Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF170 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6045,.9142,.8246;2.4193,.3009,.6711;1.5546,1.5985,.0462;2.8953,-1.5383,.3038;-1.1395,3.325,-.8821;-1.5349,2.4479,-.7714;-.3371,-.6974,.4913;.7843,.3045,.7363;-1.2154,3.7309,-.0121;-.8719,-.8708,1.3032;3.4764,-.7466,.4301;3.9356,-.8999,1.2636;-1.9242,-1.178,2.6154;-2.3982,-1.9652,2.3259;-2.5761,-.4726,2.5377;1.4232,2.5497,-1.0794;1.4464,2.0068,-1.8759;.4918,2.8841,-1.0319;1.6309,-2.6864,.1351;.8782,-2.0807,.2772;1.5937,-2.8933,-.8043;-1.1722,-.4667,-.6787;-2.0293,.6503,-.4709;-.3507,-.1962,-1.7759;-1.9782,-1.5763,-.9623; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071851/Gau-40387.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071851/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF17 #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 7H2O-BF3/ CONF170 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 4 5 5 5 7 7 7 7 10 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 18 8 10 20 22 13 12 14 15 17 18 20 21 23 24 25 1.0313 1.0377 1.0258 1.5076 1.4795 0.9902 1.7162 0.9684 0.963 1.6964 1.5236 0.9876 1.8537 1.4559 1.7098 0.9639 0.9635 0.9636 0.9643 0.9908 0.9765 0.9627 1.4232 1.3971 1.4004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 8 10 10 20 2 2 4 10 10 14 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 20 22 20 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.5731 105.3957 106.7948 104.2628 99.633 105.3742 112.4432 91.5356 116.567 108.6043 112.1994 113.6732 99.463 107.8393 105.2302 102.652 102.8829 103.9496 105.3264 105.3112 104.6108 97.9722 105.56 104.2109 110.6396 108.9329 111.5505 108.4736 107.7457 109.4407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 1 7 5 7 1 1 11 1 7 5 7 2 3 4 8 10 18 20 2 3 4 8 10 18 20 11 16 19 7 13 16 19 11 16 19 7 13 16 19 20 22 5 4 9 7 2 20 22 5 4 9 7 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.3067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4525 169.1623 174.21 179.005 174.8441 170.4722 180.2601 179.5071 183.9868 183.4047 174.4789 180.352 182.9146 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 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 20 20 22 22 8 8 10 10 22 22 2 2 12 12 8 8 8 10 10 10 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 10 20 22 10 20 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 14 15 4 21 4 21 4 21 20 21 20 21 23 24 25 23 24 25 23 24 25 113.8599 3.6638 -112.5431 -132.4612 117.3427 1.1358 -113.07 138.4556 -0.3722 -108.8465 51.9613 161.7571 -60.8308 48.965 -46.8083 62.7659 60.3758 169.95 -166.6247 86.3023 -64.909 -171.982 60.3613 -46.7118 -3.6438 -110.1826 -117.08 136.3813 114.8726 8.3339 0.1656 106.2277 109.685 -144.2529 -72.3322 46.8224 167.7384 59.3551 178.5098 -60.5742 -176.9245 -57.7698 63.1462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 796.2056217862 25 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= 326 RedAO= T EigKep= 1.31D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 48 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00091 0.00172 0.00388 0.00424 0.00567 0.00722 0.00942 0.01258 0.01711 0.01977 0.02001 0.02143 0.02214 0.02580 0.02764 0.02987 0.03178 0.03601 0.03823 0.04201 0.04266 0.04797 0.04961 0.05455 0.05634 0.05966 0.06169 0.06475 0.06739 0.07117 0.07306 0.07651 0.08091 0.08605 0.09047 0.09274 0.09582 0.09852 0.10260 0.11022 0.11735 0.12271 0.13338 0.13685 0.17958 0.21541 0.23190 0.25333 0.30686 0.34856 0.38776 0.40685 0.41734 0.42746 0.45683 0.45882 0.48612 0.49505 0.49805 0.51079 0.54463 0.54665 0.54788 0.54940 0.55016 0.55339 0.56144 2.12030 -4.70573700e-09 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 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 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 1.92615 1.94102 1.94530 2.96407 2.89374 1.86725 3.32501 1.84122 1.82466 3.27721 2.87183 1.86149 3.43297 2.73904 3.31104 1.82545 1.82597 1.82637 1.82592 1.86976 1.85536 1.82435 2.72178 2.66642 2.67582 1.90669 1.84999 1.88186 1.83416 1.80636 1.92125 1.95988 1.58137 2.04641 1.95974 1.96175 1.92221 1.72471 1.95058 1.84659 1.93486 1.84269 1.82623 1.89953 1.83777 1.83932 1.72790 1.94414 1.83108 1.93678 1.89865 1.95036 1.89297 1.87173 1.91245 2.99332 3.12548 2.91321 3.06114 3.08962 3.07232 3.00664 3.13061 3.08849 3.21406 3.15672 3.14045 3.17061 3.14981 2.02763 0.04102 -1.91649 -2.23294 2.06364 0.10612 -2.03959 2.32699 -0.04814 -1.96475 0.66408 2.62758 -1.34890 0.61460 -0.52436 1.47053 1.41545 -2.87284 -2.41194 1.90304 -0.64999 -2.61819 1.54382 -0.42438 -0.04146 -2.02696 -2.02180 2.27590 2.02698 0.04148 0.04046 1.92610 2.01779 -2.37976 -1.36076 0.72043 2.83421 0.94938 3.03057 -1.13884 -3.13445 -1.05327 1.06052 0.00001 0.00000 0.00001 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00007 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00008 -0.00007 -0.00000 0.00006 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00000 0.00002 -0.00000 -0.00007 -0.00021 -0.00010 0.00001 -0.00003 0.00014 0.00001 -0.00001 -0.00001 -0.00019 -0.00001 0.00022 0.00017 0.00001 -0.00008 -0.00007 -0.00001 -0.00009 -0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00006 0.00003 -0.00001 0.00000 -0.00005 0.00007 0.00005 -0.00002 -0.00009 -0.00004 0.00006 0.00008 -0.00002 -0.00010 -0.00024 -0.00023 -0.00004 -0.00017 -0.00016 0.00017 0.00024 0.00022 0.00029 0.00041 0.00031 0.00038 0.00028 -0.00031 -0.00044 -0.00044 -0.00057 0.00009 -0.00013 0.00009 -0.00013 0.00022 -0.00000 0.00028 0.00035 0.00036 0.00043 0.00026 0.00033 -0.00025 -0.00030 -0.00046 -0.00051 0.00007 0.00007 0.00006 -0.00011 -0.00011 -0.00012 0.00007 0.00007 0.00006 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00000 0.00000 0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00004 -0.00002 -0.00003 -0.00000 0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00005 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00009 0.00003 0.00001 0.00004 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00003 -0.00000 -0.00005 -0.00003 0.00004 -0.00005 0.00000 0.00005 0.00003 -0.00005 0.00002 0.00004 0.00003 0.00010 0.00007 -0.00005 0.00002 -0.00001 0.00001 0.00002 -0.00005 -0.00005 0.00006 0.00010 0.00012 0.00016 -0.00023 -0.00019 -0.00022 -0.00018 0.00004 0.00006 0.00000 0.00002 0.00002 0.00004 -0.00014 -0.00013 -0.00014 -0.00012 -0.00013 -0.00012 0.00009 0.00009 0.00007 0.00006 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00006 0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00010 -0.00003 -0.00001 0.00003 0.00001 0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00007 -0.00017 -0.00010 -0.00002 -0.00002 0.00008 0.00002 0.00003 -0.00004 -0.00020 -0.00001 0.00013 0.00021 0.00002 -0.00004 -0.00008 0.00001 -0.00011 -0.00006 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00005 0.00006 -0.00001 -0.00005 -0.00008 0.00011 0.00001 -0.00001 -0.00004 -0.00000 0.00000 0.00010 0.00002 -0.00007 -0.00014 -0.00016 -0.00009 -0.00015 -0.00017 0.00018 0.00026 0.00016 0.00025 0.00047 0.00041 0.00050 0.00044 -0.00054 -0.00063 -0.00066 -0.00075 0.00012 -0.00008 0.00009 -0.00011 0.00024 0.00004 0.00013 0.00022 0.00022 0.00030 0.00012 0.00021 -0.00016 -0.00021 -0.00039 -0.00045 0.00004 0.00004 0.00003 -0.00009 -0.00009 -0.00011 0.00006 0.00006 0.00004 1.92614 1.94101 1.94531 2.96414 2.89376 1.86725 3.32499 1.84122 1.82466 3.27731 2.87180 1.86148 3.43300 2.73905 3.31108 1.82545 1.82597 1.82636 1.82593 1.86976 1.85536 1.82435 2.72176 2.66644 2.67581 1.90670 1.84997 1.88185 1.83416 1.80630 1.92108 1.95978 1.58135 2.04639 1.95983 1.96177 1.92225 1.72467 1.95038 1.84658 1.93499 1.84290 1.82625 1.89949 1.83770 1.83933 1.72779 1.94409 1.83107 1.93679 1.89864 1.95036 1.89298 1.87174 1.91245 2.99334 3.12543 2.91327 3.06114 3.08957 3.07224 3.00675 3.13061 3.08847 3.21402 3.15672 3.14046 3.17071 3.14983 2.02755 0.04088 -1.91665 -2.23303 2.06349 0.10595 -2.03940 2.32726 -0.04798 -1.96450 0.66455 2.62799 -1.34840 0.61504 -0.52490 1.46990 1.41479 -2.87359 -2.41182 1.90296 -0.64990 -2.61830 1.54406 -0.42434 -0.04133 -2.02674 -2.02158 2.27620 2.02710 0.04169 0.04031 1.92588 2.01740 -2.38021 -1.36072 0.72047 2.83424 0.94928 3.03047 -1.13894 -3.13440 -1.05321 1.06056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001761 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.314204e-09 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 1 1 1 2 3 4 4 5 5 5 7 7 7 7 10 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 18 8 10 20 22 13 12 14 15 17 18 20 21 23 24 25 1.0193 1.0271 1.0294 1.5685 1.5313 0.9881 1.7595 0.9743 0.9656 1.7342 1.5197 0.9851 1.8166 1.4494 1.7521 0.966 0.9663 0.9665 0.9662 0.9894 0.9818 0.9654 1.4403 1.411 1.416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 8 10 10 20 2 2 4 10 10 14 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 20 22 20 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.2455 105.9964 107.8227 105.0897 