Gaussian 16 GINC-CIBELES2-094 LAMSABHI Optimization 8h2O-BF3/ CONF137 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:1.1562,.4629,-1.1902;1.6433,1.2093,-2.2503;-.1371,.0296,-1.4669;1.9805,-.6501,-.9582;1.1897,1.3076,.042;.6591,2.1881,-.0316;.8447,.8328,.9415;1.1221,-3.8221,-.2065;-.9859,-2.6471,-.1216;.2967,.3133,2.0983;-.6379,.1245,1.8468;-.2202,3.4096,-.0912;-1.1188,3.0048,-.2039;.6996,-.5613,2.3298;-.2281,3.7999,.7899;.7656,-3.0029,.1536;1.2191,-2.2939,-.3245;-1.9143,-2.3764,-.2664;-1.9371,-2.0876,-1.1854;-2.5575,2.1518,-.428;-2.4629,1.3441,.1188;-2.4909,1.835,-1.3348;1.3406,-2.0914,2.6935;.6885,-2.4823,3.2857;1.1834,-2.5318,1.8344;-2.1974,-.1046,1.1344;-2.1227,-.9469,.6179;-2.8998,-.2512,1.7764; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084075/Gau-18638.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084075/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF13 #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/ CONF137 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 R30 1 1 1 1 4 5 5 6 7 8 9 9 10 10 11 12 12 13 14 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 17 6 7 12 10 16 16 18 11 14 26 13 15 20 23 17 25 19 27 21 22 26 24 25 27 28 1.385 1.3917 1.4043 1.4943 1.9192 1.0306 1.0741 1.5063 1.3814 0.9633 1.8083 0.9779 0.9861 0.9903 1.7298 0.992 0.9637 1.6875 1.6984 0.968 1.7949 0.9636 1.6938 0.9799 0.9629 1.789 0.9637 0.9781 0.9909 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 17 6 7 7 11 14 14 13 15 15 9 17 25 17 25 25 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 110.0271 110.3146 108.5765 109.3615 111.1487 107.3759 120.0353 114.3654 115.6862 105.7834 103.5518 111.4949 106.0333 101.6789 107.2839 105.1647 117.9599 105.3559 119.158 103.5612 108.4405 99.2834 104.2783 105.8484 104.0059 105.0888 103.4432 104.3387 103.9837 99.024 104.3784 105.0896 105.0224 113.7805 113.8025 113.1799 105.858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 16 10 12 10 4 20 16 18 5 5 16 10 12 10 4 20 16 18 6 7 9 11 13 14 17 21 25 27 6 7 9 11 13 14 17 21 25 27 12 10 18 26 20 23 16 26 23 26 12 10 18 26 20 23 16 26 23 26 21 8 1 1 1 4 10 1 5 1 21 8 1 1 1 4 10 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.9765 175.6358 170.4392 173.6002 179.543 167.5042 177.6308 168.8114 177.6269 178.4161 184.2111 181.8921 182.8758 179.0495 182.2268 180.1084 177.9312 175.6086 181.3789 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 9 9 17 17 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 1 1 1 4 4 4 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 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 4 4 4 5 5 5 5 5 5 16 16 16 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 6 7 6 7 6 7 8 9 25 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 19 27 19 27 19 27 14 24 14 24 14 24 11 21 28 11 21 28 11 27 28 11 27 28 -146.8947 -25.753 94.955 57.3871 -179.3031 -63.7703 59.5395 176.6577 -60.0325 142.5576 15.4708 -93.9218 -60.0773 53.7416 65.9888 179.8076 62.4144 171.7393 -64.2692 45.0557 -159.9183 -52.813 -48.5707 58.5346 -39.4947 79.3407 -163.985 -155.1558 -36.3204 80.3539 36.1707 -72.0586 -74.6992 177.0716 -75.787 175.9999 39.8819 -68.3312 143.9488 35.7357 166.6961 -88.2785 -52.7534 52.272 53.4519 158.4773 -0.4872 112.9798 -121.0122 -109.7107 3.7563 129.7643 1.2044 -112.6337 125.6215 109.1369 -4.7012 -126.446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 946.0519160551 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= 1.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 28 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00214 0.00236 0.00315 0.00351 0.00436 0.00528 0.00696 0.00775 0.00891 0.01154 0.01197 0.01363 0.01412 0.01564 0.02022 0.02280 0.02607 0.02736 0.02940 0.03455 0.03801 0.04063 0.04278 0.04455 0.04586 0.04679 0.04904 0.05092 0.05416 0.05631 0.05782 0.05988 0.06110 0.06148 0.06395 0.06837 0.06907 0.07134 0.07324 0.07468 0.07654 0.07744 0.08356 0.08696 0.08888 0.09020 0.09417 0.09821 0.10281 0.10951 0.11373 0.11576 0.12138 0.12498 0.16241 0.17960 0.19923 0.26233 0.31752 0.38613 0.38960 0.42422 0.46136 0.47234 0.47662 0.47933 0.48838 0.50342 0.50596 0.51231 0.52796 0.54662 0.54703 0.54728 0.54793 0.54849 0.55312 -2.20473760e-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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63902 2.65020 2.67614 2.82700 3.46159 1.93289 1.97450 2.91781 2.78185 1.82522 3.39478 1.85549 1.86119 1.86326 3.33002 1.87256 1.82494 3.25611 3.33519 1.83991 3.40917 1.82476 3.27204 1.85873 1.82446 3.36741 1.82402 1.85341 1.86994 1.82452 1.93008 1.92899 1.88811 1.91138 1.93269 1.87173 2.07924 1.96794 2.00340 1.86241 1.81768 1.95304 1.84323 1.79167 1.93831 1.84843 2.02725 1.84738 2.06525 1.87143 1.86615 1.75787 1.82983 1.85752 1.87789 1.87805 1.87520 1.83229 1.90445 1.71027 1.83661 1.81085 1.82751 2.03092 1.95279 1.98756 1.85027 3.06164 3.21399 3.11928 3.00073 3.03410 3.10478 2.93488 3.13389 2.92074 3.08222 3.17328 3.19456 3.21831 3.16964 3.14800 3.18364 3.15962 3.08425 3.11612 3.17054 -2.52937 -0.39883 1.69937 1.04239 -3.10303 -1.07530 1.06247 3.12331 -1.02211 2.42366 0.19380 -1.70624 -1.09269 0.89743 1.08126 3.07138 1.22806 -3.09548 -0.95570 1.00395 -2.82796 -0.92874 -0.88086 1.01836 -0.65498 1.37438 -2.85619 -2.68693 -0.65756 1.39505 0.48418 -1.46093 -1.54274 2.79533 -1.24637 3.05587 0.82794 -1.15300 2.69018 0.70923 2.94144 -1.41240 -0.96840 0.96095 0.95486 2.88420 -0.06879 1.86059 -2.22239 -2.01270 -0.08332 2.11688 0.06650 -1.89250 2.27935 2.06275 0.10375 -2.00759 -0.00000 0.00001 -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 -0.00001 -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 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00015 0.00015 -0.00013 -0.00029 -0.00043 -0.00031 0.00062 0.00119 -0.00185 0.00001 -0.00063 0.00003 0.00008 0.00009 -0.00093 0.00005 -0.00001 0.00025 -0.00121 0.00001 -0.00017 -0.00001 -0.00168 0.00004 0.00002 -0.00009 -0.00000 0.00002 0.00018 -0.00001 -0.00016 -0.00007 -0.00001 0.00000 -0.00000 0.00025 0.00091 -0.00002 0.00098 0.00003 0.00041 0.00010 0.00020 -0.00066 0.00036 -0.00003 -0.00103 0.00007 -0.00141 0.00088 0.00176 0.00002 0.00011 0.00049 0.00186 -0.00095 -0.00297 -0.00017 0.00215 -0.00038 0.00009 -0.00013 -0.00027 0.00042 -0.00331 0.00285 -0.00004 -0.00052 0.00071 -0.00020 0.00025 -0.00013 -0.00054 -0.00051 -0.00030 -0.00071 -0.00010 -0.00001 -0.00028 0.00074 0.00023 0.00055 -0.00031 -0.00225 0.00158 -0.00025 0.00030 -0.00302 -0.00326 -0.00311 0.00031 0.00111 0.00051 0.00131 0.00036 0.00116 0.00099 0.00215 0.00013 -0.00058 0.00012 0.00017 0.00088 0.00020 -0.00015 -0.00087 -0.00121 -0.00100 -0.00050 -0.00041 0.00009 0.00142 -0.00236 -0.00240 0.00095 -0.00283 -0.00287 0.00413 0.00606 0.00392 0.00585 -0.00088 -0.00314 -0.00063 -0.00289 0.00035 -0.00191 0.00230 0.00436 0.00141 0.00347 0.00270 0.00477 0.00250 0.00087 0.00228 0.00138 -0.00024 0.00116 -0.00389 -0.00208 -0.00134 -0.00807 -0.00626 -0.00552 -0.00016 -0.00013 0.00008 0.00034 0.00044 0.00028 -0.00068 -0.00108 0.00199 -0.00001 0.00068 -0.00004 -0.00007 -0.00009 0.00086 -0.00003 0.00001 -0.00043 0.00118 -0.00001 0.00020 0.00001 0.00163 -0.00005 -0.00003 0.00006 0.00001 -0.00003 -0.00017 0.00001 0.00015 0.00008 -0.00002 0.00003 -0.00002 -0.00023 -0.00074 0.00003 -0.00090 -0.00000 -0.00057 -0.00012 -0.00024 0.00054 -0.00018 0.00003 0.00108 -0.00006 0.00150 -0.00080 -0.00199 -0.00001 -0.00013 -0.00052 -0.00201 0.00093 0.00321 0.00019 -0.00234 0.00042 -0.00014 0.00010 0.00026 -0.00043 0.00367 -0.00308 0.00001 0.00048 -0.00082 0.00012 -0.00029 0.00032 0.00070 0.00042 0.00071 0.00086 0.00011 0.00014 0.00028 -0.00083 -0.00031 -0.00066 0.00030 0.00212 -0.00184 0.00012 -0.00049 0.00303 0.00329 0.00314 -0.00045 -0.00115 -0.00061 -0.00131 -0.00050 -0.00119 -0.00095 -0.00219 0.00007 0.00063 -0.00026 -0.00004 -0.00093 -0.00013 0.00023 0.00083 0.00119 0.00143 0.00085 0.00065 0.00007 -0.00147 0.00268 0.00266 -0.00088 0.00327 0.00325 -0.00488 -0.00697 -0.00481 -0.00690 0.00077 0.00324 0.00060 0.00306 -0.00043 0.00204 -0.00236 -0.00463 -0.00162 -0.00389 -0.00287 -0.00514 -0.00272 -0.00099 -0.00253 -0.00152 0.00021 -0.00133 0.00443 0.00241 0.00164 0.00904 0.00702 0.00625 -0.00001 0.00002 -0.00005 0.00005 0.00002 -0.00003 -0.00006 0.00011 0.00014 -0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00007 0.00001 -0.00000 -0.00017 -0.00002 -0.00001 0.00003 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00016 0.00002 0.00007 0.00003 -0.00017 -0.00002 -0.00005 -0.00011 0.00018 -0.00000 0.00005 0.00001 0.00009 0.00008 -0.00023 0.00001 -0.00001 -0.00002 -0.00015 -0.00002 0.00024 0.00002 -0.00019 0.00004 -0.00005 -0.00003 -0.00001 -0.00001 0.00035 -0.00023 -0.00004 -0.00004 -0.00011 -0.00008 -0.00004 0.00020 0.00016 -0.00009 0.00041 0.00015 0.00001 0.00014 0.00000 -0.00008 -0.00008 -0.00012 -0.00001 -0.00014 -0.00026 -0.00013 -0.00019 0.00001 0.00003 0.00003 -0.00015 -0.00004 -0.00010 0.00000 -0.00014 -0.00004 0.00005 -0.00005 0.00019 0.00005 -0.00014 0.00013 -0.00005 0.00007 0.00009 -0.00004 -0.00001 0.00042 0.00034 0.00023 0.00015 -0.00005 0.00032 0.00026 0.00007 0.00045 0.00038 -0.00075 -0.00090 -0.00090 -0.00105 -0.00011 0.00010 -0.00003 0.00018 -0.00008 0.00013 -0.00006 -0.00026 -0.00021 -0.00042 -0.00017 -0.00037 -0.00022 -0.00011 -0.00025 -0.00013 -0.00003 -0.00016 0.00054 0.00034 0.00029 0.00097 0.00077 0.00072 2.63901 2.65022 2.67609 2.82704 3.46161 1.93286 1.97445 2.91792 2.78199 1.82522 3.39483 1.85548 1.86119 1.86326 3.32995 1.87258 1.82494 3.25594 3.33517 1.83991 3.40920 1.82476 3.27200 1.85872 1.82446 3.36738 1.82402 1.85341 1.86995 1.82452 1.93007 1.92899 1.88808 1.91141 1.93266 1.87175 2.07940 1.96796 2.00347 1.86243 1.81752 1.95302 1.84319 1.79156 1.93849 1.84843 2.02730 1.84739 2.06535 1.87151 1.86592 1.75788 1.82982 1.85750 1.87774 1.87803 1.87544 1.83231 1.90426 1.71031 1.83656 1.81083 1.82751 2.03092 1.95314 1.98733 1.85023 3.06160 3.21388 3.11919 3.00070 3.03430 3.10494 2.93480 3.13431 2.92089 3.08223 3.17341 3.19457 