Gaussian 16 GINC-CIBELES2-046 LAMSABHI Optimization 5H2O-solo/ CONF19 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3555,.6448,2.0886;.1056,.0549,2.6924;-.9355,.0529,1.5554;-1.2236,-1.3337,-.0403;.0538,-1.8196,-1.0994;.7801,-1.9906,-.4918;.5899,.6715,-1.9876;1.3475,.6018,-2.5759;.261,-.9336,-1.4789;.9597,1.0226,-1.1425;-1.909,-.9698,.5674;-2.408,-.3536,.0207;1.5309,1.5406,.3783;.8446,1.226,1.0131;1.4471,2.4988,.383; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071297/Gau-17554.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071297/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-solo/ CONF19 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 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 (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 1 1 1 3 4 4 5 5 7 7 7 10 11 13 13 2 3 14 11 5 11 6 9 8 9 10 13 12 14 15 0.9618 0.9854 1.7131 1.7233 1.729 0.9857 0.9623 0.9859 0.9617 1.7156 0.987 1.7051 0.9631 0.9864 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 6 8 8 9 3 3 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 9 10 10 4 12 12 14 15 15 104.6834 105.4417 106.0409 102.7563 97.9599 104.1345 105.3448 104.7398 98.6703 100.3514 103.7933 104.2686 104.1261 106.1314 104.7185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 4 9 10 14 3 4 9 10 14 11 11 7 13 13 11 11 7 13 13 7 2 1 4 5 7 2 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.6954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.498 174.4079 175.7488 178.5024 179.7087 175.2794 180.1545 179.6662 179.9665 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 4 4 6 6 6 6 9 9 8 8 9 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 3 12 3 12 14 15 14 15 -76.8346 175.8172 33.9951 -73.3531 120.272 -128.5243 9.8045 121.0083 176.5021 68.7464 72.1616 -35.5941 42.8041 148.8989 -63.159 42.9357 -156.2723 93.7118 -48.1914 -158.2073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 175 A 170 A 260 175 210.4173512656 15 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= 170 RedAO= T EigKep= 3.77D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 45 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00015 0.00057 0.00225 0.00376 0.00487 0.00948 0.01382 0.01548 0.01911 0.02050 0.02660 0.02860 0.03336 0.04196 0.04407 0.04741 0.05221 0.06312 0.06742 0.07581 0.07628 0.08902 0.08910 0.09445 0.10830 0.12237 0.14375 0.17065 0.46464 0.47276 0.49751 0.50224 0.51774 0.54254 0.54816 0.55251 0.55559 0.61225 -1.91022988e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.82376 1.86322 3.31604 3.32045 3.32722 1.86302 1.82387 1.86332 1.82368 3.31880 1.86367 3.31557 1.82376 1.86373 1.82356 1.83657 1.92008 1.89299 1.90271 1.85507 1.83509 1.92848 1.83716 1.86770 1.87404 1.93706 1.83687 1.89602 1.92299 1.83802 3.11466 3.09900 3.10425 3.09807 3.10684 3.15267 3.15777 3.20285 3.14659 3.15225 -1.75200 2.53828 0.30145 -1.69145 2.06104 -2.16164 0.06764 2.12814 2.62528 0.62496 0.60716 -1.39317 1.42269 -2.79432 -0.53901 1.52716 -2.49791 1.78523 -0.44738 -2.44741 0.00002 0.00004 0.00001 -0.00003 -0.00006 0.00002 0.00002 0.00004 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00004 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00006 0.00001 0.00002 -0.00004 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00004 0.00005 0.00005 0.00006 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00004 0.00005 0.00005 0.00006 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00005 -0.00004 1.82376 1.86322 3.31605 3.32046 3.32724 1.86301 1.82387 1.86332 1.82368 3.31881 1.86367 3.31557 1.82376 1.86373 1.82356 1.83657 1.92007 1.89298 1.90269 1.85506 1.83510 1.92846 1.83716 1.86769 1.87403 1.93706 1.83687 1.89601 1.92297 1.83802 3.11467 3.09901 3.10425 3.09808 3.10684 3.15266 3.15777 3.20286 3.14660 3.15224 -1.75200 2.53828 0.30143 -1.69147 2.06107 -2.16164 0.06768 2.12816 2.62532 0.62501 0.60721 -1.39310 1.42268 -2.79433 -0.53901 1.52716 -2.49795 1.78522 -0.44743 -2.44745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000021 0.000071 0.000024 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.769094e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 7 7 7 10 11 13 13 2 3 14 11 5 11 6 9 8 9 10 13 12 14 15 0.9651 0.986 1.7548 1.7571 1.7607 0.9859 0.9652 0.986 0.965 1.7562 0.9862 1.7545 0.9651 0.9862 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 8 8 9 3 3 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 9 10 10 4 12 12 14 15 15 105.228 110.0126 108.4605 109.017 106.2876 105.1431 110.4936 105.2612 107.0114 107.3744 110.9852 105.2451 108.6337 110.1789 105.3109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 3 4 9 10 14 3 4 9 10 11 11 7 13 13 11 11 7 13 7 2 1 4 5 7 2 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.4566 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.5599 177.8602 177.5065 178.0088 180.6344 180.927 183.5097 180.2861 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 14 14 2 2 3 3 4 4 6 6 6 6 9 9 8 8 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 3 12 3 12 14 15 14 -100.3821 145.4329 17.272 -96.913 118.0891 -123.8528 3.8756 121.9337 150.4174 35.8073 34.7875 -79.8226 81.5143 -160.1029 -30.8828 87.5 -143.12 102.2864 -25.6328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0106588598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3555,.6447,2.0886;.1056,.0549,2.6924;-.9355,.0528,1.5554;-1.2236,-1.3337,-.0403;.0538,-1.8196,-1.0994;.7801,-1.9906,-.4918;.5899,.6715,-1.9876;1.3475,.6018,-2.5759;.261,-.9336,-1.4789;.9597,1.0226,-1.1425;-1.909,-.9698,.5674;-2.408,-.3536,.0207;1.5309,1.5406,.3783;.8446,1.2259,1.0131;1.4471,2.4988,.383; 0.000000 0.961773 0.000000 0.985399 1.541582 0.000000 3.033174 3.341024 2.133479 0.000000 4.050181 4.230096 3.395942 1.729018 