103.497 110.0796 112.2926 90.6061 117.2505 112.285 112.3999 110.1347 98.8184 111.7603 105.8016 110.8595 105.5784 104.6353 108.8352 105.2965 105.3854 99.0013 111.3911 104.9129 110.9694 108.7848 111.7473 108.4592 107.2422 109.5753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 1 7 5 7 1 1 11 1 7 5 2 3 4 8 10 18 20 2 3 4 8 10 18 11 16 19 7 13 16 19 11 16 19 7 13 16 20 22 5 4 9 7 2 20 22 5 4 9 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.5046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0771 166.9147 175.3906 177.022 176.031 172.2676 179.3705 176.9573 184.1521 180.8669 179.9347 181.6624 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 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 20 20 22 22 8 8 10 10 22 22 2 2 12 12 8 8 8 10 10 10 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 10 20 22 10 20 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 14 15 4 21 4 21 4 21 20 21 20 21 23 24 25 23 24 25 23 24 116.1744 2.3504 -109.807 -127.9383 118.2376 6.0803 -116.8597 133.327 -2.7584 -112.5717 38.0491 150.5491 -77.2862 35.2137 -30.0437 84.2552 81.0993 -164.6018 -138.1942 109.0362 -37.2417 -150.0113 88.4543 -24.3154 -2.3756 -116.136 -115.8404 130.3992 116.1372 2.3768 2.3184 110.3572 115.6107 -136.3504 -77.9659 41.2774 162.3882 54.3954 173.6388 -65.2505 -179.591 -60.3477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0248023694 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6045,.9141,.8246;2.4193,.3009,.6711;1.5546,1.5985,.0462;2.8953,-1.5383,.3038;-1.1395,3.325,-.8821;-1.5348,2.4479,-.7714;-.3371,-.6974,.4913;.7843,.3045,.7363;-1.2154,3.7309,-.0122;-.8719,-.8708,1.3032;3.4764,-.7466,.4301;3.9356,-.8999,1.2636;-1.9242,-1.178,2.6154;-2.3982,-1.9652,2.3259;-2.5761,-.4726,2.5377;1.4232,2.5497,-1.0794;1.4464,2.0068,-1.8759;.4918,2.8842,-1.0319;1.6309,-2.6864,.1351;.8782,-2.0807,.2772;1.5937,-2.8933,-.8043;-1.1722,-.4667,-.6787;-2.0293,.6503,-.4709;-.3506,-.1962,-1.7759;-1.9782,-1.5763,-.9623; 0.000000 1.031270 0.000000 1.037704 1.679901 0.000000 2.819947 1.934978 3.421055 0.000000 4.031671 4.921616 3.331735 6.429437 0.000000 3.841269 4.725010 3.306779 6.055787 0.968447 0.000000 2.545190 2.937041 3.007975 3.345230 4.325484 3.594740 0.000000 1.025813 1.636311 1.656587 2.835435 3.929805 3.499396 1.523564 0.000000 4.072603 5.044077 3.496197 6.690484 0.962969 1.524704 4.542593 4.037219 0.000000 3.089939 3.550238 3.683160 3.954326 4.738303 3.969523 0.987623 2.108445 4.798303 0.000000 2.533306 1.507561 3.056151 0.990217 6.293305 6.063092 3.814289 2.906243 6.500480 4.436883 0.000000 2.986200 2.022887 3.659656 1.552746 6.943316 6.728653 4.346634 3.414609 7.043030 4.807803 0.963865 0.000000 4.476081 4.983218 5.139223 5.357312 5.755391 4.976818 2.694741 3.614418 5.612794 1.709769 5.841913 6.020126 0.000000 5.154269 5.575087 5.789849 5.682672 6.313632 5.460248 3.036695 4.219773 6.269907 2.138518 6.292111 6.510082 0.963493 0.000000 4.725978 5.388479 5.249733 6.005199 5.308496 4.534690 3.041649 3.891084 5.101229 2.141639 6.414810 6.648926 0.963644 1.518082 0.000000 2.516579 3.018889 1.479499 4.559860 2.684632 2.975792 4.013646 2.957377 3.081607 4.758579 4.166482 4.868385 6.225082 6.825232 6.181553 0.000000 2.917503 3.216221 1.967961 4.406629 3.067896 3.209716 4.012101 3.187489 3.678479 4.874603 4.125491 4.949880 6.455607 6.943553 6.465855 0.964258 0.000000 2.926728 3.645383 1.986132 5.207628 1.696394 2.089370 3.979291 3.141152 2.161309 4.627303 4.922146 5.607844 5.969942 6.568361 5.781116 0.990781 1.547071 0.000000 3.666040 3.135646 4.286475 1.716152 6.696713 6.099544 2.820579 3.166001 7.021718 3.305330 2.693655 3.126780 4.589750 4.642594 5.326570 5.379072 5.109174 5.804314 0.000000 3.129924 2.863885 3.748020 2.088906 5.885305 5.237463 1.853727 2.430827 6.184025 2.362172 2.924712 3.422714 3.759735 3.865971 4.430400 4.855733 4.654707 5.149084 0.976479 0.000000 4.141265 3.614002 4.571761 2.181329 6.792844 6.190047 3.198121 3.640672 7.238650 3.822491 3.110798 3.706045 5.197286 5.156999 5.866491 5.452581 5.018004 5.885957 0.962653 1.530275 0.000000 3.446296 3.912776 3.496604 4.319543 3.797309 2.938556 1.455866 2.534731 4.250459 2.044865 4.787223 5.481783 3.452861 3.574379 3.509439 3.999440 3.795848 3.757924 3.666951 2.779041 3.681558 0.000000 3.866884 4.606116 3.743156 5.444500 2.848670 1.888427 2.367686 3.081115 3.219189 2.607814 5.751210 6.402507 3.588666 3.846939 3.257492 3.987236 3.986823 3.414806 4.989793 4.058594 5.078801 1.423249 0.000000 3.437759 3.729242 3.189208 4.081986 3.717544 3.066379 2.321915 2.801771 4.391013 3.194919 4.451482 5.301458 4.766829 4.913876 4.861653 3.342432 2.844745 3.279027 3.712013 3.045737 3.463838 1.397089 2.288584 0.000000 4.714975 5.052642 4.855622 5.035435 4.973165 4.053015 2.361880 3.748825 5.445273 2.618015 5.690346 6.354933 3.600137 3.337597 3.718247 5.348549 5.039913 5.099131 3.932197 3.154357 3.810189 1.400407 2.280736 2.283716 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6897,-1.5418,1.1466;-1.6232,-1.7931,.7877;.0195,-2.1185,.6555;-3.1229,-1.07,-.1982;3.2691,-1.4323,.3915;2.8988,-.5603,.1903;-.4134,.8338,.2759;-.5372,-.5709,.8528;3.3764,-1.4294,1.3485;-.3837,1.5283,.9775;-2.9981,-1.9701,.195;-3.629,-2.0185,.9221;-.228,2.8066,2.1021;-.3795,3.5867,1.5573;.7196,2.8254,2.2762;1.0583,-2.8844,-.0679;.8727,-2.7447,-1.0037;1.9046,-2.3955,.0947;-3.0238,.5506,-.7543;-2.1344,.7582,-.4088;-2.899,.4896,-1.7068;.6112,1.0329,-.739;1.9083,1.0103,-.1535;.5297,-.0015,-1.6745;.4582,2.2633,-1.39; 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0.6145947 0.5776336 0.4114224 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.36D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -9.94190382e-01 -4.10803793e-01 2.09378955e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001613217 0.001285019 0.000320617 -0.002524090 0.001727202 0.000704667 0.000270950 -0.001697143 0.002109083 -0.000283400 -0.000861043 0.000060524 0.000507201 0.001813932 -0.001951482 -0.001859745 -0.005130988 0.000312282 0.001380283 -0.001378238 0.000845899 -0.000722609 -0.001002244 -0.000874440 -0.000489197 0.002346697 0.002588843 0.000630658 0.000568004 -0.002545333 0.001674605 -0.000256557 -0.001352802 0.002246001 -0.000289367 0.001876843 0.001317684 -0.000009919 0.001890527 -0.001245575 -0.003367317 -0.000303993 -0.001851741 0.002842613 0.000520920 0.001020246 0.002327144 -0.000568556 0.000776881 -0.000988970 -0.002549340 -0.000354527 0.000548080 -0.000072490 0.001991882 -0.001715746 0.001285062 -0.003754892 0.003769084 0.000546901 0.000026725 -0.001795802 -0.003095875 0.005185673 -0.000345282 0.007930549 -0.006039718 0.008145063 0.001163832 0.006938308 0.001965740 -0.007447408 -0.006454819 -0.008499961 -0.001394831 0.008499961 0.002857116 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.071349988132 -860.071350464827 -0.000000476696 -860.071350467575 -0.000000002747 -860.071350469367 -0.000000001792 -860.071350469623 -0.000000000256 -860.071350470 5 8.572609762412e+02 -3.621124907805e+03 1.113492208951e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT24019.400S Tue Apr 25 06:47:05 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.786929 0.534474 0.560526 0.448535 -0.660702 0.338576 -0.940477 0.494891 0.315786 0.502066 -0.754924 0.335037 -0.640427 0.322558 0.322534 -0.717958 0.308017 0.440293 -0.707833 0.396284 0.313056 0.921936 -0.476006 -0.421786 -0.447524 -0.00000 -24.64164 -24.63638 -24.63405 -19.17286 -19.14092 -19.13578 -19.13525 -19.13255 -19.12692 -19.11883 -6.85011 -1.19177 -1.14930 -1.14606 -1.07753 -1.03016 -1.02871 -1.02458 -1.01370 -1.01288 -0.99909 -0.57672 -0.57203 -0.56857 -0.54439 -0.54208 -0.54137 -0.54095 -0.53273 -0.52098 -0.49576 -0.49025 -0.44650 -0.43007 -0.42459 -0.41661 -0.41212 -0.40697 -0.40417 -0.39659 -0.39194 -0.38146 -0.37924 -0.36468 -0.36005 -0.34158 -0.33448 -0.33372 -0.32974 -0.32659 -0.32279 -0.00690 0.01706 0.01966 0.03025 0.06098 0.06714 0.07921 0.09584 0.10000 0.10856 0.12308 0.12491 0.13385 0.14174 0.14512 0.15046 0.15290 0.15982 0.16898 0.17259 0.17631 0.18301 0.18817 0.19200 0.20110 0.20186 0.21313 0.21912 0.22130 0.23533 0.23697 0.24593 0.25318 0.25642 0.26013 0.26590 0.27219 0.27464 0.28240 0.28768 0.29537 0.30112 0.30415 0.30797 0.31290 0.32190 0.32867 0.33477 0.33859 0.35173 0.35532 0.37287 0.37707 0.39632 0.40215 0.40815 0.41935 0.44186 0.48455 0.49509 0.49796 0.50372 0.50867 0.51598 0.52052 0.53405 0.53705 0.55110 0.56731 0.57590 0.58610 0.59919 0.61819 0.63334 0.65625 0.66605 0.68825 0.69394 0.72395 0.77725 0.93166 0.93898 0.94949 0.96332 0.96723 0.96845 0.97705 0.98254 0.99778 1.00376 1.01288 1.01572 1.03190 1.05026 1.05681 1.07179 1.08244 1.09878 1.10513 1.11828 1.13009 1.16208 1.18835 1.20649 1.22599 1.24832 1.25300 1.27455 1.29396 1.30267 1.31654 1.32390 1.33627 1.34911 1.35632 1.36734 1.36882 1.37630 1.38523 1.39034 1.40103 1.41377 1.41539 1.42920 1.44403 1.44835 1.47888 1.49424 1.50541 1.51824 1.52380 1.54010 