Gaussian 16 GINC-CIBELES2-214 LAMSABHI Optimization 8h2O-BF3/ CONF110 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5657,-1.8636,.411;-.4849,-2.4747,1.0823;1.5996,-2.757,.1735;.0969,-1.3504,-.8141;1.1049,-.7678,1.2709;2.0133,-.3856,.9602;.4494,.0525,1.4523;-2.9033,-.1141,.6687;.2262,1.0708,-1.2647;-.3876,1.1665,1.6111;-1.3068,.7994,1.6485;3.3167,.188,.5225;3.1416,1.0585,.083;-.3025,1.5796,.7218;3.6617,-.3835,-.1725;-2.8185,.0184,1.6342;-2.6044,-.8562,1.9755;.086,1.9755,-.9625;-.7672,2.2415,-1.3832;-2.7804,-.237,-1.1181;-3.3881,-.8616,-1.53;-1.907,-.6388,-1.2049;2.7904,2.5677,-.6126;1.8384,2.493,-.8083;2.8346,3.1838,.126;-2.3602,2.3957,-2.0166;-2.2659,2.3764,-2.9747;-2.6363,1.4909,-1.7817; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084121/Gau-18005.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084121/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF11 #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-BF3/ CONF110 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 16 18 18 19 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 16 13 15 23 18 17 19 24 26 21 22 28 24 25 27 28 1.3885 1.3869 1.4086 1.4936 1.0333 1.0656 1.4898 1.4024 0.9782 1.7953 0.9641 0.9905 0.9843 1.7016 0.9907 0.9637 1.6985 1.7733 0.9629 0.9878 1.8337 1.7212 0.9639 0.9653 1.8565 0.9747 0.9628 0.9629 0.9747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 11 9 9 9 14 14 19 8 8 8 21 21 22 13 13 24 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 11 17 17 14 19 24 19 24 24 21 22 28 22 28 28 24 25 25 27 28 28 111.3032 109.2087 108.5201 109.5062 107.5851 110.7088 114.5505 116.1512 107.8958 105.2902 100.3417 105.6646 108.3068 107.2629 105.3322 98.4788 104.2474 102.4945 96.8949 104.1771 98.7558 105.9828 101.098 141.7465 115.2458 100.3618 107.2961 105.2026 119.9603 106.5634 102.484 104.1798 104.3548 105.8862 95.1861 104.4175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 10 12 10 18 18 20 5 5 16 10 12 10 18 18 20 6 7 8 11 13 14 19 24 28 6 7 8 11 13 14 19 24 28 12 10 20 16 23 18 26 23 26 12 10 20 16 23 18 26 23 26 9 9 1 1 4 1 8 3 9 9 9 1 1 4 1 8 3 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.7396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.472 173.7401 173.8673 179.4394 166.7666 169.6146 166.9806 167.3008 179.0421 181.177 187.4534 180.4969 177.2698 184.2433 184.7931 184.1314 184.8057 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 14 14 7 7 7 11 11 11 6 6 15 15 11 11 11 17 17 17 9 9 14 14 19 19 9 9 14 14 24 24 8 8 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 17 8 17 9 19 24 9 19 24 24 25 24 25 21 22 28 21 22 28 13 25 13 25 13 25 27 28 27 28 27 28 19 27 19 27 19 27 167.2872 -65.7971 46.7501 173.6659 -72.8725 54.0432 35.3345 -73.8411 163.9991 54.8236 103.0361 -10.2523 -27.9411 -141.2295 -78.5253 27.5935 25.7523 131.8711 29.5612 135.499 -69.7569 -77.0027 28.9351 -176.3208 -18.6244 89.5439 96.0653 -155.7664 163.6053 51.3863 -58.4315 59.9997 -52.2194 -162.0371 -41.6877 -147.569 56.114 -49.7673 -168.0574 86.0613 -65.5062 39.9464 -164.5749 -59.1224 58.4536 163.9062 73.0794 178.6229 -150.6512 -45.1076 -31.6838 73.8598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 928.5613554293 28 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= 360 RedAO= T EigKep= 1.83D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 38 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00122 0.00196 0.00310 0.00319 0.00383 0.00443 0.00457 0.00520 0.00705 0.00834 0.01029 0.01368 0.01470 0.01650 0.01774 0.02315 0.02400 0.02520 0.02897 0.02996 0.03699 0.04021 0.04366 0.04487 0.04700 0.04852 0.05054 0.05224 0.05698 0.05810 0.06011 0.06325 0.06510 0.06732 0.07251 0.07427 0.07606 0.07964 0.08172 0.08265 0.08543 0.08690 0.09428 0.09572 0.09977 0.10540 0.11091 0.11655 0.11819 0.12358 0.13318 0.13479 0.18336 0.22518 0.24965 0.27543 0.30003 0.32484 0.38960 0.40144 0.46079 0.46603 0.47405 0.48188 0.48369 0.49233 0.51072 0.51637 0.52008 0.54429 0.54687 0.54718 0.54835 0.54881 0.55092 0.55808 0.91143 -4.68816212e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.63503 2.63302 2.70861 2.81888 1.93880 1.96743 2.89491 2.81367 1.85385 3.41999 1.83366 1.86561 1.85650 3.33617 1.87093 1.82570 3.27682 3.45651 1.82460 1.85919 3.36787 3.38114 1.82502 1.83599 3.44107 1.85448 1.82422 1.82385 1.85217 1.95684 1.89994 1.89318 1.90472 1.89254 1.91645 1.98875 1.99481 1.89005 1.84566 1.71118 1.82568 1.88895 1.90676 1.84653 1.74257 1.82978 1.87054 1.61217 1.82723 1.81941 1.86227 1.79042 2.39852 2.03612 1.79572 1.76930 1.84811 2.09650 1.89393 1.77500 1.92077 1.83777 1.94709 1.63082 1.83734 3.14555 3.05796 3.06879 3.06013 3.08857 2.79969 2.91926 2.91111 2.93659 3.11746 3.16950 3.27171 3.20302 3.08860 3.17063 3.20770 3.18066 3.26710 2.99119 -1.10583 0.86203 3.04820 -1.21769 0.96848 0.63840 -1.23229 2.84069 0.97000 1.59960 -0.40690 -0.64282 -2.64932 -1.13772 0.75226 0.63343 2.52341 0.52919 2.34581 -1.27989 -1.30676 0.50986 -3.11583 -0.18046 1.74925 1.85376 -2.49971 2.78671 0.76594 -1.17587 0.87184 -1.14893 -3.09074 -0.63506 -2.60143 1.01219 -0.95418 -2.90385 1.41296 -1.41351 0.44174 -3.05716 -1.20190 0.88328 2.73853 1.37283 -2.96679 -2.62054 -0.67698 -0.47788 1.46568 -0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00005 0.00005 -0.00004 -0.00019 0.00012 -0.00002 0.00016 0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00001 0.00015 -0.00020 -0.00001 -0.00000 -0.00022 0.00006 0.00000 -0.00000 -0.00007 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00013 -0.00007 -0.00004 0.00014 -0.00011 -0.00002 0.00015 0.00004 0.00028 0.00002 -0.00000 -0.00015 0.00027 0.00043 -0.00042 -0.00029 0.00012 0.00011 0.00001 -0.00004 0.00013 -0.00007 0.00011 -0.00002 -0.00006 -0.00007 0.00000 -0.00001 0.00001 -0.00023 0.00019 -0.00013 -0.00004 -0.00001 0.00002 -0.00008 0.00019 0.00007 0.00014 0.00007 0.00004 -0.00007 -0.00001 0.00025 -0.00003 0.00031 0.00032 0.00035 0.00036 0.00033 0.00034 -0.00021 -0.00013 -0.00021 -0.00012 -0.00004 -0.00001 -0.00004 -0.00000 0.00008 0.00028 -0.00001 0.00019 -0.00005 -0.00005 0.00012 0.00010 0.00010 0.00026 0.00003 0.00001 -0.00008 -0.00010 -0.00004 0.00002 -0.00017 -0.00035 -0.00029 -0.00048 -0.00024 -0.00029 -0.00019 -0.00024 0.00049 0.00044 0.00014 0.00010 0.00008 0.00004 -0.00085 -0.00089 -0.00003 -0.00014 -0.00034 -0.00046 -0.00022 -0.00034 -0.00004 -0.00005 0.00006 0.00004 -0.00007 0.00001 0.00024 0.00004 -0.00001 0.00022 -0.00000 -0.00001 0.00001 0.00014 -0.00003 -0.00000 0.00022 -0.00019 0.00000 0.00002 0.00012 -0.00018 -0.00000 0.00001 -0.00011 -0.00001 -0.00000 -0.00000 0.00001 0.00005 0.00002 0.00000 -0.00002 -0.00000 -0.00005 -0.00005 0.00005 0.00002 -0.00001 -0.00002 -0.00000 -0.00002 -0.00006 0.00001 -0.00005 -0.00002 -0.00000 0.00017 0.00001 -0.00016 0.00007 -0.00000 -0.00000 0.00011 -0.00019 0.00009 -0.00000 -0.00002 -0.00001 -0.00004 0.00015 -0.00002 0.00015 0.00006 0.00001 -0.00010 -0.00003 -0.00002 -0.00010 0.00010 0.00013 0.00011 0.00002 -0.00012 -0.00011 -0.00005 -0.00017 0.00011 -0.00005 0.00010 0.00008 0.00005 0.00007 -0.00003 0.00000 -0.00009 -0.00006 -0.00004 -0.00000 0.00016 0.00018 0.00014 0.00016 -0.00004 0.00000 -0.00004 0.00000 -0.00016 -0.00021 -0.00021 -0.00027 -0.00016 -0.00008 -0.00004 -0.00016 -0.00007 -0.00004 -0.00007 -0.00005 -0.00010 -0.00009 -0.00014 -0.00001 0.00001 -0.00011 0.00001 0.00003 -0.00009 -0.00023 0.00006 -0.00009 0.00016 0.00001 0.00024 0.00029 0.00003 0.00009 -0.00017 -0.00011 -0.00017 -0.00001 0.00007 0.00022 0.00003 0.00019 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00005 0.00016 -0.00003 0.00038 0.00001 -0.00001 0.00003 0.00018 -0.00004 0.00000 0.00036 -0.00039 -0.00000 0.00002 -0.00010 -0.00012 0.00000 0.00000 -0.00018 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00000 0.00001 -0.00006 -0.00005 0.00004 0.00004 -0.00014 -0.00008 -0.00004 0.00012 -0.00017 -0.00002 0.00010 0.00003 0.00027 0.00019 0.00001 -0.00031 0.00033 0.00043 -0.00042 -0.00019 -0.00007 0.00020 0.00001 -0.00006 0.00013 -0.00011 0.00026 -0.00003 0.00009 -0.00001 0.00001 -0.00011 -0.00002 -0.00026 0.00010 -0.00003 0.00009 0.00009 0.00004 -0.00020 0.00008 0.00002 -0.00002 0.00017 -0.00002 0.00003 0.00007 0.00030 0.00003 0.00028 0.00033 0.00026 0.00030 0.00029 0.00034 -0.00005 0.00005 -0.00007 0.00003 -0.00007 -0.00000 -0.00008 -0.00000 -0.00007 0.00007 -0.00022 -0.00008 -0.00021 -0.00013 0.00007 -0.00006 0.00002 0.00022 -0.00003 -0.00004 -0.00018 -0.00019 -0.00018 0.00000 -0.00016 -0.00046 -0.00028 -0.00044 -0.00033 -0.00052 -0.00013 -0.00032 0.00065 0.00045 0.00038 0.00039 0.00011 0.00013 -0.00102 -0.00100 -0.00019 -0.00015 -0.00028 -0.00024 -0.00019 -0.00015 2.63501 2.63300 2.70865 2.81887 1.93878 1.96740 2.89496 2.81382 1.85382 3.42037 1.83366 1.86560 1.85652 3.33636 1.87089 1.82571 3.27718 3.45612 1.82460 1.85921 3.36777 3.38102 1.82502 1.83600 3.44090 1.85449 1.82421 1.82385 1.85218 1.95684 1.89997 1.89321 1.90472 1.89255 1.91639 1.98870 1.99486 1.89009 1.84552 1.71109 1.82563 1.88908 1.90659 1.84652 1.74267 1.82981 1.87081 1.61235 1.82724 1.81910 1.86261 1.79085 2.39810 2.03594 1.79565 1.76950 1.84812 2.09644 1.89405 1.77489 1.92104 1.83773 1.94718 1.63081 1.83735 3.14544 3.05794 3.06854 3.06023 3.08854 2.79978 2.91935 2.91115 2.93640 3.11753 3.16953 3.27169 3.20320 3.08858 3.17066 3.20777 3.18095 3.26713 2.99147 -1.10550 0.86229 3.04851 -1.21739 0.96882 0.63835 -1.23224 2.84063 0.97004 1.59952 -0.40690 -0.64290 -2.64932 -1.13779 0.75233 0.63321 2.52333 0.52897 2.34568 -1.27981 -1.30682 0.50988 -3.11561 -0.18049 1.74922 1.85358 -2.49990 2.78653 0.76594 -1.17603 0.87138 -1.14921 -3.09118 -0.63539 -2.60195 1.01206 -0.95451 -2.90321 1.41341 -1.41314 0.44214 -3.05705 -1.20178 0.88226 2.73753 1.37264 -2.96694 -2.62082 -0.67721 -0.47807 1.46553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001161 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.340874e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 16 18 18 19 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 16 13 15 23 18 17 19 24 26 21 22 28 24 25 27 28 1.3944 1.3933 1.4333 1.4917 1.026 1.0411 1.5319 1.4889 0.981 1.8098 0.9703 0.9872 0.9824 1.7654 0.9901 0.9661 1.734 1.8291 0.9655 0.9838 1.7822 1.7892 0.9658 0.9716 1.8209 0.9813 0.9653 0.9651 0.