0.000000 3.859160 3.844174 3.362969 2.156427 0.962257 0.000000 4.184549 4.745197 3.906702 3.331889 2.698489 3.059473 0.000000 4.965892 5.440216 4.751917 4.097043 3.117187 3.374313 0.961698 0.000000 3.949520 4.289625 3.407565 2.105612 0.985892 1.536638 1.715581 2.177450 0.000000 3.508978 4.046248 3.436651 3.396090 2.983342 3.087854 0.986996 1.543383 2.104256 0.000000 2.708196 3.102299 1.723312 0.985651 2.711633 3.065163 3.932746 4.791139 2.982871 3.888791 0.000000 3.079864 3.690894 2.165363 1.538510 3.076354 3.620233 3.751135 4.664559 3.115803 3.819362 0.963104 0.000000 2.699360 3.097391 3.111568 4.002977 3.956771 3.713475 2.690369 3.105154 3.344157 1.705103 4.262722 4.385203 0.000000 1.713125 2.176510 2.199713 3.455254 3.789888 3.551738 3.062153 3.677448 3.348804 2.168285 3.549979 3.749509 0.986449 0.000000 3.097825 3.620183 3.610264 4.690395 4.773588 4.622191 3.113428 3.516150 4.081030 2.178053 4.830003 4.809235 0.961863 1.542854 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.4099,1.7089,.0935;-1.7302,1.8253,.9929;-1.6473,.7809,-.138;-1.2783,-1.3183,-.0443;.078,-1.9934,.7888;.0807,-1.5072,1.6192;1.9323,-.689,-.6748;2.7903,-.9107,-.3013;.7907,-1.5667,.2577;1.737,.2169,-.335;-1.9946,-.8582,-.5411;-1.7271,-.9294,-1.4636;1.2828,1.741,.2798;.2989,1.7455,.2095;1.577,2.3888,-.3675; 2.2094781 2.1443239 1.2470458 -19.12240 -19.12228 -19.12211 -19.12170 -19.12156 -1.02760 -1.01642 -1.01638 -0.99876 -0.99825 -0.53420 -0.53126 -0.52987 -0.52977 -0.52817 -0.42991 -0.42199 -0.39923 -0.39737 -0.37951 -0.32540 -0.32401 -0.32322 -0.32023 -0.31866 0.01074 0.05474 0.05742 0.07313 0.09158 0.11924 0.12748 0.13001 0.13350 0.15433 0.16164 0.17069 0.17571 0.17948 0.18883 0.20437 0.21713 0.22440 0.23379 0.23854 0.25396 0.26151 0.27395 0.29703 0.30065 0.34289 0.35734 0.36774 0.40612 0.42048 0.48552 0.50232 0.51510 0.52307 0.53721 0.57310 0.59067 0.63957 0.64313 0.65154 0.91497 0.92460 0.93150 0.97486 0.98277 1.00041 1.00775 1.02328 1.02738 1.04492 1.07799 1.08309 1.09804 1.10682 1.11459 1.17922 1.20818 1.26163 1.28202 1.30354 1.30933 1.33435 1.35108 1.36380 1.37442 1.40907 1.42912 1.44399 1.45002 1.47940 1.57271 1.59584 1.62201 1.62731 1.65354 1.69242 1.73171 1.75413 1.79082 1.81166 2.01018 2.01913 2.03544 2.04351 2.05608 2.29749 2.32356 2.33383 2.39433 2.40909 2.59940 2.61660 2.62796 2.66512 2.67880 2.73117 2.74270 2.77882 2.80494 2.80881 3.05929 3.07150 3.08859 3.09466 3.10729 3.11641 3.13298 3.16143 3.16758 3.18958 3.29293 3.30428 3.32714 3.33610 3.35842 3.64806 3.70099 3.70557 3.73863 3.74816 3.88322 3.90424 3.91504 3.91929 3.94474 4.98091 4.99444 5.00644 5.00869 5.04062 5.38996 5.39711 5.41007 5.41347 5.41837 5.65920 5.66944 5.67110 5.68048 5.68935 49.87168 49.87500 49.91742 49.92139 49.95698 1-A. 2.3971 1.9996 1.1570 3.3291 -33.9878 -40.7837 -29.3112 -1.1339 -1.7763 0.0518 0.7064 -6.0895 5.3830 -1.1339 -1.7763 0.0518 43.5916 28.2400 5.5410 12.8650 2.1449 5.7353 -14.3327 -1.1498 -6.8476 -15.6683 -474.5505 -533.6060 -78.2025 -39.7033 -14.1670 24.2291 13.4962 10.4178 -2.3663 -161.0854 -97.4111 -92.5024 -1.8049 -26.3565 0.7548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3757,.7702,2.1514;.0743,.3041,2.8666;-.8904,.0776,1.6744;-1.2724,-1.3589,-.024;-.2709,-1.752,-1.4178;.4043,-2.3878,-1.1506;1.0023,.5996,-2.0177;1.8669,.4494,-2.4194;.2244,-.9298,-1.6432;1.1893,1.0462,-1.1586;-1.7963,-1.1336,.7801;-2.6263,-.7694,.4484;1.465,1.8001,.4016;.8024,1.4495,1.0424;1.2916,2.7479,.3486; 0.000000 0.965095 0.000000 0.985976 1.550300 0.000000 3.173227 3.596475 2.256969 0.000000 4.371683 4.764720 3.645922 1.760691 0.000000 4.635157 4.846944 3.966735 2.266936 0.965152 0.000000 4.394304 4.980510 4.181717 3.603426 2.740642 3.167697 0.000000 5.101411 5.583576 4.949747 4.343112 3.227965 3.434997 0.965047 0.000000 4.201043 4.677915 3.641941 2.246349 0.986027 1.549508 1.756232 2.280879 0.000000 3.671717 4.242201 3.645433 3.623749 3.166960 3.522673 0.986210 1.550794 2.251756 0.000000 2.742814 3.149558 1.757106 0.985866 2.745925 3.184865 4.320238 5.114883 3.161842 4.174238 0.000000 3.214843 3.780600 2.287667 1.550387 3.161633 3.789491 4.595933 5.467914 3.539309 4.520761 0.965092 0.000000 2.740602 3.201338 3.183558 4.201578 4.352093 4.590510 2.740127 3.153336 3.629319 1.754523 4.402971 4.831428 0.000000 1.754775 2.273716 2.268722 3.650878 4.177838 4.437669 3.182299 3.757332 3.634196 2.270859 3.673508 4.126969 0.986244 0.000000 3.152975 3.714084 3.694496 4.855736 5.080412 5.423131 3.209120 3.643568 4.316369 2.275440 4.978704 5.265994 0.964988 1.551287 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.6582,1.615,.1029;-2.0374,1.8135,.9679;-1.8097,.65,-.0311;-1.1773,-1.5159,-.0859;.3636,-2.2538,.3394;.4085,-2.3581,1.2978;2.2293,-.3773,-.3742;3.0177,-.4233,.1805;1.0584,-1.5895,.1197;1.8296,.5041,-.1847;-2.0337,-1.0731,-.292;-2.1998,-1.2629,-1.2236;1.0489,2.0397,.1481;.0718,1.9083,.124;1.2388,2.6696,-.558; 2.0392772 2.0293148 1.0621185 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 6.89D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 9.43085312e-01 7.86711592e-01 4.55212078e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 -0.000061811 0.002772024 0.000229739 0.001621441 -0.001726515 0.003096881 -0.001615331 -0.001274242 -0.000688004 0.000730611 -0.000763447 -0.001321574 -0.001911699 -0.002453865 -0.000689955 0.002692714 -0.001838515 0.001747096 -0.002481574 -0.000270945 -0.001204426 0.002506320 0.000183499 -0.003117930 0.000282598 0.001658715 -0.001045040 0.000306722 0.001077810 0.001411599 -0.001039569 -0.000613607 0.001710409 -0.002437723 0.001263510 -0.000998197 0.001869400 -0.001053366 -0.000755356 -0.000991874 -0.000642818 0.001514847 0.000529774 0.003681761 0.000109912 0.003681761 0.001638899 