1.56282 1.57596 1.59549 1.60215 1.60968 1.62566 1.64401 1.66086 1.66968 1.69496 1.71661 1.73822 1.76631 1.78932 1.83434 1.86955 1.91062 1.96039 1.98377 2.00633 2.01417 2.02507 2.03566 2.04615 2.08715 2.09693 2.13654 2.19749 2.25365 2.26299 2.27794 2.30094 2.32292 2.36185 2.37806 2.39506 2.46864 2.51464 2.57051 2.59869 2.60883 2.61442 2.63175 2.65722 2.70635 2.72478 2.74546 2.75318 2.78936 2.84727 2.85517 2.86670 3.08123 3.08529 3.08934 3.10483 3.10541 3.11370 3.12926 3.14575 3.15264 3.16874 3.17905 3.20695 3.23065 3.27793 3.29172 3.30093 3.31049 3.32079 3.33109 3.33679 3.50725 3.53207 3.66543 3.68038 3.68860 3.72520 3.73671 3.78754 3.80885 3.81150 3.82750 3.84225 3.84921 3.85722 3.87332 3.88260 3.89085 3.90166 3.91226 3.91938 3.93202 3.94891 3.96970 3.97749 4.10379 4.22577 4.24620 4.38432 4.64468 4.66655 4.96878 4.98524 4.99332 4.99845 5.01853 5.08203 5.17154 5.34356 5.36915 5.38498 5.39429 5.39735 5.42098 5.59352 5.62298 5.63793 5.64266 5.65498 5.70191 5.73653 5.77536 6.32238 6.34071 6.35789 6.39375 6.42294 6.45825 6.48788 6.59323 6.63719 14.55950 49.86289 49.87256 49.88013 49.89481 49.92298 49.94623 49.99857 66.83466 66.84873 66.86272 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.753033 0.521107 0.558884 0.435393 -0.685583 0.337438 -0.873076 0.502132 0.322292 0.484389 -0.749556 0.336977 -0.653510 0.327842 0.326058 -0.720748 0.308820 0.435889 -0.718310 0.387264 0.317213 0.885701 -0.453678 -0.427067 -0.452839 -0.00000 -1.28898240e+00 -2.46916120e-01 2.23076576e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2763 -0.6276 5.6700 6.5785 -61.8978 -62.3683 -69.0652 3.0541 8.9703 10.7486 2.5460 2.0755 -4.6214 3.0541 8.9703 10.7486 -29.4507 67.0518 -8.9750 1.0931 -15.8074 47.5254 -3.6252 -1.6339 33.7859 14.2521 -1315.7362 -1188.8314 -591.9724 103.1072 15.6939 28.0292 217.9098 58.4703 -1.2412 -486.4507 -243.1057 -262.9877 -68.6146 12.2344 -7.2061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0713505 9.575E-9 5.352E-6 4.2213049,-1.8793674,-2.3419375,-3.3979865,-9.6340757,-2.1449148 C01 [X(B1F3H14O7)] 1.0998546 0.1287282 2.3393392 -0.000000484 0.000006464 0.000009473 0.000001316 -0.000008025 -0.000004239 0.000001754 -0.000002378 0.000001262 -0.000007650 -0.000004715 -0.000009730 0.000004973 0.000008993 0.000007818 -0.000000485 0.000004675 0.000009193 -0.000008157 0.000000655 -0.000007928 0.000001114 -0.000002774 -0.000001308 0.000001250 0.000002783 0.000012158 0.000007929 -0.000000839 -0.000002106 0.000003779 0.000000324 -0.000006947 0.000001367 -0.000003961 -0.000007100 -0.000001284 -0.000006030 0.000002109 0.000004733 -0.000004599 0.000000711 0.000003467 -0.000002434 0.000001145 -0.000001149 -0.000006225 -0.000004818 0.000000261 0.000006732 0.000003370 -0.000001873 0.000004264 0.000010948 0.000001129 -0.000003150 -0.000007027 -0.000000635 0.000003645 -0.000003055 -0.000003426 0.000001748 -0.000010337 -0.000003684 -0.000010354 0.000008166 -0.000005972 -0.000001730 0.000002687 0.000001831 0.000007016 -0.000004532 -0.000000103 0.000009915 0.000000089 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6103,.8648,.8621;2.418,.2646,.7001;1.5901,1.6049,.1501;2.9091,-1.5991,.2561;-1.1887,3.1815,-1.0154;-1.5528,2.2985,-.8227;-.3641,-.6956,.4694;.7821,.2698,.7217;-1.4686,3.7356,-.2758;-.9139,-.8413,1.2736;3.5057,-.8242,.3975;4.0292,-1.035,1.1816;-1.9211,-1.0145,2.6968;-2.1723,-1.9379,2.8303;-2.7496,-.5643,2.4848;1.4933,2.7396,-.8735;1.7637,2.4037,-1.7381;.5267,2.9335,-.9577;1.5445,-2.6894,.0443;.8133,-2.0495,.1853;1.4564,-2.9686,-.8757;-1.1678,-.4762,-.7168;-2.1021,.6011,-.5143;-.3144,-.1323,-1.7866;-1.9202,-1.6253,-1.0607; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF170 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6103,.8648,.8621;2.418,.2646,.7001;1.5901,1.6049,.1501;2.9091,-1.5991,.2561;-1.1887,3.1815,-1.0153;-1.5528,2.2985,-.8227;-.3641,-.6956,.4694;.7821,.2698,.7217;-1.4686,3.7356,-.2758;-.9139,-.8413,1.2736;3.5057,-.8242,.3975;4.0292,-1.035,1.1816;-1.9211,-1.0145,2.6968;-2.1723,-1.9379,2.8303;-2.7496,-.5643,2.4848;1.4933,2.7396,-.8735;1.7637,2.4037,-1.7381;.5267,2.9335,-.9577;1.5445,-2.6894,.0443;.8133,-2.0495,.1853;1.4564,-2.9686,-.8757;-1.1678,-.4762,-.7168;-2.1021,.6011,-.5143;-.3144,-.1323,-1.7866;-1.9202,-1.6253,-1.0607; Optimization 7H2O-BF3/ CONF170 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF170/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 1 1 1 2 3 4 4 5 5 5 7 7 7 7 10 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 18 8 10 20 22 13 12 14 15 17 18 20 21 23 24 25 1.0193 1.0271 1.0294 1.5685 1.5313 0.9881 1.7595 0.9743 0.9656 1.7342 1.5197 0.9851 1.8166 1.4494 1.7521 0.966 0.9663 0.9665 0.9662 0.9894 0.9818 0.9654 1.4403 1.411 1.416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 8 10 10 20 2 2 4 10 10 14 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 20 22 20 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.2455 105.9964 107.8227 105.0897 103.497 110.0796 112.2926 90.6061 117.2505 112.285 112.3999 110.1347 98.8184 111.7603 105.8016 110.8595 105.5784 104.6353 108.8352 105.2965 105.3854 99.0013 111.3911 104.9129 110.9694 108.7848 111.7473 108.4592 107.2422 109.5753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 1 7 5 7 1 1 11 1 7 5 7 2 3 4 8 10 18 20 2 3 4 8 10 18 20 11 16 19 7 13 16 19 11 16 19 7 13 16 19 20 22 5 4 9 7 2 20 22 5 4 9 7 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.5046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0771 166.9147 175.3906 177.022 176.031 172.2676 179.3705 176.9573 184.1521 180.8669 179.9347 181.6624 180.4706 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 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 20 20 22 22 8 8 10 10 22 22 2 2 12 12 8 8 8 10 10 10 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 10 20 22 10 20 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 14 15 4 21 4 21 4 21 20 21 20 21 23 24 25 23 24 25 23 24 25 116.1744 2.3504 -109.807 -127.9383 118.2376 6.0803 -116.8597 133.327 -2.7584 -112.5717 38.0491 150.5491 -77.2862 35.2137 -30.0437 84.2552 81.0993 -164.6018 -138.1942 109.0362 -37.2417 -150.0113 88.4543 -24.3154 -2.3756 -116.136 -115.8404 130.3992 116.1372 2.3768 2.3184 110.3572 115.6107 -136.3504 -77.9659 41.2774 162.3882 54.3954 173.6388 -65.2505 -179.591 -60.3477 60.763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00040 0.00084 0.00143 0.00221 0.00258 0.00360 0.00504 0.00532 0.00597 0.00621 0.00740 0.00935 0.00988 0.01078 0.01110 0.01150 0.01242 0.01273 0.01427 0.01534 0.01581 0.01669 0.01744 0.01897 0.01946 0.02136 0.02335 0.02495 0.02623 0.02697 0.02814 0.03113 0.03304 0.04119 0.04737 0.05161 0.05684 0.06169 0.06355 0.06811 0.07006 0.07291 0.07333 0.07665 0.09459 0.12501 0.16194 0.17951 0.19067 0.25012 0.26623 0.32697 0.34687 0.35179 0.35690 0.38574 0.43373 0.44837 0.45289 0.45857 0.47729 0.52208 0.52328 0.52473 0.52484 0.52585 0.52592 1.30647 Angle between quadratic step and forces= 84.23 degrees. 1 2 3 0.00150666 0.00000167 0.00000000 0.00000152 0.00000002 0.00000002 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 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 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 1.92615 1.94102 1.94530 2.96407 2.89374 1.86725 3.32501 1.84122 1.82466 3.27721 2.87183 1.86149 3.43297 2.73904 3.31104 1.82545 1.82597 1.82637 1.82592 1.86976 1.85536 1.82435 2.72178 2.66642 2.67582 1.90669 1.84999 1.88186 1.83416 1.80636 1.92125 1.95988 1.58137 2.04641 1.95974 1.96175 1.92221 1.72471 1.95058 1.84659 1.93486 1.84269 1.82623 1.89953 1.83777 1.83932 1.72790 1.94414 1.83108 1.93678 1.89865 1.95036 1.89297 1.87173 1.91245 2.99332 3.12548 2.91321 3.06114 3.08962 3.07232 3.00664 3.13061 3.08849 3.21406 3.15672 3.14045 3.17061 3.14981 2.02763 0.04102 -1.91649 -2.23294 2.06364 0.10612 -2.03959 2.32699 -0.04814 -1.96475 0.66408 2.62758 -1.34890 0.61460 -0.52436 1.47053 1.41545 -2.87284 -2.41194 1.90304 -0.64999 -2.61819 1.54382 -0.42438 -0.04146 -2.02696 -2.02180 2.27590 2.02698 0.04148 0.04046 1.92610 2.01779 -2.37976 -1.36076 0.72043 2.83421 0.94938 3.03057 -1.13884 -3.13445 -1.05327 1.06052 0.00001 0.00000 0.00001 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00012 0.00005 0.00003 -0.00024 -0.00001 0.00000 0.00006 0.00011 -0.00003 -0.00003 0.00000 0.00041 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00010 -0.00006 -0.00017 -0.00000 -0.00002 -0.00012 0.00001 -0.00013 0.00020 0.00012 0.00001 -0.00023 -0.00004 0.00004 0.00002 0.00022 -0.00066 -0.00005 0.00017 -0.00026 0.00006 -0.00014 -0.00020 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00007 -0.00021 0.00004 -0.00000 -0.00050 -0.00011 0.00023 -0.00015 -0.00011 -0.00006 0.00011 -0.00054 0.00026 0.00032 0.00059 0.00051 0.00082 0.00035 0.00026 0.00058 -0.00010 -0.00014 -0.00038 -0.00042 0.00080 0.00075 0.00104 0.00100 -0.00196 -0.00186 -0.00206 -0.00197 0.00261 0.00299 0.00279 0.00317 0.00255 0.00293 -0.00052 -0.00026 -0.00054 -0.00027 -0.00040 -0.00013 0.00029 0.00016 0.00033 0.00020 -0.00079 -0.00076 -0.00080 -0.00057 -0.00054 -0.00057 -0.00059 -0.00056 -0.00059 0.00004 -0.00001 -0.00002 -0.00012 0.00005 0.00003 -0.00024 -0.00001 0.00000 0.00006 0.00011 -0.00003 -0.00003 0.00000 0.00041 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00010 -0.00006 -0.00017 -0.00000 -0.00002 -0.00012 0.00001 -0.00013 0.00020 0.00012 0.00001 -0.00023 -0.00004 0.00004 0.00002 0.00022 -0.00066 -0.00005 0.00017 -0.00026 0.00006 -0.00014 -0.00020 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00007 -0.00021 0.00004 -0.00000 -0.00050 -0.00011 0.00023 -0.00015 -0.00011 -0.00006 0.00011 -0.00054 0.00026 0.00032 0.00059 0.00051 0.00082 0.00035 0.00026 0.00058 -0.00010 -0.00014 -0.00038 -0.00042 0.00080 0.00075 0.00104 0.00100 -0.00196 -0.00186 -0.00206 -0.00197 0.00261 0.00299 0.00279 0.00317 0.00255 0.00293 -0.00052 -0.00026 -0.00054 -0.00027 -0.00040 -0.00013 0.00029 0.00016 0.00033 0.00020 -0.00079 -0.00076 -0.00080 -0.00057 -0.00054 -0.00057 -0.00059 -0.00056 -0.00059 1.92619 1.94101 1.94528 2.96395 2.89379 1.86728 3.32478 1.84122 1.82466 3.27727 2.87194 1.86146 3.43294 2.73904 3.31145 1.82546 1.82598 1.82637 1.82592 1.86976 1.85537 1.82436 2.72176 2.66645 2.67581 1.90660 1.84992 1.88169 1.83416 1.80634 1.92113 1.95989 1.58124 2.04660 1.95986 1.96176 1.92198 1.72466 1.95062 1.84661 1.93509 1.84203 1.82618 1.89970 1.83751 1.83938 1.72776 1.94394 1.83104 1.93679 1.89864 1.95037 1.89300 1.87172 1.91243 2.99339 3.12528 2.91325 3.06114 3.08911 3.07221 3.00686 3.13045 3.08838 3.21400 3.15683 3.13991 3.17087 3.15013 2.02822 0.04153 -1.91567 -2.23260 2.06390 0.10670 -2.03969 2.32685 -0.04852 -1.96517 0.66488 2.62833 -1.34786 0.61559 -0.52632 1.46867 1.41339 -2.87481 -2.40933 1.90603 -0.64720 -2.61502 1.54637 -0.42146 -0.04199 -2.02721 -2.02234 2.27562 2.02658 0.04136 0.04076 1.92626 2.01812 -2.37956 -1.36156 0.71966 2.83341 0.94881 3.03003 -1.13941 -3.13504 -1.05382 1.05992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.007274 0.001506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.099364e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 790.3122691252 25 25 25 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) -0.0242023772 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.019275 0.000000 1.027144 1.668569 0.000000 2.850450 1.977828 3.466466 0.000000 4.089806 4.945663 3.400884 6.423637 0.000000 3.859944 4.714117 3.362320 6.021933 0.974334 0.000000 2.547060 2.952262 3.035301 3.402367 4.232758 3.470874 0.000000 1.029407 1.636123 1.661913 2.869494 3.921656 3.457218 1.519707 0.000000 4.360717 5.301495 3.751942 6.921443 0.965568 1.539960 4.627159 4.251141 0.000000 3.074378 3.557267 3.676411 4.028101 4.636551 3.828957 0.985059 2.101330 4.863746 0.000000 2.580971 1.568521 3.103451 0.988104 6.330896 6.068698 3.872681 2.953028 6.781557 4.505706 0.000000 3.092340 2.125279 3.739261 1.558626 7.059207 6.803539 4.463646 3.529594 7.423516 4.947829 0.965988 0.000000 4.400993 4.944858 5.067069 5.443401 5.650008 4.847519 2.736333 3.585772 5.621746 1.752126 5.896941 6.140316 0.000000 5.102636 5.519089 5.821518 5.706347 6.478012 5.628088 3.222853 4.248349 6.506261 2.282388 6.276839 6.480177 0.966264 0.000000 4.866659 5.529684 5.384152 6.169279 5.358926 4.535136 3.125692 4.034505 5.267871 2.216652 6.599559 6.919061 0.966471 1.529589 0.000000 2.557543 3.075202 1.531301 4.701611 2.721888 3.078277 4.129679 3.024990 3.181516 4.819529 4.285634 4.990194 6.204731 7.002432 6.340061 0.000000 3.025416 3.308880 2.057635 4.616426 3.137552 3.442104 4.359644 3.401175 3.789486 5.174012 4.244467 5.047967 6.703041 7.430499 6.856553 0.966237 0.000000 2.960622 3.667155 2.030588 5.262444 1.734227 2.178442 4.000025 3.159221 2.256030 4.615504 4.983139 5.709014 5.910452 6.735258 5.900781 0.989436 1.555599 0.000000 3.647697 3.149544 4.295816 1.759522 6.562080 5.934980 2.792644 3.130052 7.103654 3.312228 2.729502 3.194443 4.674639 4.705461 5.377018 5.506319 5.400454 5.801425 0.000000 3.096246 2.862809 3.736212 2.144865 5.728301 5.051716 1.816649 2.380784 6.235983 2.372292 2.965748 3.516262 3.854408 3.990290 4.493171 4.951738 4.943102 5.120436 0.981817 0.000000 4.211732 3.723135 4.688999 2.295000 6.696250 6.066304 3.207781 3.673370 7.339044 3.842309 3.227909 3.819784 5.290465 5.288080 5.896129 5.708372 5.449776 5.975395 0.965405 1.543965 0.000000 3.465352 3.926100 3.562006 4.339190 3.669876 2.803236 1.449437 2.535261 4.245442 2.039455 4.817106 5.561002 3.536936 3.965784 3.572137 4.176985 4.234418 3.815062 3.582464 2.685866 3.622651 0.000000 3.968102 4.692498 3.883448 5.526917 2.782740 1.810516 2.381079 3.155292 3.206732 2.586275 5.857547 6.568555 3.599169 4.199737 3.282064 4.198712 4.437509 3.542168 4.943396 4.001864 5.053324 1.440303 0.000000 3.422582 3.715791 3.224192 4.088411 3.512871 2.893301 2.325719 2.766822 4.309873 3.197940 4.454497 5.337762 4.843608 5.294095 4.935745 3.514168 3.279024 3.285286 3.653264 2.972502 3.465553 1.411010 2.313521 0.000000 4.728886 5.049038 4.921619 5.005736 4.862345 3.948136 2.372077 3.751104 5.436833 2.660115 5.675326 6.385315 3.806817 3.911629 3.792640 5.544368 5.501204 5.174971 3.789142 3.033910 3.638695 1.415984 2.299677 2.309714 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8939,-1.4346,1.1544;-1.8321,-1.5921,.7885;-.249,-2.1168,.7376;-3.2575,-.7202,-.2696;3.0792,-1.6575,.2102;2.7534,-.7466,.0943;-.3061,.8825,.2751;-.6158,-.4985,.8287;3.4597,-1.6774,1.0975;-.177,1.5504,.9875;-3.251,-1.6278,.1209;-3.9569,-1.6356,.7802;.1299,2.6957,2.2775;-.2914,3.545,2.091;1.0779,2.88,2.2409;.7729,-3.1022,.1633;.5651,-3.2602,-.767;1.6335,-2.614,.1609;-2.8727,.9043,-.8253;-1.9617,.9776,-.4666;-2.765,.9321,-1.7843;.7085,.9718,-.7562;2.0295,.8886,-.1883;.5396,-.1035,-1.6541;.6318,2.1965,-1.4629; 0.6145947 0.5776336 0.4114224 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= 326 RedAO= T EigKep= 1.36D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071350469612 -860.071350470 1 8.572609656981e+02 -3.621124898770e+03 1.113492210458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.48D+01 9.08D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.91D+00 1.39D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.80D-02 2.74D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.67D-05 1.18D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.80D-07 3.86D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.31D-10 1.84D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.25D-13 5.24D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.79D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.714 0.610 95.197 1.878 0.050 88.108 89.436 0.603 89.182 2.127 -0.021 84.223 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5100.800S Tue Apr 25 06:57:48 2023 -24.64164 -24.63638 -24.63405 -19.17286 -19.14092 -19.13578 -19.13525 -19.13255 -19.12692 -19.11883 -6.85011 -1.19177 -1.14930 -1.14606 -1.07753 -1.03016 -1.02871 -1.02458 -1.01370 -1.01288 -0.99909 -0.57672 -0.57203 -0.56857 -0.54439 -0.54208 -0.54137 -0.54095 -0.53273 -0.52098 -0.49576 -0.49025 -0.44650 -0.43007 -0.42459 -0.41661 -0.41212 -0.40697 -0.40417 -0.39659 -0.39194 -0.38146 -0.37924 -0.36468 -0.36005 -0.34158 -0.33448 -0.33372 -0.32974 -0.32659 -0.32279 -0.00690 0.01706 0.01966 0.03025 0.06098 0.06714 0.07921 0.09584 0.10000 0.10856 0.12308 0.12491 0.13385 0.14174 0.14512 0.15046 0.15290 0.15982 0.16898 0.17259 0.17631 0.18301 0.18817 0.19200 0.20110 0.20186 0.21313 0.21912 0.22130 0.23533 0.23697 0.24593 0.25318 0.25642 0.26013 0.26590 0.27219 0.27464 0.28240 0.28768 0.29537 0.30112 0.30415 0.30797 0.31290 0.32190 0.32867 0.33477 0.33859 0.35173 0.35532 0.37287 0.37707 0.39632 0.40215 0.40815 0.41935 0.44186 0.48455 0.49509 0.49796 0.50372 0.50867 0.51598 0.52052 0.53405 0.53705 0.55110 0.56731 0.57590 0.58610 0.59919 0.61819 0.63334 0.65625 0.66605 0.68825 0.69394 0.72395 0.77725 0.93166 0.93898 0.94949 0.96332 0.96723 0.96845 0.97705 0.98254 0.99778 1.00376 1.01288 1.01572 1.03190 1.05026 1.05681 1.07179 1.08244 1.09878 1.10513 1.11828 1.13009 1.16208 1.18835 1.20649 1.22599 1.24832 1.25300 1.27455 1.29396 1.30267 1.31654 1.32390 1.33627 1.34910 1.35632 1.36734 1.36882 1.37630 1.38523 1.39034 1.40103 1.41377 1.41539 1.42920 1.44403 1.44835 1.47888 1.49424 1.50541 1.51824 1.52380 1.54010 1.56282 1.57596 1.59549 1.60215 1.60968 1.62566 1.64401 1.66086 1.66968 1.69496 1.71661 1.73822 1.76631 1.78932 1.83434 1.86955 1.91062 1.96039 1.98377 2.00633 2.01417 2.02507 2.03566 2.04615 2.08715 2.09693 2.13654 2.19749 2.25365 2.26299 2.27794 2.30094 2.32292 2.36185 2.37806 2.39506 2.46864 2.51464 2.57051 2.59869 2.60883 2.61442 2.63175 2.65722 2.70635 2.72478 2.74546 2.75318 2.78936 2.84727 2.85517 2.86670 3.08123 3.08529 3.08934 3.10483 3.10541 3.11370 3.12926 3.14575 3.15264 3.16874 3.17905 3.20695 3.23065 3.27793 3.29172 3.30093 3.31049 3.32079 3.33109 3.33679 3.50725 3.53207 3.66544 3.68038 