3.21823 3.16957 3.14789 3.18363 3.15949 3.08399 3.11599 3.17035 -2.52936 -0.39880 1.69939 1.04224 -3.10307 -1.07540 1.06247 3.12317 -1.02214 2.42370 0.19375 -1.70604 -1.09264 0.89730 1.08139 3.07132 1.22813 -3.09539 -0.95574 1.00394 -2.82754 -0.92840 -0.88063 1.01851 -0.65504 1.37470 -2.85594 -2.68685 -0.65712 1.39543 0.48343 -1.46184 -1.54363 2.79428 -1.24647 3.05597 0.82792 -1.15282 2.69010 0.70936 2.94138 -1.41266 -0.96861 0.96053 0.95469 2.88383 -0.06901 1.86048 -2.22265 -2.01283 -0.08335 2.11672 0.06704 -1.89216 2.27965 2.06372 0.10451 -2.00686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001312 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.101685e-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 R30 1 1 1 1 4 5 5 6 7 8 9 9 10 10 11 12 12 13 14 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 17 6 7 12 10 16 16 18 11 14 26 13 15 20 23 17 25 19 27 21 22 26 24 25 27 28 1.3965 1.4024 1.4162 1.496 1.8318 1.0228 1.0449 1.544 1.4721 0.9659 1.7964 0.9819 0.9849 0.986 1.7622 0.9909 0.9657 1.7231 1.7649 0.9736 1.8041 0.9656 1.7315 0.9836 0.9655 1.782 0.9652 0.9808 0.9895 0.9655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 17 6 7 7 11 14 14 13 15 15 9 17 25 17 25 25 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 110.5852 110.5228 108.1808 109.514 110.7349 107.2423 119.1317 112.7549 114.7861 106.708 104.1455 111.9007 105.6094 102.6554 111.0567 105.9074 116.1531 105.8469 118.3303 107.2251 106.9226 100.7186 104.8415 106.4278 107.5953 107.6043 107.4412 104.9824 109.117 97.9912 105.2299 103.7543 104.7089 116.3634 111.8864 113.8787 106.0127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 16 10 12 10 4 20 16 18 5 5 16 10 12 10 4 20 16 6 7 9 11 13 14 17 21 25 27 6 7 9 11 13 14 17 21 25 12 10 18 26 20 23 16 26 23 26 12 10 18 26 20 23 16 26 23 21 8 1 1 1 4 10 1 5 1 21 8 1 1 1 4 10 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.4189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.1479 178.7213 171.9293 173.8414 177.891 168.1564 179.5589 167.3462 176.598 181.8153 183.0351 184.3958 181.6071 180.3673 182.4094 181.0331 176.7147 178.5407 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 9 9 17 17 9 9 9 19 19 19 13 13 13 22 22 1 1 1 1 1 1 1 1 1 4 4 4 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 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 4 4 4 5 5 5 5 5 5 16 16 16 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 17 17 17 6 7 6 7 6 7 8 9 25 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 19 27 19 27 19 27 14 24 14 24 14 24 11 21 28 11 21 28 11 27 28 11 27 -144.9221 -22.8511 97.3665 59.7244 -177.7907 -61.61 60.8749 178.9528 -58.5624 138.8652 11.1038 -97.7602 -62.6063 51.4191 61.9515 175.9768 70.3626 -177.3577 -54.7576 57.5221 -162.0303 -53.2129 -50.4698 58.3476 -37.5277 78.7464 -163.6477 -153.9496 -37.6756 79.9303 27.7417 -83.7054 -88.3922 160.1607 -71.4117 175.0885 47.4377 -66.0621 154.1359 40.6361 168.532 -80.9247 -55.485 55.0583 54.7094 165.2527 -3.9413 106.6039 -127.3337 -115.3193 -4.774 121.2883 3.8103 -108.4323 130.5972 118.1868 5.9442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0292982621 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:1.1562,.4629,-1.1902;1.6432,1.2093,-2.2503;-.1371,.0296,-1.4669;1.9805,-.6501,-.9582;1.1897,1.3076,.042;.6591,2.1881,-.0315;.8447,.8328,.9415;1.1221,-3.8221,-.2065;-.9859,-2.6471,-.1216;.2967,.3133,2.0983;-.6379,.1245,1.8468;-.2202,3.4096,-.0912;-1.1188,3.0048,-.2039;.6997,-.5613,2.3298;-.2281,3.7999,.7899;.7656,-3.0029,.1536;1.2191,-2.2939,-.3245;-1.9143,-2.3764,-.2664;-1.9371,-2.0876,-1.1854;-2.5575,2.1518,-.428;-2.4629,1.3441,.1188;-2.4909,1.835,-1.3348;1.3406,-2.0914,2.6935;.6885,-2.4823,3.2857;1.1834,-2.5318,1.8344;-2.1975,-.1046,1.1344;-2.1227,-.9469,.6179;-2.8998,-.2512,1.7764; 0.000000 1.384996 0.000000 1.391724 2.274935 0.000000 1.404327 2.289290 2.281430 0.000000 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2.300923 0.000000 1.416153 2.311360 2.301981 0.000000 1.495981 2.343478 2.385441 2.345074 0.000000 2.113733 2.608580 2.671455 3.257677 1.022844 0.000000 2.154135 3.285012 2.704908 2.632699 1.044863 1.659053 0.000000 4.318726 5.370783 4.153403 3.292803 5.101708 5.961500 4.781871 0.000000 3.951309 5.171667 3.134789 3.694608 4.541863 5.093380 4.093992 2.385308 0.000000 3.453373 4.703987 3.658848 3.633611 2.514521 2.930684 1.472092 4.808501 3.929496 0.000000 3.625955 4.912495 3.445008 3.959516 2.902436 3.146953 1.961052 4.796801 3.445931 0.984897 0.000000 3.403098 3.563209 3.565976 4.699695 2.564640 1.544040 3.019548 7.281406 6.069487 3.966796 3.953170 0.000000 3.577599 3.937591 3.353168 4.880756 2.917001 2.009076 3.166004 7.105127 5.610651 3.889939 3.631257 0.990918 0.000000 3.735057 5.050249 3.977187 3.534575 3.051802 3.682349 2.054759 4.174899 3.645048 0.985995 1.569972 4.863426 4.797436 0.000000 4.156193 4.371475 4.408402 5.352025 3.063338 2.094793 3.341394 7.896231 6.683363 4.071374 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5.172676 3.764647 3.748609 0.983597 0.000000 4.192104 4.662866 3.203334 5.387528 4.206455 3.644010 4.316400 6.813975 4.875841 4.788468 4.136280 3.121152 2.213206 5.512139 3.760694 6.034120 5.720835 4.399172 4.032428 0.965465 1.546152 0.000000 4.684263 5.985858 4.935482 3.952019 4.393273 5.204835 3.552834 3.384375 3.687203 2.749914 3.141491 6.514480 6.453361 1.764906 6.733136 2.769163 3.046860 4.379203 5.129833 6.578878 5.752981 6.919699 0.000000 5.477193 6.819472 5.560435 4.818604 5.159793 5.891686 4.246125 3.792129 3.866017 3.201635 3.406767 7.096422 6.938876 2.272085 7.270847 3.236985 3.723380 4.438551 5.294548 6.880656 5.989051 7.256150 0.965228 0.000000 4.270970 5.576032 4.389841 3.437776 4.292747 5.146118 3.570475 2.416880 2.892842 3.027862 3.249059 6.486751 6.372083 2.134977 6.840470 1.804056 2.203624 3.693916 4.390888 6.392005 5.568612 6.601439 0.980785 1.546279 0.000000 4.292776 5.491352 3.510354 4.833543 3.968595 3.966594 3.305669 5.181826 3.123188 2.740568 1.762169 4.334851 3.637621 3.178416 4.648643 4.286955 4.382786 2.719649 3.149949 2.764500 1.781954 3.182124 4.384314 4.436693 4.234277 0.000000 4.167774 5.399689 3.227762 4.538356 4.172962 4.333877 3.572586 4.433226 2.218956 3.128002 2.229327 4.876956 4.202226 3.329365 5.327905 3.605824 3.808578 1.731491 2.222911 3.278577 2.338618 3.431201 4.213267 4.263631 3.860149 0.989531 0.000000 5.251663 6.452984 4.462503 5.741513 4.856129 4.815730 4.124670 5.783838 3.676920 3.321184 2.355513 5.054970 4.312962 3.691039 5.252547 4.924219 5.151606 3.154888 3.678513 3.276869 2.345300 3.759091 4.774290 4.637608 4.714998 0.965493 1.561549 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:.6708,-1.6125,-.3733;1.6309,-2.5509,-.7579;.6042,-.5654,-1.3039;-.6015,-2.2232,-.2564;1.0403,-1.0949,.9808;1.9605,-.6485,.9962;.366,-.4071,1.3858;-3.513,-1.1123,-1.3202;-2.1803,.8511,-1.5628;-.4819,.6424,1.9746;-.4084,1.394,1.3424;3.3057,.1061,.9248;3.0702,.9218,.4138;-1.4346,.3883,1.975;3.5791,.4113,1.7993;-2.8357,-.6449,-.8146;-2.0946,-1.2695,-.7221;-1.8029,1.6907,-1.9045;-1.2526,1.4279,-2.6531;2.5246,2.2406,-.5516;1.5666,2.3674,-.368;2.5669,1.9605,-1.4746;-3.1364,-.0692,1.8773;-3.6826,.7176,1.9969;-3.1706,-.263,.9165;-.1493,2.5785,.0637;-.7515,2.294,-.6681;-.3914,3.4904,.2685; 0.5940303 0.4636788 0.3761868 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= 372 371 371 372 372 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= 1.57D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 -2.48249847e+00 2.95772174e+00 -3.10066467e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 -0.000133653 0.003965450 0.007409763 0.004267460 0.006608544 -0.007825129 -0.009089393 -0.002804609 -0.001324002 0.004674038 -0.008184844 0.002596068 0.000609469 0.001469290 0.000514350 0.002217517 -0.004409212 -0.000936553 0.000923625 0.000928403 -0.004052320 0.000598267 -0.002883097 -0.000596275 0.002805339 -0.001054019 0.000365784 -0.000145602 -0.000137605 0.003396984 -0.001076928 -0.000016367 -0.000432571 -0.000116692 0.002180892 -0.001277849 -0.000605050 -0.000315330 -0.000264356 -0.000000764 0.000366287 0.000267413 0.000232925 0.002022823 0.002148265 -0.001903539 -0.000015772 0.001937885 0.002205513 0.004553421 -0.002503773 -0.002260133 -0.000959604 0.000793138 -0.000423954 0.000621700 -0.002220330 -0.001331551 0.002178083 0.000479058 0.000381580 -0.002755885 0.001987064 -0.000464097 -0.000547133 -0.003261902 0.001282895 0.000262134 0.001427154 -0.000601283 -0.000979115 0.002274636 -0.000410433 -0.001234739 -0.002558191 0.000721033 0.001655290 -0.000140874 -0.000178543 -0.000233157 -0.000049194 -0.002178044 -0.000281828 0.001845758 0.009089393 0.002640771 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.557764599948 -936.557778204814 -0.000013604867 -936.557778245647 -0.000000040833 -936.557778347134 -0.000000101488 -936.557778350358 -0.000000003223 -936.557778350445 -0.000000000087 -936.557778350492 -0.000000000048 -936.557778350 7 9.335112780348e+02 -4.094705833684e+03 1.287861225621e+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) PT19242.700S Fri May 5 10:31:15 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 0.923059 -0.406898 -0.392203 -0.434447 -0.942382 0.557848 0.600232 0.349159 0.392260 -0.866280 0.421040 -0.746649 0.438594 0.485189 0.319263 -0.656632 0.321969 -0.679778 0.298242 -0.673241 0.395720 0.297681 -0.723312 0.316831 0.398614 -0.770796 0.441097 0.335820 -0.00000 -24.65534 -24.64718 -24.64509 -19.16113 -19.14152 -19.13388 -19.13240 -19.12728 -19.12657 -19.12624 -19.12479 -6.86845 -1.20723 -1.16514 -1.15953 -1.06198 -1.03381 -1.02693 -1.02396 -1.01763 -1.00966 -1.00539 -1.00209 -0.59253 -0.57732 -0.55205 -0.54183 -0.54101 -0.53813 -0.53537 -0.53359 -0.53257 -0.52973 -0.50788 -0.49986 -0.44260 -0.43520 -0.43026 -0.42435 -0.42157 -0.41334 -0.40352 -0.40175 -0.39833 -0.39346 -0.38887 -0.37887 -0.37548 -0.36689 -0.33653 -0.33606 -0.33027 -0.32960 -0.32697 -0.32467 -0.32446 -0.00506 0.01867 0.02485 0.03054 0.05852 0.06359 