Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF15 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:.3594,2.0354,.5525;.9124,1.6484,1.3414;.9141,1.8249,-.2927;1.1103,.2809,2.7427;3.1109,-.3775,.4371;2.8093,.2128,-.2745;-1.6283,.4231,.4237;-.4726,1.4463,.5015;2.5856,-1.1743,.312;-2.4009,.7645,.8892;1.7247,.9182,2.3586;2.2951,.385,1.7502;-2.1311,.3391,-2.3499;-2.5991,-.4944,-2.467;-2.0275,.4189,-1.3831;1.8032,1.379,-1.4169;2.1689,2.1118,-1.9245;1.2924,.8064,-2.0599;.438,-.1752,-3.0202;-.5076,.0013,-2.8042;.606,-1.0552,-2.6665;-1.2845,-.9494,.8298;-.1703,-1.3318,.0765;-.9691,-1.0129,2.1982;-2.3531,-1.8176,.5785; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071906/Gau-13581.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071906/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF15 #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/ CONF15 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 5 5 5 7 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 15 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0383 1.0327 1.0208 1.4925 1.501 0.9649 0.9725 0.9626 1.7237 1.5455 0.9644 1.8503 1.4719 0.9899 0.963 0.9756 1.7193 0.9636 1.0011 1.6174 0.9859 0.9632 1.3983 1.4057 1.3996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 2 2 4 14 14 15 3 3 17 18 18 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 12 12 10 15 22 15 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 105.0607 104.8892 106.2075 103.7732 98.1725 101.9377 109.8956 102.2375 115.3883 107.4143 112.5838 108.5226 104.3536 99.1025 104.818 104.0633 104.8729 100.2353 113.1702 110.4083 106.8712 105.5412 104.1435 104.503 107.0072 111.2935 110.5213 109.467 109.9952 108.5463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 7 16 13 1 1 1 5 7 16 13 2 3 8 12 15 18 20 2 3 8 12 15 18 20 11 16 7 11 13 19 19 11 16 7 11 13 19 19 6 12 4 3 16 7 1 6 12 4 3 16 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.6222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.827 175.9748 168.3132 174.9481 177.2206 177.1356 185.018 178.2393 184.8361 179.5587 173.9665 182.2653 179.5213 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 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 10 10 22 22 8 8 8 10 10 10 15 15 15 14 14 15 15 3 3 17 17 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 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 15 22 10 15 22 4 12 4 12 17 18 17 18 2 4 2 4 14 20 14 20 14 20 23 24 25 23 24 25 23 24 25 18 21 18 21 20 21 20 21 97.0298 -148.0869 -31.4233 -153.6214 -38.7381 77.9254 -120.6569 -13.7311 -10.7882 96.1375 -116.8009 121.4516 134.03 12.2824 14.2427 119.8086 -90.7782 14.7877 160.0694 53.3017 -83.4904 169.7419 38.8479 -67.9198 -53.5674 65.9872 -173.3227 179.1776 -61.2679 59.4222 60.4143 179.9688 -59.3411 -147.6381 -38.794 -40.1546 68.6894 17.594 -91.6047 -106.4474 144.3539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 812.6167337060 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= 1.54D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 45 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00159 0.00311 0.00414 0.00474 0.00625 0.01028 0.01270 0.01392 0.01732 0.01800 0.02029 0.02288 0.02567 0.02756 0.03094 0.03653 0.03782 0.03973 0.03977 0.04482 0.04997 0.05131 0.05270 0.05519 0.05728 0.06675 0.07105 0.07529 0.07788 0.07897 0.08359 0.08712 0.08907 0.09122 0.09534 0.09711 0.10320 0.10694 0.10879 0.12078 0.12547 0.13879 0.15245 0.17051 0.19002 0.24468 0.25463 0.26649 0.32134 0.39263 0.41054 0.41536 0.43101 0.45028 0.45353 0.47294 0.49340 0.50884 0.52105 0.52956 0.54514 0.54579 0.54849 0.54854 0.55912 0.63447 0.98258 2.07461 -4.70478172e-05 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 