3.68860 3.72520 3.73671 3.78754 3.80886 3.81150 3.82750 3.84225 3.84921 3.85722 3.87332 3.88260 3.89085 3.90166 3.91226 3.91938 3.93202 3.94891 3.96970 3.97749 4.10379 4.22577 4.24620 4.38432 4.64468 4.66655 4.96878 4.98524 4.99332 4.99845 5.01853 5.08203 5.17154 5.34356 5.36915 5.38498 5.39429 5.39735 5.42098 5.59352 5.62298 5.63793 5.64266 5.65498 5.70191 5.73653 5.77536 6.32238 6.34071 6.35789 6.39375 6.42294 6.45825 6.48788 6.59323 6.63719 14.55950 49.86289 49.87256 49.88013 49.89481 49.92299 49.94623 49.99857 66.83466 66.84873 66.86272 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.753033 0.521107 0.558884 0.435393 -0.685583 0.337438 -0.873079 0.502132 0.322292 0.484390 -0.749556 0.336977 -0.653510 0.327842 0.326058 -0.720747 0.308820 0.435889 -0.718309 0.387264 0.317213 0.885701 -0.453677 -0.427067 -0.452839 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.829091 -0.025853 -0.388689 0.022814 0.000390 0.023962 -0.013833 0.885701 -0.453677 -0.427067 -0.452839 -0.00000 -1.28898108e+00 -2.46915743e-01 2.23076625e+00 9.57140613e+01 6.10444289e-01 9.51968977e+01 1.87761893e+00 5.00705177e-02 8.81082242e+01 -11.8190 -0.0009 0.0008 0.0010 1.9979 16.1664 19.7399 31.8310 35.4677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9570 31.5154 35.3620 38.4020 50.5743 54.1152 65.5230 75.2978 93.7834 105.7646 113.0812 156.1799 168.5914 191.7324 218.2500 228.5750 248.1264 255.1771 269.4019 273.0517 275.4096 306.7508 322.6435 333.2170 345.4546 365.1119 384.2295 398.3581 412.1087 468.6163 502.5249 514.0767 520.2644 541.7350 577.1959 643.8265 742.9007 784.1569 806.6519 839.1271 910.7258 933.1593 953.9285 968.1391 986.6975 1020.1451 1257.5697 1349.8384 1589.6650 1604.3472 1610.0404 1626.9989 1636.5499 1727.7637 1736.8451 2509.4734 2601.3092 2809.5726 3313.1306 3333.5648 3378.2464 3479.3103 3636.8147 3775.1704 3814.8779 3820.6604 3826.1639 3829.3548 3852.3564 6.1767 5.3503 5.7247 4.9988 6.2228 10.4489 7.4850 5.4362 6.2262 3.6887 1.1935 6.4785 6.4375 6.3576 5.8859 5.1354 3.9036 1.2842 1.0917 1.5293 2.3489 4.7674 1.4288 1.1305 1.1880 3.1879 2.7942 1.4492 1.1757 1.1244 9.5689 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-0.000000500 0.000004741 0.000009165 -0.000007826 0.000000581 -0.000007942 0.000001378 -0.000002570 -0.000001247 0.000001265 0.000002715 0.000012067 0.000007674 -0.000000899 -0.000001629 0.000003855 0.000000417 -0.000006987 0.000001392 -0.000003963 -0.000007039 -0.000001234 -0.000006005 0.000002055 0.000004736 -0.000004612 0.000000704 0.000003471 -0.000002434 0.000001126 -0.000001197 -0.000006298 -0.000004899 0.000000230 0.000006783 0.000003459 -0.000001772 0.000004274 0.000010931 0.000001016 -0.000002996 -0.000007089 -0.000000473 0.000003440 -0.000003089 -0.000003435 0.000001779 -0.000010244 -0.000004153 -0.000010072 0.000007773 -0.000005803 -0.000001886 0.000002669 0.000001884 0.000007006 -0.000004536 -0.000000080 0.000009899 0.000000107 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6103,.8648,.8621;2.418,.2646,.7001;1.5901,1.6049,.1501;2.9091,-1.5991,.2561;-1.1887,3.1815,-1.0154;-1.5528,2.2985,-.8227;-.3641,-.6956,.4694;.7821,.2698,.7217;-1.4686,3.7356,-.2758;-.9139,-.8413,1.2736;3.5057,-.8242,.3975;4.0292,-1.035,1.1816;-1.9211,-1.0145,2.6968;-2.1723,-1.9379,2.8303;-2.7496,-.5643,2.4848;1.4933,2.7396,-.8735;1.7637,2.4037,-1.7381;.5267,2.9335,-.9577;1.5445,-2.6894,.0443;.8133,-2.0495,.1853;1.4564,-2.9686,-.8757;-1.1678,-.4762,-.7168;-2.1021,.6011,-.5143;-.3144,-.1323,-1.7866;-1.9202,-1.6253,-1.0607; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6103,.8648,.8621;2.418,.2646,.7001;1.5901,1.6049,.1501;2.9091,-1.5991,.2561;-1.1887,3.1815,-1.0153;-1.5528,2.2985,-.8227;-.3641,-.6956,.4694;.7821,.2698,.7217;-1.4686,3.7356,-.2758;-.9139,-.8413,1.2736;3.5057,-.8242,.3975;4.0292,-1.035,1.1816;-1.9211,-1.0145,2.6968;-2.1723,-1.9379,2.8303;-2.7496,-.5643,2.4848;1.4933,2.7396,-.8735;1.7637,2.4037,-1.7381;.5267,2.9335,-.9577;1.5445,-2.6894,.0443;.8133,-2.0495,.1853;1.4564,-2.9686,-.8757;-1.1678,-.4762,-.7168;-2.1021,.6011,-.5143;-.3144,-.1323,-1.7866;-1.9202,-1.6253,-1.0607; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF170 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 790.3122691252 25 25 25 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) -0.0242023772 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019275 0.000000 1.027144 1.668569 0.000000 2.850450 1.977828 3.466466 0.000000 4.089806 4.945663 3.400884 6.423637 0.000000 3.859944 4.714117 3.362320 6.021933 0.974334 0.000000 2.547060 2.952262 3.035301 3.402367 4.232758 3.470874 0.000000 1.029407 1.636123 1.661913 2.869494 3.921656 3.457218 1.519707 0.000000 4.360717 5.301495 3.751942 6.921443 0.965568 1.539960 4.627159 4.251141 0.000000 3.074378 3.557267 3.676411 4.028101 4.636551 3.828957 0.985059 2.101330 4.863746 0.000000 2.580971 1.568521 3.103451 0.988104 6.330896 6.068698 3.872681 2.953028 6.781557 4.505706 0.000000 3.092340 2.125279 3.739261 1.558626 7.059207 6.803539 4.463646 3.529594 7.423516 4.947829 0.965988 0.000000 4.400993 4.944858 5.067069 5.443401 5.650008 4.847519 2.736333 3.585772 5.621746 1.752126 5.896941 6.140316 0.000000 5.102636 5.519089 5.821518 5.706347 6.478012 5.628088 3.222853 4.248349 6.506261 2.282388 6.276839 6.480177 0.966264 0.000000 4.866659 5.529684 5.384152 6.169279 5.358926 4.535136 3.125692 4.034505 5.267871 2.216652 6.599559 6.919061 0.966471 1.529589 0.000000 2.557543 3.075202 1.531301 4.701611 2.721888 3.078277 4.129679 3.024990 3.181516 4.819529 4.285634 4.990194 6.204731 7.002432 6.340061 0.000000 3.025416 3.308880 2.057635 4.616426 3.137552 3.442104 4.359644 3.401175 3.789486 5.174012 4.244467 5.047967 6.703041 7.430499 6.856553 0.966237 0.000000 2.960622 3.667155 2.030588 5.262444 1.734227 2.178442 4.000025 3.159221 2.256030 4.615504 4.983139 5.709014 5.910452 6.735258 5.900781 0.989436 1.555599 0.000000 3.647697 3.149544 4.295816 1.759522 6.562080 5.934980 2.792644 3.130052 7.103654 3.312228 2.729502 3.194443 4.674639 4.705461 5.377018 5.506319 5.400454 5.801425 0.000000 3.096246 2.862809 3.736212 2.144865 5.728301 5.051716 1.816649 2.380784 6.235983 2.372292 2.965748 3.516262 3.854408 3.990290 4.493171 4.951738 4.943102 5.120436 0.981817 0.000000 4.211732 3.723135 4.688999 2.295000 6.696250 6.066304 3.207781 3.673370 7.339044 3.842309 3.227909 3.819784 5.290465 5.288080 5.896129 5.708372 5.449776 5.975395 0.965405 1.543965 0.000000 3.465352 3.926100 3.562006 4.339190 3.669876 2.803236 1.449437 2.535261 4.245442 2.039455 4.817106 5.561002 3.536936 3.965784 3.572137 4.176985 4.234418 3.815062 3.582464 2.685866 3.622651 0.000000 3.968102 4.692498 3.883448 5.526917 2.782740 1.810516 2.381079 3.155292 3.206732 2.586275 5.857547 6.568555 3.599169 4.199737 3.282064 4.198712 4.437509 3.542168 4.943396 4.001864 5.053324 1.440303 0.000000 3.422582 3.715791 3.224192 4.088411 3.512871 2.893301 2.325719 2.766822 4.309873 3.197940 4.454497 5.337762 4.843608 5.294095 4.935745 3.514168 3.279024 3.285286 3.653264 2.972502 3.465553 1.411010 2.313521 0.000000 4.728886 5.049038 4.921619 5.005736 4.862345 3.948136 2.372077 3.751104 5.436833 2.660115 5.675326 6.385315 3.806817 3.911629 3.792640 5.544368 5.501204 5.174971 3.789142 3.033910 3.638695 1.415984 2.299677 2.309714 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8939,-1.4346,1.1544;-1.8321,-1.5921,.7885;-.249,-2.1168,.7376;-3.2575,-.7202,-.2696;3.0792,-1.6575,.2102;2.7534,-.7466,.0943;-.3061,.8825,.2751;-.6158,-.4985,.8287;3.4597,-1.6774,1.0975;-.177,1.5504,.9875;-3.251,-1.6278,.1209;-3.9569,-1.6356,.7802;.1299,2.6957,2.2775;-.2914,3.545,2.091;1.0779,2.88,2.2409;.7729,-3.1022,.1633;.5651,-3.2602,-.767;1.6335,-2.614,.1609;-2.8727,.9043,-.8253;-1.9617,.9776,-.4666;-2.765,.9321,-1.7843;.7085,.9718,-.7562;2.0295,.8886,-.1883;.5396,-.1035,-1.6541;.6318,2.1965,-1.4629; 0.6145947 0.5776336 0.4114224 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= 326 RedAO= T EigKep= 1.36D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071350469625 -860.071350469622 0.000000000003 -860.071350470 2 8.572609721779e+02 -3.621124908969e+03 1.113492214177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT125.300S Tue Apr 25 06:58:04 2023 -24.64164 -24.63638 -24.63405 -19.17286 -19.14092 -19.13578 -19.13525 -19.13255 -19.12692 -19.11883 -6.85011 -1.19177 -1.14930 -1.14606 -1.07753 -1.03016 -1.02871 -1.02458 -1.01370 -1.01288 -0.99909 -0.57672 -0.57203 -0.56857 -0.54439 -0.54208 -0.54137 -0.54095 -0.53273 -0.52098 -0.49576 -0.49025 -0.44650 -0.43007 -0.42459 -0.41661 -0.41212 -0.40697 -0.40417 -0.39659 -0.39194 -0.38146 -0.37924 -0.36468 -0.36005 -0.34158 -0.33448 -0.33372 -0.32974 -0.32659 -0.32279 -0.00690 0.01706 0.01966 0.03025 0.06098 0.06714 0.07921 0.09584 0.10000 0.10856 0.12308 0.12491 0.13385 0.14174 0.14512 0.15046 0.15290 0.15982 0.16898 0.17259 0.17631 0.18301 0.18817 0.19200 0.20110 0.20186 0.21313 0.21912 0.22130 0.23533 0.23697 