0.07251 0.07839 0.08668 0.09934 0.11583 0.12571 0.13050 0.13528 0.13774 0.14202 0.15039 0.15596 0.16265 0.16675 0.16847 0.17756 0.18272 0.18829 0.18951 0.19541 0.20155 0.21115 0.21399 0.22432 0.22931 0.23138 0.23670 0.24255 0.25264 0.25307 0.25977 0.26619 0.26896 0.27870 0.28147 0.28748 0.28809 0.29357 0.29523 0.29765 0.30134 0.30688 0.31638 0.32228 0.32827 0.33339 0.33691 0.35512 0.36415 0.37892 0.38384 0.39557 0.40326 0.41028 0.42491 0.44285 0.45977 0.47118 0.47149 0.48666 0.50177 0.50478 0.51951 0.52477 0.53265 0.55754 0.56819 0.57439 0.58113 0.58447 0.59694 0.59875 0.60551 0.61521 0.63795 0.64848 0.65639 0.66543 0.67349 0.70455 0.72082 0.76307 0.94102 0.94714 0.96107 0.97046 0.97818 0.98477 0.98905 1.00308 1.01003 1.01789 1.03321 1.03608 1.04145 1.05014 1.06629 1.07501 1.09085 1.09185 1.10423 1.10986 1.11431 1.12244 1.12982 1.15964 1.16799 1.17961 1.22521 1.23640 1.25997 1.26405 1.27650 1.29392 1.29952 1.31287 1.32176 1.32576 1.33207 1.33380 1.34075 1.35055 1.35613 1.36309 1.38002 1.38346 1.39609 1.40255 1.41395 1.42490 1.43189 1.43886 1.46386 1.46565 1.48351 1.49107 1.50306 1.51538 1.53098 1.54544 1.57289 1.59182 1.59755 1.61678 1.62727 1.63208 1.64961 1.65408 1.67826 1.70223 1.70615 1.72240 1.73371 1.76511 1.77270 1.80097 1.81426 1.83827 1.86443 1.97574 2.00800 2.01365 2.02116 2.02765 2.03572 2.04404 2.04839 2.06863 2.10186 2.21602 2.26531 2.27552 2.28560 2.29790 2.31714 2.34494 2.36881 2.37456 2.40304 2.42196 2.43334 2.44603 2.58113 2.59531 2.62207 2.62420 2.63122 2.64119 2.70397 2.70868 2.71810 2.74798 2.75304 2.80108 2.82256 2.83994 2.86650 2.90777 3.07616 3.08960 3.09377 3.09762 3.10469 3.11092 3.11393 3.12732 3.13367 3.15983 3.16557 3.17030 3.18011 3.20155 3.23823 3.28768 3.29470 3.30313 3.30755 3.31775 3.32679 3.33280 3.35068 3.44651 3.63066 3.67364 3.69532 3.70728 3.72443 3.72909 3.74161 3.77599 3.79843 3.79972 3.80474 3.82283 3.82838 3.83574 3.88108 3.88882 3.90355 3.90608 3.91353 3.92746 3.93251 3.94020 3.94968 3.95993 3.97306 4.08512 4.24023 4.25686 4.39227 4.64641 4.65272 4.99439 5.00249 5.00853 5.02529 5.03415 5.05197 5.06369 5.10047 5.35484 5.37920 5.40087 5.40154 5.40556 5.46405 5.48052 5.56710 5.64163 5.65091 5.65278 5.66738 5.66900 5.69189 5.73816 5.78312 6.30979 6.32756 6.35231 6.39720 6.42198 6.45340 6.48244 6.59527 6.64086 14.55154 49.87208 49.87981 49.90680 49.91245 49.92587 49.93405 49.94773 49.97045 66.82823 66.83571 66.84812 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 0.904318 -0.402538 -0.386498 -0.422309 -0.894168 0.553716 0.592045 0.345071 0.395452 -0.837021 0.407230 -0.750362 0.434361 0.454079 0.327377 -0.661724 0.323430 -0.691258 0.298063 -0.687707 0.400735 0.299267 -0.735128 0.321211 0.400307 -0.759166 0.435413 0.335804 -0.00000 -2.17260416e+00 2.93205776e+00 -4.64535383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5222 7.4525 -1.1807 9.3504 -65.1246 -81.2823 -71.7469 5.8358 10.3774 3.5992 7.5933 -8.5643 0.9710 5.8358 10.3774 3.5992 -80.6731 59.1034 -39.6384 -38.4297 4.2010 7.7577 20.4676 13.0327 10.7063 -34.4846 -1614.9172 -1176.2710 -698.1924 29.1840 100.8398 -21.0275 33.2590 60.8988 -3.8727 -568.8474 -332.1150 -320.4276 110.9047 -5.5619 27.2941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5577784 2.085E-9 5.879E-6 -6.5790305,10.3298183,-3.7507879,-3.0639266,0.3294969,5.5186493 C01 [X(B1F3H16O8)] -2.5088126 -2.1919707 1.5601565 0.000009305 0.000006835 0.000004654 -0.000001799 0.000007524 0.000006742 -0.000004729 0.000004539 -0.000001460 -0.000008192 0.000007030 -0.000008302 -0.000002912 0.000002288 0.000012690 0.000000725 -0.000007070 0.000002572 -0.000007318 0.000002522 0.000002308 0.000001225 0.000004671 -0.000007583 -0.000000105 -0.000004882 -0.000007174 0.000006734 -0.000006893 0.000008858 -0.000002384 -0.000001186 -0.000008331 -0.000006696 0.000004061 0.000016379 -0.000004745 -0.000001696 0.000008049 -0.000001479 -0.000005207 -0.000000004 -0.000006315 0.000001701 0.000007219 0.000005706 0.000007127 -0.000016252 0.000009115 0.000000628 -0.000001611 0.000004988 0.000006557 -0.000000146 0.000004859 0.000003495 -0.000005923 0.000001295 0.000002878 0.000004976 0.000002135 -0.000003549 0.000004410 -0.000003217 0.000000851 0.000009287 0.000002119 -0.000003858 -0.000009001 0.000001271 -0.000005140 -0.000008772 0.000000329 -0.000004682 -0.000003253 -0.000002863 -0.000007789 -0.000005976 0.000002194 -0.000007363 -0.000000906 0.000000754 -0.000003396 -0.000003449 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:1.2705,.4819,-1.1542;1.8296,1.2264,-2.195;-.0268,.0659,-1.4872;2.0714,-.6503,-.8677;1.254,1.3357,.074;.7083,2.1923,-.0469;.8863,.8638,.9307;1.112,-3.7498,-.3063;-.9796,-2.6118,-.1646;.2857,.3001,2.1508;-.651,.1274,1.9003;-.218,3.409,-.2611;-1.1186,2.996,-.2765;.6672,-.581,2.3752;-.2075,3.9927,.5082;.7712,-2.9323,.079;1.2595,-2.2102,-.3548;-1.934,-2.3935,-.2385;-2.0647,-2.1672,-1.168;-2.6017,2.123,-.3622;-2.4973,1.3058,.175;-2.7029,1.8131,-1.2709;1.3144,-2.1922,2.6915;.728,-2.6538,3.3037;1.132,-2.5873,1.8126;-2.2567,-.1192,1.2176;-2.1803,-.9532,.6905;-2.9726,-.2674,1.8483; Gaussian 16 GINC-CIBELES2-094 LAMSABHI Optimization 8h2O-BF3/ CONF137 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:1.2705,.4819,-1.1542;1.8296,1.2264,-2.195;-.0268,.0659,-1.4872;2.0714,-.6503,-.8677;1.254,1.3357,.074;.7083,2.1923,-.0469;.8863,.8638,.9307;1.112,-3.7498,-.3063;-.9796,-2.6118,-.1646;.2857,.3001,2.1508;-.651,.1274,1.9003;-.218,3.409,-.2611;-1.1186,2.996,-.2765;.6672,-.581,2.3752;-.2075,3.9927,.5082;.7712,-2.9323,.079;1.2595,-2.2102,-.3548;-1.934,-2.3935,-.2385;-2.0647,-2.1672,-1.168;-2.6017,2.123,-.3622;-2.4973,1.3058,.175;-2.7029,1.8131,-1.2709;1.3144,-2.1922,2.6915;.728,-2.6538,3.3037;1.132,-2.5873,1.8126;-2.2567,-.1192,1.2176;-2.1803,-.9532,.6905;-2.9726,-.2674,1.8483; Optimization 8h2O-BF3/ CONF137 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/CONF137/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 R30 1 1 1 1 4 5 5 6 7 8 9 9 10 10 11 12 12 13 14 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 17 6 7 12 10 16 16 18 11 14 26 13 15 20 23 17 25 19 27 21 22 26 24 25 27 28 1.3965 1.4024 1.4162 1.496 1.8318 1.0228 1.0449 1.544 1.4721 0.9659 1.7964 0.9819 0.9849 0.986 1.7622 0.9909 0.9657 1.7231 1.7649 0.9736 1.8041 0.9656 1.7315 0.9836 0.9655 1.782 0.9652 0.9808 0.9895 0.9655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 17 6 7 7 11 14 14 13 15 15 9 17 25 17 25 25 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 110.5852 110.5228 108.1808 109.514 110.7349 107.2423 119.1317 112.7549 114.7861 106.708 104.1455 111.9007 105.6094 102.6554 111.0567 105.9074 116.1531 105.8469 118.3303 107.2251 106.9226 100.7186 104.8415 106.4278 107.5953 107.6043 107.4412 104.9824 109.117 97.9912 105.2299 103.7543 104.7089 116.3634 111.8864 113.8787 106.0127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 16 10 12 10 4 20 16 18 5 5 16 10 12 10 4 20 16 18 6 7 9 11 13 14 17 21 25 27 6 7 9 11 13 14 17 21 25 27 12 10 18 26 20 23 16 26 23 26 12 10 18 26 20 23 16 26 23 26 21 8 1 1 1 4 10 1 5 1 21 8 1 1 1 4 10 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.4189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.1479 178.7213 171.9293 173.8414 177.891 168.1564 179.5589 167.3462 176.598 181.8153 183.0351 184.3958 181.6071 180.3673 182.4094 181.0331 176.7147 178.5407 181.6585 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 9 9 17 17 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 1 1 1 4 4 4 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 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 4 4 4 5 5 5 5 5 5 16 16 16 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 6 7 6 7 6 7 8 9 25 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 19 27 19 27 19 27 14 24 14 24 14 24 11 21 28 11 21 28 11 27 28 11 27 28 -144.9221 -22.8511 97.3665 59.7244 -177.7907 -61.61 60.8749 178.9528 -58.5624 138.8652 11.1038 -97.7602 -62.6063 51.4191 61.9515 175.9768 70.3626 -177.3577 -54.7576 57.5221 -162.0303 -53.2129 -50.4698 58.3476 -37.5277 78.7464 -163.6477 -153.9496 -37.6756 79.9303 27.7417 -83.7054 -88.3922 160.1607 -71.4117 175.0885 47.4377 -66.0621 154.1359 40.6361 168.532 -80.9247 -55.485 55.0583 54.7094 165.2527 -3.9413 106.6039 -127.3337 -115.3193 -4.774 121.2883 3.8103 -108.4323 130.5972 118.1868 5.9442 -115.0263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00066 0.00072 0.00114 0.00152 0.00205 0.00208 0.00257 0.00281 0.00348 0.00416 0.00484 0.00544 0.00592 0.00628 0.00664 0.00679 0.00779 0.00810 0.00849 0.00900 0.00968 0.01088 0.01113 0.01161 0.01261 0.01311 0.01360 0.01455 0.01501 0.01520 0.01562 0.01642 0.01677 0.01809 0.01871 0.01944 0.02027 0.02130 0.02397 0.02494 0.02852 0.03256 0.03585 0.04264 0.04559 0.04617 0.05485 0.05716 0.06267 0.06378 0.06512 0.06739 0.07869 0.08539 0.11552 0.13035 0.15310 0.23769 0.26624 0.27315 0.28967 0.34828 0.38975 0.40955 0.42365 0.43361 0.44126 0.45397 0.45769 0.46289 0.48348 0.52448 0.52499 0.52560 0.52574 0.52582 0.52642 Angle between quadratic step and forces= 72.73 degrees. 