1.93452 1.93635 1.92875 2.96775 2.91396 1.83779 1.84241 1.83540 3.46520 2.95368 1.82608 3.41059 2.76137 1.85990 1.82427 1.85352 3.31702 1.82468 1.87947 3.19501 1.86436 1.82522 2.68506 2.69894 2.66125 1.85166 1.81597 1.87320 1.80270 1.70793 1.61635 1.91278 1.73667 1.98220 1.89568 1.95363 1.97027 1.72021 1.67915 1.80357 1.83466 1.91958 1.78053 2.02698 1.92631 1.87137 1.83375 1.85483 1.83161 1.87602 1.94246 1.94825 1.89440 1.91156 1.89041 3.02429 3.03408 3.02174 2.86045 3.02425 3.05006 3.05494 3.29830 3.09873 3.17946 2.94633 3.14376 3.22768 3.18000 1.67502 -2.59896 -0.50381 -2.67930 -0.67010 1.42505 -2.12580 -0.31413 -0.19822 1.61345 -1.99268 2.12686 2.38756 0.22391 0.49460 2.20478 -1.30570 0.40449 2.97703 0.97966 -1.31395 2.97187 0.89026 -1.10711 -1.05228 1.01989 3.13437 3.05344 -1.15757 0.95691 0.90802 2.98020 -1.18851 -2.78780 -0.84824 -0.84426 1.09531 0.30027 -1.61601 -1.94753 2.41937 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00004 -0.00016 0.00011 0.00010 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 -0.00004 -0.00004 -0.00001 -0.00004 -0.00014 -0.00004 -0.00007 -0.00001 -0.00012 -0.00005 -0.00005 0.00011 -0.00019 0.00004 -0.00005 0.00000 0.00018 0.00002 0.00002 -0.00005 -0.00002 0.00002 0.00002 -0.00006 -0.00011 -0.00002 0.00002 0.00001 -0.00007 -0.00002 0.00000 0.00003 -0.00005 -0.00007 0.00001 0.00005 0.00000 0.00004 -0.00008 0.00003 -0.00004 -0.00012 -0.00009 -0.00014 -0.00004 0.00003 -0.00001 0.00007 0.00035 0.00006 0.00017 -0.00007 -0.00003 0.00013 -0.00010 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00006 -0.00006 -0.00012 -0.00012 -0.00017 0.00005 -0.00000 0.00005 -0.00003 0.00010 0.00002 0.00000 0.00002 0.00003 0.00005 0.00004 0.00006 0.00007 -0.00000 -0.00002 0.00007 -0.00000 -0.00002 0.00007 -0.00000 -0.00002 0.00005 -0.00004 0.00003 -0.00006 0.00000 0.00004 -0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00008 -0.00001 0.00001 -0.00000 -0.00020 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00006 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00007 -0.00002 -0.00002 0.00010 -0.00001 -0.00002 -0.00001 -0.00004 0.00006 -0.00003 -0.00000 -0.00000 -0.00013 0.00003 -0.00004 -0.00004 0.00001 0.00018 0.00011 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00000 -0.00002 0.00009 -0.00003 -0.00002 -0.00004 0.00004 -0.00000 -0.00004 -0.00001 -0.00010 -0.00008 -0.00006 -0.00012 -0.00010 -0.00009 -0.00007 -0.00007 -0.00008 -0.00007 0.00027 0.00032 0.00027 0.00033 -0.00003 0.00003 -0.00001 0.00005 -0.00044 -0.00029 -0.00042 -0.00027 -0.00047 -0.00032 0.00004 0.00005 0.00007 0.00007 0.00008 0.00010 0.00013 0.00014 0.00016 0.00050 0.00072 0.00046 0.00069 -0.00050 -0.00059 -0.00041 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00008 -0.00001 0.00001 -0.00000 -0.00020 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00006 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00007 -0.00002 -0.00002 0.00010 -0.00001 -0.00002 -0.00001 -0.00004 0.00006 -0.00003 -0.00000 -0.00000 -0.00013 0.00003 -0.00004 -0.00004 0.00001 0.00018 0.00011 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00000 -0.00002 0.00009 -0.00003 -0.00002 -0.00004 0.00004 -0.00000 -0.00004 -0.00001 -0.00010 -0.00008 -0.00006 -0.00012 -0.00010 -0.00009 -0.00007 -0.00007 -0.00008 -0.00007 0.00027 0.00032 0.00027 0.00033 -0.00003 0.00003 -0.00001 0.00005 -0.00044 -0.00029 -0.00042 -0.00027 -0.00047 -0.00032 0.00004 0.00005 0.00007 0.00007 0.00008 0.00010 0.00013 0.00014 0.00016 0.00050 0.00072 0.00046 0.00069 -0.00050 -0.00059 -0.00041 -0.00051 1.93454 1.93634 1.92875 2.96771 2.91404 1.83778 1.84241 1.83540 3.46500 2.95368 1.82608 3.41061 2.76137 1.85991 1.82427 