0.24593 0.25318 0.25642 0.26013 0.26590 0.27219 0.27464 0.28240 0.28768 0.29537 0.30112 0.30415 0.30797 0.31290 0.32190 0.32867 0.33477 0.33859 0.35173 0.35532 0.37287 0.37707 0.39632 0.40215 0.40815 0.41935 0.44186 0.48455 0.49509 0.49796 0.50372 0.50867 0.51598 0.52052 0.53405 0.53705 0.55110 0.56731 0.57590 0.58610 0.59919 0.61819 0.63334 0.65625 0.66605 0.68825 0.69394 0.72395 0.77725 0.93166 0.93898 0.94949 0.96332 0.96723 0.96845 0.97705 0.98254 0.99778 1.00376 1.01288 1.01572 1.03190 1.05026 1.05681 1.07179 1.08244 1.09878 1.10513 1.11828 1.13009 1.16208 1.18835 1.20649 1.22599 1.24832 1.25300 1.27455 1.29396 1.30267 1.31654 1.32390 1.33627 1.34911 1.35632 1.36734 1.36882 1.37630 1.38523 1.39034 1.40103 1.41377 1.41539 1.42920 1.44403 1.44835 1.47888 1.49424 1.50541 1.51824 1.52380 1.54010 1.56282 1.57596 1.59549 1.60215 1.60968 1.62566 1.64401 1.66086 1.66968 1.69496 1.71661 1.73822 1.76631 1.78932 1.83434 1.86955 1.91062 1.96039 1.98377 2.00633 2.01417 2.02507 2.03566 2.04615 2.08715 2.09693 2.13654 2.19749 2.25365 2.26299 2.27794 2.30094 2.32292 2.36185 2.37806 2.39506 2.46864 2.51464 2.57051 2.59869 2.60883 2.61442 2.63175 2.65722 2.70635 2.72478 2.74546 2.75318 2.78936 2.84727 2.85517 2.86670 3.08123 3.08529 3.08934 3.10483 3.10541 3.11370 3.12926 3.14575 3.15264 3.16874 3.17905 3.20695 3.23065 3.27793 3.29172 3.30093 3.31049 3.32079 3.33109 3.33679 3.50725 3.53207 3.66543 3.68038 3.68860 3.72520 3.73671 3.78754 3.80885 3.81150 3.82750 3.84225 3.84921 3.85722 3.87332 3.88260 3.89085 3.90166 3.91226 3.91938 3.93202 3.94891 3.96970 3.97749 4.10379 4.22577 4.24620 4.38432 4.64468 4.66655 4.96878 4.98524 4.99332 4.99845 5.01853 5.08203 5.17154 5.34356 5.36915 5.38498 5.39429 5.39735 5.42098 5.59352 5.62298 5.63793 5.64266 5.65498 5.70191 5.73653 5.77536 6.32238 6.34071 6.35789 6.39375 6.42294 6.45825 6.48788 6.59323 6.63719 14.55950 49.86289 49.87256 49.88013 49.89481 49.92298 49.94623 49.99857 66.83466 66.84873 66.86272 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.753033 0.521107 0.558884 0.435393 -0.685583 0.337438 -0.873077 0.502132 0.322292 0.484389 -0.749556 0.336977 -0.653510 0.327842 0.326058 -0.720748 0.308820 0.435889 -0.718310 0.387264 0.317213 0.885701 -0.453677 -0.427067 -0.452839 -0.00000 -3.2763 -0.6276 5.6700 6.5785 -61.8978 -62.3683 -69.0652 3.0541 8.9703 10.7486 2.5460 2.0755 -4.6214 3.0541 8.9703 10.7486 -29.4507 67.0518 -8.9750 1.0931 -15.8074 47.5254 -3.6253 -1.6339 33.7859 14.2521 -1315.7362 -1188.8314 -591.9724 103.1073 15.6939 28.0292 217.9098 58.4703 -1.2412 -486.4507 -243.1057 -262.9878 -68.6146 12.2344 -7.2061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF170water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0713505 RMSD=8.445e-09 Dipole=1.0998541,0.1287284,2.3393393 Quadrupole=4.2213064,-1.8793663,-2.34194,-3.3979872,-9.6340732,-2.1449165 PG=C01 [X(B1F3H14O7)] 0 1.6102904183 0.8648081058 0.862123196 0 2.4180471444 0.2646494266 0.7000752147 0 1.5900876045 1.6048592939 0.1501256529 0 2.9091476578 -1.5990820343 0.2560847086 0 -1.1887484327 3.1814842425 -1.0153504541 0 -1.5527877538 2.2984818694 -0.8227155646 0 -0.3641318035 -0.6956123391 0.469361472 0 0.7820755456 0.269808736 0.7217115023 0 -1.4686220822 3.735580479 -0.2757769054 0 -0.913934444 -0.841285798 1.2736235576 0 3.5057471907 -0.8242224045 0.3975448862 0 4.029244576 -1.0349801133 1.1815506827 0 -1.9211333212 -1.0144605665 2.6968259909 0 -2.1722890999 -1.9379165806 2.830300037 0 -2.7496452208 -0.5642579467 2.4848079777 0 1.4932893337 2.739648611 -0.8734780897 0 1.7636861858 2.4037119194 -1.7381435289 0 0.5266823349 2.9334549463 -0.9577061257 0 1.5445117528 -2.6894103171 0.0442615835 0 0.813314677 -2.0495445773 0.1852810404 0 1.456374092 -2.9686034038 -0.8756780162 0 -1.1677622423 -0.4761640842 -0.7167620653 0 -2.1020930234 0.6011011419 -0.514284893 0 -0.3143934998 -0.1322766794 -1.7865524022 0 -1.9202293389 -1.6253108875 -1.0606616192 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6103,.8648,.8621;2.418,.2646,.7001;1.5901,1.6049,.1501;2.9091,-1.5991,.2561;-1.1887,3.1815,-1.0153;-1.5528,2.2985,-.8227;-.3641,-.6956,.4694;.7821,.2698,.7217;-1.4686,3.7356,-.2758;-.9139,-.8413,1.2736;3.5057,-.8242,.3975;4.0292,-1.035,1.1816;-1.9211,-1.0145,2.6968;-2.1723,-1.9379,2.8303;-2.7496,-.5643,2.4848;1.4933,2.7396,-.8735;1.7637,2.4037,-1.7381;.5267,2.9335,-.9577;1.5445,-2.6894,.0443;.8133,-2.0495,.1853;1.4564,-2.9686,-.8757;-1.1678,-.4762,-.7168;-2.1021,.6011,-.5143;-.3144,-.1323,-1.7866;-1.9202,-1.6253,-1.0607; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF170 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 790.3122691252 25 25 25 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) -0.0242023772 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019275 0.000000 1.027144 1.668569 0.000000 2.850450 1.977828 3.466466 0.000000 4.089806 4.945663 3.400884 6.423637 0.000000 3.859944 4.714117 3.362320 6.021933 0.974334 0.000000 2.547060 2.952262 3.035301 3.402367 4.232758 3.470874 0.000000 1.029407 1.636123 1.661913 2.869494 3.921656 3.457218 1.519707 0.000000 4.360717 5.301495 3.751942 6.921443 0.965568 1.539960 4.627159 4.251141 0.000000 3.074378 3.557267 3.676411 4.028101 4.636551 3.828957 0.985059 2.101330 4.863746 0.000000 2.580971 1.568521 3.103451 0.988104 6.330896 6.068698 3.872681 2.953028 6.781557 4.505706 0.000000 3.092340 2.125279 3.739261 1.558626 7.059207 6.803539 4.463646 3.529594 7.423516 4.947829 0.965988 0.000000 4.400993 4.944858 5.067069 5.443401 5.650008 4.847519 2.736333 3.585772 5.621746 1.752126 5.896941 6.140316 0.000000 5.102636 5.519089 5.821518 5.706347 6.478012 5.628088 3.222853 4.248349 6.506261 2.282388 6.276839 6.480177 0.966264 0.000000 4.866659 5.529684 5.384152 6.169279 5.358926 4.535136 3.125692 4.034505 5.267871 2.216652 6.599559 6.919061 0.966471 1.529589 0.000000 2.557543 3.075202 1.531301 4.701611 2.721888 3.078277 4.129679 3.024990 3.181516 4.819529 4.285634 4.990194 6.204731 7.002432 6.340061 0.000000 3.025416 3.308880 2.057635 4.616426 3.137552 3.442104 4.359644 3.401175 3.789486 5.174012 4.244467 5.047967 6.703041 7.430499 6.856553 0.966237 0.000000 2.960622 3.667155 2.030588 5.262444 1.734227 2.178442 4.000025 3.159221 2.256030 4.615504 4.983139 5.709014 5.910452 6.735258 5.900781 0.989436 1.555599 0.000000 3.647697 3.149544 4.295816 1.759522 6.562080 5.934980 2.792644 3.130052 7.103654 3.312228 2.729502 3.194443 4.674639 4.705461 5.377018 5.506319 5.400454 5.801425 0.000000 3.096246 2.862809 3.736212 2.144865 5.728301 5.051716 1.816649 2.380784 6.235983 2.372292 2.965748 3.516262 3.854408 3.990290 4.493171 4.951738 4.943102 5.120436 0.981817 0.000000 4.211732 3.723135 4.688999 2.295000 6.696250 6.066304 3.207781 3.673370 7.339044 3.842309 3.227909 3.819784 5.290465 5.288080 5.896129 5.708372 5.449776 5.975395 0.965405 1.543965 0.000000 3.465352 3.926100 3.562006 4.339190 3.669876 2.803236 1.449437 2.535261 4.245442 2.039455 4.817106 5.561002 3.536936 3.965784 3.572137 4.176985 4.234418 3.815062 3.582464 2.685866 3.622651 0.000000 3.968102 4.692498 3.883448 5.526917 2.782740 1.810516 2.381079 3.155292 3.206732 2.586275 5.857547 6.568555 3.599169 4.199737 3.282064 4.198712 4.437509 3.542168 4.943396 4.001864 5.053324 1.440303 0.000000 3.422582 3.715791 3.224192 4.088411 3.512871 2.893301 2.325719 2.766822 4.309873 3.197940 4.454497 5.337762 4.843608 5.294095 4.935745 3.514168 3.279024 3.285286 3.653264 2.972502 3.465553 1.411010 2.313521 0.000000 4.728886 5.049038 4.921619 5.005736 4.862345 3.948136 2.372077 3.751104 5.436833 2.660115 5.675326 6.385315 3.806817 3.911629 3.792640 5.544368 5.501204 5.174971 3.789142 3.033910 3.638695 1.415984 2.299677 2.309714 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8939,-1.4346,1.1544;-1.8321,-1.5921,.7885;-.249,-2.1168,.7376;-3.2575,-.7202,-.2696;3.0792,-1.6575,.2102;2.7534,-.7466,.0943;-.3061,.8825,.2751;-.6158,-.4985,.8287;3.4597,-1.6774,1.0975;-.177,1.5504,.9875;-3.251,-1.6278,.1209;-3.9569,-1.6356,.7802;.1299,2.6957,2.2775;-.2914,3.545,2.091;1.0779,2.88,2.2409;.7729,-3.1022,.1633;.5651,-3.2602,-.767;1.6335,-2.614,.1609;-2.8727,.9043,-.8253;-1.9617,.9776,-.4666;-2.765,.9321,-1.7843;.7085,.9718,-.7562;2.0295,.8886,-.1883;.5396,-.1035,-1.6541;.6318,2.1965,-1.4629; 0.6145947 0.5776336 0.4114224 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= 326 RedAO= T EigKep= 1.36D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071350469624 -860.071350469631 -0.000000000007 -860.071350470 2 8.572609721779e+02 -3.621124908969e+03 1.113492214177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7434 160.12 0.0079 0.000 51 52 0.69679 -859.786786267 2 Singlet-A 7.8626 157.69 0.0517 0.000 48 52 -0.10179 50 52 0.64608 50 54 -0.21372 3 Singlet-A 7.9335 156.28 0.0820 0.000 48 52 0.59763 48 53 0.23774 49 52 -0.21156 4 Singlet-A 7.9748 155.47 0.0580 0.000 48 52 0.20829 49 52 0.59533 49 53 -0.14590 49 54 0.24147 5 Singlet-A 