861,.6255;-1.1334,1.3326,1.1467;1.8395,1.6121,-.564;1.0224,1.4259,-1.0896;-2.3926,2.2531,1.0181;2.2255,2.4162,-.9315;-3.2005,-.9395,.1553;-3.8918,-.8,-.5034;.9759,-1.7067,1.0437;1.8405,-1.4772,.6287;.4481,.9563,1.8128;1.0083,1.335,1.1079;.5614,-.0081,1.6924;-.8187,-1.7433,-1.1028;-1.6855,-1.5609,-.6832;-.1942,-1.8084,-.3516;-.5235,.9631,-1.7621;-1.1061,1.3047,-1.0571;-.5632,-.01,-1.628; 1.1813556 0.7077473 0.6287399 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= 2.59D-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 -611.844507022059 -611.844507022 1 6.097379062830e+02 -2.433386387424e+03 7.185004834986e+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 7.7852 159.26 0.0402 0.000 40 41 0.68645 -611.558407858 2 Singlet-A 7.9173 156.60 0.0883 0.000 38 41 0.10199 39 41 0.67917 3 Singlet-A 7.9431 156.09 0.0023 0.000 38 41 0.68027 39 41 -0.10295 4 Singlet-A 8.0451 154.11 0.0133 0.000 37 41 0.64102 37 42 -0.17941 5 Singlet-A 8.0842 153.37 0.0407 0.000 36 41 0.64887 36 42 0.20230 6 Singlet-A 8.1652 151.85 0.1118 0.000 33 41 -0.16267 34 41 -0.12624 35 41 0.63305 7 Singlet-A 8.2029 151.15 0.1891 0.000 33 41 0.17139 33 42 0.12036 34 41 0.61397 35 41 0.18676 8 Singlet-A 8.2345 150.57 0.0830 0.000 33 41 0.62286 34 41 -0.19343 34 42 0.14387 35 41 0.10358 9 Singlet-A 8.7148 142.27 0.0043 0.000 37 41 0.11204 40 42 0.67511 10 Singlet-A 8.8769 139.67 0.0046 0.000 37 41 -0.17444 37 42 -0.38445 37 44 0.10210 38 42 -0.22652 39 42 0.45801 40 42 0.11563 11 Singlet-A 8.9308 138.83 0.0078 0.000 37 41 0.11236 37 42 0.36822 38 42 0.22648 39 42 0.51434 12 Singlet-A 8.9664 138.28 0.0260 0.000 34 41 0.10799 37 42 -0.30000 38 42 0.59495 13 Singlet-A 9.0386 137.17 0.0093 0.000 36 41 -0.22968 36 42 0.61037 36 45 0.17065 14 Singlet-A 9.0649 136.77 0.0014 0.000 32 41 0.11377 40 43 0.65230 15 Singlet-A 9.1263 135.85 0.0322 0.000 32 41 0.12683 33 42 0.19818 33 43 0.13037 34 42 -0.26159 34 43 0.10084 35 41 -0.12415 35 42 0.38502 38 43 -0.32772 40 43 0.10240 16 Singlet-A 9.1384 135.67 0.0219 0.000 33 41 -0.13388 33 42 -0.10009 34 42 0.46737 34 43 0.15626 35 42 0.27611 39 43 -0.25147 17 Singlet-A 9.1742 135.14 0.0206 0.000 33 42 0.46342 34 41 -0.15607 35 42 -0.10570 35 43 0.22606 36 43 -0.11074 37 43 -0.15675 38 43 0.15981 39 43 -0.26701 18 Singlet-A 9.1939 134.86 0.0208 0.000 33 42 0.17623 34 42 0.15067 35 42 0.24405 35 43 0.11063 38 43 0.22579 39 43 0.53860 19 Singlet-A 9.2478 134.07 0.0091 0.000 33 42 -0.11667 34 42 -0.17554 35 42 0.30224 35 43 -0.12869 38 43 0.50107 39 43 -0.21049 20 Singlet-A 9.2965 133.37 0.0081 0.000 32 41 0.54503 33 42 -0.12092 35 43 0.32358 36 42 0.10154 40 43 -0.10403 PT2752.700S Thu May 4 16:20:12 2023 -19.12883 -19.12867 -19.12822 -19.12472 -19.12242 -19.11728 -19.11531 -19.11055 -1.02843 -1.02074 -1.01709 -1.01048 -1.00782 -1.00361 -0.99588 -0.98987 -0.54388 -0.54133 -0.53935 -0.53147 -0.52977 -0.52042 -0.51995 -0.51805 -0.43905 -0.43123 -0.41091 -0.40523 -0.40095 -0.38865 -0.38567 -0.36822 -0.32966 -0.32884 -0.32753 -0.32438 -0.32181 -0.31866 -0.31715 -0.31150 0.00663 0.03752 0.05015 0.06287 0.07691 0.08213 0.10064 0.10538 0.11350 0.12815 0.13007 0.14249 0.14655 0.14951 0.15737 0.16123 0.17434 0.17772 0.18057 0.19573 0.19715 0.20086 0.21223 0.21979 0.22208 0.23094 0.24105 0.24350 0.25415 0.25658 0.26226 0.26648 0.26904 0.27762 0.28006 0.28257 0.28613 0.29193 0.29443 0.33100 0.34811 0.35921 0.39649 0.44101 0.45800 0.46431 0.47026 0.49478 0.51000 0.51542 0.53110 0.54333 0.54614 0.55873 0.56499 0.57924 0.58707 0.60000 0.60759 0.63440 0.64525 0.65281 0.66808 0.67268 0.92072 0.93852 0.94909 0.97030 0.97280 0.98240 0.99320 1.01728 1.02400 1.03047 1.03379 1.03962 1.05136 1.05361 1.06714 1.07112 1.07607 1.09053 1.09823 1.10509 1.10722 1.11487 1.12844 1.14089 1.21412 1.24087 1.24911 1.26727 1.27927 1.28666 1.30197 1.31084 1.31714 1.33643 1.34385 1.37674 1.38260 1.39207 1.40258 1.41317 1.41971 1.44253 1.47921 1.48600 1.51107 1.52260 1.52744 1.55133 1.58096 1.58978 1.59756 1.60670 1.62941 1.65483 1.66441 1.70062 1.71390 1.73242 1.76460 1.77377 1.78893 1.80033 1.84311 1.85618 2.01881 2.02742 2.04023 2.05622 2.06021 2.20964 2.21423 2.24922 2.29062 2.30478 2.32227 2.34349 2.35456 2.39001 2.40980 2.45198 2.52246 2.53969 2.55383 2.58903 2.60088 2.66853 2.67910 2.70216 2.72038 2.72219 2.73220 2.77111 2.78947 2.80722 2.84068 2.85438 3.06827 3.07864 3.09072 3.09211 3.09671 3.10421 3.11762 3.11980 3.13469 3.13954 3.14753 3.15319 3.17706 3.18076 3.18636 3.21383 3.29509 3.30373 3.31095 3.31782 3.32976 3.34579 3.37418 3.39790 3.67904 3.68827 3.70081 3.71489 3.72268 3.73826 3.74156 3.77038 3.89824 3.90160 3.91675 3.93133 3.93733 3.93919 3.94847 3.95827 5.00282 5.00379 5.00881 5.02176 5.02905 5.03762 5.05488 5.07091 5.35674 5.38233 5.39603 5.42631 5.44829 5.45398 5.48338 5.50074 5.64522 5.65837 5.66070 5.66987 5.68902 5.69755 5.71810 5.75656 49.87248 49.87938 49.90268 49.90778 49.92721 49.93578 49.94982 49.97511 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 -0.730061 0.318254 0.416046 0.412101 0.348567 -0.767755 0.406985 -0.773270 0.413761 0.351639 0.354789 -0.729134 0.313190 -0.754286 0.415394 -0.683342 0.342241 0.348106 -0.762417 0.387261 0.378315 -0.719130 0.350856 0.361891 -0.00000 0.8253 2.6651 -0.0193 2.7900 -45.8719 -45.3101 -63.7026 -9.0456 -6.5457 -4.8696 5.7563 6.3181 -12.0744 -9.0456 -6.5457 -4.8696 -49.1721 29.0707 7.9661 24.3407 25.2826 -40.1356 12.9410 -12.8131 18.1742 -19.1196 -1213.5986 -533.7439 -518.7747 -37.3698 -4.3688 -51.5487 -59.8109 -35.2157 -27.1386 -242.0463 -252.5227 -170.3551 42.1823 -35.7660 -27.6604 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-218 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.844507 RMSD=6.242e-10 PG=C01 [X(H16O8)] 