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 11 9 9 9 14 14 19 8 8 8 21 21 22 13 13 24 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 11 17 17 14 19 24 19 24 24 21 22 28 22 28 28 24 25 25 27 28 28 112.1187 108.8586 108.4714 109.1327 108.4345 109.8045 113.9471 114.2944 108.2919 105.7484 98.0432 104.6035 108.2291 109.2495 105.7986 99.842 104.8389 107.1738 92.3705 104.6925 104.2446 106.7004 102.5836 137.4252 116.6613 102.8871 101.3736 105.8888 120.1208 108.514 101.6998 110.0523 105.2964 111.5602 93.439 105.272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 10 12 10 18 18 20 5 5 16 10 12 10 18 18 6 7 8 11 13 14 19 24 28 6 7 8 11 13 14 19 24 12 10 20 16 23 18 26 23 26 12 10 20 16 23 18 26 23 9 9 1 1 4 1 8 3 9 9 9 1 1 4 1 8 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.2268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.2081 175.829 175.3327 176.9622 160.4107 167.2613 166.7942 168.2544 178.6171 181.5992 187.4552 183.5198 176.9638 181.6637 183.7874 182.2382 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 3 3 4 4 1 1 6 6 1 1 7 7 7 7 14 14 7 7 7 11 11 11 6 6 15 15 11 11 11 17 17 17 9 9 14 14 19 19 9 9 14 14 24 24 8 8 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 17 8 17 9 19 24 9 19 24 24 25 24 25 21 22 28 21 22 28 13 25 13 25 13 25 27 28 27 28 27 28 19 27 19 27 19 171.3826 -63.3591 49.3909 174.6492 -69.7683 55.49 36.5777 -70.6051 162.7598 55.5771 91.6502 -23.3135 -36.831 -151.7947 -65.1865 43.1012 36.293 144.5807 30.3202 134.4048 -73.3321 -74.8718 29.2128 -178.5241 -10.3395 100.2248 106.2128 -143.2228 159.6666 43.8851 -67.3725 49.9527 -65.8289 -177.0864 -36.386 -149.0509 57.9942 -54.6707 -166.3786 80.9565 -80.9884 25.31 -175.1624 -68.8641 50.6081 156.9064 78.6574 -169.9847 -150.1458 -38.7879 -27.3804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0291497119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5657,-1.8636,.411;-.4849,-2.4747,1.0823;1.5996,-2.757,.1735;.0969,-1.3504,-.8141;1.1049,-.7678,1.2709;2.0132,-.3856,.9602;.4494,.0525,1.4523;-2.9033,-.1141,.6687;.2262,1.0708,-1.2647;-.3876,1.1665,1.6111;-1.3068,.7994,1.6485;3.3167,.188,.5225;3.1417,1.0585,.083;-.3025,1.5796,.7217;3.6617,-.3835,-.1725;-2.8185,.0184,1.6342;-2.6044,-.8562,1.9755;.086,1.9755,-.9625;-.7672,2.2415,-1.3832;-2.7804,-.237,-1.1182;-3.3881,-.8616,-1.53;-1.907,-.6388,-1.2049;2.7904,2.5677,-.6126;1.8384,2.493,-.8083;2.8346,3.1838,.126;-2.3602,2.3957,-2.0166;-2.2659,2.3764,-2.9747;-2.6363,1.491,-1.7817; 0.000000 1.388519 0.000000 1.386915 2.291459 0.000000 1.408557 2.280126 2.283019 0.000000 1.493624 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7296,-1.6816,-.4316;-.2353,-2.5924,-.0029;1.7407,-2.2961,-1.1674;.0969,-.6845,-1.244;1.3419,-1.0417,.7687;2.1594,-.4587,.5583;.6777,-.4792,1.3399;-2.7767,-.7443,.8029;-.0348,1.1749,-.6938;-.2641,.418,2.0645;-1.1437,-.0284,2.0246;3.3789,.4254,.2784;3.0629,1.3527,.1358;-.3181,1.1323,1.3923;3.784,.1543,-.5557;-2.6936,-.8364,1.7761;-2.5503,-1.7798,1.9238;-.1823,2.0032,-.2104;-1.093,2.2791,-.4603;-2.7364,-.3975,-.9728;-3.2976,-.9472,-1.5346;-1.8214,-.6162,-1.2156;2.3952,2.9402,-.0668;1.434,2.7475,-.1122;2.5139,3.4548,.7413;-2.835,2.381,-.8557;-2.9788,2.7718,-1.7264;-2.9217,1.4139,-.9892; 0.5772648 0.4780270 0.3458846 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -2.16446327e+00 1.58585099e+00 -1.92245605e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002130473 0.006678815 0.003690186 -0.007415926 -0.003116451 0.004978629 0.007660822 -0.007024015 -0.002153407 -0.003771705 0.006133686 -0.006918077 0.000658855 0.001324813 0.001270792 -0.003846413 -0.002278256 0.000668838 0.001988652 -0.004004897 -0.001362145 -0.000784748 0.000064295 -0.002941701 0.000649231 -0.004312070 -0.000868201 -0.000829987 0.003136508 0.001587306 0.000098124 0.000489792 0.000368729 0.002059656 0.000816380 0.000737426 0.000231700 0.000820417 -0.000114976 -0.000028126 0.000933360 -0.000768074 0.001622867 -0.001862491 -0.001600382 -0.001412488 0.001715141 0.001485843 0.000350726 -0.002830561 0.001924010 0.001263889 0.001592955 0.000981931 0.000221298 0.000653439 0.000218635 -0.001398971 0.003053523 0.000774109 -0.001785929 -0.001223562 -0.001066196 0.005255232 -0.002432303 0.000041133 0.002114890 -0.000463522 -0.001058126 -0.004258981 -0.000254110 -0.000879962 0.000970454 0.002681330 0.001973293 -0.000470094 0.002611686 0.000426107 -0.000157178 0.001121072 -0.002978737 -0.001116325 -0.004024974 0.001583017 0.007660822 0.002715674 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.557042744772 -936.557043044991 -0.000000300219 -936.557043042391 0.000000002600 -936.557043049783 -0.000000007393 -936.557043049822 -0.000000000039 -936.557043050 5 9.335085358186e+02 -4.092313682692e+03 1.285962017203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT25829.300S Fri May 5 10:45:18 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 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.995645 -0.416754 -0.440651 -0.434251 -0.963538 0.576806 0.591887 0.389008 0.301155 -0.843448 0.451960 -0.757270 0.452865 0.397453 0.321436 -0.692063 0.307434 -0.741547 0.471972 -0.623461 0.341505 0.310891 -0.689804 0.388507 0.307973 -0.715563 0.321640 0.390212 -0.00000 -24.65942 -24.65030 -24.64967 -19.16391 -19.14294 -19.13544 -19.12798 -19.12753 -19.12696 -19.12685 -19.12659 -6.87209 -1.21056 -1.16722 -1.16507 -1.06457 -1.03438 -1.02687 -1.02455 -1.01798 -1.01063 -1.00635 -1.00246 -0.59477 -0.58039 -0.55411 -0.54852 -0.54334 -0.53828 -0.53536 -0.53372 -0.53189 -0.52266 -0.51293 -0.50105 -0.44322 -0.43541 -0.43089 -0.42724 -0.42287 -0.41315 -0.40820 -0.40399 -0.39967 -0.39473 -0.38778 -0.38147 -0.37956 -0.37385 -0.33729 -0.33684 -0.33325 -0.32852 -0.32614 -0.32349 -0.32290 -0.00592 0.01620 0.02566 0.03139 0.05785 0.06173 0.07545 0.08328 0.09029 0.10203 0.11143 0.12623 0.12881 0.13479 0.13946 0.14310 0.14975 0.15786 0.15901 0.16015 0.16819 0.17721 0.18224 0.18337 0.19713 0.20054 0.20541 0.20575 0.21193 0.22164 0.23253 0.23506 0.24330 0.24734 0.24832 0.25212 0.25913 0.26393 0.26499 0.26904 0.27412 0.27670 0.27992 0.28445 0.28866 0.29624 0.30005 0.30720 0.31302 0.31713 0.33061 0.33592 0.34720 0.35204 0.36234 0.36704 0.37871 0.38720 0.40008 0.42649 0.43585 0.44855 0.46310 0.47899 0.48575 0.49580 0.50669 0.50890 0.51822 0.53816 0.54869 0.55033 0.55847 0.56278 0.57369 0.57982 0.58988 0.59509 0.59985 0.61856 0.62994 0.64587 0.65802 0.67384 0.69187 0.69455 0.71446 0.77707 0.93312 0.94050 0.94861 0.95650 0.96969 0.97378 0.98288 0.99462 1.01202 1.01876 1.02662 1.03280 1.03833 1.04736 1.04800 1.07099 1.08367 1.08745 1.09610 1.11007 1.11183 1.13323 1.13949 1.16063 1.16868 1.19608 1.23002 1.24252 1.25221 1.26281 1.28324 1.29572 1.30029 1.31009 1.31781 1.32500 1.32883 1.33681 1.35679 1.36193 1.36980 1.37274 1.38500 1.39488 1.39852 1.40717 1.41073 1.42396 1.43509 1.44202 1.45204 1.46930 1.48778 1.49561 1.51057 1.52183 1.53460 1.55159 1.56788 1.59140 1.59667 1.61892 1.63045 1.64418 1.65142 1.65671 1.66912 1.68843 1.69199 1.72000 1.73912 1.75782 1.77337 1.80449 1.81743 1.83380 1.87164 2.00157 2.00623 2.01734 2.02287 2.03184 2.03431 2.04365 2.07023 2.13772 2.16857 2.20573 2.27494 2.27805 2.28982 2.30270 2.32025 2.33118 2.34438 2.36549 2.39454 2.39996 2.41991 2.50290 2.58595 2.59586 2.60140 2.62124 2.62693 2.67996 2.70568 2.71866 2.72049 2.75601 2.76424 2.77232 2.83463 2.84707 2.88274 2.93481 3.07099 3.07772 3.09322 3.10135 3.10455 3.11290 3.11749 3.13602 3.14998 3.16378 3.17197 3.17348 3.17791 3.21055 3.23067 3.27547 3.29044 3.30086 3.32122 3.32331 3.32643 3.34071 3.36133 3.45177 3.59486 3.66816 3.69768 3.70093 3.71629 3.73771 3.76178 