1 2 3 0.00128463 0.00000137 0.00000000 0.00000111 0.00000024 0.00000024 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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63902 2.65020 2.67614 2.82700 3.46159 1.93289 1.97450 2.91781 2.78185 1.82522 3.39478 1.85549 1.86119 1.86326 3.33002 1.87256 1.82494 3.25611 3.33519 1.83991 3.40917 1.82476 3.27204 1.85873 1.82446 3.36741 1.82402 1.85341 1.86994 1.82452 1.93008 1.92899 1.88811 1.91138 1.93269 1.87173 2.07924 1.96794 2.00340 1.86241 1.81768 1.95304 1.84323 1.79167 1.93831 1.84843 2.02725 1.84738 2.06525 1.87143 1.86615 1.75787 1.82983 1.85752 1.87789 1.87805 1.87520 1.83229 1.90445 1.71027 1.83661 1.81085 1.82751 2.03092 1.95279 1.98756 1.85027 3.06164 3.21399 3.11928 3.00073 3.03410 3.10478 2.93488 3.13389 2.92074 3.08222 3.17328 3.19456 3.21831 3.16964 3.14800 3.18364 3.15962 3.08425 3.11612 3.17054 -2.52937 -0.39883 1.69937 1.04239 -3.10303 -1.07530 1.06247 3.12331 -1.02211 2.42366 0.19380 -1.70624 -1.09269 0.89743 1.08126 3.07138 1.22806 -3.09548 -0.95570 1.00395 -2.82796 -0.92874 -0.88086 1.01836 -0.65498 1.37438 -2.85619 -2.68693 -0.65756 1.39505 0.48418 -1.46093 -1.54274 2.79533 -1.24637 3.05587 0.82794 -1.15300 2.69018 0.70923 2.94144 -1.41240 -0.96840 0.96095 0.95486 2.88420 -0.06879 1.86059 -2.22239 -2.01270 -0.08332 2.11688 0.06650 -1.89250 2.27935 2.06275 0.10375 -2.00759 -0.00000 0.00001 -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 -0.00001 -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 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00055 -0.00008 0.00009 0.00027 -0.00026 -0.00001 -0.00020 0.00000 0.00002 0.00002 -0.00021 0.00001 -0.00001 -0.00041 -0.00029 0.00000 -0.00027 0.00000 -0.00043 0.00002 -0.00001 -0.00042 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00005 -0.00004 0.00002 -0.00001 0.00009 0.00091 -0.00024 0.00018 -0.00006 -0.00024 0.00000 -0.00005 0.00002 0.00056 0.00004 0.00034 0.00008 -0.00007 0.00023 -0.00098 0.00054 -0.00007 0.00043 -0.00036 0.00046 0.00070 0.00009 -0.00040 0.00013 -0.00003 -0.00089 -0.00014 0.00005 0.00158 -0.00052 0.00006 -0.00016 0.00019 -0.00043 0.00019 0.00020 0.00004 -0.00006 0.00084 0.00028 -0.00002 0.00027 -0.00008 -0.00030 -0.00045 -0.00010 0.00007 -0.00098 -0.00057 -0.00004 -0.00007 -0.00096 -0.00099 -0.00094 -0.00053 -0.00068 -0.00049 -0.00063 -0.00056 -0.00070 0.00139 0.00108 0.00190 0.00088 0.00072 0.00063 0.00047 0.00089 0.00118 0.00094 0.00123 0.00103 0.00094 0.00071 0.00062 -0.00137 0.00002 -0.00009 -0.00124 0.00015 0.00004 -0.00257 -0.00320 -0.00323 -0.00386 -0.00072 -0.00035 -0.00034 0.00004 -0.00006 0.00031 0.00004 -0.00032 -0.00072 -0.00107 -0.00048 -0.00084 0.00013 -0.00036 0.00008 0.00017 -0.00032 0.00013 0.00223 0.00207 0.00117 0.00362 0.00346 0.00256 0.00000 0.00002 -0.00003 0.00001 -0.00055 -0.00008 0.00009 0.00027 -0.00027 -0.00001 -0.00020 0.00000 0.00002 0.00002 -0.00021 0.00001 -0.00001 -0.00041 -0.00029 0.00000 -0.00027 0.00000 -0.00043 0.00001 -0.00001 -0.00042 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00005 -0.00004 0.00002 -0.00001 0.00009 0.00091 -0.00024 0.00018 -0.00006 -0.00024 0.00000 -0.00005 0.00002 0.00056 0.00004 0.00034 0.00008 -0.00007 0.00023 -0.00098 0.00054 -0.00007 0.00043 -0.00036 0.00046 0.00070 0.00009 -0.00040 0.00013 -0.00003 -0.00089 -0.00013 0.00005 0.00158 -0.00052 0.00006 -0.00016 0.00019 -0.00043 0.00019 0.00019 0.00004 -0.00006 0.00084 0.00028 -0.00002 0.00027 -0.00008 -0.00030 -0.00045 -0.00010 0.00007 -0.00098 -0.00057 -0.00004 -0.00007 -0.00096 -0.00099 -0.00094 -0.00053 -0.00068 -0.00049 -0.00063 -0.00056 -0.00070 0.00139 0.00107 0.00190 0.00088 0.00072 0.00063 0.00047 0.00089 0.00118 0.00094 0.00123 0.00103 0.00094 0.00071 0.00062 -0.00137 0.00002 -0.00009 -0.00124 0.00015 0.00004 -0.00257 -0.00320 -0.00323 -0.00386 -0.00072 -0.00035 -0.00034 0.00004 -0.00006 0.00031 0.00004 -0.00032 -0.00072 -0.00107 -0.00048 -0.00084 0.00013 -0.00036 0.00008 0.00017 -0.00032 0.00013 0.00223 0.00207 0.00118 0.00362 0.00346 0.00256 2.63902 2.65022 2.67611 2.82701 3.46104 1.93282 1.97459 2.91808 2.78158 1.82521 3.39458 1.85549 1.86121 1.86328 3.32981 1.87258 1.82493 3.25570 3.33490 1.83992 3.40890 1.82477 3.27161 1.85874 1.82445 3.36699 1.82402 1.85343 1.86997 1.82451 1.93007 1.92894 1.88807 1.91140 1.93267 1.87182 2.08015 1.96770 2.00357 1.86234 1.81744 1.95304 1.84318 1.79169 1.93886 1.84848 2.02759 1.84746 2.06518 1.87166 1.86517 1.75841 1.82976 1.85794 1.87753 1.87851 1.87591 1.83237 1.90406 1.71040 1.83658 1.80996 1.82738 2.03098 1.95437 1.98704 1.85033 3.06148 3.21417 3.11885 3.00093 3.03430 3.10482 2.93482 3.13473 2.92102 3.08219 3.17354 3.19448 3.21801 3.16919 3.14791 3.18371 3.15864 3.08368 3.11609 3.17047 -2.53033 -0.39982 1.69842 1.04185 -3.10371 -1.07579 1.06183 3.12276 -1.02281 2.42505 0.19487 -1.70433 -1.09181 0.89815 1.08189 3.07185 1.22895 -3.09430 -0.95476 1.00518 -2.82693 -0.92780 -0.88015 1.01898 -0.65635 1.37440 -2.85628 -2.68817 -0.65742 1.39509 0.48162 -1.46414 -1.54596 2.79147 -1.24709 3.05552 0.82761 -1.15296 2.69012 0.70955 2.94147 -1.41272 -0.96911 0.95988 0.95438 2.88337 -0.06866 1.86023 -2.22231 -2.01253 -0.08364 2.11701 0.06874 -1.89043 2.28053 2.06637 0.10720 -2.00502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.005776 0.001285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.721938e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 936.7913679774 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) -0.0284564954 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.396507 0.000000 1.402425 2.300923 0.000000 1.416153 2.311360 2.301981 0.000000 1.495981 2.343478 2.385441 2.345074 0.000000 2.113733 2.608580 2.671455 3.257677 1.022844 0.000000 2.154135 3.285012 2.704908 2.632699 1.044863 1.659053 0.000000 4.318726 5.370783 4.153403 3.292803 5.101708 5.961500 4.781871 0.000000 3.951309 5.171667 3.134789 3.694608 4.541863 5.093380 4.093992 2.385308 0.000000 3.453373 4.703987 3.658848 3.633611 2.514521 2.930684 1.472092 4.808501 3.929496 0.000000 3.625955 4.912495 3.445008 3.959516 2.902436 3.146953 1.961052 4.796801 3.445931 0.984897 0.000000 3.403098 3.563209 3.565976 4.699695 2.564640 1.544040 3.019548 7.281406 6.069487 3.966796 3.953170 0.000000 3.577599 3.937591 3.353168 4.880756 2.917001 2.009076 3.166004 7.105127 5.610651 3.889939 3.631257 0.990918 0.000000 3.735057 5.050249 3.977187 3.534575 3.051802 3.682349 2.054759 4.174899 3.645048 0.985995 1.569972 4.863426 4.797436 0.000000 4.156193 4.371475 4.408402 5.352025 3.063338 2.094793 3.341394 7.896231 6.683363 4.071374 4.132167 0.965718 1.561761 5.016855 0.000000 3.664215 4.856539 3.475405 2.791769 4.295212 5.126552 3.892141 0.965866 1.796443 3.869940 3.834206 6.426923 6.232379 3.288194 7.006921 0.000000 2.808322 3.939792 2.849142 1.831794 3.571783 4.447619 3.352805 1.547406 2.282780 3.678043 3.768254 5.810954 5.724246 3.233935 6.432187 0.973641 0.000000 4.401706 5.576451 3.353380 4.413376 4.916100 5.296085 4.464430 3.334999 0.981881 4.229805 3.546133 6.050918 5.450973 4.108850 6.657405 2.776555 3.200935 0.000000 4.259227 5.266591 3.039962 4.415706 4.982650 5.286967 4.722293 3.652229 1.543449 4.756747 4.083876 5.943580 5.324327 4.746984 6.648483 3.191063 3.422575 0.965622 0.000000 4.279518 4.878500 3.482462 5.457545 3.959359 3.325722 3.927285 6.948712 5.008869 4.239714 3.592577 2.710332 1.723059 5.048800 3.159913 6.093198 5.803993 4.567269 4.398114 0.000000 4.079413 4.934126 3.225449 5.078027 3.752759 3.333350 3.495024 6.230329 4.214954 3.558080 2.788150 3.131906 2.227454 4.291170 3.545889 5.352851 5.172676 3.764647 3.748609 0.983597 0.000000 4.192104 4.662866 3.203334 5.387528 4.206455 3.644010 4.316400 6.813975 4.875841 4.788468 4.136280 3.121152 2.213206 5.512139 3.760694 6.034120 5.720835 4.399172 4.032428 0.965465 1.546152 0.000000 4.684263 5.985858 4.935482 3.952019 4.393273 5.204835 3.552834 3.384375 3.687203 2.749914 3.141491 6.514480 6.453361 1.764906 6.733136 2.769163 3.046860 4.379203 5.129833 6.578878 5.752981 6.919699 0.000000 5.477193 6.819472 5.560435 4.818604 5.159793 5.891686 4.246125 3.792129 3.866017 3.201635 3.406767 7.096422 6.938876 2.272085 7.270847 3.236985 3.723380 4.438551 5.294548 6.880656 5.989051 7.256150 0.965228 0.000000 4.270970 5.576032 4.389841 3.437776 4.292747 5.146118 3.570475 2.416880 2.892842 3.027862 3.249059 6.486751 6.372083 2.134977 6.840470 1.804056 2.203624 3.693916 4.390888 6.392005 5.568612 6.601439 0.980785 1.546279 0.000000 4.292776 5.491352 3.510354 4.833543 3.968595 3.966594 3.305669 5.181826 3.123188 2.740568 1.762169 4.334851 3.637621 3.178416 4.648643 4.286955 4.382786 2.719649 3.149949 2.764500 1.781954 3.182124 4.384314 4.436693 4.234277 0.000000 4.167774 5.399689 3.227762 4.538356 4.172962 4.333877 3.572586 4.433226 2.218956 3.128002 2.229327 4.876956 4.202226 3.329365 5.327905 3.605824 3.808578 1.731491 2.222911 3.278577 2.338618 3.431201 4.213267 4.263631 3.860149 0.989531 0.000000 5.251663 6.452984 4.462503 5.741513 4.856129 4.815730 4.124670 5.783838 3.676920 3.321184 2.355513 5.054970 4.312962 3.691039 5.252547 4.924219 5.151606 3.154888 3.678513 3.276869 2.345300 3.759091 4.774290 4.637608 4.714998 0.965493 1.561549 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:.6708,-1.6125,-.3733;1.6309,-2.5509,-.7579;.6042,-.5654,-1.3039;-.6015,-2.2232,-.2564;1.0403,-1.0949,.9808;1.9605,-.6485,.9962;.366,-.4071,1.3858;-3.513,-1.1123,-1.3202;-2.1803,.8511,-1.5628;-.4819,.6424,1.9746;-.4084,1.394,1.3424;3.3057,.1061,.9248;3.0702,.9218,.4138;-1.4346,.3883,1.975;3.5791,.4113,1.7993;-2.8357,-.6449,-.8146;-2.0946,-1.2695,-.7221;-1.8029,1.6907,-1.9045;-1.2526,1.4279,-2.6531;2.5246,2.2406,-.5516;1.5666,2.3674,-.368;2.5669,1.9605,-1.4746;-3.1364,-.0692,1.8773;-3.6826,.7176,1.9969;-3.1706,-.263,.9165;-.1493,2.5785,.0637;-.7515,2.294,-.6681;-.3914,3.4904,.2685; 0.5940303 0.4636788 0.3761868 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= 1.57D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557778350491 -936.557778350 1 9.335112924464e+02 -4.094705835960e+03 1.287861213486e+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 1.01D+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= 2.05D+00 1.32D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.87D-02 2.08D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 8.96D-05 8.46D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.41D-07 3.03D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.72D-10 1.10D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.71D-13 3.07D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.05D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.918 0.381 102.921 -0.925 0.210 101.949 101.372 -0.339 97.282 -0.919 0.573 96.182 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7477.800S Fri May 5 10:46:51 2023 -24.65534 -24.64718 -24.64509 -19.16113 -19.14152 -19.13388 -19.13240 -19.12728 -19.12657 -19.12624 -19.12479 -6.86845 -1.20723 -1.16514 -1.15953 -1.06198 -1.03381 -1.02693 -1.02396 -1.01763 -1.00966 -1.00539 -1.00209 -0.59253 -0.57732 -0.55205 -0.54183 -0.54101 -0.53813 -0.53537 -0.53359 -0.53257 -0.52973 -0.50788 -0.49986 -0.44260 -0.43520 -0.43026 -0.42435 -0.42157 -0.41334 -0.40352 -0.40175 -0.39833 -0.39346 -0.38887 -0.37887 -0.37548 -0.36689 -0.33654 -0.33606 -0.33027 -0.32960 -0.32697 -0.32467 -0.32446 -0.00506 0.01867 0.02485 0.03054 0.05852 0.06359 0.07251 0.07839 0.08668 0.09934 0.11583 0.12571 0.13050 0.13528 0.13774 0.14202 0.15039 0.15596 0.16265 0.16675 0.16847 0.17756 0.18272 0.18829 0.18951 0.19541 0.20155 0.21115 0.21399 0.22432 0.22931 0.23138 0.23670 0.24255 0.25264 0.25307 0.25977 0.26619 0.26896 0.27870 0.28147 0.28748 0.28809 0.29357 0.29523 0.29765 0.30134 0.30688 0.31638 0.32228 0.32827 0.33339 0.33691 0.35512 0.36415 0.37892 0.38384 0.39557 0.40326 0.41028 0.42491 0.44285 0.45977 0.47118 0.47149 0.48666 0.50177 0.50478 0.51951 0.52477 0.53265 0.55754 0.56819 0.57439 0.58113 0.58447 0.59694 0.59875 0.60551 0.61521 0.63795 0.64848 0.65639 0.66543 0.67349 0.70455 0.72082 0.76307 0.94102 0.94714 0.96107 0.97046 0.97818 0.98477 0.98905 1.00308 1.01003 1.01789 1.03321 1.03608 1.04145 1.05014 1.06629 1.07501 1.09085 1.09185 1.10423 1.10986 1.11431 1.12244 1.12982 1.15964 1.16799 1.17961 1.22521 1.23640 1.25997 1.26405 1.27650 1.29392 1.29952 1.31287 1.32176 1.32576 1.33207 1.33380 1.34075 1.35055 1.35613 1.36309 1.38002 1.38346 1.39609 1.40255 1.41395 1.42490 1.43189 1.43886 1.46386 1.46565 1.48351 1.49107 1.50306 1.51538 1.53098 1.54544 1.57289 1.59182 1.59755 1.61678 1.62727 1.63208 1.64961 1.65408 1.67826 1.70223 1.70615 1.72240 1.73371 1.76511 1.77270 1.80097 1.81426 1.83827 1.86443 1.97574 2.00800 2.01365 2.02116 2.02765 2.03572 2.04404 2.04839 2.06863 2.10186 2.21602 2.26531 2.27552 2.28560 2.29790 2.31714 2.34494 2.36881 2.37456 2.40304 2.42196 2.43334 2.44603 2.58113 2.59531 2.62207 2.62420 2.63122 2.64119 2.70397 2.70868 2.71810 2.74798 2.75304 2.80108 2.82256 2.83994 2.86650 2.90777 3.07616 3.08960 3.09377 3.09762 3.10469 3.11092 3.11393 3.12732 3.13367 3.15983 3.16557 3.17030 3.18011 3.20155 3.23823 3.28768 3.29470 3.30313 3.30755 3.31775 3.32679 3.33280 3.35068 3.44651 3.63066 3.67364 3.69532 3.70728 3.72443 3.72909 3.74161 3.77599 3.79843 3.79972 3.80474 3.82283 3.82838 3.83574 3.88108 3.88882 3.90355 3.90608 3.91353 3.92746 3.93251 3.94020 3.94968 3.95993 3.97306 4.08512 4.24023 4.25686 4.39227 4.64641 4.65272 4.99439 5.00249 5.00853 5.02529 5.03415 5.05197 5.06369 5.10047 5.35484 5.37920 5.40087 5.40154 5.40556 5.46405 5.48052 5.56710 5.64163 5.65091 5.65278 5.66738 5.66900 5.69189 5.73816 5.78312 6.30979 6.32756 6.35231 6.39720 6.42198 6.45340 6.48244 6.59527 6.64086 14.55154 49.87208 49.87981 49.90680 49.91245 49.92587 49.93405 49.94773 49.97045 66.82823 66.83571 66.84812 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 0.904318 -0.402538 -0.386498 -0.422309 -0.894168 0.553716 0.592045 0.345071 0.395452 -0.837021 0.407231 -0.750362 0.434361 0.454079 0.327377 -0.661724 0.323431 -0.691258 0.298063 -0.687707 0.400735 0.299267 -0.735129 0.321211 0.400307 -0.759166 0.435413 0.335804 -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 0.904318 -0.402538 -0.386498 -0.422309 0.251593 0.024289 0.011375 0.006778 0.002257 0.012295 -0.013611 0.012051 -0.00000 -2.17260440e+00 2.93205754e+00 -4.64535611e-01 1.08917778e+02 3.80986836e-01 1.02920844e+02 -9.25180370e-01 2.10118379e-01 1.01948905e+02 -6.9732 -0.0003 -0.0001 0.0007 7.3522 10.7401 26.3100 34.4698 41.0865 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 25.9045 34.1962 41.0307 43.6038 59.6324 62.1548 65.5782 70.7904 71.8279 95.0848 105.8258 155.1974 175.5984 182.4153 203.6005 210.0572 221.9671 232.6246 247.0778 256.7622 260.5803 273.0748 275.3605 293.6811 298.7453 321.9943 331.1645 339.4457 363.1707 370.8750 388.2874 418.2446 430.7980 480.6770 495.4143 497.4319 504.8166 541.4155 571.1737 604.6332 685.0452 700.5636 719.1278 742.2474 763.4391 823.0710 852.3459 872.2992 936.7118 988.2403 1027.3977 1066.0286 1234.4028 1337.3230 1594.5157 1601.5851 1612.2664 1618.6361 1625.8972 1631.2824 1651.6935 1738.4724 2261.0876 2692.8545 3272.2359 3288.2805 3368.9752 3398.9768 3447.7728 3460.0126 3490.5511 3655.6604 3820.0200 3824.0867 3825.1511 3826.4547 3827.9781 3829.3728 5.5134 6.5416 5.1782 6.4580 6.3379 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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:1.2705,.4819,-1.1542;1.8296,1.2264,-2.195;-.0268,.0659,-1.4872;2.0714,-.6503,-.8677;1.254,1.3357,.074;.7083,2.1923,-.0469;.8863,.8638,.9307;1.112,-3.7498,-.3063;-.9796,-2.6118,-.1646;.2857,.3001,2.1508;-.651,.1274,1.9003;-.218,3.409,-.2611;-1.1186,2.996,-.2765;.6672,-.581,2.3752;-.2075,3.9927,.5082;.7712,-2.9323,.079;1.2595,-2.2102,-.3548;-1.934,-2.3935,-.2385;-2.0647,-2.1672,-1.168;-2.6017,2.123,-.3622;-2.4973,1.3058,.175;-2.7029,1.8131,-1.2709;1.3144,-2.1922,2.6915;.728,-2.6538,3.3037;1.132,-2.5873,1.8126;-2.2567,-.1192,1.2176;-2.1803,-.9532,.6905;-2.9726,-.2674,1.8483; 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/ CONF137 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 56 936.7913679774 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) -0.0284564954 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396507 0.000000 1.402425 2.300923 0.000000 1.416153 2.311360 2.301981 0.000000 1.495981 2.343478 2.385441 2.345074 0.000000 2.113733 2.608580 2.671455 3.257677 1.022844 0.000000 2.154135 3.285012 2.704908 2.632699 1.044863 1.659053 0.000000 4.318726 5.370783 4.153403 3.292803 5.101708 5.961500 4.781871 0.000000 3.951309 5.171667 3.134789 3.694608 4.541863 5.093380 4.093992 2.385308 0.000000 3.453373 4.703987 3.658848 3.633611 2.514521 2.930684 1.472092 4.808501 3.929496 0.000000 3.625955 4.912495 3.445008 3.959516 2.902436 3.146953 1.961052 4.796801 3.445931 0.984897 0.000000 3.403098 3.563209 3.565976 4.699695 2.564640 1.544040 3.019548 7.281406 6.069487 3.966796 3.953170 0.000000 3.577599 3.937591 3.353168 4.880756 2.917001 2.009076 3.166004 7.105127 5.610651 3.889939 3.631257 0.990918 0.000000 3.735057 5.050249 3.977187 3.534575 3.051802 3.682349 2.054759 4.174899 3.645048 0.985995 1.569972 4.863426 4.797436 0.000000 4.156193 4.371475 4.408402 5.352025 3.063338 2.094793 3.341394 7.896231 6.683363 4.071374 4.132167 0.965718 1.561761 5.016855 0.000000 3.664215 4.856539 3.475405 2.791769 4.295212 5.126552 3.892141 0.965866 1.796443 3.869940 3.834206 6.426923 6.232379 3.288194 7.006921 0.000000 2.808322 3.939792 2.849142 1.831794 3.571783 4.447619 3.352805 1.547406 2.282780 3.678043 3.768254 5.810954 5.724246 3.233935 6.432187 0.973641 0.000000 4.401706 5.576451 3.353380 4.413376 4.916100 5.296085 4.464430 3.334999 0.981881 4.229805 3.546133 6.050918 5.450973 4.108850 6.657405 2.776555 3.200935 0.000000 4.259227 5.266591 3.039962 4.415706 4.982650 5.286967 4.722293 3.652229 1.543449 4.756747 4.083876 5.943580 5.324327 4.746984 6.648483 3.191063 3.422575 0.965622 0.000000 4.279518 4.878500 3.482462 5.457545 3.959359 3.325722 3.927285 6.948712 5.008869 4.239714 3.592577 2.710332 1.723059 5.048800 3.159913 6.093198 5.803993 4.567269 4.398114 0.000000 4.079413 4.934126 3.225449 5.078027 3.752759 3.333350 3.495024 6.230329 4.214954 3.558080 2.788150 3.131906 2.227454 4.291170 3.545889 5.352851 5.172676 3.764647 3.748609 0.983597 0.000000 4.192104 4.662866 3.203334 5.387528 4.206455 3.644010 4.316400 6.813975 4.875841 4.788468 4.136280 3.121152 2.213206 5.512139 3.760694 6.034120 5.720835 4.399172 4.032428 0.965465 1.546152 0.000000 4.684263 5.985858 4.935482 3.952019 4.393273 5.204835 3.552834 3.384375 3.687203 2.749914 3.141491 6.514480 6.453361 1.764906 6.733136 2.769163 3.046860 4.379203 5.129833 6.578878 5.752981 6.919699 0.000000 5.477193 6.819472 5.560435 4.818604 5.159793 5.891686 4.246125 3.792129 3.866017 3.201635 3.406767 7.096422 6.938876 2.272085 7.270847 3.236985 3.723380 4.438551 5.294548 6.880656 5.989051 7.256150 0.965228 0.000000 4.270970 5.576032 4.389841 3.437776 4.292747 5.146118 3.570475 2.416880 2.892842 3.027862 3.249059 6.486751 6.372083 2.134977 6.840470 1.804056 2.203624 3.693916 4.390888 6.392005 5.568612 6.601439 0.980785 1.546279 0.000000 4.292776 5.491352 3.510354 4.833543 3.968595 3.966594 3.305669 5.181826 3.123188 2.740568 1.762169 4.334851 3.637621 3.178416 4.648643 4.286955 4.382786 2.719649 3.149949 2.764500 1.781954 3.182124 4.384314 4.436693 4.234277 0.000000 4.167774 5.399689 3.227762 4.538356 4.172962 4.333877 3.572586 4.433226 2.218956 3.128002 2.229327 4.876956 4.202226 3.329365 5.327905 3.605824 3.808578 1.731491 2.222911 3.278577 2.338618 3.431201 4.213267 4.263631 3.860149 0.989531 0.000000 5.251663 6.452984 4.462503 5.741513 4.856129 4.815730 4.124670 5.783838 3.676920 3.321184 2.355513 5.054970 4.312962 3.691039 5.252547 4.924219 5.151606 3.154888 3.678513 3.276869 2.345300 3.759091 4.774290 4.637608 4.714998 0.965493 1.561549 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:.6708,-1.6125,-.3733;1.6309,-2.5509,-.7579;.6042,-.5654,-1.3039;-.6015,-2.2232,-.2564;1.0403,-1.0949,.9808;1.9605,-.6485,.9962;.366,-.4071,1.3858;-3.513,-1.1123,-1.3202;-2.1803,.8511,-1.5628;-.4819,.6424,1.9746;-.4084,1.394,1.3424;3.3057,.1061,.9248;3.0702,.9218,.4138;-1.4346,.3883,1.975;3.5791,.4113,1.7993;-2.8357,-.6449,-.8146;-2.0946,-1.2695,-.7221;-1.8029,1.6907,-1.9045;-1.2526,1.4279,-2.6531;2.5246,2.2406,-.5516;1.5666,2.3674,-.368;2.5669,1.9605,-1.4746;-3.1364,-.0692,1.8773;-3.6826,.7176,1.9969;-3.1706,-.263,.9165;-.1493,2.5785,.0637;-.7515,2.294,-.6681;-.3914,3.4904,.2685; 0.5940303 0.4636788 0.3761868 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= 1.57D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557778350514 -936.557778351 1 9.335112715123e+02 -4.094705828319e+03 1.287861226780e+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. PT107.500S Fri May 5 10:47:05 2023 -24.65534 -24.64718 -24.64509 -19.16113 -19.14152 -19.13388 -19.13240 -19.12728 -19.12657 -19.12624 -19.12479 -6.86845 -1.20723 -1.16514 -1.15953 -1.06198 -1.03381 -1.02693 -1.02396 -1.01763 -1.00966 -1.00539 -1.00209 -0.59253 -0.57732 -0.55205 -0.54183 -0.54101 -0.53813 -0.53537 -0.53359 -0.53257 -0.52973 -0.50788 -0.49986 -0.44260 -0.43520 -0.43026 -0.42435 -0.42157 -0.41334 -0.40352 -0.40175 -0.39833 -0.39346 -0.38887 -0.37887 -0.37548 -0.36689 -0.33653 -0.33606 -0.33027 -0.32960 -0.32697 -0.32467 -0.32446 -0.00506 0.01867 0.02485 0.03054 0.05852 0.06359 0.07251 0.07839 0.08668 0.09934 0.11583 0.12571 0.13050 0.13528 0.13774 0.14202 0.15039 0.15596 0.16265 0.16675 0.16847 0.17756 0.18272 0.18829 0.18951 0.19541 0.20155 0.21115 0.21399 0.22432 0.22931 0.23138 0.23670 0.24255 0.25264 0.25307 0.25977 0.26619 0.26896 0.27870 0.28147 0.28748 0.28809 0.29357 0.29523 0.29765 0.30134 0.30688 0.31638 0.32228 0.32827 0.33339 0.33691 0.35512 0.36415 0.37892 0.38384 0.39557 0.40326 0.41028 0.42491 0.44285 0.45977 0.47118 0.47149 0.48666 0.50177 0.50478 0.51951 0.52477 0.53265 0.55754 0.56819 0.57439 0.58113 0.58447 0.59694 0.59875 0.60551 0.61521 0.63795 0.64848 0.65639 0.66543 0.67349 0.70455 0.72082 0.76307 0.94102 0.94714 0.96107 0.97046 0.97818 0.98477 0.98905 1.00308 1.01003 1.01789 1.03321 1.03608 1.04145 1.05014 1.06629 1.07501 1.09085 1.09185 1.10423 1.10986 1.11431 1.12244 1.12982 1.15964 1.16799 1.17961 1.22521 1.23640 1.25997 1.26405 1.27650 1.29392 1.29952 1.31287 1.32176 1.32576 1.33207 1.33380 1.34075 1.35055 1.35613 1.36309 1.38002 1.38346 1.39609 1.40255 1.41395 1.42490 1.43189 1.43886 1.46386 1.46565 1.48351 1.49107 1.50306 1.51538 1.53098 1.54544 1.57289 1.59182 1.59755 1.61678 1.62727 1.63208 1.64961 1.65408 1.67826 1.70223 1.70615 1.72240 1.73371 1.76511 1.77270 1.80097 1.81426 1.83827 1.86443 1.97574 2.00800 2.01365 2.02116 2.02765 2.03572 2.04404 2.04839 2.06863 2.10186 2.21602 2.26531 2.27552 2.28560 2.29790 2.31714 2.34494 2.36881 2.37456 2.40304 2.42196 2.43334 2.44603 2.58113 2.59531 2.62207 2.62420 2.63122 2.64119 2.70397 2.70868 2.71810 2.74798 2.75304 2.80108 2.82256 2.83994 2.86650 2.90777 3.07616 3.08960 3.09377 3.09762 3.10469 3.11092 3.11393 3.12732 3.13367 3.15983 3.16557 3.17030 3.18011 3.20155 3.23823 3.28768 3.29470 3.30313 3.30755 3.31775 3.32679 3.33280 3.35068 3.44651 3.63066 3.67364 3.69532 3.70728 3.72443 3.72909 3.74161 3.77599 3.79843 3.79972 3.80474 3.82283 3.82838 3.83574 3.88108 3.88882 3.90355 3.90608 3.91353 3.92746 3.93251 3.94020 3.94968 3.95993 3.97306 4.08512 4.24023 4.25686 4.39227 4.64641 4.65272 4.99439 5.00249 5.00853 5.02529 5.03415 5.05197 5.06369 5.10047 5.35484 5.37920 5.40087 5.40154 5.40556 5.46405 5.48052 5.56710 5.64163 5.65091 5.65278 5.66738 5.66900 5.69189 5.73816 5.78312 6.30979 6.32756 6.35231 6.39720 6.42198 6.45340 6.48244 6.59527 6.64086 14.55154 49.87208 49.87981 49.90680 49.91245 49.92587 49.93405 49.94773 49.97045 66.82823 66.83571 66.84813 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 0.904318 -0.402538 -0.386498 -0.422309 -0.894168 0.553716 0.592045 0.345071 0.395452 -0.837020 0.407230 -0.750362 0.434361 0.454079 0.327377 -0.661724 0.323430 -0.691258 0.298063 -0.687706 0.400735 0.299266 -0.735128 0.321211 0.400307 -0.759166 0.435413 0.335804 -0.00000 -5.5222 7.4525 -1.1807 9.3504 -65.1246 -81.2823 -71.7469 5.8358 10.3774 3.5992 7.5933 -8.5643 0.9710 5.8358 10.3774 3.5992 -80.6731 59.1034 -39.6384 -38.4297 4.2010 7.7577 20.4676 13.0327 10.7063 -34.4846 -1614.9173 -1176.2711 -698.1924 29.1840 100.8398 -21.0275 33.2590 60.8988 -3.8727 -568.8475 -332.1151 -320.4276 110.9047 -5.5619 27.2941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-094 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5577784 RMSD=2.397e-09 Dipole=-2.5088127,-2.1919705,1.5601565 Quadrupole=-6.5790311,10.3298188,-3.7507878,-3.0639269,0.3294973,5.5186493 PG=C01 [X(B1F3H16O8)] 0 1.2704621411 0.4818696598 -1.1542415462 0 1.8296301499 1.2264053644 -2.1950249278 0 -0.0268008934 0.0658632403 -1.4871744079 0 2.0713970211 -0.6503362527 -0.8677063385 0 1.2540060204 1.3357102572 0.0740278878 0 0.7083330202 2.1923439731 -0.0469219279 0 0.8863439491 0.8637860056 0.9306783512 0 1.1119533999 -3.7498206302 -0.3062623668 0 -0.979573586 -2.611784819 -0.1645535843 0 0.2857384828 0.3001255892 2.1507658085 0 -0.6509721547 0.1273768666 1.9002591749 0 -0.2179795549 3.4089575296 -0.2610595346 0 -1.1186283702 2.9960264532 -0.2764749812 0 0.6671625021 -0.5809675153 2.3752140013 0 -0.2075465738 3.9926595974 0.5082224209 0 0.7711944377 -2.9322766589 0.0789686051 0 1.2595456542 -2.2102341839 -0.3547868806 0 -1.9340219021 -2.3934810069 -0.2384589316 0 -2.0647262164 -2.1671577682 -1.1680394228 0 -2.6016860561 2.1230284275 -0.3621957743 0 -2.4972736586 1.3057531645 0.1750400756 0 -2.7029367069 1.8131157177 -1.2709449169 0 1.3143743228 -2.1921653452 2.6915256745 0 0.7279944469 -2.653804383 3.3036636182 0 1.13202735 -2.5873259265 1.8125850195 0 -2.2567139492 -0.1192231887 1.2176016424 0 -2.1802874626 -0.9532101431 0.6905381669 0 -2.972586553 -0.2673950966 1.848274949 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:1.2705,.4819,-1.1542;1.8296,1.2264,-2.195;-.0268,.0659,-1.4872;2.0714,-.6503,-.8677;1.254,1.3357,.074;.7083,2.1923,-.0469;.8863,.8638,.9307;1.112,-3.7498,-.3063;-.9796,-2.6118,-.1646;.2857,.3001,2.1508;-.651,.1274,1.9003;-.218,3.409,-.2611;-1.1186,2.996,-.2765;.6672,-.581,2.3752;-.2075,3.9927,.5082;.7712,-2.9323,.079;1.2595,-2.2102,-.3548;-1.934,-2.3935,-.2385;-2.0647,-2.1672,-1.168;-2.6017,2.123,-.3622;-2.4973,1.3058,.175;-2.7029,1.8131,-1.2709;1.3144,-2.1922,2.6915;.728,-2.6538,3.3037;1.132,-2.5873,1.8126;-2.2567,-.1192,1.2176;-2.1803,-.9532,.6905;-2.9726,-.2674,1.8483; 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/ CONF137 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 56 936.7913679774 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) -0.0284564954 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396507 0.000000 1.402425 2.300923 0.000000 1.416153 2.311360 2.301981 0.000000 1.495981 2.343478 2.385441 2.345074 0.000000 2.113733 2.608580 2.671455 3.257677 1.022844 0.000000 2.154135 3.285012 2.704908 2.632699 1.044863 1.659053 0.000000 4.318726 5.370783 4.153403 3.292803 5.101708 5.961500 4.781871 0.000000 3.951309 5.171667 3.134789 3.694608 4.541863 5.093380 4.093992 2.385308 0.000000 3.453373 4.703987 3.658848 3.633611 2.514521 2.930684 1.472092 4.808501 3.929496 0.000000 3.625955 4.912495 3.445008 3.959516 2.902436 3.146953 1.961052 4.796801 3.445931 0.984897 0.000000 3.403098 3.563209 3.565976 4.699695 2.564640 1.544040 3.019548 7.281406 6.069487 3.966796 3.953170 0.000000 3.577599 3.937591 3.353168 4.880756 2.917001 2.009076 3.166004 7.105127 5.610651 3.889939 3.631257 0.990918 0.000000 3.735057 5.050249 3.977187 3.534575 3.051802 3.682349 2.054759 4.174899 3.645048 0.985995 1.569972 4.863426 4.797436 0.000000 4.156193 4.371475 4.408402 5.352025 3.063338 2.094793 3.341394 7.896231 6.683363 4.071374 4.132167 0.965718 1.561761 5.016855 0.000000 3.664215 4.856539 3.475405 2.791769 4.295212 5.126552 3.892141 0.965866 1.796443 3.869940 3.834206 6.426923 6.232379 3.288194 7.006921 0.000000 2.808322 3.939792 2.849142 1.831794 3.571783 4.447619 3.352805 1.547406 2.282780 3.678043 3.768254 5.810954 5.724246 3.233935 6.432187 0.973641 0.000000 4.401706 5.576451 3.353380 4.413376 4.916100 5.296085 4.464430 3.334999 0.981881 4.229805 3.546133 6.050918 5.450973 4.108850 6.657405 2.776555 3.200935 0.000000 4.259227 5.266591 3.039962 4.415706 4.982650 5.286967 4.722293 3.652229 1.543449 4.756747 4.083876 5.943580 5.324327 4.746984 6.648483 3.191063 3.422575 0.965622 0.000000 4.279518 4.878500 3.482462 5.457545 3.959359 3.325722 3.927285 6.948712 5.008869 4.239714 3.592577 2.710332 1.723059 5.048800 3.159913 6.093198 5.803993 4.567269 4.398114 0.000000 4.079413 4.934126 3.225449 5.078027 3.752759 3.333350 3.495024 6.230329 4.214954 3.558080 2.788150 3.131906 2.227454 4.291170 3.545889 5.352851 5.172676 3.764647 3.748609 0.983597 0.000000 4.192104 4.662866 3.203334 5.387528 4.206455 3.644010 4.316400 6.813975 4.875841 4.788468 4.136280 3.121152 2.213206 5.512139 3.760694 6.034120 5.720835 4.399172 4.032428 0.965465 1.546152 0.000000 4.684263 5.985858 4.935482 3.952019 4.393273 5.204835 3.552834 3.384375 3.687203 2.749914 3.141491 6.514480 6.453361 1.764906 6.733136 2.769163 3.046860 4.379203 5.129833 6.578878 5.752981 6.919699 0.000000 5.477193 6.819472 5.560435 4.818604 5.159793 5.891686 4.246125 3.792129 3.866017 3.201635 3.406767 7.096422 6.938876 2.272085 7.270847 3.236985 3.723380 4.438551 5.294548 6.880656 5.989051 7.256150 0.965228 0.000000 4.270970 5.576032 4.389841 3.437776 4.292747 5.146118 3.570475 2.416880 2.892842 3.027862 3.249059 6.486751 6.372083 2.134977 6.840470 1.804056 2.203624 3.693916 4.390888 6.392005 5.568612 6.601439 0.980785 1.546279 0.000000 4.292776 5.491352 3.510354 4.833543 3.968595 3.966594 3.305669 5.181826 3.123188 2.740568 1.762169 4.334851 3.637621 3.178416 4.648643 4.286955 4.382786 2.719649 3.149949 2.764500 1.781954 3.182124 4.384314 4.436693 4.234277 0.000000 4.167774 5.399689 3.227762 4.538356 4.172962 4.333877 3.572586 4.433226 2.218956 3.128002 2.229327 4.876956 4.202226 3.329365 5.327905 3.605824 3.808578 1.731491 2.222911 3.278577 2.338618 3.431201 4.213267 4.263631 3.860149 0.989531 0.000000 5.251663 6.452984 4.462503 5.741513 4.856129 4.815730 4.124670 5.783838 3.676920 3.321184 2.355513 5.054970 4.312962 3.691039 5.252547 4.924219 5.151606 3.154888 3.678513 3.276869 2.345300 3.759091 4.774290 4.637608 4.714998 0.965493 1.561549 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:.6708,-1.6125,-.3733;1.6309,-2.5509,-.7579;.6042,-.5654,-1.3039;-.6015,-2.2232,-.2564;1.0403,-1.0949,.9808;1.9605,-.6485,.9962;.366,-.4071,1.3858;-3.513,-1.1123,-1.3202;-2.1803,.8511,-1.5628;-.4819,.6424,1.9746;-.4084,1.394,1.3424;3.3057,.1061,.9248;3.0702,.9218,.4138;-1.4346,.3883,1.975;3.5791,.4113,1.7993;-2.8357,-.6449,-.8146;-2.0946,-1.2695,-.7221;-1.8029,1.6907,-1.9045;-1.2526,1.4279,-2.6531;2.5246,2.2406,-.5516;1.5666,2.3674,-.368;2.5669,1.9605,-1.4746;-3.1364,-.0692,1.8773;-3.6826,.7176,1.9969;-3.1706,-.263,.9165;-.1493,2.5785,.0637;-.7515,2.294,-.6681;-.3914,3.4904,.2685; 