0 -3.0337461646 -0.6700379577 -1.0725952895 0 -2.9875050353 -1.492452342 -1.5755183724 0 -2.6602461562 -0.8864284199 -0.188874248 0 2.7449622029 0.8638402478 0.2798474754 0 -1.1856410525 1.6326937383 -2.4329048745 0 1.6894488081 0.8352557905 1.7264315948 0 0.7988959232 1.2150526731 1.5287889346 0 -1.8208000206 -1.0108844709 1.3698525913 0 -0.9078247275 -1.3646658234 1.229457162 0 1.9746130143 1.2248686352 2.5616115658 0 -2.2013667865 -1.5140425844 2.0997320008 0 3.2041390298 0.8195122931 -0.5870581606 0 3.9900161383 0.2827186312 -0.4274496022 0 -0.9809926606 1.0263682151 -1.7106361456 0 -1.7710778807 0.4459806673 -1.6035785462 0 -0.839161034 1.6244683886 1.0432613403 0 -1.2908444895 0.7997476838 1.3076661312 0 -0.8434970754 1.5765149414 0.0660274285 0 1.1745736123 -0.7576473797 -1.7251153418 0 1.9298820526 -0.2109072891 -1.4230235121 0 0.4304466394 -0.1254164899 -1.7969495747 0 0.7700681731 -1.7083294342 0.8785911977 0 1.180580356 -0.9467650473 1.3308938101 0 0.8694047604 -1.4790759179 -0.072239694 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:-3.0337,-.67,-1.0726;-2.9875,-1.4925,-1.5755;-2.6602,-.8864,-.1889;2.745,.8638,.2798;-1.1856,1.6327,-2.4329;1.6894,.8353,1.7264;.7989,1.2151,1.5288;-1.8208,-1.0109,1.3699;-.9078,-1.3647,1.2295;1.9746,1.2249,2.5616;-2.2014,-1.514,2.0997;3.2041,.8195,-.5871;3.99,.2827,-.4274;-.981,1.0264,-1.7106;-1.7711,.446,-1.6036;-.8392,1.6245,1.0433;-1.2908,.7997,1.3077;-.8435,1.5765,.066;1.1746,-.7576,-1.7251;1.9299,-.2109,-1.423;.4304,-.1254,-1.797;.7701,-1.7083,.8786;1.1806,-.9468,1.3309;.8694,-1.4791,-.0722; 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 CONF14 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 40 493.3162959286 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) -0.0221108375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965109 0.000000 0.983509 1.548272 0.000000 6.129874 6.469596 5.700826 0.000000 3.250924 3.707879 3.681862 4.837334 0.000000 5.692893 6.180210 5.054942 1.790958 5.118802 0.000000 5.000991 5.595010 4.396846 2.338884 4.450599 0.988126 0.000000 2.748266 3.204422 1.774764 5.054591 4.674708 3.982114 3.441346 0.000000 3.209594 3.494179 2.304638 4.383018 4.740701 3.439836 3.107643 0.989139 0.000000 6.471614 7.008730 5.788322 2.435206 5.924417 0.964698 1.564970 4.563337 4.097410 0.000000 3.386570 3.758450 2.417062 5.782082 5.610566 4.560373 4.095792 0.964740 1.566187 5.015354 0.000000 6.431619 6.682716 6.120441 0.982005 4.831002 2.765279 3.227763 5.694723 4.997860 3.404434 6.471770 0.000000 7.117387 7.290754 6.756464 1.545358 5.712417 3.199549 3.857378 6.218464 5.426607 3.726122 6.924465 0.965000 0.000000 2.738373 3.223167 2.965543 4.227432 0.964979 4.356744 3.701011 3.787491 3.790323 5.198760 4.739399 4.338265 5.187534 0.000000 1.766854 2.288669 2.137129 4.910857 1.561668 4.818272 4.124071 3.311529 3.471273 