3.77458 3.79546 3.79929 3.81215 3.81677 3.82894 3.84734 3.87892 3.88443 3.89432 3.90357 3.90932 3.92196 3.93625 3.94401 3.95481 3.96832 3.97523 4.08317 4.23744 4.25041 4.38516 4.63623 4.65228 4.99366 5.00332 5.00912 5.01903 5.02811 5.04902 5.10141 5.10277 5.36151 5.38555 5.38662 5.39668 5.41216 5.44844 5.48896 5.55472 5.62864 5.64592 5.64762 5.65286 5.67772 5.70698 5.71094 5.78256 6.31559 6.31893 6.35344 6.41078 6.42523 6.44646 6.50435 6.59859 6.65456 14.55541 49.87224 49.87930 49.88651 49.90501 49.92323 49.94111 49.94657 49.98184 66.82528 66.83936 66.85160 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.960695 -0.395981 -0.420750 -0.419868 -0.893173 0.574358 0.562836 0.383585 0.319796 -0.804799 0.437877 -0.746947 0.442250 0.376140 0.320825 -0.697937 0.306786 -0.759534 0.456078 -0.637663 0.344604 0.302735 -0.725309 0.406518 0.317712 -0.734581 0.325638 0.398109 -0.00000 -1.30422740e+00 1.23564147e+00 -1.60663277e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3150 3.1407 -4.0837 6.1261 -70.2598 -82.5960 -76.9496 12.6308 16.0336 -4.3760 6.3420 -5.9942 -0.3478 12.6308 16.0336 -4.3760 -8.7191 35.7018 -40.4496 -22.6105 -20.6741 -64.0114 -21.0360 5.2414 18.2852 23.9459 -1856.3142 -1427.6295 -614.8397 88.4889 118.4830 74.7563 10.8403 75.3589 -42.0363 -536.1381 -363.3992 -274.1721 -2.7929 111.7116 5.3728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.557043 7.379E-9 1.315E-5 5.1057756,-8.5813884,3.4756128,11.6996765,8.3068585,-0.4118124 C01 [X(B1F3H16O8)] -0.9710236 0.7388014 -2.0785508 0.000001725 -0.000066264 0.000012735 0.000019094 0.000014576 -0.000005461 -0.000006616 0.000027589 0.000007173 0.000003754 0.000014815 -0.000018623 0.000017846 0.000025202 0.000012089 -0.000022504 -0.000012434 0.000005791 0.000003303 -0.000000038 0.000003296 0.000011011 -0.000011319 -0.000001685 0.000010513 0.000005178 -0.000010866 -0.000009347 0.000004628 -0.000004837 -0.000008767 0.000002352 -0.000006194 0.000011409 0.000021491 0.000002272 -0.000005037 -0.000004273 0.000007819 -0.000003624 -0.000000083 0.000001819 -0.000000637 0.000007305 0.000012695 -0.000005084 -0.000002632 0.000004374 -0.000007665 -0.000010598 -0.000009970 -0.000023555 -0.000017355 0.000033181 -0.000007807 0.000007427 -0.000016337 -0.000005234 -0.000001212 -0.000016265 0.000010005 -0.000005463 -0.000007622 0.000007792 -0.000006423 0.000003366 -0.000000436 0.000011445 0.000011825 0.000006582 0.000002746 0.000000877 -0.000009651 0.000013112 -0.000000036 0.000015764 -0.000005426 -0.000005204 -0.000004199 -0.000006024 -0.000005323 0.000001366 -0.000008326 -0.000010888 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5228,-1.7375,.2475;-.5945,-2.3428,.8217;1.4985,-2.6666,-.1076;.1106,-1.0188,-.9221;1.1107,-.7922,1.2404;2.0174,-.4032,.9589;.4844,-.0033,1.5038;-2.912,-.0804,.6381;.1934,.9197,-1.0345;-.3822,1.179,1.7647;-1.3088,.8385,1.7591;3.3688,.2019,.5659;3.2,1.0519,.0871;-.2759,1.6221,.8943;3.8038,-.3779,-.0728;-2.9289,.1577,1.5897;-2.933,-.6878,2.056;.1216,1.8738,-.8732;-.7157,2.1395,-1.3162;-2.6671,-.3676,-1.1319;-3.2483,-1.0155,-1.5503;-1.7742,-.7487,-1.168;2.7824,2.534,-.7102;1.8115,2.437,-.8148;2.9005,3.2788,-.1075;-2.3844,2.2782,-1.9466;-2.3946,2.3603,-2.9082;-2.594,1.338,-1.7656; Gaussian 16 GINC-CIBELES2-214 LAMSABHI Optimization 8h2O-BF3/ CONF110 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5228,-1.7375,.2475;-.5945,-2.3428,.8217;1.4985,-2.6666,-.1076;.1106,-1.0188,-.9221;1.1107,-.7922,1.2404;2.0174,-.4032,.9589;.4844,-.0033,1.5038;-2.912,-.0804,.6381;.1934,.9197,-1.0345;-.3822,1.179,1.7647;-1.3088,.8385,1.7591;3.3688,.2019,.5659;3.2,1.0519,.0871;-.2759,1.6221,.8943;3.8038,-.3779,-.0728;-2.9289,.1577,1.5897;-2.933,-.6878,2.056;.1216,1.8738,-.8732;-.7157,2.1395,-1.3162;-2.6671,-.3676,-1.1319;-3.2483,-1.0155,-1.5503;-1.7742,-.7487,-1.168;2.7824,2.534,-.7102;1.8115,2.437,-.8148;2.9005,3.2788,-.1075;-2.3844,2.2782,-1.9466;-2.3946,2.3603,-2.9082;-2.594,1.338,-1.7656; Optimization 8h2O-BF3/ CONF110 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 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-BF3/water/CONF110/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 16 18 18 19 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 16 13 15 23 18 17 19 24 26 21 22 28 24 25 27 28 1.3944 1.3933 1.4333 1.4917 1.026 1.0411 1.5319 1.4889 0.981 1.8098 0.9703 0.9872 0.9824 1.7654 0.9901 0.9661 1.734 1.8291 0.9655 0.9838 1.7822 1.7892 0.9658 0.9716 1.8209 0.9813 0.9653 0.9651 0.9801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 11 9 9 9 14 14 19 8 8 8 21 21 22 13 13 24 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 11 17 17 14 19 24 19 24 24 21 22 28 22 28 28 24 25 25 27 28 28 112.1187 108.8586 108.4714 109.1327 108.4345 109.8045 113.9471 114.2944 108.2919 105.7484 98.0432 104.6035 108.2291 109.2495 105.7986 99.842 104.8389 107.1738 92.3705 104.6925 104.2446 106.7004 102.5836 137.4252 116.6613 102.8871 101.3736 105.8888 120.1208 108.514 101.6998 110.0523 105.2964 111.5602 93.439 105.272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 10 12 10 18 18 20 5 5 16 10 12 10 18 18 20 6 7 8 11 13 14 19 24 28 6 7 8 11 13 14 19 24 28 12 10 20 16 23 18 26 23 26 12 10 20 16 23 18 26 23 26 9 9 1 1 4 1 8 3 9 9 9 1 1 4 1 8 3 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.2268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.2081 175.829 175.3327 176.9622 160.4107 167.2613 166.7942 168.2544 178.6171 181.5992 187.4552 183.5198 176.9638 181.6637 183.7874 182.2382 187.1909 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 14 14 7 7 7 11 11 11 6 6 15 15 11 11 11 17 17 17 9 9 14 14 19 19 9 9 14 14 24 24 8 8 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 17 8 17 9 19 24 9 19 24 24 25 24 25 21 22 28 21 22 28 13 25 13 25 13 25 27 28 27 28 27 28 19 27 19 27 19 27 171.3826 -63.3591 49.3909 174.6492 -69.7683 55.49 36.5777 -70.6051 162.7598 55.5771 91.6502 -23.3135 -36.831 -151.7947 -65.1865 43.1012 36.293 144.5807 30.3202 134.4048 -73.3321 -74.8718 29.2128 -178.5241 -10.3395 100.2248 106.2128 -143.2228 159.6666 43.8851 -67.3725 49.9527 -65.8289 -177.0864 -36.386 -149.0509 57.9942 -54.6707 -166.3786 80.9565 -80.9884 25.31 -175.1624 -68.8641 50.6081 156.9064 78.6574 -169.9847 -150.1458 -38.7879 -27.3804 83.9774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00075 0.00112 0.00142 0.00202 0.00223 0.00292 0.00345 0.00361 0.00477 0.00494 0.00548 0.00580 0.00651 0.00727 0.00783 0.00814 0.00875 0.00942 0.00959 0.01099 0.01138 0.01155 0.01243 0.01297 0.01316 0.01368 0.01424 0.01434 0.01489 0.01713 0.01887 0.01923 0.02103 0.02212 0.02231 0.02366 0.02772 0.02990 0.03192 0.03715 0.04007 0.04942 0.05294 0.05506 0.05579 0.05907 0.06481 0.06769 0.07015 0.07308 0.08865 0.09717 0.12563 0.14493 0.18953 0.20396 0.27786 0.28189 0.29613 0.34441 0.36103 0.39337 0.41638 0.43136 0.43426 0.45420 0.46097 0.46439 0.46813 0.49433 0.49926 0.52350 0.52513 0.52575 0.52601 0.52647 0.53934 Angle between quadratic step and forces= 78.56 degrees. 1 2 3 0.00368422 0.00002870 0.00000000 0.00001386 0.00000621 0.00000621 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.63503 2.63302 2.70861 2.81888 1.93880 1.96743 2.89491 2.81367 1.85385 3.41999 1.83366 1.86561 1.85650 3.33617 1.87093 1.82570 3.27682 3.45651 1.82460 1.85919 3.36787 3.38114 1.82502 1.83599 3.44107 1.85448 1.82422 1.82385 1.85217 1.95684 1.89994 1.89318 1.90472 1.89254 1.91645 1.98875 1.99481 1.89005 1.84566 1.71118 1.82568 1.88895 1.90676 1.84653 1.74257 1.82978 1.87054 1.61217 1.82723 1.81941 1.86227 1.79042 2.39852 2.03612 1.79572 1.76930 1.84811 2.09650 1.89393 1.77500 1.92077 1.83777 1.94709 1.63082 1.83734 3.14555 3.05796 3.06879 3.06013 3.08857 2.79969 2.91926 2.91111 2.93659 3.11746 3.16950 3.27171 3.20302 3.08860 3.17063 3.20770 3.18066 3.26710 2.99119 -1.10583 0.86203 3.04820 -1.21769 0.96848 0.63840 -1.23229 2.84069 0.97000 1.59960 -0.40690 -0.64282 -2.64932 -1.13772 0.75226 0.63343 2.52341 0.52919 2.34581 -1.27989 -1.30676 0.50986 -3.11583 -0.18046 1.74925 1.85376 -2.49971 2.78671 0.76594 -1.17587 0.87184 -1.14893 -3.09074 -0.63506 -2.60143 1.01219 -0.95418 -2.90385 1.41296 -1.41351 0.44174 -3.05716 -1.20190 0.88328 2.73853 1.37283 -2.96679 -2.62054 -0.67698 -0.47788 1.46568 -0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00016 0.00014 0.00020 -0.00020 -0.00006 0.00076 0.00034 -0.00002 0.00075 0.00003 -0.00003 0.00005 0.00037 -0.00007 -0.00000 0.00048 -0.00122 -0.00000 0.00002 0.00017 -0.00008 -0.00000 0.00001 0.00015 0.00006 -0.00001 -0.00000 0.00001 0.00016 0.00008 -0.00005 -0.00003 0.00000 -0.00017 -0.00024 -0.00013 0.00026 0.00031 -0.00014 -0.00012 0.00056 -0.00034 -0.00000 -0.00023 -0.00002 0.00132 0.00034 -0.00019 -0.00298 0.00296 0.00568 -0.00430 -0.00049 -0.00074 0.00205 -0.00008 -0.00070 -0.00008 -0.00035 0.00108 0.00006 0.00132 -0.00036 0.00002 0.00025 -0.00022 0.00033 0.00039 0.00031 -0.00022 -0.00101 -0.00027 -0.00023 0.00069 -0.00033 0.00002 0.00080 