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395437218592 -382.395437607966 -0.000000389374 -382.395437608013 -0.000000000047 -382.395437613170 -0.000000005158 -382.395437613234 -0.000000000064 -382.395437613234 -0.000000000000 -382.395437613 6 3.810719134524e+02 -1.311491431221e+03 3.445908907099e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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) PT6194.800S Sat Apr 22 18:31:41 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.757343 0.314390 0.444382 0.429503 -0.739592 0.310743 -0.769365 0.323830 0.435348 0.443949 -0.743559 0.306943 -0.759377 0.439687 0.320462 -0.00000 -19.12277 -19.12273 -19.12273 -19.12272 -19.12265 -1.02318 -1.01395 -1.01389 -0.99852 -0.99847 -0.53370 -0.53100 -0.53022 -0.53013 -0.52904 -0.42911 -0.42438 -0.39554 -0.39120 -0.37321 -0.32545 -0.32455 -0.32349 -0.32167 -0.32004 0.01171 0.05119 0.05178 0.08429 0.08977 0.11215 0.12700 0.13210 0.13377 0.14719 0.15426 0.16555 0.17224 0.18883 0.19095 0.19622 0.21192 0.21786 0.23149 0.24487 0.25227 0.25916 0.27597 0.28951 0.29032 0.32517 0.33650 0.34571 0.36142 0.39509 0.48287 0.49862 0.50726 0.51949 0.53808 0.58319 0.58876 0.60240 0.63557 0.63730 0.89642 0.94339 0.94984 0.97096 0.97440 0.98704 1.01199 1.01923 1.02288 1.02728 1.07776 1.08135 1.08995 1.10079 1.11433 1.22408 1.23103 1.25999 1.28325 1.29437 1.30159 1.30526 1.31346 1.33386 1.36501 1.36860 1.38955 1.40501 1.42091 1.44328 1.55076 1.59655 1.60652 1.61912 1.62780 1.70291 1.74077 1.75151 1.78441 1.79191 2.01562 2.02574 2.02924 2.03274 2.05043 2.26846 2.29924 2.30159 2.34570 2.35115 2.55726 2.56569 2.57418 2.59043 2.60477 2.69631 2.70032 2.73683 2.76208 2.76759 3.07132 3.08810 3.09211 3.10416 3.10533 3.11736 3.12218 3.15722 3.16156 3.18280 3.28989 3.29139 3.31757 3.32004 3.34521 3.63821 3.68756 3.69660 3.72559 3.73273 3.88309 3.89371 3.90034 3.90909 3.91874 4.97953 4.98602 4.99256 4.99666 5.00498 5.37316 5.38777 5.39054 5.40507 5.40824 5.65066 5.65409 5.66055 5.66174 5.66703 49.85890 49.86320 49.90589 49.90791 49.92604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.748632 0.317304 0.432569 0.435971 -0.755401 0.317288 -0.756387 0.320612 0.441860 0.430965 -0.754576 0.317933 -0.748693 0.430023 0.319163 -0.00000 4.25204867e-01 4.24566077e-01 6.46008856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0808 1.0791 1.6420 2.2425 -31.5610 -36.5774 -28.3154 0.3819 3.0066 -3.6421 0.5903 -4.4262 3.8359 0.3819 3.0066 -3.6421 28.9575 24.2671 3.8716 4.3441 2.7745 8.8130 -11.2434 -6.7287 1.6056 -22.7337 -512.2715 -591.9091 -43.3129 -19.9167 34.4778 24.7907 -40.3500 9.6131 -6.3873 -193.5331 -90.8968 -76.2841 13.7525 -18.4165 0.2420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3954376 5.948E-9 3.733E-5 2.0110263,0.9810021,-2.9920284,-3.1189289,-2.1182559,-0.8905278 C01 [X(H10O5)] 0.8652055 0.0535239 0.164127 0.000036009 0.000063826 -0.000027614 -0.000012400 -0.000014470 0.000012631 -0.000058699 -0.000066304 0.000027807 0.000053316 -0.000021927 -0.000064069 -0.000091796 -0.000023257 0.000046676 0.000022273 -0.000007808 0.000004150 -0.000008278 -0.000093172 0.000035239 0.000023736 0.000035447 0.000012022 0.000023631 0.000059678 0.000011298 0.000016822 0.000042530 -0.000044604 0.000012681 0.000035490 0.000009671 0.000008930 0.000008263 0.000000909 -0.000034667 -0.000051454 -0.000010909 0.000004610 0.000045070 -0.000000991 0.000003832 -0.000011913 -0.000012217 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3757,.7702,2.1514;.0743,.3041,2.8666;-.8904,.0776,1.6744;-1.2724,-1.3589,-.024;-.2709,-1.752,-1.4178;.4043,-2.3878,-1.1506;1.0023,.5996,-2.0177;1.8669,.4494,-2.4194;.2244,-.9298,-1.6432;1.1893,1.0462,-1.1586;-1.7963,-1.1336,.7801;-2.6263,-.7694,.4484;1.465,1.8001,.4016;.8024,1.4495,1.0424;1.2916,2.7479,.3486; Gaussian 16 GINC-CIBELES2-046 LAMSABHI Optimization 5H2O-solo/ CONF19 water EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3757,.7702,2.1514;.0743,.3041,2.8666;-.8904,.0776,1.6744;-1.2724,-1.3589,-.024;-.2709,-1.752,-1.4178;.4043,-2.3878,-1.1506;1.0023,.5996,-2.0177;1.8669,.4494,-2.4194;.2244,-.9298,-1.6432;1.1893,1.0462,-1.1586;-1.7963,-1.1336,.7801;-2.6263,-.7694,.4484;1.465,1.8001,.4016;.8024,1.4495,1.0424;1.2916,2.7479,.3486; Optimization 5H2O-solo/ CONF19 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 7 7 7 10 11 13 13 2 3 14 11 5 11 6 9 8 9 10 13 12 14 15 0.9651 0.986 1.7548 1.7571 1.7607 0.9859 0.9652 0.986 0.965 1.7562 0.9862 1.7545 0.9651 0.9862 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 6 8 8 9 3 3 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 9 10 10 4 12 12 14 15 15 105.228 110.0126 108.4605 109.017 106.2876 105.1431 110.4936 105.2612 107.0114 107.3744 110.9852 105.2451 108.6337 110.1789 105.3109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 4 9 10 14 3 4 9 10 14 11 11 7 13 13 11 11 7 13 13 7 2 1 4 5 7 2 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.4566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.5599 177.8602 177.5065 178.0088 180.6344 180.927 183.5097 180.2861 180.6105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 4 4 6 6 6 6 9 9 8 8 9 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 3 12 3 12 14 15 14 15 -100.3821 145.4329 17.272 -96.913 118.0891 -123.8528 3.8756 121.9337 150.4174 35.8073 34.7875 -79.8226 81.5143 -160.1029 -30.8828 87.5 -143.12 102.2864 -25.6328 -140.2264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00032 0.00169 0.00186 0.00369 0.00381 0.00440 0.00677 0.00776 0.00825 0.01023 0.01285 0.01435 0.01441 0.01468 0.01593 0.01771 0.01790 0.01851 0.01908 0.01940 0.01962 0.02005 0.02175 0.06391 0.06634 0.06752 0.06856 0.07014 0.43738 0.43778 0.45052 0.45545 0.45780 0.52665 0.52671 0.52690 0.52716 0.52726 Angle between quadratic step and forces= 74.68 degrees. 