5.655588 4.212048 5.091721 5.882188 0.986177 0.000000 3.815470 4.603106 3.337531 3.742632 3.493401 2.735589 1.756869 2.831141 2.995715 3.222172 3.580780 4.433303 5.223431 2.821665 3.043528 0.000000 3.296001 4.055316 2.637818 4.165124 3.833633 3.009780 2.142052 1.887620 2.199433 3.523680 2.609606 4.878037 5.582601 3.042616 2.971720 0.976776 0.000000 3.337762 4.087787 3.071098 3.664787 2.522872 3.118048 2.228852 3.057731 3.163582 3.780653 3.940978 4.169284 5.027950 1.864966 2.219481 0.978419 1.531389 0.000000 4.259509 4.229092 4.133094 3.019142 3.432974 3.836093 3.823686 4.314536 3.665290 4.790246 5.157380 2.811004 3.270017 2.798104 3.184392 4.170553 4.207319 3.567789 0.000000 4.997120 5.083926 4.800909 2.172374 3.758352 3.327361 3.467807 4.744232 4.052085 4.235655 5.583474 1.839656 2.340723 3.175967 3.763138 4.137483 4.341793 3.619915 0.980140 0.000000 3.580773 3.687847 3.566150 3.263234 2.471261 3.862925 3.604601 3.985072 3.533532 4.817133 4.902943 3.170189 3.835706 1.823792 2.282673 3.569426 3.668434 2.826692 0.979082 1.547720 0.000000 4.399339 4.493174 3.685385 3.297690 5.094432 2.834417 2.994954 2.727703 1.748295 3.589866 3.218440 3.803000 4.004757 4.153178 4.154473 3.704629 3.274434 3.748874 2.801198 2.980750 3.127215 0.000000 4.859412 5.110572 4.131015 2.613481 5.139921 1.894992 2.204155 3.002318 2.132221 2.619379 3.514325 3.300464 3.535015 4.220966 4.388981 3.282275 3.026349 3.473286 3.061861 2.947372 3.319747 0.976257 0.000000 4.109725 4.139538 3.580959 3.021744 4.413509 3.043653 3.134740 3.088047 2.205912 3.933189 3.761425 3.316554 3.601154 3.519313 3.608738 3.714233 3.429848 3.505679 1.829094 2.134826 2.236001 0.983110 1.532635 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:3.2185,-.7359,-.192;3.3698,-1.162,-1.0446;2.7999,.1281,-.4058;-2.8481,-.0437,.3491;1.1439,-2.4617,1.6207;-1.9588,1.4861,.6255;-1.1334,1.3326,1.1467;1.8395,1.6121,-.564;1.0224,1.4259,-1.0896;-2.3926,2.2531,1.0181;2.2255,2.4162,-.9315;-3.2005,-.9395,.1553;-3.8918,-.8,-.5034;.9759,-1.7067,1.0437;1.8405,-1.4772,.6287;.4481,.9563,1.8128;1.0083,1.335,1.1079;.5614,-.0081,1.6924;-.8187,-1.7433,-1.1028;-1.6855,-1.5609,-.6832;-.1942,-1.8084,-.3516;-.5235,.9631,-1.7621;-1.1061,1.3047,-1.0571;-.5632,-.01,-1.628; 1.1813556 0.7077473 0.6287399 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= 1.46D-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= 504 504 504 504 504 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.850823931443 -611.865904182496 -0.015080251053 -611.865970752104 -0.000066569608 -611.865982753233 -0.000012001129 -611.865989394659 -0.000006641426 -611.865989446506 -0.000000051847 -611.865989458564 -0.000000012058 -611.865989458860 -0.000000000296 -611.865989459 8 6.096845902265e+02 -2.433544213803e+03 7.186901434966e+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. PT896.300S Thu