0.00023 0.00006 0.00003 0.00084 0.00020 0.00135 0.00140 0.00119 0.00123 0.00133 0.00138 -0.00083 -0.00067 -0.00109 -0.00094 -0.00455 -0.00465 -0.00452 -0.00463 0.00030 0.00056 0.00016 0.00042 0.00059 0.00052 0.00371 0.00033 0.00026 0.00345 0.00620 0.00654 0.00616 0.00650 -0.00079 0.00002 -0.00029 -0.00221 -0.00140 -0.00172 -0.00615 -0.00718 -0.00537 -0.00640 0.00518 0.00414 0.00184 0.00172 0.00119 0.00106 -0.01179 -0.01191 -0.00158 -0.00037 -0.00077 0.00045 -0.00142 -0.00020 -0.00015 -0.00016 0.00014 0.00020 -0.00020 -0.00006 0.00076 0.00034 -0.00002 0.00075 0.00003 -0.00003 0.00004 0.00037 -0.00007 -0.00000 0.00048 -0.00123 -0.00000 0.00001 0.00017 -0.00008 -0.00000 0.00001 0.00015 0.00006 -0.00001 -0.00000 0.00001 0.00016 0.00008 -0.00005 -0.00003 0.00000 -0.00017 -0.00024 -0.00013 0.00027 0.00030 -0.00014 -0.00011 0.00056 -0.00034 -0.00000 -0.00023 -0.00002 0.00132 0.00034 -0.00021 -0.00300 0.00297 0.00569 -0.00433 -0.00049 -0.00074 0.00205 -0.00008 -0.00070 -0.00008 -0.00036 0.00108 0.00006 0.00132 -0.00036 0.00002 0.00025 -0.00023 0.00032 0.00038 0.00031 -0.00022 -0.00101 -0.00028 -0.00023 0.00069 -0.00034 0.00002 0.00080 0.00023 0.00006 0.00004 0.00083 0.00021 0.00135 0.00140 0.00119 0.00123 0.00133 0.00138 -0.00083 -0.00068 -0.00110 -0.00094 -0.00455 -0.00466 -0.00452 -0.00462 0.00031 0.00056 0.00016 0.00042 0.00059 0.00050 0.00373 0.00033 0.00024 0.00348 0.00620 0.00654 0.00617 0.00650 -0.00079 0.00002 -0.00030 -0.00221 -0.00140 -0.00172 -0.00614 -0.00717 -0.00537 -0.00641 0.00517 0.00413 0.00184 0.00172 0.00118 0.00106 -0.01178 -0.01190 -0.00159 -0.00037 -0.00077 0.00045 -0.00142 -0.00020 2.63487 2.63286 2.70875 2.81908 1.93860 1.96737 2.89567 2.81400 1.85383 3.42074 1.83368 1.86558 1.85654 3.33655 1.87086 1.82570 3.27730 3.45528 1.82460 1.85921 3.36804 3.38105 1.82501 1.83600 3.44122 1.85453 1.82420 1.82385 1.85217 1.95700 1.90002 1.89314 1.90469 1.89254 1.91628 1.98851 1.99468 1.89032 1.84596 1.71104 1.82556 1.88951 1.90643 1.84653 1.74234 1.82977 1.87186 1.61251 1.82702 1.81641 1.86524 1.79611 2.39419 2.03563 1.79498 1.77136 1.84803 2.09580 1.89384 1.77464 1.92185 1.83783 1.94841 1.63046 1.83737 3.14580 3.05773 3.06912 3.06051 3.08888 2.79947 2.91825 2.91083 2.93636 3.11815 3.16916 3.27173 3.20383 3.08883 3.17069 3.20773 3.18149 3.26730 2.99254 -1.10442 0.86322 3.04944 -1.21636 0.96986 0.63757 -1.23297 2.83960 0.96906 1.59505 -0.41155 -0.64734 -2.65394 -1.13741 0.75282 0.63360 2.52383 0.52977 2.34630 -1.27616 -1.30643 0.51010 -3.11236 -0.17426 1.75579 1.85993 -2.49321 2.78592 0.76596 -1.17617 0.86962 -1.15033 -3.09246 -0.64120 -2.60860 1.00682 -0.96059 -2.89869 1.41709 -1.41167 0.44346 -3.05598 -1.20084 0.87150 2.72664 1.37124 -2.96716 -2.62131 -0.67653 -0.47930 1.46548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.023698 0.003691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.939879e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 936.3037665400 28 28 28 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) -0.0296237760 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.394396 0.000000 1.393335 2.312748 0.000000 1.433335 2.300183 2.303252 0.000000 1.491686 2.342539 2.341151 2.393406 0.000000 2.126058 3.256171 2.555283 2.748325 1.025971 0.000000 2.141719 2.665017 3.273833 2.656362 1.041118 1.675423 0.000000 3.833579 3.243935 5.166919 3.528623 4.129396 4.950407 3.505855 0.000000 2.968600 3.835349 3.927356 1.943555 2.991204 3.008471 2.716561 3.666244 0.000000 3.409767 3.652024 4.672360 3.506052 2.527670 2.985114 1.488928 3.042260 2.869498 0.000000 3.503597 3.392573 4.863242 3.557167 2.963493 3.639526 1.997365 2.161296 3.172921 0.987240 0.000000 3.458642 4.716800 3.489983 3.784246 2.557713 1.531920 3.039972 6.287564 3.627658 4.057280 4.869182 0.000000 3.869594 5.144076 4.093939 3.853728 3.015914 2.067820 3.239615 6.240417 3.211775 3.957604 4.813604 0.990056 0.000000 3.513225 3.978312 4.748156 3.228534 2.805524 3.060263 1.895095 3.148568 2.105702 0.982416 1.558478 3.925328 3.613654 0.000000 3.565918 4.899516 3.248635 3.843415 3.024664 2.063016 3.693813 6.759865 3.955209 4.829347 5.565441 0.966119 1.560267 4.645293 0.000000 4.160132 3.505911 5.518916 4.114787 4.164422 5.017786 3.418127 0.981015 4.149127 2.749419 1.765428 6.380461 6.373418 3.109084 6.955494 0.000000 4.039220 3.119556 5.313694 4.271150 4.126516 5.078552 3.528768 1.542665 4.680786 3.174344 2.248473 6.536419 6.672132 3.707487 7.071945 0.965537 0.000000 3.802421 4.600577 4.805992 2.893107 3.543063 3.483625 3.050500 3.912312 0.970329 2.774018 3.169733 3.925628 3.327822 1.829105 4.389676 4.279769 4.947037 0.000000 4.360066 4.967544 5.427925 3.288359 4.297332 4.371686 3.739603 3.683950 1.547172 3.244370 3.391487 4.896921 4.299436 2.312537 5.320635 4.155734 4.927714 0.983842 0.000000 3.735607 3.466079 4.866923 2.860707 4.481081 5.130037 4.124488 1.809779 3.138280 4.000344 3.414258 6.295932 6.158241 3.712445 6.556974 2.784079 3.214966 3.587160 3.182373 0.000000 4.239590 3.798737 5.228685 3.417079 5.180614 5.865004 4.927955 2.403440 3.981965 4.900954 4.260365 7.053079 6.966766 4.665658 7.233311 3.367121 3.634859 4.490329 4.052555 0.965757 0.000000 2.873566 2.809234 3.938672 1.919793 3.758332 4.361084 3.577051 2.236864 2.583097 3.775496 3.362103 5.509985 5.436889 3.481200 5.696497 3.124054 3.426573 3.249367 3.079612 0.971566 1.546087 0.000000 4.926314 6.126429 5.390548 4.450431 4.202725 3.463880 4.076871 6.409357 3.068277 4.239812 5.070568 2.722329 1.734017 3.572019 3.150990 6.599636 7.120277 2.746314 3.572060 6.188226 7.047991 5.634519 0.000000 4.496152 5.595805 5.161876 3.853244 3.891326 3.354881 3.618323 5.546161 2.229085 3.612275 4.349316 3.054047 2.158703 2.818202 3.527534 5.783399 6.365240 1.782201 2.593565 5.293763 6.169458 4.809377 0.981347 0.000000 5.562563 6.684317 6.108446 5.188135 4.646791 3.933720 4.382477 6.754671 3.708520 4.323232 5.211313 3.184318 2.255342 3.719902 3.766750 6.826660 7.378653 3.206610 3.979413 6.733742 7.637414 6.260778 0.965333 1.547496 0.000000 5.421390 5.676329 6.550571 4.259681 5.639177 5.916769 5.033969 3.538664 3.053268 4.357869 4.118494 6.612358 6.068442 3.598276 6.989980 4.159118 5.011887 2.756081 1.789221 2.782735 3.428097 3.184408 5.318878 4.348797 5.684546 0.000000 5.938166 6.266733 6.947663 4.651804 6.279874 6.485197 5.774208 4.336050 3.504837 5.223163 5.027793 7.067201 6.479513 4.415148 7.345586 5.036661 5.850168 3.272516 2.324212 3.266651 3.737544 3.616508 5.626994 4.698904 6.060181 0.965139 0.000000 4.819244 4.923418 5.961030 3.685175 5.224791 5.632007 4.686626 2.809074 2.911816 4.168967 3.784794 6.502390 6.089722 3.539728 6.836727 3.572556 4.338616 2.908248 2.091016 1.820938 2.452244 2.320194 5.608012 4.638961 6.058479 0.980125 1.546115 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7296,-1.6816,-.4316;-.2353,-2.5924,-.0029;1.7407,-2.2961,-1.1674;.0969,-.6845,-1.244;1.3419,-1.0417,.7687;2.1594,-.4587,.5583;.6777,-.4792,1.3399;-2.7767,-.7443,.8029;-.0348,1.1749,-.6938;-.2641,.418,2.0645;-1.1437,-.0284,2.0246;3.3789,.4254,.2784;3.0629,1.3527,.1358;-.3181,1.1323,1.3923;3.784,.1543,-.5557;-2.6936,-.8364,1.7761;-2.5503,-1.7798,1.9238;-.1823,2.0032,-.2104;-1.093,2.2791,-.4603;-2.7364,-.3975,-.9728;-3.2976,-.9472,-1.5346;-1.8214,-.6162,-1.2156;2.3952,2.9402,-.0668;1.434,2.7475,-.1122;2.5139,3.4548,.7413;-2.835,2.381,-.8557;-2.9788,2.7718,-1.7264;-2.9217,1.4139,-.9892; 0.5772648 0.4780270 0.3458846 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= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557043049835 -936.557043050 1 9.335085286912e+02 -4.092313696234e+03 1.285962037872e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.00D+01 1.26D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.93D+00 1.47D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.32D-02 2.26D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.22D-04 9.07D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.14D-07 3.29D-05. 