1 2 3 0.00940346 0.00005195 0.00000000 0.00003545 0.00000984 0.00000984 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.82376 1.86322 3.31604 3.32045 3.32722 1.86302 1.82387 1.86332 1.82368 3.31880 1.86367 3.31557 1.82376 1.86373 1.82356 1.83657 1.92008 1.89299 1.90271 1.85507 1.83509 1.92848 1.83716 1.86770 1.87404 1.93706 1.83687 1.89602 1.92299 1.83802 3.11466 3.09900 3.10425 3.09807 3.10684 3.15267 3.15777 3.20285 3.14659 3.15225 -1.75200 2.53828 0.30145 -1.69145 2.06104 -2.16164 0.06764 2.12814 2.62528 0.62496 0.60716 -1.39317 1.42269 -2.79432 -0.53901 1.52716 -2.49791 1.78523 -0.44738 -2.44741 0.00002 0.00004 0.00001 -0.00003 -0.00006 0.00002 0.00002 0.00004 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00004 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00006 0.00001 0.00002 -0.00004 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00029 -0.00006 -0.00291 -0.00486 0.00039 0.00004 0.00027 0.00002 -0.00303 0.00001 -0.00137 -0.00002 -0.00005 -0.00002 0.00006 0.00242 -0.00165 0.00082 -0.00005 -0.00008 0.00654 -0.00001 0.00278 0.00301 -0.00070 0.00006 0.00442 0.00021 0.00010 -0.00315 0.00184 0.00063 -0.00061 -0.00051 0.00234 -0.00023 0.00034 -0.00139 0.00090 0.00881 0.00823 0.01094 0.01035 -0.01512 -0.01247 -0.01533 -0.01268 -0.00936 -0.01429 -0.01051 -0.01543 0.00060 0.00139 0.00002 0.00081 0.00928 0.00646 0.01761 0.01478 0.00002 0.00029 -0.00006 -0.00291 -0.00486 0.00040 0.00004 0.00027 0.00002 -0.00303 0.00000 -0.00137 -0.00002 -0.00005 -0.00002 0.00007 0.00243 -0.00166 0.00083 -0.00006 -0.00008 0.00654 -0.00002 0.00275 0.00301 -0.00070 0.00006 0.00439 0.00021 0.00011 -0.00316 0.00183 0.00061 -0.00063 -0.00054 0.00235 -0.00024 0.00034 -0.00140 0.00091 0.00881 0.00823 0.01093 0.01035 -0.01512 -0.01247 -0.01533 -0.01267 -0.00936 -0.01429 -0.01050 -0.01544 0.00060 0.00139 0.00002 0.00081 0.00929 0.00646 0.01761 0.01478 1.82378 1.86351 3.31598 3.31754 3.32236 1.86341 1.82391 1.86359 1.82369 3.31577 1.86367 3.31419 1.82374 1.86368 1.82355 1.83664 1.92251 1.89133 1.90353 1.85501 1.83502 1.93502 1.83713 1.87045 1.87705 1.93636 1.83694 1.90041 1.92320 1.83813 3.11150 3.10084 3.10485 3.09744 3.10630 3.15501 3.15753 3.20319 3.14519 3.15316 -1.74319 2.54652 0.31238 -1.68110 2.04592 -2.17411 0.05232 2.11547 2.61592 0.61066 0.59666 -1.40861 1.42329 -2.79293 -0.53899 1.52798 -2.48862 1.79170 -0.42976 -2.43263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000021 0.035458 0.009406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109592e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.4355551474 15 15 15 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) -0.0096598248 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965095 0.000000 0.985976 1.550300 0.000000 3.173227 3.596475 2.256969 0.000000 4.371683 4.764720 3.645922 1.760691 0.000000 4.635157 4.846944 3.966735 2.266936 0.965152 0.000000 4.394304 4.980510 4.181717 3.603426 2.740642 3.167697 0.000000 5.101411 5.583576 4.949747 4.343112 3.227965 3.434997 0.965047 0.000000 4.201043 4.677915 3.641941 2.246349 0.986027 1.549508 1.756232 2.280879 0.000000 3.671717 4.242201 3.645433 3.623749 3.166960 3.522673 0.986210 1.550794 2.251756 0.000000 2.742814 3.149558 1.757106 0.985866 2.745925 3.184865 4.320238 5.114883 3.161842 4.174238 0.000000 3.214843 3.780600 2.287667 1.550387 3.161633 3.789491 4.595933 5.467914 3.539309 4.520761 0.965092 0.000000 2.740602 3.201338 3.183558 4.201578 4.352093 4.590510 2.740127 3.153336 3.629319 1.754523 4.402971 4.831428 0.000000 1.754775 2.273716 2.268722 3.650878 4.177838 4.437669 3.182299 3.757332 3.634196 2.270859 3.673508 4.126969 0.986244 0.000000 3.152975 3.714084 3.694496 4.855736 5.080412 5.423131 3.209120 3.643568 4.316369 2.275440 4.978704 5.265994 0.964988 1.551287 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.6582,1.615,.1029;-2.0374,1.8135,.9679;-1.8097,.65,-.0311;-1.1773,-1.5159,-.0859;.3636,-2.2538,.3394;.4085,-2.3581,1.2978;2.2293,-.3773,-.3742;3.0177,-.4233,.1805;1.0584,-1.5895,.1197;1.8296,.5041,-.1847;-2.0337,-1.0731,-.292;-2.1998,-1.2629,-1.2236;1.0489,2.0397,.1481;.0718,1.9083,.124;1.2388,2.6696,-.558; 2.0392772 2.0293148 1.0621185 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= 170 RedAO= T EigKep= 6.89D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395437613239 -382.395437613 1 3.810719137884e+02 -1.311491442808e+03 3.445909019607e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=113642406. 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= 14535 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.11D+01 1.39D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 9.10D-01 1.78D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.20D-03 1.56D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.85D-05 4.48D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.46D-08 1.97D-05. 21 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.67D-11 5.64D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.16D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 249 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.203 -0.021 54.817 -0.032 -0.299 48.997 50.702 0.023 50.053 0.139 -0.404 46.948 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT764.900S Sat Apr 22 18:33:18 2023 -19.12277 -19.12273 -19.12273 -19.12272 -19.12265 -1.02318 -1.01395 -1.01389 -0.99852 -0.99847 -0.53370 -0.53100 -0.53022 -0.53013 -0.52904 -0.42911 -0.42438 -0.39554 -0.39120 -0.37321 -0.32545 -0.32455 -0.32349 -0.32167 -0.32004 0.01171 0.05119 0.05178 0.08429 0.08977 0.11215 0.12700 0.13210 0.13377 0.14719 0.15426 0.16555 0.17224 0.18883 0.19095 0.19622 0.21192 0.21786 0.23149 0.24487 0.25227 0.25916 0.27597 0.28951 0.29032 0.32517 0.33650 0.34571 0.36142 