May 4 16:22:04 2023 -19.12850 -19.12831 -19.12789 -19.12456 -19.12224 -19.11724 -19.11510 -19.11040 -1.02747 -1.01978 -1.01616 -1.00942 -1.00675 -1.00254 -0.99486 -0.98874 -0.54280 -0.54025 -0.53827 -0.53039 -0.52865 -0.51937 -0.51890 -0.51693 -0.43909 -0.43132 -0.41095 -0.40543 -0.40117 -0.38874 -0.38585 -0.36848 -0.32994 -0.32906 -0.32772 -0.32464 -0.32210 -0.31888 -0.31731 -0.31174 0.00554 0.03594 0.04816 0.06118 0.07518 0.08091 0.09936 0.10384 0.11251 0.12772 0.12862 0.14124 0.14558 0.14792 0.15606 0.15872 0.17290 0.17576 0.17754 0.19228 0.19414 0.19852 0.20973 0.21563 0.21893 0.22469 0.23606 0.23947 0.25123 0.25360 0.26002 0.26161 0.26681 0.27396 0.27729 0.27979 0.28187 0.28915 0.29096 0.32200 0.33937 0.34259 0.38347 0.42120 0.42941 0.43944 0.45538 0.47136 0.48010 0.49035 0.50218 0.50354 0.51549 0.52646 0.53076 0.53931 0.54836 0.55661 0.56186 0.56775 0.57738 0.58232 0.59672 0.60895 0.63328 0.64198 0.65818 0.66458 0.66886 0.68010 0.68862 0.70997 0.72237 0.72566 0.73727 0.75139 0.76626 0.77793 0.78919 0.79194 0.81013 0.81803 0.83390 0.84869 0.85812 0.86494 0.86858 0.87701 0.88502 0.89872 0.90797 0.91132 0.92088 0.92476 0.93055 0.93383 0.95608 0.96072 0.96810 0.98016 0.98876 0.99599 1.00370 1.01561 1.02438 1.02608 1.04189 1.04351 1.05287 1.05793 1.07124 1.08181 1.08381 1.09464 1.10475 1.10987 1.11223 1.11927 1.12779 1.14202 1.14871 1.16255 1.18858 1.19476 1.20995 1.22490 1.23487 1.24000 1.24382 1.26970 1.27815 1.28920 1.30483 1.32539 1.32760 1.33277 1.34608 1.35714 1.37762 1.38565 1.38786 1.42080 1.42569 1.43641 1.44801 1.46975 1.50077 1.51079 1.52000 1.52444 1.53071 1.54229 1.55114 1.57171 1.58149 1.58868 1.60746 1.64040 1.64116 1.66065 1.68627 1.70965 1.71881 1.75779 1.82479 1.83897 1.84663 1.88281 1.91085 1.92069 2.03434 2.06507 2.07131 2.08509 2.11807 2.17526 2.19758 2.19770 2.20863 2.22442 2.24476 2.30144 2.34710 2.34771 2.67113 2.71985 2.72156 2.72648 2.73473 2.74155 2.75363 2.76655 2.80749 2.85045 2.85737 2.87007 2.90391 2.94705 2.98534 2.99433 3.08980 3.12330 3.12723 3.15434 3.15969 3.17262 3.20497 3.22438 3.23356 3.24902 3.25164 3.27180 3.29477 3.30649 3.32465 3.32606 3.35045 3.36000 3.37389 3.38446 3.40679 3.41790 3.42146 3.43894 3.45082 3.45717 3.47007 3.48617 3.49902 3.50460 3.50721 3.52348 3.53381 3.53578 3.54799 3.57475 3.58416 3.59238 3.61090 3.63136 3.78810 3.80201 3.82999 3.83852 3.85241 3.92192 3.96987 3.98965 4.01851 4.04088 4.04255 4.05713 4.07371 4.10762 4.14720 4.16105 4.16595 4.17136 4.18070 4.19600 4.20612 4.23800 4.26961 4.29275 4.31107 4.32523 4.33366 4.34697 4.36991 4.38784 4.39645 4.40772 4.63468 4.64004 4.64507 4.64906 4.65188 4.74531 4.77309 4.77886 4.82282 4.83962 4.85552 4.87237 4.88680 4.89986 4.90689 4.91063 5.01593 5.02926 5.03353 5.04080 5.04301 5.12957 5.14454 5.14975 5.17738 5.20262 5.20650 5.21831 5.22532 5.23264 5.24731 5.27046 5.27859 5.28143 