8.1502 152.12 0.0768 0.000 46 54 0.11343 47 52 0.63817 47 53 -0.19028 6 Singlet-A 8.3393 148.67 0.0330 0.000 46 52 0.62456 46 53 -0.16661 47 54 0.17030 7 Singlet-A 8.5034 145.80 0.0011 0.000 46 52 0.10512 51 53 0.65854 51 54 0.18383 8 Singlet-A 8.6051 144.08 0.0085 0.000 50 52 -0.15555 50 53 -0.26017 50 54 -0.20934 51 53 -0.13758 51 54 0.56626 9 Singlet-A 8.6441 143.43 0.0177 0.000 45 52 -0.11519 50 52 0.18358 50 53 0.26881 50 54 0.47881 51 53 -0.13384 51 54 0.32556 10 Singlet-A 8.6922 142.64 0.0751 0.000 45 52 0.42510 48 52 0.17251 48 53 -0.38146 49 52 -0.15048 49 53 -0.10554 49 54 0.24439 50 53 0.11686 11 Singlet-A 8.7138 142.29 0.0078 0.000 45 52 0.15973 48 52 0.13862 48 53 -0.16897 49 52 0.24712 49 53 0.42007 49 54 -0.39054 12 Singlet-A 8.7946 140.98 0.0066 0.000 45 52 -0.18121 50 53 0.52949 50 54 -0.36228 13 Singlet-A 8.8429 140.21 0.0131 0.000 44 52 -0.16113 47 52 0.17563 47 53 0.28426 48 53 0.12544 49 53 0.39380 49 54 0.34115 49 57 -0.10704 50 53 0.10033 14 Singlet-A 8.8644 139.87 0.0194 0.000 45 52 0.41971 48 52 -0.14587 48 53 0.43388 50 53 0.14603 51 55 -0.23052 15 Singlet-A 8.8845 139.55 0.0046 0.000 45 52 0.19421 47 53 0.15370 49 53 -0.12870 49 54 -0.11558 50 55 0.10134 51 55 0.60610 16 Singlet-A 8.8967 139.36 0.0075 0.000 44 52 0.50062 47 53 -0.28949 49 53 0.27156 49 54 0.20187 17 Singlet-A 8.9072 139.20 0.0070 0.000 44 52 0.44131 45 52 -0.10280 47 52 0.13637 47 53 0.42371 49 53 -0.11340 51 55 -0.18532 18 Singlet-A 8.9591 138.39 0.0078 0.000 46 52 -0.24744 46 53 -0.19926 47 54 0.55884 47 56 -0.11410 50 55 0.12522 19 Singlet-A 8.9908 137.90 0.0033 0.000 48 54 0.69179 20 Singlet-A 9.0661 136.76 0.0101 0.000 47 54 -0.17597 50 55 0.65118 50 56 0.11643 PT3990.200S Tue Apr 25 07:06:28 2023 -24.64164 -24.63638 -24.63405 -19.17286 -19.14092 -19.13578 -19.13525 -19.13255 -19.12692 -19.11883 -6.85011 -1.19177 -1.14930 -1.14606 -1.07753 -1.03016 -1.02871 -1.02458 -1.01370 -1.01288 -0.99909 -0.57672 -0.57203 -0.56857 -0.54439 -0.54208 -0.54137 -0.54095 -0.53273 -0.52098 -0.49576 -0.49025 -0.44650 -0.43007 -0.42459 -0.41661 -0.41212 -0.40697 -0.40417 -0.39659 -0.39194 -0.38146 -0.37924 -0.36468 -0.36005 -0.34158 -0.33448 -0.33372 -0.32974 -0.32659 -0.32279 -0.00690 0.01706 0.01966 0.03025 0.06098 0.06714 0.07921 0.09584 0.10000 0.10856 0.12308 0.12491 0.13385 0.14174 0.14512 0.15046 0.15290 0.15982 0.16898 0.17259 0.17631 0.18301 0.18817 0.19200 0.20110 0.20186 0.21313 0.21912 0.22130 0.23533 0.23697 0.24593 0.25318 0.25642 0.26013 0.26590 0.27219 0.27464 0.28240 0.28768 0.29537 0.30112 0.30415 0.30797 0.31290 0.32190 0.32867 0.33477 0.33859 0.35173 0.35532 0.37287 0.37707 0.39632 0.40215 0.40815 0.41935 0.44186 0.48455 0.49509 0.49796 0.50372 0.50867 0.51598 0.52052 0.53405 0.53705 0.55110 0.56731 0.57590 0.58610 0.59919 0.61819 0.63334 0.65625 0.66605 0.68825 0.69394 0.72395 0.77725 0.93166 0.93898 0.94949 0.96332 0.96723 0.96845 0.97705 0.98254 0.99778 1.00376 1.01288 1.01572 1.03190 1.05026 1.05681 1.07179 1.08244 1.09878 1.10513 1.11828 1.13009 1.16208 1.18835 1.20649 1.22599 1.24832 1.25300 1.27455 1.29396 1.30267 1.31654 1.32390 1.33627 1.34911 1.35632 1.36734 1.36882 1.37630 1.38523 1.39034 1.40103 1.41377 1.41539 1.42920 1.44403 1.44835 1.47888 1.49424 1.50541 1.51824 1.52380 1.54010 1.56282 1.57596 1.59549 1.60215 1.60968 1.62566 1.64401 1.66086 1.66968 1.69496 1.71661 1.73822 1.76631 1.78932 1.83434 1.86955 1.91062 1.96039 1.98377 2.00633 2.01417 2.02507 2.03566 2.04615 2.08715 2.09693 2.13654 2.19749 2.25365 2.26299 2.27794 2.30094 2.32292 2.36185 2.37806 2.39506 2.46864 2.51464 2.57051 2.59869 2.60883 2.61442 2.63175 2.65722 2.70635 2.72478 2.74546 2.75318 2.78936 2.84727 2.85517 2.86670 3.08123 3.08529 3.08934 3.10483 3.10541 3.11370 3.12926 3.14575 3.15264 3.16874 3.17905 3.20695 3.23065 3.27793 3.29172 3.30093 3.31049 3.32079 3.33109 3.33679 3.50725 3.53207 3.66543 3.68038 3.68860 3.72520 3.73671 3.78754 3.80885 3.81150 3.82750 3.84225 3.84921 3.85722 3.87332 3.88260 3.89085 3.90166 3.91226 3.91938 3.93202 3.94891 3.96970 3.97749 4.10379 4.22577 4.24620 4.38432 4.64468 4.66655 4.96878 4.98524 4.99332 4.99845 5.01853 5.08203 5.17154 5.34356 5.36915 5.38498 5.39429 5.39735 5.42098 5.59352 5.62298 5.63793 5.64266 5.65498 5.70191 5.73653 5.77536 6.32238 6.34071 6.35789 6.39375 6.42294 6.45825 6.48788 6.59323 6.63719 14.55950 49.86289 49.87256 49.88013 49.89481 49.92298 49.94623 49.99857 66.83466 66.84873 66.86272 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.753033 0.521107 0.558884 0.435393 -0.685583 0.337438 -0.873077 0.502132 0.322292 0.484389 -0.749556 0.336977 -0.653510 0.327842 0.326058 -0.720748 0.308820 0.435889 -0.718310 0.387264 0.317213 0.885701 -0.453677 -0.427067 -0.452839 -0.00000 -3.2763 -0.6276 5.6700 6.5785 -61.8978 -62.3683 -69.0652 3.0541 8.9703 10.7486 2.5460 2.0755 -4.6214 3.0541 8.9703 10.7486 -29.4507 67.0518 -8.9750 1.0931 -15.8074 47.5254 -3.6253 -1.6339 33.7859 14.2521 -1315.7362 -1188.8314 -591.9724 103.1073 15.6939 28.0292 217.9098 58.4703 -1.2412 -486.4507 -243.1057 -262.9878 -68.6146 12.2344 -7.2061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF170 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0713505 RMSD=8.445e-09 PG=C01 [X(B1F3H14O7)] 0 1.6102904183 0.8648081058 0.862123196 0 2.4180471444 0.2646494266 0.7000752147 0 1.5900876045 1.6048592939 0.1501256529 0 2.9091476578 -1.5990820343 0.2560847086 0 -1.1887484327 3.1814842425 -1.0153504541 0 -1.5527877538 2.2984818694 -0.8227155646 0 -0.3641318035 -0.6956123391 0.469361472 0 0.7820755456 0.269808736 0.7217115023 0 -1.4686220822 3.735580479 -0.2757769054 0 -0.913934444 -0.841285798 1.2736235576 0 3.5057471907 -0.8242224045 0.3975448862 0 4.029244576 -1.0349801133 1.1815506827 0 -1.9211333212 -1.0144605665 2.6968259909 0 -2.1722890999 -1.9379165806 2.830300037 0 -2.7496452208 -0.5642579467 2.4848079777 0 1.4932893337 2.739648611 -0.8734780897 0 1.7636861858 2.4037119194 -1.7381435289 0 0.5266823349 2.9334549463 -0.9577061257 0 1.5445117528 -2.6894103171 0.0442615835 0 0.813314677 -2.0495445773 0.1852810404 0 1.456374092 -2.9686034038 -0.8756780162 0 -1.1677622423 -0.4761640842 -0.7167620653 0 -2.1020930234 0.6011011419 -0.514284893 0 -0.3143934998 -0.1322766794 -1.7865524022 0 -1.9202293389 -1.6253108875 -1.0606616192 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6103,.8648,.8621;2.418,.2646,.7001;1.5901,1.6049,.1501;2.9091,-1.5991,.2561;-1.1887,3.1815,-1.0153;-1.5528,2.2985,-.8227;-.3641,-.6956,.4694;.7821,.2698,.7217;-1.4686,3.7356,-.2758;-.9139,-.8413,1.2736;3.5057,-.8242,.3975;4.0292,-1.035,1.1816;-1.9211,-1.0145,2.6968;-2.1723,-1.9379,2.8303;-2.7496,-.5643,2.4848;1.4933,2.7396,-.8735;1.7637,2.4037,-1.7381;.5267,2.9335,-.9577;1.5445,-2.6894,.0443;.8133,-2.0495,.1853;1.4564,-2.9686,-.8757;-1.1678,-.4762,-.7168;-2.1021,.6011,-.5143;-.3144,-.1323,-1.7866;-1.9202,-1.6253,-1.0607; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF170 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 790.3122691252 25 25 25 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) -0.0242023772 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019275 0.000000 1.027144 1.668569 0.000000 2.850450 1.977828 3.466466 0.000000 4.089806 4.945663 3.400884 6.423637 0.000000 3.859944 4.714117 3.362320 6.021933 0.974334 0.000000 2.547060 2.952262 3.035301 3.402367 4.232758 3.470874 0.000000 1.029407 1.636123 1.661913 2.869494 3.921656 3.457218 1.519707 0.000000 4.360717 5.301495 3.751942 6.921443 0.965568 1.539960 4.627159 4.251141 0.000000 3.074378 3.557267 3.676411 4.028101 4.636551 3.828957 0.985059 2.101330 4.863746 0.000000 2.580971 1.568521 3.103451 0.988104 6.330896 6.068698 3.872681 2.953028 6.781557 4.505706 0.000000 3.092340 2.125279 3.739261 1.558626 7.059207 6.803539 4.463646 3.529594 7.423516 4.947829 0.965988 0.000000 4.400993 4.944858 5.067069 5.443401 5.650008 4.847519 2.736333 3.585772 5.621746 1.752126 5.896941 6.140316 0.000000 5.102636 5.519089 5.821518 5.706347 6.478012 5.628088 3.222853 4.248349 6.506261 2.282388 6.276839 6.480177 0.966264 0.000000 4.866659 5.529684 5.384152 6.169279 5.358926 4.535136 3.125692 4.034505 5.267871 2.216652 6.599559 6.919061 0.966471 1.529589 0.000000 2.557543 3.075202 1.531301 4.701611 2.721888 3.078277 4.129679 3.024990 3.181516 4.819529 4.285634 4.990194 6.204731 7.002432 6.340061 0.000000 3.025416 3.308880 2.057635 4.616426 3.137552 3.442104 4.359644 3.401175 3.789486 5.174012 4.244467 5.047967 6.703041 7.430499 6.856553 0.966237 0.000000 2.960622 3.667155 2.030588 5.262444 1.734227 2.178442 4.000025 3.159221 2.256030 4.615504 4.983139 5.709014 5.910452 6.735258 5.900781 0.989436 1.555599 0.000000 3.647697 3.149544 4.295816 1.759522 6.562080 5.934980 2.792644 3.130052 7.103654 3.312228 2.729502 3.194443 4.674639 4.705461 5.377018 5.506319 5.400454 5.801425 0.000000 3.096246 2.862809 3.736212 2.144865 5.728301 5.051716 1.816649 2.380784 6.235983 2.372292 2.965748 