0.39509 0.48287 0.49862 0.50726 0.51949 0.53808 0.58319 0.58876 0.60240 0.63557 0.63730 0.89642 0.94339 0.94984 0.97096 0.97440 0.98704 1.01199 1.01923 1.02288 1.02728 1.07776 1.08135 1.08995 1.10079 1.11433 1.22408 1.23103 1.25999 1.28325 1.29437 1.30159 1.30526 1.31346 1.33386 1.36501 1.36860 1.38955 1.40501 1.42091 1.44328 1.55076 1.59655 1.60652 1.61912 1.62780 1.70291 1.74077 1.75151 1.78441 1.79191 2.01562 2.02574 2.02924 2.03274 2.05043 2.26846 2.29924 2.30159 2.34570 2.35115 2.55726 2.56569 2.57418 2.59043 2.60477 2.69631 2.70032 2.73683 2.76208 2.76759 3.07132 3.08810 3.09211 3.10416 3.10533 3.11736 3.12218 3.15722 3.16156 3.18280 3.28989 3.29139 3.31757 3.32004 3.34521 3.63821 3.68756 3.69660 3.72559 3.73273 3.88309 3.89371 3.90034 3.90909 3.91874 4.97953 4.98602 4.99256 4.99666 5.00498 5.37316 5.38777 5.39054 5.40507 5.40824 5.65066 5.65409 5.66055 5.66174 5.66703 49.85890 49.86320 49.90589 49.90791 49.92604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.748632 0.317304 0.432569 0.435971 -0.755401 0.317288 -0.756387 0.320612 0.441860 0.430965 -0.754576 0.317933 -0.748693 0.430023 0.319163 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.001242 0.003748 -0.004810 -0.000673 0.000493 0.00000 4.25204907e-01 4.24566003e-01 6.46008921e-01 5.52032358e+01 -2.08670852e-02 5.48165889e+01 -3.16144597e-02 -2.99407063e-01 4.89971167e+01 -18.1267 -9.7586 -0.0007 0.0003 0.0009 5.7828 26.8844 34.0022 59.0803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0476 33.3518 59.0703 63.7326 177.8071 212.4513 213.0711 224.7839 252.7214 256.5898 264.7283 269.7645 275.3156 286.2472 425.3156 438.3510 454.5838 480.8917 500.7179 656.8439 704.5036 796.6532 808.7355 876.2092 1602.8131 1613.7513 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0.151055e+01 0.179136 0.412476 9 0.141917e+01 0.152034 0.350071 10 0.140825e+01 0.148680 0.342349 11 0.138645e+01 0.141905 0.326748 12 0.137371e+01 0.137894 0.317512 13 0.136027e+01 0.133625 0.307683 14 0.133555e+01 0.125659 0.289340 15 0.114734e+01 0.059693 0.137449 16 0.113713e+01 0.055810 0.128506 17 0.112550e+01 0.051346 0.118227 18 0.110891e+01 0.044895 0.103375 19 0.109800e+01 0.040601 0.093488 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.413970e+06 5.616969 12.933548 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0808 1.0791 1.6420 2.2425 -31.5610 -36.5774 -28.3154 0.3819 3.0066 -3.6421 0.5903 -4.4262 3.8359 0.3819 3.0066 -3.6421 28.9575 24.2671 3.8716 4.3441 2.7745 8.8130 -11.2435 -6.7287 1.6056 -22.7337 -512.2715 -591.9091 -43.3129 -19.9167 34.4778 24.7907 -40.3500 9.6131 -6.3873 -193.5331 -90.8968 -76.2841 13.7525 -18.4165 0.2420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3954376 8.701E-10 3.733E-5 0.1203533 0.1333135 -382.2621241 -382.2611799 -382.3146764 2.0110268,0.9810019,-2.9920287,-3.1189289,-2.1182556,-0.8905282 C01 [X(H10O5)] 0.8652055 0.0535238 0.164127 -1.0666414 -0.2087468 0.0660039 -0.2224488 -0.8537957 -0.1388386 0.0716245 -0.1174095 -1.0184557 0.4017303 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AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3757,.7702,2.1514;.0743,.3041,2.8666;-.8904,.0776,1.6744;-1.2724,-1.3589,-.024;-.2709,-1.752,-1.4178;.4043,-2.3878,-1.1506;1.0023,.5996,-2.0177;1.8669,.4494,-2.4194;.2244,-.9298,-1.6432;1.1893,1.0462,-1.1586;-1.7963,-1.1336,.7801;-2.6263,-.7694,.4484;1.465,1.8001,.4016;.8024,1.4495,1.0424;1.2916,2.7479,.3486; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3757,.7702,2.1514;.0743,.3041,2.8666;-.8904,.0776,1.6744;-1.2724,-1.3589,-.024;-.2709,-1.752,-1.4178;.4043,-2.3878,-1.1506;1.0023,.5996,-2.0177;1.8669,.4494,-2.4194;.2244,-.9298,-1.6432;1.1893,1.0462,-1.1586;-1.7963,-1.1336,.7801;-2.6263,-.7694,.4484;1.465,1.8001,.4016;.8024,1.4495,1.0424;1.2916,2.7479,.3486; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-solo/ CONF19 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.4355551474 15 15 15 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) -0.0096598248 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965095 0.000000 0.985976 1.550300 0.000000 3.173227 3.596475 2.256969 0.000000 4.371683 4.764720 3.645922 1.760691 0.000000 4.635157 4.846944 3.966735 2.266936 0.965152 0.000000 4.394304 4.980510 4.181717 3.603426 2.740642 3.167697 0.000000 5.101411 5.583576 4.949747 4.343112 3.227965 3.434997 0.965047 0.000000 4.201043 4.677915 3.641941 2.246349 0.986027 1.549508 1.756232 2.280879 0.000000 3.671717 4.242201 3.645433 3.623749 3.166960 3.522673 0.986210 1.550794 2.251756 0.000000 2.742814 3.149558 1.757106 0.985866 2.745925 3.184865 4.320238 5.114883 3.161842 4.174238 0.000000 3.214843 3.780600 2.287667 1.550387 3.161633 3.789491 4.595933 5.467914 3.539309 4.520761 0.965092 0.000000 2.740602 3.201338 3.183558 4.201578 4.352093 4.590510 2.740127 3.153336 3.629319 1.754523 4.402971 4.831428 0.000000 1.754775 2.273716 2.268722 3.650878 4.177838 4.437669 3.182299 3.757332 3.634196 2.270859 3.673508 4.126969 0.986244 0.000000 3.152975 3.714084 3.694496 4.855736 5.080412 5.423131 3.209120 3.643568 4.316369 2.275440 4.978704 5.265994 0.964988 1.551287 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.6582,1.615,.1029;-2.0374,1.8135,.9679;-1.8097,.65,-.0311;-1.1773,-1.5159,-.0859;.3636,-2.2538,.3394;.4085,-2.3581,1.2978;2.2293,-.3773,-.3742;3.0177,-.4233,.1805;1.0584,-1.5895,.1197;1.8296,.5041,-.1847;-2.0337,-1.0731,-.292;-2.1998,-1.2629,-1.2236;1.0489,2.0397,.1481;.0718,1.9083,.124;1.2388,2.6696,-.558; 2.0392772 2.0293148 1.0621185 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= 170 RedAO= T EigKep= 6.89D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395437613238 -382.395437613 1 3.810719133222e+02 -1.311491442630e+03 