0.5940303 0.4636788 0.3761868 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= 1.57D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557778350514 -936.557778351 1 9.335112715123e+02 -4.094705828319e+03 1.287861226780e+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 7.8538 157.87 0.0240 0.000 55 57 -0.41888 56 57 0.50328 56 58 0.16228 -936.269157942 2 Singlet-A 7.8711 157.52 0.0250 0.000 54 57 0.45922 55 57 -0.34425 55 58 0.12649 56 57 -0.33721 3 Singlet-A 7.9182 156.58 0.0991 0.000 54 57 0.48553 55 57 0.36190 55 58 -0.10860 56 57 0.25762 4 Singlet-A 8.0202 154.59 0.0255 0.000 52 57 0.65221 52 59 0.11314 53 57 -0.12072 5 Singlet-A 8.0492 154.03 0.0340 0.000 52 57 0.12054 53 57 0.67507 53 60 0.10444 6 Singlet-A 8.1324 152.46 0.1024 0.000 50 57 0.64853 50 58 -0.22991 7 Singlet-A 8.2049 151.11 0.1021 0.000 51 57 0.64787 51 58 0.21049 8 Singlet-A 8.6565 143.23 0.0231 0.000 55 57 0.13857 55 58 -0.34488 56 57 -0.17857 56 58 0.53421 9 Singlet-A 8.6852 142.75 0.0093 0.000 55 57 0.19266 55 58 0.50804 55 60 -0.15384 55 62 -0.12520 56 57 0.14002 56 58 0.33207 56 60 -0.10869 10 Singlet-A 8.7773 141.25 0.0013 0.000 53 58 0.18585 54 58 0.65411 11 Singlet-A 8.7961 140.95 0.0071 0.000 49 57 -0.12488 51 57 0.14090 51 58 -0.14650 52 58 -0.29255 53 58 0.53317 54 58 -0.17356 12 Singlet-A 8.8277 140.45 0.0009 0.000 51 57 -0.11658 51 58 0.19598 52 58 0.49403 53 58 0.38804 13 Singlet-A 8.8862 139.52 0.0048 0.000 51 58 0.17062 52 58 -0.18676 55 59 -0.34338 56 58 -0.11256 56 59 0.46600 56 60 -0.12716 14 Singlet-A 8.9194 139.00 0.0265 0.000 51 58 0.17525 54 57 -0.15449 54 59 0.46914 54 60 -0.22722 54 63 -0.10571 55 59 -0.13795 56 59 -0.29270 15 Singlet-A 8.9332 138.79 0.0307 0.000 49 57 0.13726 50 58 0.10265 51 57 -0.14041 51 58 0.42350 52 58 -0.24093 52 59 -0.18474 54 59 -0.18051 54 60 0.13255 55 59 0.23707 16 Singlet-A 8.9435 138.63 0.0165 0.000 50 57 0.15714 50 58 0.40998 51 58 -0.10537 54 59 0.13750 55 58 0.12106 55 59 0.20901 55 60 0.23476 55 62 0.10544 56 59 0.18539 56 60 0.22518 17 Singlet-A 8.9586 138.40 0.0245 0.000 50 57 0.16805 50 58 0.45647 54 59 -0.13696 55 58 -0.13623 55 59 -0.22097 55 60 -0.24368 56 59 -0.15749 56 60 -0.18409 18 Singlet-A 8.9887 137.93 0.0119 0.000 49 57 0.31459 52 59 0.36175 52 61 0.10093 53 59 0.44295 55 60 -0.10151 19 Singlet-A 8.9921 137.88 0.0041 0.000 54 59 0.20578 54 60 -0.14457 55 58 -0.11650 55 59 0.41029 55 60 -0.32297 56 59 0.21853 56 60 -0.24452 20 Singlet-A 9.0082 137.64 0.0019 0.000 49 57 -0.15348 51 58 0.26134 52 58 -0.12929 52 59 0.35899 52 61 0.10333 53 59 -0.28155 55 60 -0.11488 56 60 0.30625 PT5573.300S Fri May 5 10:58:43 2023 -24.65534 -24.64718 -24.64509 -19.16113 -19.14152 -19.13388 -19.13240 -19.12728 -19.12657 -19.12624 -19.12479 -6.86845 -1.20723 -1.16514 -1.15953 -1.06198 -1.03381 -1.02693 -1.02396 -1.01763 -1.00966 -1.00539 -1.00209 -0.59253 -0.57732 -0.55205 -0.54183 -0.54101 -0.53813 -0.53537 -0.53359 -0.53257 -0.52973 -0.50788 -0.49986 -0.44260 -0.43520 -0.43026 -0.42435 -0.42157 -0.41334 -0.40352 -0.40175 -0.39833 -0.39346 -0.38887 -0.37887 -0.37548 -0.36689 -0.33653 -0.33606 -0.33027 -0.32960 -0.32697 -0.32467 -0.32446 -0.00506 0.01867 0.02485 0.03054 0.05852 0.06359 0.07251 0.07839 0.08668 0.09934 0.11583 0.12571 0.13050 0.13528 0.13774 0.14202 0.15039 0.15596 0.16265 0.16675 0.16847 0.17756 0.18272 0.18829 0.18951 0.19541 0.20155 0.21115 0.21399 0.22432 0.22931 0.23138 0.23670 0.24255 0.25264 0.25307 0.25977 0.26619 0.26896 0.27870 0.28147 0.28748 0.28809 0.29357 0.29523 0.29765 0.30134 0.30688 0.31638 0.32228 0.32827 0.33339 0.33691 0.35512 0.36415 0.37892 0.38384 0.39557 0.40326 0.41028 0.42491 0.44285 0.45977 0.47118 0.47149 0.48666 0.50177 0.50478 0.51951 0.52477 0.53265 0.55754 0.56819 0.57439 0.58113 0.58447 0.59694 0.59875 0.60551 0.61521 0.63795 0.64848 0.65639 0.66543 0.67349 0.70455 0.72082 0.76307 0.94102 0.94714 0.96107 0.97046 0.97818 0.98477 0.98905 1.00308 1.01003 1.01789 1.03321 1.03608 1.04145 1.05014 1.06629 1.07501 1.09085 1.09185 1.10423 1.10986 1.11431 1.12244 1.12982 1.15964 1.16799 1.17961 1.22521 1.23640 1.25997 1.26405 1.27650 1.29392 1.29952 1.31287 1.32176 1.32576 1.33207 1.33380 1.34075 1.35055 1.35613 1.36309 1.38002 1.38346 1.39609 1.40255 1.41395 1.42490 1.43189 1.43886 1.46386 1.46565 1.48351 1.49107 1.50306 1.51538 1.53098 1.54544 1.57289 1.59182 1.59755 1.61678 1.62727 1.63208 1.64961 1.65408 1.67826 1.70223 1.70615 1.72240 1.73371 1.76511 1.77270 1.80097 1.81426 1.83827 1.86443 1.97574 2.00800 2.01365 2.02116 2.02765 2.03572 2.04404 2.04839 2.06863 2.10186 2.21602 2.26531 2.27552 2.28560 2.29790 2.31714 2.34494 2.36881 2.37456 2.40304 2.42196 2.43334 2.44603 2.58113 2.59531 2.62207 2.62420 2.63122 2.64119 2.70397 2.70868 2.71810 2.74798 2.75304 2.80108 2.82256 2.83994 2.86650 2.90777 3.07616 3.08960 3.09377 3.09762 3.10469 3.11092 3.11393 3.12732 3.13367 3.15983 3.16557 3.17030 3.18011 3.20155 3.23823 3.28768 3.29470 3.30313 3.30755 3.31775 3.32679 3.33280 3.35068 3.44651 3.63066 3.67364 3.69532 3.70728 3.72443 3.72909 3.74161 3.77599 3.79843 3.79972 3.80474 3.82283 3.82838 3.83574 3.88108 3.88882 3.90355 3.90608 3.91353 3.92746 3.93251 3.94020 3.94968 3.95993 3.97306 4.08512 4.24023 4.25686 4.39227 4.64641 4.65272 4.99439 5.00249 5.00853 5.02529 5.03415 5.05197 5.06369 5.10047 5.35484 5.37920 5.40087 5.40154 5.40556 5.46405 5.48052 5.56710 5.64163 5.65091 5.65278 5.66738 5.66900 5.69189 5.73816 5.78312 6.30979 6.32756 6.35231 6.39720 6.42198 6.45340 6.48244 6.59527 6.64086 14.55154 49.87208 49.87981 49.90680 49.91245 49.92587 49.93405 49.94773 49.97045 66.82823 66.83571 66.84813 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 0.904318 -0.402538 -0.386498 -0.422309 -0.894168 0.553716 0.592045 0.345071 0.395452 -0.837020 0.407230 -0.750362 0.434361 0.454079 0.327377 -0.661724 0.323430 -0.691258 0.298063 -0.687706 0.400735 0.299266 -0.735128 0.321211 0.400307 -0.759166 0.435413 0.335804 -0.00000 -5.5222 7.4525 -1.1807 9.3504 -65.1246 -81.2823 -71.7469 5.8358 10.3774 3.5992 7.5933 -8.5643 0.9710 5.8358 10.3774 3.5992 -80.6731 59.1034 -39.6384 -38.4297 4.2010 7.7577 20.4676 13.0327 10.7063 -34.4846 -1614.9173 -1176.2711 -698.1924 29.1840 100.8398 -21.0275 33.2590 60.8988 -3.8727 -568.8475 -332.1151 -320.4276 110.9047 -5.5619 27.2941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-094 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5577784 RMSD=2.397e-09 PG=C01 [X(B1F3H16O8)] 0 1.2704621411 0.4818696598 -1.1542415462 0 1.8296301499 1.2264053644 -2.1950249278 0 -0.0268008934 0.0658632403 -1.4871744079 0 2.0713970211 -0.6503362527 -0.8677063385 0 1.2540060204 1.3357102572 0.0740278878 0 0.7083330202 2.1923439731 -0.0469219279 0 0.8863439491 0.8637860056 0.9306783512 0 1.1119533999 -3.7498206302 -0.3062623668 0 -0.979573586 -2.611784819 -0.1645535843 0 0.2857384828 0.3001255892 2.1507658085 0 -0.6509721547 0.1273768666 1.9002591749 0 -0.2179795549 3.4089575296 -0.2610595346 0 -1.1186283702 2.9960264532 -0.2764749812 0 0.6671625021 -0.5809675153 2.3752140013 0 -0.2075465738 3.9926595974 0.5082224209 0 0.7711944377 -2.9322766589 0.0789686051 0 1.2595456542 -2.2102341839 -0.3547868806 0 -1.9340219021 -2.3934810069 -0.2384589316 0 -2.0647262164 -2.1671577682 -1.1680394228 0 -2.6016860561 2.1230284275 -0.3621957743 0 -2.4972736586 1.3057531645 0.1750400756 0 -2.7029367069 1.8131157177 -1.2709449169 0 1.3143743228 -2.1921653452 2.6915256745 0 0.7279944469 -2.653804383 3.3036636182 0 1.13202735 -2.5873259265 1.8125850195 0 -2.2567139492 -0.1192231887 1.2176016424 0 -2.1802874626 -0.9532101431 0.6905381669 0 -2.972586553 -0.2673950966 1.848274949 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:1.2705,.4819,-1.1542;1.8296,1.2264,-2.195;-.0268,.0659,-1.4872;2.0714,-.6503,-.8677;1.254,1.3357,.074;.7083,2.1923,-.0469;.8863,.8638,.9307;1.112,-3.7498,-.3063;-.9796,-2.6118,-.1646;.2857,.3001,2.1508;-.651,.1274,1.9003;-.218,3.409,-.2611;-1.1186,2.996,-.2765;.6672,-.581,2.3752;-.2075,3.9927,.5082;.7712,-2.9323,.079;1.2595,-2.2102,-.3548;-1.934,-2.3935,-.2385;-2.0647,-2.1672,-1.168;-2.6017,2.123,-.3622;-2.4973,1.3058,.175;-2.7029,1.8131,-1.2709;1.3144,-2.1922,2.6915;.728,-2.6538,3.3037;1.132,-2.5873,1.8126;-2.2567,-.1192,1.2176;-2.1803,-.9532,.6905;-2.9726,-.2674,1.8483; 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/ CONF137 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 56 936.7913679774 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) -0.0284564954 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396507 0.000000 1.402425 2.300923 0.000000 1.416153 2.311360 2.301981 0.000000 1.495981 2.343478 2.385441 2.345074 0.000000 2.113733 2.608580 2.671455 3.257677 1.022844 0.000000 2.154135 3.285012 2.704908 2.632699 1.044863 1.659053 0.000000 4.318726 5.370783 4.153403 3.292803 5.101708 5.961500 4.781871 0.000000 3.951309 5.171667 3.134789 3.694608 4.541863 5.093380 4.093992 2.385308 0.000000 3.453373 4.703987 3.658848 3.633611 2.514521 2.930684 1.472092 4.808501 3.929496 0.000000 3.625955 4.912495 3.445008 3.959516 2.902436 3.146953 1.961052 4.796801 3.445931 0.984897 0.000000 3.403098 3.563209 3.565976 4.699695 2.564640 1.544040 3.019548 7.281406 6.069487 3.966796 3.953170 0.000000 3.577599 3.937591 3.353168 4.880756 2.917001 2.009076 3.166004 7.105127 5.610651 3.889939 3.631257 0.990918 0.000000 3.735057 5.050249 3.977187 3.534575 3.051802 3.682349 2.054759 4.174899 3.645048 0.985995 1.569972 4.863426 4.797436 0.000000 4.156193 4.371475 4.408402 5.352025 3.063338 2.094793 3.341394 7.896231 6.683363 4.071374 4.132167 0.965718 1.561761 5.016855 0.000000 3.664215 4.856539 3.475405 2.791769 4.295212 5.126552 3.892141 0.965866 1.796443 3.869940 3.834206 6.426923 6.232379 3.288194 7.006921 0.000000 2.808322 