55 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.24D-10 1.38D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.82D-13 3.95D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.10D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 484 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.489 0.767 105.969 -1.197 -0.591 98.832 100.892 0.422 99.979 -1.294 -0.131 93.887 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7531.800S Fri May 5 11:01:01 2023 -24.65942 -24.65030 -24.64967 -19.16391 -19.14294 -19.13544 -19.12798 -19.12753 -19.12696 -19.12685 -19.12659 -6.87209 -1.21056 -1.16722 -1.16507 -1.06457 -1.03438 -1.02687 -1.02455 -1.01798 -1.01063 -1.00635 -1.00246 -0.59477 -0.58039 -0.55411 -0.54852 -0.54334 -0.53828 -0.53536 -0.53372 -0.53189 -0.52266 -0.51293 -0.50105 -0.44322 -0.43541 -0.43089 -0.42724 -0.42287 -0.41315 -0.40820 -0.40399 -0.39967 -0.39473 -0.38778 -0.38147 -0.37956 -0.37385 -0.33729 -0.33684 -0.33325 -0.32852 -0.32614 -0.32349 -0.32290 -0.00592 0.01620 0.02566 0.03139 0.05785 0.06173 0.07545 0.08328 0.09029 0.10203 0.11143 0.12623 0.12881 0.13479 0.13946 0.14310 0.14975 0.15786 0.15901 0.16015 0.16819 0.17721 0.18224 0.18337 0.19713 0.20054 0.20541 0.20575 0.21194 0.22164 0.23253 0.23506 0.24330 0.24734 0.24832 0.25212 0.25913 0.26393 0.26499 0.26904 0.27412 0.27670 0.27992 0.28445 0.28866 0.29624 0.30005 0.30720 0.31302 0.31713 0.33061 0.33592 0.34720 0.35204 0.36234 0.36704 0.37871 0.38720 0.40008 0.42649 0.43585 0.44855 0.46310 0.47899 0.48575 0.49580 0.50669 0.50890 0.51822 0.53816 0.54869 0.55033 0.55847 0.56278 0.57369 0.57982 0.58988 0.59509 0.59985 0.61856 0.62994 0.64587 0.65802 0.67384 0.69187 0.69455 0.71446 0.77707 0.93312 0.94050 0.94861 0.95650 0.96969 0.97378 0.98288 0.99462 1.01202 1.01876 1.02662 1.03280 1.03833 1.04736 1.04800 1.07099 1.08367 1.08745 1.09610 1.11007 1.11183 1.13323 1.13949 1.16063 1.16868 1.19608 1.23002 1.24252 1.25221 1.26281 1.28324 1.29572 1.30029 1.31009 1.31781 1.32500 1.32883 1.33681 1.35679 1.36193 1.36980 1.37274 1.38500 1.39488 1.39852 1.40717 1.41073 1.42396 1.43509 1.44202 1.45204 1.46930 1.48778 1.49561 1.51057 1.52183 1.53460 1.55159 1.56788 1.59140 1.59667 1.61892 1.63045 1.64418 1.65142 1.65671 1.66912 1.68843 1.69199 1.72000 1.73912 1.75782 1.77337 1.80449 1.81743 1.83380 1.87164 2.00157 2.00623 2.01734 2.02287 2.03184 2.03431 2.04365 2.07023 2.13772 2.16857 2.20573 2.27494 2.27805 2.28982 2.30270 2.32025 2.33118 2.34438 2.36549 2.39454 2.39996 2.41991 2.50290 2.58595 2.59586 2.60140 2.62124 2.62693 2.67996 2.70568 2.71866 2.72049 2.75601 2.76424 2.77232 2.83463 2.84707 2.88274 2.93481 3.07099 3.07772 3.09322 3.10135 3.10455 3.11290 3.11749 3.13602 3.14998 3.16378 3.17197 3.17348 3.17791 3.21055 3.23067 3.27547 3.29044 3.30086 3.32122 3.32331 3.32643 3.34071 3.36133 3.45177 3.59486 3.66816 3.69768 3.70093 3.71629 3.73771 3.76178 3.77458 3.79546 3.79929 3.81215 3.81677 3.82894 3.84734 3.87892 3.88443 3.89432 3.90357 3.90932 3.92196 3.93625 3.94401 3.95481 3.96832 3.97523 4.08317 4.23744 4.25041 4.38516 4.63623 4.65228 4.99366 5.00332 5.00912 5.01903 5.02811 5.04902 5.10141 5.10277 5.36151 5.38555 5.38662 5.39668 5.41216 5.44844 5.48896 5.55472 5.62864 5.64592 5.64762 5.65286 5.67772 5.70698 5.71094 5.78256 6.31559 6.31893 6.35344 6.41078 6.42523 6.44646 6.50435 6.59859 6.65456 14.55541 49.87224 49.87930 49.88651 49.90501 49.92323 49.94111 49.94657 49.98184 66.82528 66.83936 66.85160 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.960695 -0.395982 -0.420750 -0.419868 -0.893172 0.574357 0.562836 0.383585 0.319796 -0.804799 0.437878 -0.746947 0.442250 0.376140 0.320825 -0.697938 0.306786 -0.759532 0.456077 -0.637663 0.344604 0.302735 -0.725309 0.406518 0.317712 -0.734581 0.325638 0.398109 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.960695 -0.395982 -0.420750 -0.419868 0.244021 0.009219 0.016128 -0.007567 0.016340 0.009676 -0.001079 -0.010834 0.00000 -1.30422699e+00 1.23564169e+00 -1.60663295e+00 1.08488814e+02 7.66641711e-01 1.05969085e+02 -1.19692205e+00 -5.91127798e-01 9.88323702e+01 -0.0008 -0.0007 0.0006 5.7493 11.3646 13.6348 21.4573 42.2351 44.4620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4331 41.9252 44.0795 50.9665 58.2852 63.3178 68.9627 80.1027 95.1607 103.6711 124.6407 139.8836 162.5294 193.0439 201.6948 207.8322 215.7367 219.4238 260.4797 264.6260 266.1948 272.4030 275.8882 283.4739 295.8196 321.9064 346.2815 352.6768 368.1691 389.9007 407.6411 414.4996 463.8712 480.1380 497.1879 503.9507 507.1650 531.1760 547.2725 612.0733 665.8743 703.5744 734.0875 745.5321 775.6296 800.1329 838.1912 848.9604 912.4385 988.2418 1036.1685 1060.2656 1205.8430 1352.0675 1588.5154 1604.4967 1607.0761 1621.0647 1626.9874 1644.7026 1659.0807 1757.4274 2331.1907 2646.9519 3294.9716 3352.7639 3394.3855 3459.0410 3478.5229 3495.8768 3513.3267 3694.4904 3729.7955 3816.5498 3825.4216 3826.9086 3829.7456 3835.9118 5.5557 6.5694 6.1202 7.1987 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5228,-1.7375,.2475;-.5945,-2.3428,.8217;1.4985,-2.6666,-.1076;.1106,-1.0188,-.9221;1.1107,-.7922,1.2404;2.0174,-.4032,.9589;.4844,-.0033,1.5038;-2.912,-.0804,.6381;.1934,.9197,-1.0345;-.3822,1.179,1.7647;-1.3088,.8385,1.7591;3.3688,.2019,.5659;3.2,1.0519,.0871;-.2759,1.6221,.8943;3.8038,-.3779,-.0728;-2.9289,.1577,1.5897;-2.933,-.6878,2.056;.1216,1.8738,-.8732;-.7157,2.1395,-1.3162;-2.6671,-.3676,-1.1319;-3.2483,-1.0155,-1.5503;-1.7742,-.7487,-1.168;2.7824,2.534,-.7102;1.8115,2.437,-.8148;2.9005,3.2788,-.1075;-2.3844,2.2782,-1.9466;-2.3946,2.3603,-2.9082;-2.594,1.338,-1.7656; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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-BF3/ CONF110 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 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 372 A 360 A 360 560 372 56 56 936.3037665400 28 28 28 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) -0.0296237760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394396 0.000000 1.393335 2.312748 0.000000 1.433335 2.300183 2.303252 0.000000 1.491686 2.342539 2.341151 2.393406 0.000000 2.126058 3.256171 2.555283 2.748325 1.025971 0.000000 2.141719 2.665017 3.273833 2.656362 1.041118 1.675423 0.000000 3.833579 3.243935 5.166919 3.528623 4.129396 4.950407 3.505855 0.000000 2.968600 3.835349 3.927356 1.943555 2.991204 3.008471 2.716561 3.666244 0.000000 3.409767 3.652024 4.672360 3.506052 2.527670 2.985114 1.488928 3.042260 2.869498 0.000000 3.503597 3.392573 4.863242 3.557167 2.963493 3.639526 1.997365 2.161296 3.172921 0.987240 0.000000 3.458642 4.716800 3.489983 3.784246 2.557713 1.531920 3.039972 6.287564 3.627658 4.057280 4.869182 0.000000 3.869594 5.144076 4.093939 3.853728 3.015914 2.067820 3.239615 6.240417 3.211775 3.957604 4.813604 0.990056 0.000000 3.513225 3.978312 4.748156 3.228534 2.805524 3.060263 1.895095 3.148568 2.105702 0.982416 1.558478 3.925328 3.613654 0.000000 3.565918 4.899516 3.248635 3.843415 3.024664 2.063016 3.693813 6.759865 3.955209 4.829347 5.565441 0.966119 1.560267 4.645293 0.000000 4.160132 3.505911 5.518916 4.114787 4.164422 5.017786 3.418127 0.981015 4.149127 2.749419 1.765428 6.380461 6.373418 3.109084 6.955494 0.000000 4.039220 3.119556 5.313694 4.271150 4.126516 5.078552 3.528768 1.542665 4.680786 3.174344 2.248473 6.536419 6.672132 3.707487 7.071945 0.965537 0.000000 3.802421 4.600577 4.805992 2.893107 3.543063 3.483625 3.050500 3.912312 0.970329 2.774018 3.169733 3.925628 3.327822 1.829105 4.389676 4.279769 4.947037 0.000000 4.360066 4.967544 5.427925 3.288359 4.297332 4.371686 3.739603 3.683950 1.547172 3.244370 3.391487 4.896921 4.299436 2.312537 5.320635 4.155734 4.927714 0.983842 0.000000 3.735607 3.466079 4.866923 2.860707 4.481081 5.130037 4.124488 1.809779 3.138280 4.000344 3.414258 6.295932 6.158241 3.712445 6.556974 2.784079 3.214966 3.587160 3.182373 0.000000 4.239590 3.798737 5.228685 3.417079 5.180614 5.865004 4.927955 2.403440 3.981965 4.900954 4.260365 7.053079 6.966766 4.665658 7.233311 3.367121 3.634859 4.490329 4.052555 0.965757 0.000000 2.873566 2.809234 3.938672 1.919793 3.758332 4.361084 3.577051 2.236864 2.583097 3.775496 3.362103 5.509985 5.436889 3.481200 5.696497 3.124054 3.426573 3.249367 3.079612 0.971566 1.546087 0.000000 4.926314 6.126429 5.390548 4.450431 4.202725 3.463880 4.076871 6.409357 3.068277 4.239812 5.070568 2.722329 1.734017 3.572019 3.150990 6.599636 7.120277 2.746314 3.572060 6.188226 7.047991 5.634519 0.000000 4.496152 5.595805 5.161876 3.853244 3.891326 3.354881 3.618323 5.546161 2.229085 3.612275 4.349316 3.054047 2.158703 2.818202 3.527534 5.783399 6.365240 1.782201 2.593565 5.293763 6.169458 4.809377 0.981347 0.000000 5.562563 6.684317 6.108446 5.188135 4.646791 3.933720 4.382477 6.754671 3.708520 4.323232 5.211313 3.184318 2.255342 3.719902 3.766750 6.826660 7.378653 3.206610 3.979413 6.733742 7.637414 6.260778 0.965333 1.547496 0.000000 5.421390 5.676329 6.550571 4.259681 5.639177 5.916769 5.033969 3.538664 3.053268 4.357869 4.118494 6.612358 6.068442 3.598276 6.989980 4.159118 5.011887 2.756081 1.789221 2.782735 3.428097 3.184408 5.318878 4.348797 5.684546 0.000000 5.938166 6.266733 6.947663 4.651804 6.279874 6.485197 5.774208 4.336050 3.504837 5.223163 5.027793 7.067201 6.479513 4.415148 7.345586 5.036661 5.850168 3.272516 2.324212 3.266651 3.737544 3.616508 5.626994 4.698904 6.060181 0.965139 0.000000 4.819244 4.923418 5.961030 3.685175 5.224791 5.632007 4.686626 2.809074 2.911816 4.168967 3.784794 6.502390 6.089722 3.539728 6.836727 3.572556 4.338616 2.908248 2.091016 1.820938 2.452244 2.320194 5.608012 4.638961 6.058479 0.980125 1.546115 