3.445909022489e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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. PT32.700S Sat Apr 22 18:33:22 2023 -19.12277 -19.12273 -19.12273 -19.12272 -19.12265 -1.02318 -1.01395 -1.01389 -0.99852 -0.99847 -0.53370 -0.53100 -0.53022 -0.53013 -0.52904 -0.42911 -0.42438 -0.39554 -0.39120 -0.37321 -0.32545 -0.32455 -0.32349 -0.32167 -0.32004 0.01171 0.05119 0.05178 0.08429 0.08977 0.11215 0.12700 0.13210 0.13377 0.14719 0.15426 0.16555 0.17224 0.18883 0.19095 0.19622 0.21192 0.21786 0.23149 0.24487 0.25227 0.25916 0.27597 0.28951 0.29032 0.32517 0.33650 0.34571 0.36142 0.39509 0.48287 0.49862 0.50726 0.51949 0.53808 0.58319 0.58876 0.60240 0.63557 0.63730 0.89642 0.94339 0.94984 0.97096 0.97440 0.98704 1.01199 1.01923 1.02288 1.02728 1.07776 1.08135 1.08995 1.10079 1.11433 1.22408 1.23103 1.25999 1.28325 1.29437 1.30159 1.30526 1.31346 1.33386 1.36501 1.36860 1.38955 1.40501 1.42091 1.44328 1.55076 1.59655 1.60652 1.61912 1.62780 1.70291 1.74077 1.75151 1.78441 1.79191 2.01562 2.02574 2.02924 2.03274 2.05043 2.26846 2.29924 2.30159 2.34570 2.35115 2.55726 2.56569 2.57418 2.59043 2.60477 2.69631 2.70032 2.73683 2.76208 2.76759 3.07132 3.08810 3.09211 3.10416 3.10533 3.11736 3.12218 3.15722 3.16156 3.18280 3.28989 3.29139 3.31757 3.32004 3.34521 3.63821 3.68756 3.69660 3.72559 3.73273 3.88309 3.89371 3.90034 3.90909 3.91874 4.97953 4.98602 4.99256 4.99666 5.00498 5.37316 5.38777 5.39054 5.40507 5.40824 5.65066 5.65409 5.66055 5.66174 5.66703 49.85890 49.86320 49.90589 49.90791 49.92604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.748631 0.317304 0.432569 0.435971 -0.755401 0.317288 -0.756387 0.320612 0.441860 0.430965 -0.754576 0.317933 -0.748694 0.430024 0.319163 -0.00000 1.0808 1.0791 1.6420 2.2425 -31.5610 -36.5774 -28.3154 0.3819 3.0066 -3.6421 0.5903 -4.4262 3.8359 0.3819 3.0066 -3.6421 28.9575 24.2671 3.8716 4.3441 2.7745 8.8130 -11.2434 -6.7287 1.6056 -22.7337 -512.2715 -591.9091 -43.3129 -19.9167 34.4778 24.7907 -40.3500 9.6131 -6.3873 -193.5331 -90.8968 -76.2841 13.7524 -18.4165 0.2420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-CIBELES2-046 LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3954376 RMSD=1.066e-09 Dipole=0.8652054,0.0535239,0.1641271 Quadrupole=2.0110262,0.9810024,-2.9920286,-3.118929,-2.1182559,-0.8905277 PG=C01 [X(H10O5)] 0 -0.3757358724 0.770222412 2.1514006412 0 0.0743308287 0.304054717 2.866617851 0 -0.8904218121 0.07761321 1.6743899933 0 -1.2723743343 -1.3588616153 -0.024010183 0 -0.2709198826 -1.7520174652 -1.4177639338 0 0.4042568756 -2.3878312245 -1.1505661575 0 1.0023134197 0.5995815643 -2.0177444373 0 1.8668601021 0.4494297801 -2.4194036461 0 0.2243935815 -0.9297575292 -1.6431579847 0 1.1892751795 1.0462494803 -1.1585920698 0 -1.7963496596 -1.1335862412 0.7801241773 0 -2.6262513269 -0.7693686619 0.4484456927 0 1.4650212431 1.8000638179 0.4015610912 0 0.8024018276 1.4495025505 1.0424345142 0 1.2916276222 2.747867815 0.3486061417 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3757,.7702,2.1514;.0743,.3041,2.8666;-.8904,.0776,1.6744;-1.2724,-1.3589,-.024;-.2709,-1.752,-1.4178;.4043,-2.3878,-1.1506;1.0023,.5996,-2.0177;1.8669,.4494,-2.4194;.2244,-.9298,-1.6432;1.1893,1.0462,-1.1586;-1.7963,-1.1336,.7801;-2.6263,-.7694,.4484;1.465,1.8001,.4016;.8024,1.4495,1.0424;1.2916,2.7479,.3486; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-solo/ CONF19 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.4355551474 15 15 15 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) -0.0096598248 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965095 0.000000 0.985976 1.550300 0.000000 3.173227 3.596475 2.256969 0.000000 4.371683 4.764720 3.645922 1.760691 0.000000 4.635157 4.846944 3.966735 2.266936 0.965152 0.000000 4.394304 4.980510 4.181717 3.603426 2.740642 3.167697 0.000000 5.101411 5.583576 4.949747 4.343112 3.227965 3.434997 0.965047 0.000000 4.201043 4.677915 3.641941 2.246349 0.986027 1.549508 1.756232 2.280879 0.000000 3.671717 4.242201 3.645433 3.623749 3.166960 3.522673 0.986210 1.550794 2.251756 0.000000 2.742814 3.149558 1.757106 0.985866 2.745925 3.184865 4.320238 5.114883 3.161842 4.174238 0.000000 3.214843 3.780600 2.287667 1.550387 3.161633 3.789491 4.595933 5.467914 3.539309 4.520761 0.965092 0.000000 2.740602 3.201338 3.183558 4.201578 4.352093 4.590510 2.740127 3.153336 3.629319 1.754523 4.402971 4.831428 0.000000 1.754775 2.273716 2.268722 3.650878 4.177838 4.437669 3.182299 3.757332 3.634196 2.270859 3.673508 4.126969 0.986244 0.000000 3.152975 3.714084 3.694496 4.855736 5.080412 5.423131 3.209120 3.643568 4.316369 2.275440 4.978704 5.265994 0.964988 1.551287 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.6582,1.615,.1029;-2.0374,1.8135,.9679;-1.8097,.65,-.0311;-1.1773,-1.5159,-.0859;.3636,-2.2538,.3394;.4085,-2.3581,1.2978;2.2293,-.3773,-.3742;3.0177,-.4233,.1805;1.0584,-1.5895,.1197;1.8296,.5041,-.1847;-2.0337,-1.0731,-.292;-2.1998,-1.2629,-1.2236;1.0489,2.0397,.1481;.0718,1.9083,.124;1.2388,2.6696,-.558; 2.0392772 2.0293148 1.0621185 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= 170 RedAO= T EigKep= 6.89D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395437613238 -382.395437613 1 3.810719133222e+02 -1.311491442630e+03 3.445909022489e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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 8.0292 154.42 0.0137 0.000 25 26 0.67573 -382.100368378 2 Singlet-A 8.0667 153.70 0.0271 0.000 21 28 0.10200 24 26 0.67450 3 Singlet-A 8.1311 152.48 0.0970 0.000 21 26 0.10867 23 26 0.66263 4 Singlet-A 8.1541 152.05 0.1505 0.000 21 26 -0.10076 22 26 0.66753 25 27 0.11351 5 Singlet-A 8.1797 151.57 0.1470 0.000 21 26 0.65991 23 26 -0.12109 23 28 0.10624 24 28 