3.516262 3.854408 3.990290 4.493171 4.951738 4.943102 5.120436 0.981817 0.000000 4.211732 3.723135 4.688999 2.295000 6.696250 6.066304 3.207781 3.673370 7.339044 3.842309 3.227909 3.819784 5.290465 5.288080 5.896129 5.708372 5.449776 5.975395 0.965405 1.543965 0.000000 3.465352 3.926100 3.562006 4.339190 3.669876 2.803236 1.449437 2.535261 4.245442 2.039455 4.817106 5.561002 3.536936 3.965784 3.572137 4.176985 4.234418 3.815062 3.582464 2.685866 3.622651 0.000000 3.968102 4.692498 3.883448 5.526917 2.782740 1.810516 2.381079 3.155292 3.206732 2.586275 5.857547 6.568555 3.599169 4.199737 3.282064 4.198712 4.437509 3.542168 4.943396 4.001864 5.053324 1.440303 0.000000 3.422582 3.715791 3.224192 4.088411 3.512871 2.893301 2.325719 2.766822 4.309873 3.197940 4.454497 5.337762 4.843608 5.294095 4.935745 3.514168 3.279024 3.285286 3.653264 2.972502 3.465553 1.411010 2.313521 0.000000 4.728886 5.049038 4.921619 5.005736 4.862345 3.948136 2.372077 3.751104 5.436833 2.660115 5.675326 6.385315 3.806817 3.911629 3.792640 5.544368 5.501204 5.174971 3.789142 3.033910 3.638695 1.415984 2.299677 2.309714 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8939,-1.4346,1.1544;-1.8321,-1.5921,.7885;-.249,-2.1168,.7376;-3.2575,-.7202,-.2696;3.0792,-1.6575,.2102;2.7534,-.7466,.0943;-.3061,.8825,.2751;-.6158,-.4985,.8287;3.4597,-1.6774,1.0975;-.177,1.5504,.9875;-3.251,-1.6278,.1209;-3.9569,-1.6356,.7802;.1299,2.6957,2.2775;-.2914,3.545,2.091;1.0779,2.88,2.2409;.7729,-3.1022,.1633;.5651,-3.2602,-.767;1.6335,-2.614,.1609;-2.8727,.9043,-.8253;-1.9617,.9776,-.4666;-2.765,.9321,-1.7843;.7085,.9718,-.7562;2.0295,.8886,-.1883;.5396,-.1035,-1.6541;.6318,2.1965,-1.4629; 0.6145947 0.5776336 0.4114224 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= 555 RedAO= T EigKep= 3.30D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076688848285 -860.111546871620 -0.034858023335 -860.111704556526 -0.000157684906 -860.111861531854 -0.000156975327 -860.111870326089 -0.000008794235 -860.111871259101 -0.000000933012 -860.111871297398 -0.000000038297 -860.111871309129 -0.000000011732 -860.111871309201 -0.000000000071 -860.111871309197 0.000000000004 -860.111871309 10 8.571459053814e+02 -3.621372173788e+03 1.113814024954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1777.100S Tue Apr 25 07:10:12 2023 -24.63982 -24.63441 -24.63229 -19.17231 -19.14055 -19.13548 -19.13499 -19.13219 -19.12678 -19.11688 -6.83996 -1.18804 -1.14637 -1.14306 -1.07645 -1.02895 -1.02758 -1.02344 -1.01250 -1.01149 -0.99700 -0.57531 -0.57027 -0.56612 -0.54277 -0.54078 -0.54009 -0.53975 -0.53146 -0.51835 -0.49288 -0.48731 -0.44556 -0.42973 -0.42445 -0.41584 -0.41098 -0.40683 -0.40365 -0.39634 -0.39195 -0.38082 -0.37840 -0.36389 -0.35913 -0.34175 -0.33456 -0.33375 -0.32993 -0.32674 -0.32223 -0.00737 0.01648 0.01910 0.02955 0.05878 0.06498 0.07707 0.09430 0.09699 0.10574 0.12117 0.12334 0.13195 0.13955 0.14221 0.14849 0.15105 0.15728 0.16541 0.16853 0.17446 0.18079 0.18493 0.18939 0.19805 0.19944 0.21103 0.21420 0.21526 0.22998 0.23221 0.23661 0.24511 0.25005 0.25353 0.25813 0.26243 0.26791 0.27266 0.27686 0.28570 0.29109 0.29350 0.29749 0.30260 0.30759 0.31646 0.32431 0.32783 0.34250 0.34763 0.36025 0.36858 0.38269 0.38841 0.40148 0.40844 0.42254 0.43226 0.44572 0.45384 0.46027 0.47292 0.48731 0.48878 0.49136 0.50586 0.51524 0.52104 0.53336 0.54021 0.54601 0.55580 0.56725 0.56986 0.58726 0.59742 0.61016 0.62802 0.63926 0.65122 0.65623 0.66345 0.66990 0.67833 0.68820 0.68988 0.71036 0.71256 0.72319 0.73575 0.74330 0.74887 0.75545 0.78304 0.79597 0.79863 0.81068 0.81531 0.82312 0.82516 0.83773 0.85220 0.85279 0.87930 0.88640 0.89403 0.91077 0.92237 0.92273 0.93547 0.94444 0.96010 0.96487 0.98134 0.98389 0.99313 0.99947 1.00395 1.01724 1.02172 1.02994 1.04178 1.04522 1.05151 1.06067 1.06351 1.07908 1.08816 1.09759 1.10166 1.11338 1.12346 1.13030 1.13555 1.14537 1.15628 1.16753 1.17729 1.18670 1.19312 1.20688 1.21542 1.22538 1.23565 1.24509 1.24940 1.26146 1.27391 1.28020 1.28711 1.29754 1.30204 1.31132 1.31876 1.33473 1.34161 1.35036 1.35420 1.36963 1.37657 1.38325 1.39949 1.40709 1.41559 1.42442 1.43908 1.44617 1.45346 1.47317 1.47994 1.49532 1.50846 1.51681 1.52463 1.53097 1.55536 1.55855 1.56067 1.57338 1.59020 1.61063 1.61205 1.62082 1.63349 1.64012 1.64242 1.64732 1.68457 1.68612 1.69797 1.70832 1.72612 1.73105 1.75372 1.77191 1.79129 1.81065 1.84080 1.86001 1.86514 1.89462 1.90333 1.93916 1.95374 1.97599 1.99076 2.04388 2.07655 2.12983 2.13635 2.19793 2.21865 2.23156 2.23700 2.25589 2.29251 2.30266 2.32759 2.37752 2.38450 2.46863 2.54978 2.57038 2.61212 2.68888 2.70016 2.71081 2.72273 2.73054 2.74813 2.75422 2.77761 2.79230 2.80896 2.82057 2.83270 2.86196 2.87441 2.93944 2.96250 2.97930 3.08012 3.12645 3.13644 3.14889 3.15713 3.16326 3.19157 3.20356 3.23678 3.24001 3.24693 3.26058 3.28466 3.30887 3.32573 3.33843 3.35143 3.35879 3.37073 3.37958 3.38707 3.40868 3.43890 3.45030 3.46195 3.47189 3.47741 3.48947 3.50296 3.50600 3.51641 3.54627 3.57573 3.60043 3.62326 3.66230 3.67771 3.73473 3.75287 3.77483 3.81403 3.84765 3.86313 3.92882 3.98527 4.01654 4.01974 4.02738 4.03311 4.03789 4.04698 4.06039 4.10777 4.12707 4.19373 4.20357 4.21256 4.23440 4.24448 4.27536 4.30298 4.30822 4.31664 4.33048 4.36674 4.40421 4.43215 4.57362 4.61868 4.62670 4.63808 4.65032 4.65739 4.66559 4.67282 4.67840 4.69887 4.71774 4.74227 4.75491 4.76607 4.77551 4.78197 4.78557 4.83927 4.84518 4.86252 4.88485 4.90135 4.91309 4.91496 4.93278 4.96495 4.97147 4.99414 5.01634 5.04384 5.04547 5.05732 5.06952 5.07390 5.09508 5.09731 5.12489 5.13359 5.15746 5.15844 5.16924 5.17207 5.19645 5.21760 5.23524 5.27638 5.28083 5.28597 5.29127 5.32777 5.33100 5.35265 5.36578 5.37718 5.38784 5.39463 5.41065 5.42206 5.44659 5.44664 5.45705 5.46332 5.48175 5.50532 5.51964 5.53243 5.53809 5.56496 5.58940 5.59071 5.59485 5.60060 5.61111 5.63976 5.65777 5.67919 5.70019 5.72117 5.72777 5.76111 5.77167 5.79396 5.82833 5.84434 5.85338 5.90480 5.94284 5.96116 5.97694 6.12444 6.39534 6.44075 6.49056 6.50477 6.52745 6.58118 6.65360 6.65852 6.66050 6.66414 6.69188 6.72159 6.73051 6.74192 6.75866 6.77341 6.82362 6.87618 6.88016 6.92407 6.94040 6.95523 6.95982 6.97916 6.98792 6.99810 7.00695 7.00756 7.02185 7.03129 7.07787 7.08732 7.11941 7.15062 7.16900 7.24291 7.34097 7.36557 7.38668 7.42664 7.43761 7.66819 8.05189 8.06879 14.36847 14.37382 14.38386 14.38701 14.39067 14.39261 14.39508 14.40449 14.40624 14.42047 14.42512 14.42818 14.43425 14.43759 14.44559 14.46016 14.46880 14.50489 14.51859 14.54607 14.61866 14.65660 14.66596 14.67353 14.67881 14.68167 14.70874 14.85546 14.88630 14.98236 15.04314 15.04536 15.06863 15.07278 15.07545 16.01564 19.33577 19.34908 19.36527 19.37802 19.37943 19.40100 19.41138 19.43192 19.45091 19.47172 19.48318 19.55210 19.57963 19.62900 19.63633 49.98088 49.99817 50.01644 50.03006 50.04400 50.06587 50.22195 67.00172 67.06284 67.07682 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 O H H H O H O H H H O H O H H O H H O H H B F F F -1.030721 0.626896 0.671144 0.519938 -0.738200 0.400084 -1.324540 0.759986 0.297786 0.578438 -0.831606 0.302748 -0.612202 0.292427 0.298035 -0.793510 0.282821 0.510774 -0.855279 0.553501 0.295654 1.267889 -0.458728 -0.475040 -0.538295 -0.00000 -3.3521 -0.8822 5.7351 6.7012 -61.2329 -61.5484 -68.5162 2.8517 8.6784 10.5288 2.5329 2.2175 -4.7504 2.8517 8.6784 10.5288 -29.9114 61.9014 -7.7429 0.5016 -16.4274 46.2580 -3.9055 -1.9862 33.5775 13.8282 -1306.3887 -1181.0975 -587.0112 98.5036 14.4396 26.6012 210.6565 56.7515 -1.3114 -478.8637 -243.0648 -262.8334 -67.0966 11.4473 -7.6909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF170 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1118713 RMSD=2.585e-09 Dipole=1.188644,0.1891951,2.3456937 Quadrupole=4.1073417,-1.7242244,-2.3831173,-3.267093,-9.3938426,-2.2564829 PG=C01 [X(B1F3H14O7)] 0 1.6102904183 0.8648081058 0.862123196 0 2.4180471444 0.2646494266 0.7000752147 0 1.5900876045 1.6048592939 0.1501256529 0 2.9091476578 -1.5990820343 0.2560847086 0 -1.1887484327 3.1814842425 -1.0153504541 0 -1.5527877538 2.2984818694 -0.8227155646 0 -0.3641318035 -0.6956123391 0.469361472 0 0.7820755456 0.269808736 0.7217115023 0 -1.4686220822 3.735580479 -0.2757769054 0 -0.913934444 -0.841285798 1.2736235576 0 3.5057471907 -0.8242224045 0.3975448862 0 4.029244576 -1.0349801133 1.1815506827 0 -1.9211333212 -1.0144605665 2.6968259909 0 -2.1722890999 -1.9379165806 2.830300037 0 -2.7496452208 -0.5642579467 2.4848079777 0 1.4932893337 2.739648611 -0.8734780897 0 1.7636861858 2.4037119194 -1.7381435289 0 0.5266823349 2.9334549463 -0.9577061257 0 1.5445117528 -2.6894103171 0.0442615835 0 0.813314677 -2.0495445773 0.1852810404 0 1.456374092 -2.9686034038 -0.8756780162 0 -1.1677622423 -0.4761640842 -0.7167620653 0 -2.1020930234 0.6011011419 -0.514284893 0 -0.3143934998 -0.1322766794 -1.7865524022 0 -1.9202293389 -1.6253108875 -1.0606616192