5.28892 5.29685 5.31543 5.32362 5.34008 5.35428 5.36455 5.37380 5.37571 5.38879 5.39267 5.39902 5.41617 5.42288 5.43941 5.45351 5.46444 5.46881 5.47746 5.51464 5.51842 5.56224 5.57114 5.58624 5.58855 5.59421 5.59859 5.60761 5.61628 5.61827 5.63097 5.64809 5.67034 5.69345 5.71670 5.73841 5.75314 5.77228 5.78275 5.79045 5.79683 5.86871 5.88440 5.89752 5.91366 5.96351 6.93390 6.95148 6.95642 6.96372 6.98809 6.98929 7.00069 7.00615 7.02497 7.03311 7.05345 7.06495 7.08124 7.10829 7.11800 7.16811 14.35799 14.36384 14.36768 14.37447 14.38355 14.38703 14.38921 14.39285 14.39610 14.39766 14.40075 14.40506 14.41947 14.44004 14.44841 14.45147 14.45572 14.46103 14.47542 14.48167 14.49635 14.50793 14.51688 14.52012 14.66408 14.66747 14.67273 14.68202 14.68374 14.68688 14.70192 14.71479 15.05654 15.06046 15.06460 15.06771 15.07441 15.08570 15.08686 15.09385 50.00444 50.00852 50.02399 50.03323 50.03974 50.06775 50.07967 50.08546 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 -0.792986 0.292316 0.484407 0.469835 0.305300 -0.754410 0.459902 -0.757618 0.462881 0.308861 0.311149 -0.771961 0.288488 -0.747154 0.468988 -0.750378 0.355944 0.378898 -0.846926 0.432156 0.421234 -0.773379 0.355953 0.398499 -0.00000 0.8512 2.5654 0.0343 2.7032 -45.5977 -44.9114 -62.7131 -8.7219 -6.2871 -4.7303 5.4764 6.1627 -11.6390 -8.7219 -6.2871 -4.7303 -46.8306 28.4560 7.5711 23.5885 24.1160 -38.5216 12.3966 -12.5810 17.7249 -18.6286 -1206.1508 -532.2840 -509.9585 -35.9564 -2.1062 -49.7526 -58.3158 -33.8835 -25.8135 -239.2849 -252.4914 -167.3034 40.8030 -35.2081 -26.8736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-218 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8659895 RMSD=8.539e-09 Dipole=-0.4187027,-0.1399227,0.9675473 Quadrupole=0.7321244,-6.1003439,5.3682195,6.183095,7.2960342,-2.7829115 PG=C01 [X(H16O8)] 0 -3.0337461646 -0.6700379577 -1.0725952895 0 -2.9875050353 -1.492452342 -1.5755183724 0 -2.6602461562 -0.8864284199 -0.188874248 0 2.7449622029 0.8638402478 0.2798474754 0 -1.1856410525 1.6326937383 -2.4329048745 0 1.6894488081 0.8352557905 1.7264315948 0 0.7988959232 1.2150526731 1.5287889346 0 -1.8208000206 -1.0108844709 1.3698525913 0 -0.9078247275 -1.3646658234 1.229457162 0 1.9746130143 1.2248686352 2.5616115658 0 -2.2013667865 -1.5140425844 2.0997320008 0 3.2041390298 0.8195122931 -0.5870581606 0 3.9900161383 0.2827186312 -0.4274496022 0 -0.9809926606 1.0263682151 -1.7106361456 0 -1.7710778807 0.4459806673 -1.6035785462 0 -0.839161034 1.6244683886 1.0432613403 0 -1.2908444895 0.7997476838 1.3076661312 0 -0.8434970754 1.5765149414 0.0660274285 0 1.1745736123 -0.7576473797 -1.7251153418 0 1.9298820526 -0.2109072891 -1.4230235121 0 0.4304466394 -0.1254164899 -1.7969495747 0 0.7700681731 -1.7083294342 0.8785911977 0 1.180580356 -0.9467650473 1.3308938101 0 0.8694047604 -1.4790759179 -0.072239694