0.11285 6 Singlet-A 9.1485 135.52 0.0212 0.000 21 27 0.11534 22 26 -0.10736 22 27 0.18471 24 26 -0.10124 24 27 0.19504 25 26 -0.10125 25 27 0.56817 7 Singlet-A 9.2018 134.74 0.0165 0.000 20 26 -0.19508 21 28 -0.31848 22 27 -0.14803 23 27 -0.18580 23 28 0.11360 24 28 0.43415 25 27 0.14070 8 Singlet-A 9.2186 134.49 0.0089 0.000 21 28 -0.16644 22 26 0.10604 22 27 0.20673 23 26 0.12447 23 28 0.16062 23 29 0.11035 24 27 -0.15711 24 28 -0.17062 25 28 0.51915 9 Singlet-A 9.2204 134.47 0.0037 0.000 22 28 0.18685 22 29 0.13075 23 26 0.11514 23 27 0.37916 23 28 0.18700 24 27 -0.36689 25 26 0.12583 25 27 0.16746 25 28 -0.19765 10 Singlet-A 9.2321 134.30 0.0221 0.000 20 26 0.19824 21 26 -0.16823 21 27 0.13309 22 27 0.31750 22 28 -0.12952 23 28 0.38044 24 27 0.15050 24 28 0.19411 25 27 -0.14431 25 28 -0.11537 25 29 0.14028 11 Singlet-A 9.3356 132.81 0.0303 0.000 20 26 -0.12811 21 27 -0.15425 22 27 -0.11113 22 28 0.26392 23 27 0.33568 23 28 0.10596 24 27 0.44066 25 28 0.17086 12 Singlet-A 9.3631 132.42 0.0318 0.000 20 26 0.19594 21 27 0.15811 21 28 0.15583 22 28 -0.26497 23 27 0.26761 23 28 -0.30672 24 28 0.31571 25 28 0.23197 13 Singlet-A 9.3836 132.13 0.0220 0.000 20 26 -0.11386 21 27 -0.24346 21 28 0.38127 22 27 0.22842 22 28 0.24212 23 27 -0.18756 24 27 -0.18548 24 28 0.25748 14 Singlet-A 9.3994 131.91 0.0053 0.000 21 27 -0.19550 21 28 -0.33526 22 27 0.38609 23 27 0.16601 23 28 -0.30634 25 28 -0.17864 15 Singlet-A 9.4072 131.80 0.0050 0.000 21 27 0.48792 22 27 0.10379 22 28 0.39239 23 28 -0.15792 25 27 -0.19005 16 Singlet-A 9.5625 129.66 0.0035 0.000 20 26 0.57121 21 27 -0.20371 21 28 -0.13159 22 27 -0.11017 22 28 0.24390 23 27 -0.11959 17 Singlet-A 9.9365 124.78 0.0547 0.000 19 26 0.60103 20 27 -0.14801 20 28 0.12966 22 29 -0.12629 24 29 -0.10726 25 29 0.17102 18 Singlet-A 9.9963 124.03 0.0050 0.000 19 26 -0.25535 21 28 -0.11284 22 27 -0.11851 22 29 -0.20300 24 29 -0.27462 25 29 0.47781 19 Singlet-A 10.0315 123.60 0.0705 0.000 18 26 0.41607 20 27 0.13676 20 28 0.11770 21 29 -0.27854 22 29 0.11251 23 29 -0.32310 25 28 0.11232 25 30 0.15335 20 Singlet-A 10.0699 123.12 0.0226 0.000 18 26 -0.26728 21 29 -0.25598 22 29 0.39068 22 30 -0.13488 23 27 -0.11725 23 30 -0.11020 24 29 -0.31934 PT752.900S Sat Apr 22 18:34:57 2023 -19.12277 -19.12273 -19.12273 -19.12272 -19.12265 -1.02318 -1.01395 -1.01389 -0.99852 -0.99847 -0.53370 -0.53100 -0.53022 -0.53013 -0.52904 -0.42911 -0.42438 -0.39554 -0.39120 -0.37321 -0.32545 -0.32455 -0.32349 -0.32167 -0.32004 0.01171 0.05119 0.05178 0.08429 0.08977 0.11215 0.12700 0.13210 0.13377 0.14719 0.15426 0.16555 0.17224 0.18883 0.19095 0.19622 0.21192 0.21786 0.23149 0.24487 0.25227 0.25916 0.27597 0.28951 0.29032 0.32517 0.33650 0.34571 0.36142 0.39509 0.48287 0.49862 0.50726 0.51949 0.53808 0.58319 0.58876 0.60240 0.63557 0.63730 0.89642 0.94339 0.94984 0.97096 0.97440 0.98704 1.01199 1.01923 1.02288 1.02728 1.07776 1.08135 1.08995 1.10079 1.11433 1.22408 1.23103 1.25999 1.28325 1.29437 1.30159 1.30526 1.31346 1.33386 1.36501 1.36860 1.38955 1.40501 1.42091 1.44328 1.55076 1.59655 1.60652 1.61912 1.62780 1.70291 1.74077 1.75151 1.78441 1.79191 2.01562 2.02574 2.02924 2.03274 2.05043 2.26846 2.29924 2.30159 2.34570 2.35115 2.55726 2.56569 2.57418 2.59043 2.60477 2.69631 2.70032 2.73683 2.76208 2.76759 3.07132 3.08810 3.09211 3.10416 3.10533 3.11736 3.12218 3.15722 3.16156 3.18280 3.28989 3.29139 3.31757 3.32004 3.34521 3.63821 3.68756 3.69660 3.72559 3.73273 3.88309 3.89371 3.90034 3.90909 3.91874 4.97953 4.98602 4.99256 4.99666 5.00498 5.37316 5.38777 5.39054 5.40507 5.40824 5.65066 5.65409 5.66055 5.66174 5.66703 49.85890 49.86320 49.90589 49.90791 49.92604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.748631 0.317304 0.432569 0.435971 -0.755401 0.317288 -0.756387 0.320612 0.441860 0.430965 -0.754576 0.317933 -0.748694 0.430024 0.319163 -0.00000 1.0808 1.0791 1.6420 2.2425 -31.5610 -36.5774 -28.3154 0.3819 3.0066 -3.6421 0.5903 -4.4262 3.8359 0.3819 3.0066 -3.6421 28.9575 24.2671 3.8716 4.3441 2.7745 8.8130 -11.2434 -6.7287 1.6056 -22.7337 -512.2715 -591.9091 -43.3129 -19.9167 34.4778 24.7907 -40.3500 9.6131 -6.3873 -193.5331 -90.8968 -76.2841 13.7524 -18.4165 0.2420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-CIBELES2-046 LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3954376 RMSD=1.066e-09 PG=C01 [X(H10O5)] 0 -0.3757358724 0.770222412 2.1514006412 0 0.0743308287 0.304054717 2.866617851 0 -0.8904218121 0.07761321 1.6743899933 0 -1.2723743343 -1.3588616153 -0.024010183 0 -0.2709198826 -1.7520174652 -1.4177639338 0 0.4042568756 -2.3878312245 -1.1505661575 0 1.0023134197 0.5995815643 -2.0177444373 0 1.8668601021 0.4494297801 -2.4194036461 0 0.2243935815 -0.9297575292 -1.6431579847 0 1.1892751795 1.0462494803 -1.1585920698 0 -1.7963496596 -1.1335862412 0.7801241773 0 -2.6262513269 -0.7693686619 0.4484456927 0 1.4650212431 1.8000638179 0.4015610912 0 0.8024018276 1.4495025505 1.0424345142 0 1.2916276222 2.747867815 0.3486061417 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3757,.7702,2.1514;.0743,.3041,2.8666;-.8904,.0776,1.6744;-1.2724,-1.3589,-.024;-.2709,-1.752,-1.4178;.4043,-2.3878,-1.1506;1.0023,.5996,-2.0177;1.8669,.4494,-2.4194;.2244,-.9298,-1.6432;1.1893,1.0462,-1.1586;-1.7963,-1.1336,.7801;-2.6263,-.7694,.4484;1.465,1.8001,.4016;.8024,1.4495,1.0424;1.2916,2.7479,.3486; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-solo/ CONF19 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.4355551474 15 15 15 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) -0.0096598248 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965095 0.000000 0.985976 1.550300 0.000000 3.173227 3.596475 2.256969 0.000000 4.371683 4.764720 3.645922 1.760691 0.000000 4.635157 