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7296,-1.6816,-.4316;-.2353,-2.5924,-.0029;1.7407,-2.2961,-1.1674;.0969,-.6845,-1.244;1.3419,-1.0417,.7687;2.1594,-.4587,.5583;.6777,-.4792,1.3399;-2.7767,-.7443,.8029;-.0348,1.1749,-.6938;-.2641,.418,2.0645;-1.1437,-.0284,2.0246;3.3789,.4254,.2784;3.0629,1.3527,.1358;-.3181,1.1323,1.3923;3.784,.1543,-.5557;-2.6936,-.8364,1.7761;-2.5503,-1.7798,1.9238;-.1823,2.0032,-.2104;-1.093,2.2791,-.4603;-2.7364,-.3975,-.9728;-3.2976,-.9472,-1.5346;-1.8214,-.6162,-1.2156;2.3952,2.9402,-.0668;1.434,2.7475,-.1122;2.5139,3.4548,.7413;-2.835,2.381,-.8557;-2.9788,2.7718,-1.7264;-2.9217,1.4139,-.9892; 0.5772648 0.4780270 0.3458846 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= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557043049834 -936.557043050 1 9.335085371099e+02 -4.092313696250e+03 1.285962029470e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT107.600S Fri May 5 11:01:15 2023 -24.65942 -24.65030 -24.64967 -19.16391 -19.14294 -19.13544 -19.12798 -19.12753 -19.12696 -19.12685 -19.12659 -6.87209 -1.21056 -1.16722 -1.16507 -1.06457 -1.03438 -1.02687 -1.02455 -1.01798 -1.01063 -1.00635 -1.00246 -0.59477 -0.58039 -0.55411 -0.54852 -0.54334 -0.53828 -0.53535 -0.53372 -0.53189 -0.52266 -0.51293 -0.50105 -0.44322 -0.43541 -0.43089 -0.42724 -0.42287 -0.41315 -0.40820 -0.40399 -0.39967 -0.39473 -0.38778 -0.38147 -0.37956 -0.37385 -0.33729 -0.33684 -0.33325 -0.32852 -0.32614 -0.32349 -0.32291 -0.00592 0.01620 0.02566 0.03139 0.05785 0.06173 0.07545 0.08328 0.09029 0.10203 0.11143 0.12623 0.12881 0.13479 0.13946 0.14310 0.14975 0.15786 0.15901 0.16015 0.16819 0.17721 0.18224 0.18337 0.19713 0.20054 0.20541 0.20575 0.21193 0.22164 0.23253 0.23506 0.24330 0.24734 0.24832 0.25212 0.25913 0.26393 0.26499 0.26904 0.27412 0.27670 0.27992 0.28445 0.28866 0.29624 0.30005 0.30720 0.31302 0.31713 0.33061 0.33592 0.34720 0.35204 0.36234 0.36704 0.37871 0.38720 0.40008 0.42649 0.43585 0.44855 0.46310 0.47899 0.48575 0.49580 0.50669 0.50890 0.51822 0.53816 0.54869 0.55033 0.55847 0.56278 0.57369 0.57982 0.58988 0.59509 0.59985 0.61856 0.62994 0.64587 0.65802 0.67384 0.69187 0.69455 0.71446 0.77707 0.93312 0.94050 0.94861 0.95650 0.96969 0.97378 0.98288 0.99462 1.01202 1.01876 1.02662 1.03280 1.03833 1.04736 1.04800 1.07099 1.08367 1.08745 1.09610 1.11007 1.11183 1.13323 1.13949 1.16063 1.16868 1.19608 1.23002 1.24252 1.25221 1.26281 1.28324 1.29572 1.30029 1.31009 1.31781 1.32500 1.32883 1.33681 1.35679 1.36193 1.36980 1.37274 1.38500 1.39488 1.39852 1.40717 1.41073 1.42396 1.43509 1.44202 1.45204 1.46930 1.48778 1.49561 1.51057 1.52183 1.53460 1.55159 1.56788 1.59140 1.59667 1.61892 1.63045 1.64418 1.65142 1.65671 1.66912 1.68843 1.69199 1.72000 1.73912 1.75782 1.77337 1.80449 1.81743 1.83380 1.87164 2.00157 2.00623 2.01734 2.02287 2.03184 2.03431 2.04365 2.07023 2.13772 2.16857 2.20573 2.27494 2.27805 2.28982 2.30270 2.32025 2.33118 2.34438 2.36549 2.39454 2.39996 2.41991 2.50290 2.58595 2.59586 2.60140 2.62124 2.62693 2.67996 2.70568 2.71866 2.72049 2.75601 2.76424 2.77232 2.83463 2.84707 2.88274 2.93481 3.07099 3.07772 3.09322 3.10136 3.10455 3.11290 3.11749 3.13602 3.14998 3.16378 3.17197 3.17348 3.17791 3.21055 3.23067 3.27547 3.29044 3.30086 3.32122 3.32331 3.32643 3.34071 3.36133 3.45177 3.59486 3.66816 3.69768 3.70093 3.71629 3.73771 3.76178 3.77458 3.79546 3.79929 3.81215 3.81677 3.82894 3.84734 3.87892 3.88443 3.89432 3.90357 3.90932 3.92196 3.93625 3.94401 3.95481 3.96832 3.97523 4.08317 4.23744 4.25041 4.38516 4.63623 4.65228 4.99366 5.00332 5.00912 5.01903 5.02811 5.04902 5.10141 5.10277 5.36151 5.38555 5.38662 5.39668 5.41216 5.44844 5.48896 5.55472 5.62864 5.64592 5.64762 5.65286 5.67772 5.70698 5.71094 5.78256 6.31559 6.31893 6.35344 6.41078 6.42523 6.44646 6.50435 6.59859 6.65456 14.55541 49.87224 49.87930 49.88651 49.90501 49.92323 49.94111 49.94657 49.98184 66.82528 66.83936 66.85160 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.960695 -0.395981 -0.420750 -0.419868 -0.893173 0.574358 0.562836 0.383585 0.319796 -0.804798 0.437877 -0.746947 0.442250 0.376140 0.320825 -0.697937 0.306786 -0.759535 0.456078 -0.637663 0.344604 0.302735 -0.725309 0.406518 0.317712 -0.734581 0.325638 0.398109 -0.00000 -3.3150 3.1407 -4.0837 6.1261 -70.2598 -82.5960 -76.9496 12.6308 16.0336 -4.3760 6.3420 -5.9942 -0.3478 12.6308 16.0336 -4.3760 -8.7191 35.7018 -40.4496 -22.6105 -20.6741 -64.0114 -21.0360 5.2414 18.2852 23.9459 -1856.3142 -1427.6295 -614.8397 88.4888 118.4830 74.7563 10.8403 75.3589 -42.0363 -536.1381 -363.3992 -274.1721 -2.7929 111.7116 5.3728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-214 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF110 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.557043 RMSD=6.618e-09 Dipole=-0.971024,0.7388011,-2.0785501 Quadrupole=5.1057782,-8.5813921,3.4756139,11.6996764,8.3068611,-0.4118113 PG=C01 [X(B1F3H16O8)] 0 0.5227735047 -1.7374643185 0.2475229481 0 -0.5944817709 -2.3427885982 0.8216865223 0 1.4984683136 -2.6666133469 -0.1075599405 0 0.1105584081 -1.0188485786 -0.9221434071 0 1.1107155812 -0.7921589674 1.2404225477 0 2.0174055166 -0.4032344698 0.9588782943 0 0.4843791268 -0.0033250028 1.5038059068 0 -2.9120398834 -0.080412844 0.6381177735 0 0.1933510648 0.9196878837 -1.0345112494 0 -0.3822034212 1.1789959315 1.7646881811 0 -1.3088440223 0.8384844749 1.7590963464 0 3.3687677473 0.2019007821 0.5659293856 0 3.2000062771 1.0518822262 0.087116414 0 -0.2758774814 1.6220799515 0.8943356901 0 3.8037518014 -0.3779255614 -0.0728014643 0 -2.9288754097 0.1576584805 1.589658476 0 -2.9330456313 -0.6877603535 2.0560402501 0 0.1216040643 1.8738237945 -0.8732211426 0 -0.7157052484 2.1395183962 -1.3162384532 0 -2.6671197243 -0.367568549 -1.1318696142 0 -3.2482941156 -1.0155466158 -1.5502564529 0 -1.7741575452 -0.7486860469 -1.1680366727 0 2.7824038431 2.533992124 -0.7102367038 0 1.8114757999 2.4369942107 -0.8147961028 0 2.9004950789 3.2787572228 -0.1075366688 0 -2.3844463096 2.2781596685 -1.9466299112 0 -2.3946425309 2.3603196478 -2.9082115829 0 -2.593977717 1.337959707 -1.765619073 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5228,-1.7375,.2475;-.5945,-2.3428,.8217;1.4985,-2.6666,-.1076;.1106,-1.0188,-.9221;1.1107,-.7922,1.2404;2.0174,-.4032,.9589;.4844,-.0033,1.5038;-2.912,-.0804,.6381;.1934,.9197,-1.0345;-.3822,1.179,1.7647;-1.3088,.8385,1.7591;3.3688,.2019,.5659;3.2,1.0519,.0871;-.2759,1.6221,.8943;3.8038,-.3779,-.0728;-2.9289,.1577,1.5897;-2.933,-.6878,2.056;.1216,1.8738,-.8732;-.7157,2.1395,-1.3162;-2.6671,-.3676,-1.1319;-3.2483,-1.0155,-1.5503;-1.7742,-.7487,-1.168;2.7824,2.534,-.7102;1.8115,2.437,-.8148;2.9005,3.2788,-.1075;-2.3844,2.2782,-1.9466;-2.3946,2.3603,-2.9082;-2.594,1.338,-1.7656; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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-BF3/ CONF110 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 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 372 A 360 A 360 560 372 56 56 936.3037665400 28 28 28 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) -0.0296237760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394396 0.000000 1.393335 2.312748 0.000000 1.433335 2.300183 2.303252 0.000000 1.491686 2.342539 2.341151 2.393406 0.000000 2.126058 3.256171 2.555283 2.748325 1.025971 0.000000 2.141719 2.665017 3.273833 2.656362 1.041118 1.675423 0.000000 3.833579 3.243935 5.166919 3.528623 4.129396 4.950407 3.505855 0.000000 2.968600 3.835349 3.927356 1.943555 2.991204 3.008471 2.716561 3.666244 0.000000 3.409767 3.652024 4.672360 3.506052 2.527670 2.985114 1.488928 3.042260 2.869498 0.000000 3.503597 3.392573 4.863242 3.557167 2.963493 3.639526 1.997365 2.161296 3.172921 0.987240 0.000000 3.458642 4.716800 3.489983 3.784246 2.557713 1.531920 3.039972 6.287564 3.627658 4.057280 4.869182 0.000000 3.869594 5.144076 4.093939 3.853728 3.015914 2.067820 3.239615 6.240417 3.211775 3.957604 4.813604 0.990056 0.000000 3.513225 3.978312 4.748156 3.228534 2.805524 3.060263 1.895095 3.148568 2.105702 0.982416 1.558478 3.925328 3.613654 0.000000 3.565918 4.899516 3.248635 3.843415 3.024664 2.063016 3.693813 6.759865 3.955209 4.829347 5.565441 0.966119 1.560267 4.645293 0.000000 4.160132 3.505911 5.518916 4.114787 4.164422 5.017786 3.418127 0.981015 4.149127 2.749419 1.765428 6.380461 6.373418 3.109084 6.955494 0.000000 4.039220 3.119556 5.313694 4.271150 4.126516 5.078552 3.528768 1.542665 4.680786 3.174344 2.248473 6.536419 6.672132 3.707487 7.071945 0.965537 0.000000 3.802421 4.600577 4.805992 2.893107 3.543063 3.483625 3.050500 3.912312 0.970329 2.774018 3.169733 3.925628 3.327822 1.829105 4.389676 4.279769 4.947037 0.000000 4.360066 4.967544 5.427925 3.288359 4.297332 4.371686 3.739603 3.683950 1.547172 3.244370 3.391487 4.896921 4.299436 2.312537 5.320635 4.155734 4.927714 0.983842 0.000000 3.735607 3.466079 4.866923 2.860707 4.481081 5.130037 4.124488 1.809779 3.138280 4.000344 3.414258 6.295932 6.158241 3.712445 6.556974 2.784079 3.214966 3.587160 3.182373 0.000000 4.239590 3.798737 5.228685 3.417079 5.180614 5.865004 4.927955 2.403440 3.981965 4.900954 4.260365 7.053079 6.966766 4.665658 