3.939792 2.849142 1.831794 3.571783 4.447619 3.352805 1.547406 2.282780 3.678043 3.768254 5.810954 5.724246 3.233935 6.432187 0.973641 0.000000 4.401706 5.576451 3.353380 4.413376 4.916100 5.296085 4.464430 3.334999 0.981881 4.229805 3.546133 6.050918 5.450973 4.108850 6.657405 2.776555 3.200935 0.000000 4.259227 5.266591 3.039962 4.415706 4.982650 5.286967 4.722293 3.652229 1.543449 4.756747 4.083876 5.943580 5.324327 4.746984 6.648483 3.191063 3.422575 0.965622 0.000000 4.279518 4.878500 3.482462 5.457545 3.959359 3.325722 3.927285 6.948712 5.008869 4.239714 3.592577 2.710332 1.723059 5.048800 3.159913 6.093198 5.803993 4.567269 4.398114 0.000000 4.079413 4.934126 3.225449 5.078027 3.752759 3.333350 3.495024 6.230329 4.214954 3.558080 2.788150 3.131906 2.227454 4.291170 3.545889 5.352851 5.172676 3.764647 3.748609 0.983597 0.000000 4.192104 4.662866 3.203334 5.387528 4.206455 3.644010 4.316400 6.813975 4.875841 4.788468 4.136280 3.121152 2.213206 5.512139 3.760694 6.034120 5.720835 4.399172 4.032428 0.965465 1.546152 0.000000 4.684263 5.985858 4.935482 3.952019 4.393273 5.204835 3.552834 3.384375 3.687203 2.749914 3.141491 6.514480 6.453361 1.764906 6.733136 2.769163 3.046860 4.379203 5.129833 6.578878 5.752981 6.919699 0.000000 5.477193 6.819472 5.560435 4.818604 5.159793 5.891686 4.246125 3.792129 3.866017 3.201635 3.406767 7.096422 6.938876 2.272085 7.270847 3.236985 3.723380 4.438551 5.294548 6.880656 5.989051 7.256150 0.965228 0.000000 4.270970 5.576032 4.389841 3.437776 4.292747 5.146118 3.570475 2.416880 2.892842 3.027862 3.249059 6.486751 6.372083 2.134977 6.840470 1.804056 2.203624 3.693916 4.390888 6.392005 5.568612 6.601439 0.980785 1.546279 0.000000 4.292776 5.491352 3.510354 4.833543 3.968595 3.966594 3.305669 5.181826 3.123188 2.740568 1.762169 4.334851 3.637621 3.178416 4.648643 4.286955 4.382786 2.719649 3.149949 2.764500 1.781954 3.182124 4.384314 4.436693 4.234277 0.000000 4.167774 5.399689 3.227762 4.538356 4.172962 4.333877 3.572586 4.433226 2.218956 3.128002 2.229327 4.876956 4.202226 3.329365 5.327905 3.605824 3.808578 1.731491 2.222911 3.278577 2.338618 3.431201 4.213267 4.263631 3.860149 0.989531 0.000000 5.251663 6.452984 4.462503 5.741513 4.856129 4.815730 4.124670 5.783838 3.676920 3.321184 2.355513 5.054970 4.312962 3.691039 5.252547 4.924219 5.151606 3.154888 3.678513 3.276869 2.345300 3.759091 4.774290 4.637608 4.714998 0.965493 1.561549 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:.6708,-1.6125,-.3733;1.6309,-2.5509,-.7579;.6042,-.5654,-1.3039;-.6015,-2.2232,-.2564;1.0403,-1.0949,.9808;1.9605,-.6485,.9962;.366,-.4071,1.3858;-3.513,-1.1123,-1.3202;-2.1803,.8511,-1.5628;-.4819,.6424,1.9746;-.4084,1.394,1.3424;3.3057,.1061,.9248;3.0702,.9218,.4138;-1.4346,.3883,1.975;3.5791,.4113,1.7993;-2.8357,-.6449,-.8146;-2.0946,-1.2695,-.7221;-1.8029,1.6907,-1.9045;-1.2526,1.4279,-2.6531;2.5246,2.2406,-.5516;1.5666,2.3674,-.368;2.5669,1.9605,-1.4746;-3.1364,-.0692,1.8773;-3.6826,.7176,1.9969;-3.1706,-.263,.9165;-.1493,2.5785,.0637;-.7515,2.294,-.6681;-.3914,3.4904,.2685; 0.5940303 0.4636788 0.3761868 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= 4.76D-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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564072837433 -936.601338641537 -0.037265804105 -936.601509291151 -0.000170649614 -936.601672299254 -0.000163008102 -936.601682345620 -0.000010046366 -936.601683200300 -0.000000854679 -936.601683236982 -0.000000036682 -936.601683247552 -0.000000010570 -936.601683247564 -0.000000000012 -936.601683247631 -0.000000000068 -936.601683248 10 9.333910196960e+02 -4.094964645422e+03 1.288196390801e+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. PT2545.400S Fri May 5 11:04:02 2023 -24.65327 -24.64519 -24.64293 -19.15899 -19.14108 -19.13351 -19.13207 -19.12708 -19.12640 -19.12606 -19.12446 -6.85781 -1.20318 -1.16188 -1.15615 -1.05967 -1.03281 -1.02595 -1.02289 -1.01651 -1.00857 -1.00427 -1.00100 -0.58902 -0.57508 -0.55068 -0.54075 -0.53979 -0.53687 -0.53401 -0.53247 -0.53052 -0.52788 -0.50478 -0.49696 -0.44186 -0.43504 -0.42973 -0.42290 -0.42060 -0.41287 -0.40317 -0.40138 -0.39779 -0.39281 -0.38878 -0.37876 -0.37463 -0.36628 -0.33662 -0.33604 -0.33038 -0.32954 -0.32720 -0.32492 -0.32462 -0.00546 0.01789 0.02428 0.02952 0.05672 0.06215 0.07097 0.07608 0.08433 0.09712 0.11449 0.12406 0.12943 0.13262 0.13542 0.13933 0.14800 0.15355 0.16067 0.16277 0.16566 0.17543 0.17910 0.18555 0.18671 0.19237 0.19794 0.20522 0.20939 0.21842 0.22417 0.22607 0.23353 0.23878 0.24561 0.24717 0.25079 0.25679 0.26412 0.27124 0.27407 0.27810 0.28382 0.28434 0.28655 0.29198 0.29606 0.29992 0.30410 0.31007 0.31513 0.32178 0.32480 0.33872 0.35495 0.36548 0.37219 0.38748 0.38870 0.40047 0.40451 0.41315 0.43220 0.44786 0.45314 0.45347 0.45883 0.46330 0.47967 0.48848 0.49705 0.50526 0.51264 0.52313 0.53528 0.54432 0.54844 0.55010 0.55844 0.56492 0.56833 0.58000 0.58072 0.59187 0.59866 0.60479 0.61356 0.62036 0.63319 0.63938 0.64180 0.65155 0.66202 0.66317 0.68185 0.69808 0.70378 0.71717 0.72216 0.72992 0.74362 0.76085 0.78625 0.79448 0.80355 0.81021 0.82524 0.83338 0.83796 0.84399 0.85030 0.85774 0.86083 0.86453 0.88522 0.89288 0.89834 0.91282 0.92023 0.92785 0.92944 0.94357 0.95523 0.95670 0.96919 0.97289 0.98582 0.98929 0.99264 1.00861 1.01055 1.02042 1.02796 1.03245 1.03426 1.03731 1.05376 1.05932 1.06247 1.07319 1.08280 1.08806 1.09318 1.09685 1.11578 1.11696 1.12777 1.13203 1.13770 1.15118 1.16242 1.16554 1.17529 1.18593 1.18901 1.20789 1.21355 1.22113 1.22700 1.23741 1.23840 1.25308 1.26069 1.27550 1.28456 1.29453 1.30919 1.31438 1.31993 1.32554 1.32985 1.33495 1.34419 1.35142 1.35582 1.36626 1.37279 1.38844 1.39546 1.40718 1.41423 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3.61394 3.64120 3.67296 3.73044 3.76991 3.78343 3.80042 3.81229 3.83801 3.85169 3.86331 3.95524 4.02012 4.03266 4.04278 4.04379 4.04781 4.05359 4.09261 4.12488 4.13966 4.16916 4.17690 4.20974 4.22821 4.24027 4.27030 4.28936 4.31452 4.32074 4.32369 4.33169 4.34758 4.35414 4.36051 4.38785 4.40947 4.61885 4.63105 4.63420 4.63676 4.64854 4.65657 4.65700 4.66459 4.66509 4.68230 4.70412 4.71792 4.74014 4.74807 4.75892 4.77103 4.79039 4.81381 4.82370 4.83468 4.84687 4.85253 4.86488 4.87558 4.88736 4.90566 4.93328 4.96131 4.97142 4.98521 4.99356 5.02124 5.03687 5.06784 5.07485 5.07967 5.10455 5.11457 5.13283 5.14789 5.15096 5.18162 5.19118 5.19548 5.21758 5.23755 5.24584 5.25810 5.27716 5.28225 5.28698 5.29504 5.30306 5.31421 5.33156 5.34891 5.35438 5.36405 5.38477 5.39082 5.39213 5.40292 5.42813 5.43577 5.43975 5.44312 5.45561 5.46809 5.47834 5.48016 5.50005 5.55714 5.56255 5.57179 5.57872 5.58617 5.58994 5.59595 5.61137 5.63024 5.63284 5.65813 5.66845 5.67084 5.70008 5.70283 5.71630 5.72227 5.75619 5.76314 5.78327 5.81213 5.83021 5.83644 5.89833 5.91001 5.93411 5.94876 5.95780 6.09255 6.38076 6.44034 6.47560 6.50794 6.52304 6.55435 6.64452 6.64681 6.64894 6.65527 6.68192 6.71007 6.72644 6.75009 6.76315 6.80786 6.86570 6.90400 6.91996 6.93637 6.94505 6.95345 6.96709 6.98284 6.99041 6.99940 7.00305 7.00854 7.02366 7.03066 7.04413 7.05733 7.09312 7.12125 7.14469 7.15978 7.17753 7.23179 7.34675 7.36768 7.39406 7.43740 7.44423 7.64980 8.03591 8.05188 14.37476 14.38586 14.39064 14.39340 14.39723 14.39952 14.40791 14.40951 14.41446 14.42046 14.42654 14.43573 14.44302 14.45010 14.45405 14.45766 14.46250 14.46568 14.46853 14.48329 14.49711 14.50474 14.51430 14.58595 14.66476 14.66642 14.67713 14.67785 14.68525 14.68985 14.69984 14.76960 14.94838 15.04409 15.04898 15.05642 15.06683 15.06826 15.06986 15.07202 16.00098 19.32878 19.34126 19.35918 19.36453 19.37055 19.38323 19.40227 19.42890 19.44411 19.46913 19.48031 19.53385 19.57777 19.61509 19.62434 50.00665 50.01197 50.02542 50.02601 50.05573 50.06429 50.09497 50.12534 66.98790 67.06384 67.07640 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 1.188855 -0.455010 -0.445980 -0.416957 -1.204987 0.642152 0.746434 0.307492 0.466809 -0.980596 0.480609 -0.840379 0.524612 0.495565 0.302242 -0.671775 0.348607 -0.751794 0.279373 -0.760525 0.481316 0.281596 -0.797005 0.295158 0.479001 -0.806304 0.509163 0.302324 -0.00000 -5.3497 7.3957 -0.9616 9.1783 -64.3303 -80.4697 -71.1328 5.7751 10.1606 3.2882 7.6473 -8.4921 0.8448 5.7751 10.1606 3.2882 -77.2699 59.2140 -37.2354 -37.5469 4.5857 7.8409 19.4026 12.7547 10.8170 -33.2679 -1604.5202 -1167.7467 -692.0717 29.1556 99.7702 -19.8577 32.5298 57.0457 -4.8413 -562.2127 -329.6409 -318.9096 106.9026 -4.1745 26.9243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-094 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6016832 RMSD=2.406e-09 Dipole=-2.4663926,-2.0964672,1.6003731 Quadrupole=-6.3806981,10.2381634,-3.8574652,-3.0120736,0.4546896,5.3181297 PG=C01 [X(B1F3H16O8)] 0 1.2704621411 0.4818696598 -1.1542415462 0 1.8296301499 1.2264053644 -2.1950249278 0 -0.0268008934 0.0658632403 -1.4871744079 0 2.0713970211 -0.6503362527 -0.8677063385 0 1.2540060204 1.3357102572 0.0740278878 0 0.7083330202 2.1923439731 -0.0469219279 0 0.8863439491 0.8637860056 0.9306783512 0 1.1119533999 -3.7498206302 -0.3062623668 0 -0.979573586 -2.611784819 -0.1645535843 0 0.2857384828 0.3001255892 2.1507658085 0 -0.6509721547 0.1273768666 1.9002591749 0 -0.2179795549 3.4089575296 -0.2610595346 0 -1.1186283702 2.9960264532 -0.2764749812 0 0.6671625021 -0.5809675153 2.3752140013 0 -0.2075465738 3.9926595974 0.5082224209 0 0.7711944377 -2.9322766589 0.0789686051 0 1.2595456542 -2.2102341839 -0.3547868806 0 -1.9340219021 -2.3934810069 -0.2384589316 0 -2.0647262164 -2.1671577682 -1.1680394228 0 -2.6016860561 2.1230284275 -0.3621957743 0 -2.4972736586 1.3057531645 0.1750400756 0 -2.7029367069 1.8131157177 -1.2709449169 0 1.3143743228 -2.1921653452 2.6915256745 0 0.7279944469 -2.653804383 3.3036636182 0 1.13202735 -2.5873259265 1.8125850195 0 -2.2567139492 -0.1192231887 1.2176016424 0 -2.1802874626 -0.9532101431 0.6905381669 0 -2.972586553 -0.2673950966 1.848274949