4.846944 3.966735 2.266936 0.965152 0.000000 4.394304 4.980510 4.181717 3.603426 2.740642 3.167697 0.000000 5.101411 5.583576 4.949747 4.343112 3.227965 3.434997 0.965047 0.000000 4.201043 4.677915 3.641941 2.246349 0.986027 1.549508 1.756232 2.280879 0.000000 3.671717 4.242201 3.645433 3.623749 3.166960 3.522673 0.986210 1.550794 2.251756 0.000000 2.742814 3.149558 1.757106 0.985866 2.745925 3.184865 4.320238 5.114883 3.161842 4.174238 0.000000 3.214843 3.780600 2.287667 1.550387 3.161633 3.789491 4.595933 5.467914 3.539309 4.520761 0.965092 0.000000 2.740602 3.201338 3.183558 4.201578 4.352093 4.590510 2.740127 3.153336 3.629319 1.754523 4.402971 4.831428 0.000000 1.754775 2.273716 2.268722 3.650878 4.177838 4.437669 3.182299 3.757332 3.634196 2.270859 3.673508 4.126969 0.986244 0.000000 3.152975 3.714084 3.694496 4.855736 5.080412 5.423131 3.209120 3.643568 4.316369 2.275440 4.978704 5.265994 0.964988 1.551287 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.6582,1.615,.1029;-2.0374,1.8135,.9679;-1.8097,.65,-.0311;-1.1773,-1.5159,-.0859;.3636,-2.2538,.3394;.4085,-2.3581,1.2978;2.2293,-.3773,-.3742;3.0177,-.4233,.1805;1.0584,-1.5895,.1197;1.8296,.5041,-.1847;-2.0337,-1.0731,-.292;-2.1998,-1.2629,-1.2236;1.0489,2.0397,.1481;.0718,1.9083,.124;1.2388,2.6696,-.558; 2.0392772 2.0293148 1.0621185 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= 285 RedAO= T EigKep= 4.88D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.399389142965 -382.408920108744 -0.009530965778 -382.408963468926 -0.000043360182 -382.408972154840 -0.000008685914 -382.408977162834 -0.000005007994 -382.408977197775 -0.000000034941 -382.408977197853 -0.000000000078 -382.408977197887 -0.000000000034 -382.408977198 8 3.810415570669e+02 -1.311562613214e+03 3.446788895043e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415373414 LenY= 1415273748 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. PT273.100S Sat Apr 22 18:35:32 2023 -19.12254 -19.12251 -19.12249 -19.12249 -19.12243 -1.02221 -1.01294 -1.01289 -0.99745 -0.99740 -0.53258 -0.52989 -0.52911 -0.52906 -0.52794 -0.42921 -0.42448 -0.39578 -0.39142 -0.37360 -0.32572 -0.32482 -0.32383 -0.32187 -0.32035 0.01048 0.04962 0.05041 0.08185 0.08804 0.11125 0.12626 0.13094 0.13261 0.14619 0.15305 0.16407 0.17111 0.18649 0.18831 0.19409 0.20992 0.21576 0.22819 0.24189 0.25003 0.25597 0.27083 0.28748 0.28804 0.31625 0.32829 0.33656 0.35139 0.37903 0.46365 0.48267 0.48904 0.49749 0.51723 0.53131 0.55152 0.55973 0.57467 0.58011 0.59748 0.60908 0.61777 0.65548 0.66682 0.69366 0.70462 0.72118 0.74305 0.78346 0.78990 0.79786 0.80627 0.82635 0.83835 0.84220 0.85412 0.86311 0.87356 0.88798 0.92360 0.92822 0.93945 0.95008 0.95597 1.00457 1.02097 1.02681 1.02940 1.03504 1.05659 1.06842 1.08475 1.09260 1.10804 1.12238 1.13245 1.14023 1.15207 1.16138 1.18521 1.20347 1.21518 1.23836 1.25651 1.27300 1.29277 1.31147 1.32639 1.33422 1.36908 1.38010 1.47686 1.51098 1.52078 1.53464 1.55292 1.56324 1.58148 1.58488 1.59239 1.60947 1.63201 1.65607 1.76218 1.80753 1.83542 1.85075 1.89545 1.92076 2.19588 2.19963 2.23321 2.23458 2.24079 2.65550 2.69621 2.70006 2.73767 2.75270 2.76420 2.79684 2.81773 2.82735 2.86893 3.03889 3.10284 3.11956 3.13765 3.15063 3.16332 3.18093 3.19568 3.25573 3.28000 3.28403 3.30636 3.31463 3.37910 3.38388 3.39924 3.42417 3.44105 3.45412 3.46218 3.49299 3.50885 3.56278 3.56885 3.60943 3.77244 3.78886 3.79135 3.80084 3.81358 3.99831 4.01048 4.01932 4.02186 4.03612 4.14783 4.15668 4.21239 4.22959 4.25944 4.28826 4.29017 4.29649 4.32324 4.33086 4.61930 4.62418 4.63624 4.64787 4.66479 4.81773 4.82766 4.84406 4.85747 4.86606 5.04462 5.05150 5.08436 5.08686 5.09807 5.12712 5.13143 5.13399 5.14627 5.16955 5.26755 5.27808 5.27849 5.28068 5.28801 5.35155 5.35903 5.37356 5.41362 5.42042 5.42724 5.44857 5.45258 5.46177 5.46513 5.57606 5.57801 5.58038 5.58244 5.58675 5.63994 5.67027 5.67590 5.69020 5.70168 5.77355 5.78880 5.79007 5.90069 5.91019 6.90442 6.91037 6.97749 6.98042 6.98895 6.99179 7.00593 7.04442 7.04609 7.09998 14.38393 14.38608 14.38712 14.38930 14.38949 14.39548 14.40058 14.40196 14.40661 14.41054 14.42919 14.43630 14.43855 14.45097 14.45302 14.65727 14.65801 14.66163 14.66815 14.67013 15.05910 15.06079 15.06214 15.06459 15.06784 49.99757 50.00342 50.00562 50.00698 50.01182 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.796723 0.297920 0.499190 0.501334 -0.798319 0.296013 -0.799965 0.298816 0.503478 0.499570 -0.798515 0.297079 -0.798107 0.498842 0.299386 -0.00000 1.0229 1.0247 1.5558 2.1253 -31.2501 -36.0563 -28.1716 0.3719 2.8709 -3.4716 0.5759 -4.2303 3.6544 0.3719 2.8709 -3.4716 27.9632 23.3811 3.7418 4.1731 2.6787 8.5246 -10.9594 -6.5506 1.4163 -21.8512 -509.9405 -586.7672 -42.7488 -19.2714 33.5355 24.0665 -39.4854 9.3128 -6.1083 -192.1522 -90.0987 -75.8342 13.8471 -18.1666 0.2118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-CIBELES2-046 LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4089772 RMSD=9.531e-09 Dipole=0.8198039,0.0512749,0.1563259 Quadrupole=1.9246449,0.9316659,-2.8563108,-2.9701951,-2.0260924,-0.8544459 PG=C01 [X(H10O5)] 0 -0.3757358724 0.770222412 2.1514006412 0 0.0743308287 0.304054717 2.866617851 0 -0.8904218121 0.07761321 1.6743899933 0 -1.2723743343 -1.3588616153 -0.024010183 0 -0.2709198826 -1.7520174652 -1.4177639338 0 0.4042568756 -2.3878312245 -1.1505661575 0 1.0023134197 0.5995815643 -2.0177444373 0 1.8668601021 0.4494297801 -2.4194036461 0 0.2243935815 -0.9297575292 -1.6431579847 0 1.1892751795 1.0462494803 -1.1585920698 0 -1.7963496596 -1.1335862412 0.7801241773 0 -2.6262513269 -0.7693686619 0.4484456927 0 1.4650212431 1.8000638179 0.4015610912 0 0.8024018276 1.4495025505 1.0424345142 0 1.2916276222 2.747867815 0.3486061417