7.233311 3.367121 3.634859 4.490329 4.052555 0.965757 0.000000 2.873566 2.809234 3.938672 1.919793 3.758332 4.361084 3.577051 2.236864 2.583097 3.775496 3.362103 5.509985 5.436889 3.481200 5.696497 3.124054 3.426573 3.249367 3.079612 0.971566 1.546087 0.000000 4.926314 6.126429 5.390548 4.450431 4.202725 3.463880 4.076871 6.409357 3.068277 4.239812 5.070568 2.722329 1.734017 3.572019 3.150990 6.599636 7.120277 2.746314 3.572060 6.188226 7.047991 5.634519 0.000000 4.496152 5.595805 5.161876 3.853244 3.891326 3.354881 3.618323 5.546161 2.229085 3.612275 4.349316 3.054047 2.158703 2.818202 3.527534 5.783399 6.365240 1.782201 2.593565 5.293763 6.169458 4.809377 0.981347 0.000000 5.562563 6.684317 6.108446 5.188135 4.646791 3.933720 4.382477 6.754671 3.708520 4.323232 5.211313 3.184318 2.255342 3.719902 3.766750 6.826660 7.378653 3.206610 3.979413 6.733742 7.637414 6.260778 0.965333 1.547496 0.000000 5.421390 5.676329 6.550571 4.259681 5.639177 5.916769 5.033969 3.538664 3.053268 4.357869 4.118494 6.612358 6.068442 3.598276 6.989980 4.159118 5.011887 2.756081 1.789221 2.782735 3.428097 3.184408 5.318878 4.348797 5.684546 0.000000 5.938166 6.266733 6.947663 4.651804 6.279874 6.485197 5.774208 4.336050 3.504837 5.223163 5.027793 7.067201 6.479513 4.415148 7.345586 5.036661 5.850168 3.272516 2.324212 3.266651 3.737544 3.616508 5.626994 4.698904 6.060181 0.965139 0.000000 4.819244 4.923418 5.961030 3.685175 5.224791 5.632007 4.686626 2.809074 2.911816 4.168967 3.784794 6.502390 6.089722 3.539728 6.836727 3.572556 4.338616 2.908248 2.091016 1.820938 2.452244 2.320194 5.608012 4.638961 6.058479 0.980125 1.546115 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7296,-1.6816,-.4316;-.2353,-2.5924,-.0029;1.7407,-2.2961,-1.1674;.0969,-.6845,-1.244;1.3419,-1.0417,.7687;2.1594,-.4587,.5583;.6777,-.4792,1.3399;-2.7767,-.7443,.8029;-.0348,1.1749,-.6938;-.2641,.418,2.0645;-1.1437,-.0284,2.0246;3.3789,.4254,.2784;3.0629,1.3527,.1358;-.3181,1.1323,1.3923;3.784,.1543,-.5557;-2.6936,-.8364,1.7761;-2.5503,-1.7798,1.9238;-.1823,2.0032,-.2104;-1.093,2.2791,-.4603;-2.7364,-.3975,-.9728;-3.2976,-.9472,-1.5346;-1.8214,-.6162,-1.2156;2.3952,2.9402,-.0668;1.434,2.7475,-.1122;2.5139,3.4548,.7413;-2.835,2.381,-.8557;-2.9788,2.7718,-1.7264;-2.9217,1.4139,-.9892; 0.5772648 0.4780270 0.3458846 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= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557043049834 -936.557043050 1 9.335085371099e+02 -4.092313696250e+03 1.285962029470e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.8104 158.74 0.0181 0.000 55 57 -0.30369 55 58 0.10755 56 57 0.59179 -936.270016571 2 Singlet-A 7.8336 158.27 0.0122 0.000 53 57 -0.11940 54 57 -0.20184 55 57 0.53962 55 59 0.10263 56 57 0.32241 3 Singlet-A 7.8992 156.96 0.1159 0.000 54 57 0.62687 54 59 0.10574 55 57 0.21785 4 Singlet-A 8.0031 154.92 0.0620 0.000 53 57 0.64158 53 58 0.11995 53 59 0.11314 55 57 0.10002 55 58 0.11940 5 Singlet-A 8.0742 153.56 0.0630 0.000 50 57 -0.20725 51 57 0.48709 51 58 -0.20459 52 57 -0.39437 6 Singlet-A 8.1052 152.97 0.0576 0.000 50 57 -0.10761 50 58 0.14350 51 57 0.37392 52 57 0.52475 52 58 0.14667 7 Singlet-A 8.2039 151.13 0.0619 0.000 50 57 0.61229 50 58 0.13601 51 57 0.22311 52 58 0.14137 8 Singlet-A 8.5892 144.35 0.0092 0.000 54 57 0.14001 56 58 0.64936 9 Singlet-A 8.6259 143.74 0.0082 0.000 53 57 -0.19444 54 58 -0.29102 55 58 0.55292 56 57 -0.12984 56 60 0.10346 10 Singlet-A 8.7013 142.49 0.0021 0.000 54 57 0.10583 54 58 0.54537 55 57 0.10900 55 58 0.31117 55 59 -0.15194 55 61 -0.10452 11 Singlet-A 8.7140 142.28 0.0100 0.000 53 57 -0.10793 53 58 0.60646 53 59 0.10692 54 58 0.10309 55 57 -0.13719 55 59 0.10368 56 59 0.11300 12 Singlet-A 8.7760 141.28 0.0059 0.000 49 57 0.10180 50 57 -0.18723 50 58 0.20764 51 57 -0.12220 51 58 0.15815 52 57 -0.16072 52 58 0.55905 13 Singlet-A 8.8394 140.26 0.0227 0.000 50 58 0.11848 53 58 -0.19576 54 58 0.17215 55 59 0.43756 55 61 0.12137 56 59 0.37509 14 Singlet-A 8.8577 139.97 0.0235 0.000 50 58 -0.11900 54 58 -0.13242 54 59 -0.14534 55 59 -0.30187 55 60 0.16660 56 58 -0.14611 56 59 0.46205 56 60 -0.20824 15 Singlet-A 8.8881 139.49 0.0067 0.000 50 58 -0.20981 51 58 -0.19734 52 58 0.15021 54 59 0.41131 54 60 -0.15298 55 58 0.15891 56 60 -0.28020 16 Singlet-A 8.9186 139.02 0.0083 0.000 50 58 0.42427 51 58 0.19050 52 58 -0.26092 53 59 0.13008 54 59 0.17457 55 60 0.10610 56 60 -0.30799 17 Singlet-A 8.9584 138.40 0.0277 0.000 50 58 -0.17466 51 57 0.16142 51 58 0.46047 53 59 -0.21869 54 59 0.24939 55 59 -0.10813 55 60 -0.14984 56 59 0.13759 18 Singlet-A 8.9675 138.26 0.0131 0.000 50 58 -0.30321 51 57 0.12369 51 58 0.30709 53 58 -0.11565 53 59 0.21049 54 59 -0.22088 55 59 0.21764 55 60 0.17607 56 59 -0.15259 56 60 -0.22063 19 Singlet-A 8.9888 137.93 0.0091 0.000 53 58 -0.12386 53 59 0.46342 53 62 0.10449 54 59 0.25645 54 60 -0.11237 56 59 0.13984 56 60 0.31169 20 Singlet-A 9.0578 136.88 0.0230 0.000 50 58 -0.11313 52 58 0.11875 52 59 -0.12629 53 59 0.20654 53 60 0.29585 54 60 0.35888 55 60 -0.30722 56 60 -0.21887 PT4867.600S Fri May 5 11:11:25 2023 -24.65942 -24.65030 -24.64967 -19.16391 -19.14294 -19.13544 -19.12798 -19.12753 -19.12696 -19.12685 -19.12659 -6.87209 -1.21056 -1.16722 -1.16507 -1.06457 -1.03438 -1.02687 -1.02455 -1.01798 -1.01063 -1.00635 -1.00246 -0.59477 -0.58039 -0.55411 -0.54852 -0.54334 -0.53828 -0.53535 -0.53372 -0.53189 -0.52266 -0.51293 -0.50105 -0.44322 -0.43541 -0.43089 -0.42724 -0.42287 -0.41315 -0.40820 -0.40399 -0.39967 -0.39473 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.960695 -0.395981 -0.420750 -0.419868 -0.893173 0.574358 0.562836 0.383585 0.319796 -0.804798 0.437877 -0.746947 0.442250 0.376140 0.320825 -0.697937 0.306786 -0.759535 0.456078 -0.637663 0.344604 0.302735 -0.725309 0.406518 0.317712 -0.734581 0.325638 0.398109 -0.00000 -3.3150 3.1407 -4.0837 6.1261 -70.2598 -82.5960 -76.9496 12.6308 16.0336 -4.3760 6.3420 -5.9942 -0.3478 12.6308 16.0336 -4.3760 -8.7191 35.7018 -40.4496 -22.6105 -20.6741 -64.0114 -21.0360 5.2414 18.2852 23.9459 -1856.3142 -1427.6295 -614.8397 88.4888 118.4830 74.7563 10.8403 75.3589 -42.0363 -536.1381 -363.3992 -274.1721 -2.7929 111.7116 5.3728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-214 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF110 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.557043 RMSD=6.618e-09 PG=C01 [X(B1F3H16O8)] 0 0.5227735047 -1.7374643185 0.2475229481 0 -0.5944817709 -2.3427885982 0.8216865223 0 1.4984683136 -2.6666133469 -0.1075599405 0 0.1105584081 -1.0188485786 -0.9221434071 0 1.1107155812 -0.7921589674 1.2404225477 0 2.0174055166 -0.4032344698 0.9588782943 0 0.4843791268 -0.0033250028 1.5038059068 0 -2.9120398834 -0.080412844 0.6381177735 0 0.1933510648 0.9196878837 -1.0345112494 0 -0.3822034212 1.1789959315 1.7646881811 0 -1.3088440223 0.8384844749 1.7590963464 0 3.3687677473 0.2019007821 0.5659293856 0 3.2000062771 1.0518822262 0.087116414 0 -0.2758774814 1.6220799515 0.8943356901 0 3.8037518014 -0.3779255614 -0.0728014643 0 -2.9288754097 0.1576584805 1.589658476 0 -2.9330456313 -0.6877603535 2.0560402501 0 0.1216040643 1.8738237945 -0.8732211426 0 -0.7157052484 2.1395183962 -1.3162384532 0 -2.6671197243 -0.367568549 -1.1318696142 0 -3.2482941156 -1.0155466158 -1.5502564529 0 -1.7741575452 -0.7486860469 -1.1680366727 0 2.7824038431 2.533992124 -0.7102367038 0 1.8114757999 2.4369942107 -0.8147961028 0 2.9004950789 3.2787572228 -0.1075366688 0 -2.3844463096 2.2781596685 -1.9466299112 0 -2.3946425309 2.3603196478 -2.9082115829 0 -2.593977717 1.337959707 -1.765619073 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5228,-1.7375,.2475;-.5945,-2.3428,.8217;1.4985,-2.6666,-.1076;.1106,-1.0188,-.9221;1.1107,-.7922,1.2404;2.0174,-.4032,.9589;.4844,-.0033,1.5038;-2.912,-.0804,.6381;.1934,.9197,-1.0345;-.3822,1.179,1.7647;-1.3088,.8385,1.7591;3.3688,.2019,.5659;3.2,1.0519,.0871;-.2759,1.6221,.8943;3.8038,-.3779,-.0728;-2.9289,.1577,1.5897;-2.933,-.6878,2.056;.1216,1.8738,-.8732;-.7157,2.1395,-1.3162;-2.6671,-.3676,-1.1319;-3.2483,-1.0155,-1.5503;-1.7742,-.7487,-1.168;2.7824,2.534,-.7102;1.8115,2.437,-.8148;2.9005,3.2788,-.1075;-2.3844,2.2782,-1.9466;-2.3946,2.3603,-2.9082;-2.594,1.338,-1.7656; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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-BF3/ CONF110 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 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 684 A 612 A 612 872 684 56 56 936.3037665400 28 28 28 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) -0.0296237760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394396 0.000000 1.393335 2.312748 0.000000 1.433335 2.300183 2.303252 0.000000 1.491686 2.342539 2.341151 2.393406 0.000000 2.126058 3.256171 2.555283 2.748325 1.025971 0.000000 2.141719 2.665017 3.273833 2.656362 1.041118 1.675423 0.000000 3.833579 3.243935 5.166919 3.528623 4.129396 4.950407 3.505855 0.000000 2.968600 3.835349 3.927356 1.943555 2.991204 3.008471 2.716561 3.666244 0.000000 3.409767 3.652024 4.672360 3.506052 2.527670 2.985114 1.488928 3.042260 2.869498 0.000000 3.503597 3.392573 4.863242 3.557167 2.963493 3.639526 1.997365 2.161296 3.172921 0.987240 0.000000 3.458642 4.716800 3.489983 3.784246 2.557713 1.531920 3.039972 6.287564 3.627658 4.057280 4.869182 0.000000 3.869594 5.144076 4.093939 3.853728 3.015914 2.067820 3.239615 6.240417 3.211775 3.957604 4.813604 0.990056 0.000000 3.513225 3.978312 4.748156 3.228534 2.805524 3.060263 1.895095 3.148568 2.105702 0.982416 1.558478 3.925328 3.613654 0.000000 3.565918 4.899516 3.248635 3.843415 3.024664 2.063016 3.693813 6.759865 3.955209 4.829347 5.565441 0.966119 1.560267 4.645293 0.000000 4.160132 3.505911 5.518916 4.114787 4.164422 5.017786 3.418127 0.981015 4.149127 2.749419 1.765428 6.380461 6.373418 3.109084 6.955494 0.000000 4.039220 3.119556 5.313694 4.271150 4.126516 5.078552 3.528768 1.542665 4.680786 3.174344 2.248473 6.536419 6.672132 3.707487 7.071945 0.965537 0.000000 3.802421 4.600577 4.805992 2.893107 3.543063 3.483625 3.050500 3.912312 0.970329 2.774018 3.169733 3.925628 3.327822 1.829105 4.389676 4.279769 4.947037 0.000000 4.360066 4.967544 5.427925 3.288359 4.297332 4.371686 3.739603 3.683950 1.547172 3.244370 3.391487 4.896921 4.299436 2.312537 5.320635 4.155734 4.927714 0.983842 0.000000 3.735607 3.466079 4.866923 2.860707 4.481081 5.130037 4.124488 1.809779 3.138280 4.000344 3.414258 6.295932 6.158241 3.712445 6.556974 2.784079 3.214966 3.587160 3.182373 0.000000 4.239590 3.798737 5.228685 3.417079 5.180614 5.865004 4.927955 2.403440 3.981965 4.900954 4.260365 7.053079 6.966766 4.665658 7.233311 3.367121 3.634859 4.490329 4.052555 0.965757 0.000000 2.873566 2.809234 3.938672 1.919793 3.758332 4.361084 3.577051 2.236864 2.583097 3.775496 3.362103 5.509985 5.436889 3.481200 5.696497 3.124054 3.426573 3.249367 3.079612 0.971566 1.546087 0.000000 4.926314 6.126429 5.390548 4.450431 4.202725 3.463880 4.076871 6.409357 3.068277 4.239812 5.070568 2.722329 1.734017 3.572019 3.150990 6.599636 7.120277 2.746314 3.572060 6.188226 7.047991 5.634519 0.000000 4.496152 5.595805 5.161876 3.853244 3.891326 3.354881 3.618323 5.546161 2.229085 3.612275 4.349316 3.054047 2.158703 2.818202 3.527534 5.783399 6.365240 1.782201 2.593565 5.293763 6.169458 4.809377 0.981347 0.000000 5.562563 6.684317 6.108446 5.188135 4.646791 3.933720 4.382477 6.754671 3.708520 4.323232 5.211313 3.184318 2.255342 3.719902 3.766750 6.826660 7.378653 3.206610 3.979413 6.733742 7.637414 6.260778 0.965333 1.547496 0.000000 5.421390 5.676329 6.550571 4.259681 5.639177 5.916769 5.033969 3.538664 3.053268 4.357869 4.118494 6.612358 6.068442 3.598276 6.989980 4.159118 5.011887 2.756081 1.789221 2.782735 3.428097 3.184408 5.318878 4.348797 5.684546 0.000000 5.938166 6.266733 6.947663 4.651804 6.279874 6.485197 5.774208 4.336050 3.504837 5.223163 5.027793 7.067201 6.479513 4.415148 7.345586 5.036661 5.850168 3.272516 2.324212 3.266651 3.737544 3.616508 5.626994 4.698904 6.060181 0.965139 0.000000 4.819244 4.923418 5.961030 3.685175 5.224791 5.632007 4.686626 2.809074 2.911816 4.168967 3.784794 6.502390 6.089722 3.539728 6.836727 3.572556 4.338616 2.908248 2.091016 1.820938 2.452244 2.320194 5.608012 4.638961 6.058479 0.980125 1.546115 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7296,-1.6816,-.4316;-.2353,-2.5924,-.0029;1.7407,-2.2961,-1.1674;.0969,-.6845,-1.244;1.3419,-1.0417,.7687;2.1594,-.4587,.5583;.6777,-.4792,1.3399;-2.7767,-.7443,.8029;-.0348,1.1749,-.6938;-.2641,.418,2.0645;-1.1437,-.0284,2.0246;3.3789,.4254,.2784;3.0629,1.3527,.1358;-.3181,1.1323,1.3923;3.784,.1543,-.5557;-2.6936,-.8364,1.7761;-2.5503,-1.7798,1.9238;-.1823,2.0032,-.2104;-1.093,2.2791,-.4603;-2.7364,-.3975,-.9728;-3.2976,-.9472,-1.5346;-1.8214,-.6162,-1.2156;2.3952,2.9402,-.0668;1.434,2.7475,-.1122;2.5139,3.4548,.7413;-2.835,2.381,-.8557;-2.9788,2.7718,-1.7264;-2.9217,1.4139,-.9892; 0.5772648 0.4780270 0.3458846 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= 612 RedAO= T EigKep= 3.77D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.563211505109 -936.581939187913 -0.018727682804 -936.600987431287 -0.019048243374 -936.601129128652 -0.000141697365 -936.601139547824 -0.000010419173 -936.601140426468 -0.000000878644 -936.601140463219 -0.000000036751 -936.601140473994 -0.000000010775 -936.601140473984 0.000000000011 -936.601140474111 -0.000000000128 -936.601140474 10 9.333873172819e+02 -4.092613064436e+03 1.286338520060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2558.400S Fri May 5 11:16:46 2023 -24.65732 -24.64829 -24.64752 -19.16161 -19.14258 -19.13507 -19.12763 -19.12739 -19.12671 -19.12655 -19.12636 -6.86150 -1.20654 -1.16406 -1.16162 -1.06217 -1.03338 -1.02575 -1.02343 -1.01680 -1.00950 -1.00515 -1.00127 -0.59123 -0.57803 -0.55246 -0.54711 -0.54177 -0.53665 -0.53402 -0.53242 -0.53077 -0.52098 -0.50984 -0.49812 -0.44226 -0.43501 -0.43004 -0.42655 -0.42191 -0.41261 -0.40798 -0.40379 -0.39902 -0.39416 -0.38753 -0.38137 -0.37873 -0.37327 -0.33721 -0.33689 -0.33316 -0.32870 -0.32635 -0.32374 -0.32306 -0.00636 0.01550 0.02504 0.03039 0.05624 0.06022 0.07342 0.08129 0.08821 0.09988 0.10844 0.12438 0.12728 0.13281 0.13731 0.14088 0.14787 0.15523 0.15681 0.15880 0.16531 0.17452 0.17899 0.18013 0.19297 0.19619 0.20134 0.20274 0.20955 0.21756 0.22396 0.22796 0.23638 0.24077 0.24259 0.24674 0.24936 0.25560 0.25988 0.26432 0.26604 0.27037 0.27536 0.27773 0.28096 0.28685 0.29236 0.29813 0.30485 0.30904 0.31570 0.32320 0.33659 0.34198 0.35036 0.35598 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5.75121 5.75967 5.77782 5.79551 5.83257 5.84195 5.87703 5.90070 5.91155 5.93153 5.94901 6.09623 6.37574 6.45422 6.47582 6.49428 6.53762 6.62434 6.63900 6.64528 6.64912 6.66965 6.68523 6.71371 6.73701 6.74637 6.76433 6.78326 6.86179 6.89794 6.90937 6.93883 6.94566 6.95818 6.97148 6.97739 6.98803 6.99463 6.99963 7.01046 7.02441 7.04870 7.06518 7.07616 7.08196 7.12406 7.14973 7.16596 7.17827 7.22856 7.34746 7.36883 7.38943 7.44046 7.46037 7.65603 8.02588 8.05545 14.35663 14.37505 14.37762 14.38745 14.38991 14.39250 14.40041 14.40298 14.41700 14.42150 14.42589 14.43018 14.43498 14.44263 14.44912 14.45359 14.45694 14.46600 14.47133 14.49121 14.50393 14.50988 14.55071 14.59035 14.67057 14.67249 14.67666 14.67835 14.68350 14.70232 14.71132 14.77849 14.93418 15.04104 15.05485 15.06446 15.06898 15.06990 15.07452 15.10107 15.99690 19.32297 19.33717 19.35879 19.36136 19.36857 19.38439 19.40650 19.43140 19.45255 19.47010 19.50890 19.52632 19.57758 19.60656 19.61927 50.00141 50.01540 50.01966 50.02634 50.05870 50.07038 50.07963 50.12507 66.98606 67.07274 67.07652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.188878 -0.436858 -0.432440 -0.416546 -1.175784 0.662548 0.691203 0.445490 0.307817 -0.944130 0.483104 -0.796504 0.505709 0.427325 0.293482 -0.737822 0.281283 -0.745850 0.455108 -0.631061 0.308113 0.317633 -0.780701 0.463154 0.292680 -0.780695 0.293271 0.461596 -0.00000 -3.2075 3.2801 -3.7770 5.9425 -69.1679 -81.9451 -76.1735 12.2617 15.4572 -4.2790 6.5943 -6.1829 -0.4114 12.2617 15.4572 -4.2790 -7.7727 36.8960 -38.0146 -22.2392 -18.8437 -61.3010 -20.5793 5.0533 18.0056 22.7604 -1839.4100 -1419.6698 -607.7792 86.1990 114.1291 71.9099 9.5891 71.6850 -40.9681 -530.2246 -360.0896 -273.7419 -2.0873 108.7043 6.3368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-214 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF110 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6011405 RMSD=2.280e-09 Dipole=-0.9322426,0.8269369,-1.9781559 Quadrupole=5.2817097,-8.578707,3.2969973,11.2640628,8.0461657,-0.3521144 PG=C01 [X(B1F3H16O8)] 0 0.5227735047 -1.7374643185 0.2475229481 0 -0.5944817709 -2.3427885982 0.8216865223 0 1.4984683136 -2.6666133469 -0.1075599405 0 0.1105584081 -1.0188485786 -0.9221434071 0 1.1107155812 -0.7921589674 1.2404225477 0 2.0174055166 -0.4032344698 0.9588782943 0 0.4843791268 -0.0033250028 1.5038059068 0 -2.9120398834 -0.080412844 0.6381177735 0 0.1933510648 0.9196878837 -1.0345112494 0 -0.3822034212 1.1789959315 1.7646881811 0 -1.3088440223 0.8384844749 1.7590963464 0 3.3687677473 0.2019007821 0.5659293856 0 3.2000062771 1.0518822262 0.087116414 0 -0.2758774814 1.6220799515 0.8943356901 0 3.8037518014 -0.3779255614 -0.0728014643 0 -2.9288754097 0.1576584805 1.589658476 0 -2.9330456313 -0.6877603535 2.0560402501 0 0.1216040643 1.8738237945 -0.8732211426 0 -0.7157052484 2.1395183962 -1.3162384532 0 -2.6671197243 -0.367568549 -1.1318696142 0 -3.2482941156 -1.0155466158 -1.5502564529 0 -1.7741575452 -0.7486860469 -1.1680366727 0 2.7824038431 2.533992124 -0.7102367038 0 1.8114757999 2.4369942107 -0.8147961028 0 2.9004950789 3.2787572228 -0.1075366688 0 -2.3844463096 2.2781596685 -1.9466299112 0 -2.3946425309 2.3603196478 -2.9082115829 0 -2.593977717 1.337959707 -1.765619073