1.85351 3.31703 1.82468 1.87946 3.19507 1.86436 1.82521 2.68507 2.69892 2.66126 1.85164 1.81597 1.87320 1.80269 1.70800 1.61633 1.91276 1.73677 1.98219 1.89566 1.95362 1.97023 1.72028 1.67912 1.80357 1.83466 1.91945 1.78056 2.02695 1.92628 1.87138 1.83393 1.85494 1.83160 1.87601 1.94248 1.94824 1.89441 1.91154 1.89042 3.02428 3.03410 3.02173 2.86048 3.02425 3.05004 3.05503 3.29827 3.09871 3.17942 2.94637 3.14376 3.22764 3.17999 1.67492 -2.59903 -0.50387 -2.67943 -0.67019 1.42497 -2.12586 -0.31419 -0.19830 1.61337 -1.99241 2.12718 2.38784 0.22424 0.49457 2.20482 -1.30571 0.40453 2.97659 0.97936 -1.31436 2.97160 0.88980 -1.10743 -1.05225 1.01994 3.13444 3.05351 -1.15749 0.95701 0.90815 2.98034 -1.18835 -2.78730 -0.84751 -0.84379 1.09599 0.29977 -1.61660 -1.94794 2.41886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000076 0.001560 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.108528e-07 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 5 5 5 7 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 15 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0237 1.0247 1.0206 1.5705 1.542 0.9725 0.975 0.9713 1.8337 1.563 0.9663 1.8048 1.4613 0.9842 0.9654 0.9808 1.7553 0.9656 0.9946 1.6907 0.9866 0.9659 1.4209 1.4282 1.4083 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 15 2 2 4 14 14 15 3 3 17 18 18 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 12 12 10 15 22 15 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 106.0924 104.0472 107.3267 103.2871 97.8572 92.61 109.5939 99.5039 113.5716 108.6142 111.9345 112.8881 98.561 96.2082 103.3369 105.1185 109.9838 102.0167 116.1377 110.3697 107.2218 105.0662 106.2737 104.9435 107.4883 111.295 111.6263 108.5411 109.5241 108.3124 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 7 16 13 1 1 1 5 7 16 2 3 8 12 15 18 20 2 3 8 12 15 18 11 16 7 11 13 19 19 11 16 7 11 13 19 6 12 4 3 16 7 1 6 12 4 3 16 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.279 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 173.8402 173.1332 163.892 173.2768 174.7558 175.0352 188.9786 177.5441 182.1699 168.8124 180.1243 184.9327 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 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 10 10 22 22 8 8 8 10 10 10 15 15 15 14 14 15 15 3 3 17 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 7 7 7 13 13 13 13 16 16 16 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 10 15 22 10 15 22 4 12 4 12 17 18 17 18 2 4 2 4 14 20 14 20 14 20 23 24 25 23 24 25 23 24 25 18 21 18 21 20 21 20 95.9716 -148.9092 -28.8661 -153.5129 -38.3936 81.6494 -121.7991 -17.9981 -11.3572 92.4438 -114.172 121.8598 136.7972 12.8291 28.3385 126.3247 -74.8109 23.1753 170.5711 56.1302 -75.2837 170.2754 51.0083 -63.4326 -60.2915 58.4355 179.5863 174.9493 -66.3237 54.827 52.0258 170.7528 -68.0965 -159.7292 -48.6004 -48.3724 62.7564 17.2042 -92.5906 -111.5853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 Grimme-D3(BJ) -0.0265967481 PCM SMD-Coulomb. 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0.7137363 0.6505760 0.4558672 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= 337 336 336 337 337 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= 1.47D-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 9.51213654e-01 1.56438880e+00 1.02398806e+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 0.000816703 -0.000111619 0.000057809 -0.002060048 0.001233336 -0.002443002 -0.000862592 0.000729931 0.002358606 -0.002432440 -0.002109919 0.001618702 0.002983786 0.000422851 0.001667648 -0.001657084 0.003331515 -0.003389578 -0.000776980 0.002086508 -0.001914288 0.000045189 -0.000617509 -0.000269744 -0.001768693 -0.004142219 -0.000303242 -0.000984690 -0.000498117 0.000968155 0.002098285 0.000930287 0.001969758 0.000485664 0.000105800 0.000222081 -0.000363275 0.001794224 -0.002018267 -0.001894658 -0.002159536 -0.001146031 0.000906948 0.000377020 0.004833369 0.001832006 -0.001202349 0.000600196 0.001207748 0.001505825 -0.001211838 0.000444844 0.000878467 0.000202550 0.001410682 0.000161265 -0.002517025 -0.002137586 0.000491481 0.000046829 0.000879835 -0.002956964 0.000412182 -0.001369168 0.008444729 -0.002182583 0.008011534 -0.002604142 -0.004646991 0.003240563 0.000815034 0.009386239 -0.008056574 -0.006905901 -0.002301534 0.009386239 0.002765769 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075390435625 -860.075390889578 -0.000000453953 -860.075390893230 -0.000000003652 -860.075390893326 -0.000000000096 -860.075390893487 -0.000000000161 -860.075390893 5 8.572687892424e+02 -3.678805659818e+03 1.141226277547e+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) PT21733.900S Tue Apr 25 15:05:29 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 -0.708586 0.480791 0.516709 0.319464 -0.632589 0.364656 -0.844870 0.516950 0.298661 0.327130 -0.699338 0.416707 -0.728009 0.313052 0.401129 -0.818507 0.353771 0.473676 -0.712043 0.442087 0.298127 0.952933 -0.437976 -0.447356 -0.446570 -0.00000 -24.64665 -24.64375 -24.63985 -19.18014 -19.14008 -19.13399 -19.13367 -19.12698 -19.12668 -19.12374 -6.85814 -1.19835 -1.15632 -1.15236 -1.08533 -1.03073 -1.02617 -1.02255 -1.01364 -1.00723 -1.00403 -0.58133 -0.57838 -0.56973 -0.54933 -0.54144 -0.53698 -0.53247 -0.53067 -0.52392 -0.50143 -0.49730 -0.45222 -0.43653 -0.42512 -0.41948 -0.41497 -0.41183 -0.40582 -0.40105 -0.39323 -0.38649 -0.38266 -0.36989 -0.36479 -0.34380 -0.33545 -0.33148 -0.32733 -0.32493 -0.32123 -0.00620 0.02213 0.02388 0.03132 0.06068 0.07423 0.07987 0.09287 0.09721 0.11479 0.12673 0.12944 0.13560 0.14190 0.14690 0.15483 0.15890 0.16687 0.17148 0.17997 0.18587 0.19615 0.20005 0.20725 0.20904 0.21362 0.22183 0.23005 0.23628 0.23676 0.24278 0.24820 0.25753 0.26127 0.26745 0.27162 0.27228 0.27871 0.28297 0.29017 0.29222 0.29454 0.30097 0.30520 0.30984 0.31548 0.32306 0.33911 0.35686 0.36438 0.37694 0.39452 0.40077 0.41458 0.43754 0.44883 0.45312 0.47310 0.49577 0.50155 0.51030 0.51318 0.52117 0.52696 0.53352 0.54431 0.56392 0.56782 0.57228 0.57828 0.60168 0.61006 0.62781 0.63644 0.64490 0.65769 0.66409 0.68494 0.69478 0.75973 0.93211 0.94532 0.95816 0.97062 0.97346 0.97912 0.98440 0.99695 1.00054 1.01117 1.02802 1.03469 1.04099 1.04988 1.06013 1.07391 1.08729 1.10126 1.11097 1.13185 1.13830 1.15944 1.19587 1.21359 1.22059 1.23817 1.26354 1.29642 1.30873 1.31900 1.32908 1.33409 1.34237 1.34542 1.36297 1.36458 1.37314 1.37761 1.39096 1.40849 1.41848 1.42929 1.43489 1.45577 1.45665 1.47786 1.48271 1.49342 1.51408 1.52074 1.53217 1.54497 1.57479 1.59571 1.59845 1.61088 1.62638 1.63234 1.64970 1.68102 1.69868 1.72342 1.73910 1.75270 1.75675 1.77907 1.80206 1.87450 1.88956 1.94304 2.01018 2.02342 2.04076 2.05627 2.06127 2.10407 2.15006 2.17254 2.19014 2.21717 2.25271 2.29382 2.30669 2.32441 2.35085 2.37885 2.40292 2.45524 2.47955 2.49931 2.57006 2.61669 2.64174 2.66019 2.69390 2.70997 2.72863 2.73797 2.77022 2.79669 2.80996 2.83427 2.87310 2.93815 3.08208 3.09223 3.09755 3.10508 3.11333 3.12441 3.14108 3.14675 3.15500 3.18103 3.18617 3.20258 3.21671 3.28762 3.29504 3.30209 3.31636 3.33357 3.34195 3.37914 3.49212 3.50513 3.66918 3.67820 3.71977 3.73384 3.75395 3.78818 3.80336 3.80770 3.82618 3.83862 3.84992 3.86562 3.87714 3.89321 3.90211 3.90704 3.90893 3.92083 3.92442 3.94613 3.96605 3.96940 4.09537 4.22211 4.24432 4.36821 4.64823 4.66564 4.99602 5.00255 5.00514 5.02353 5.04632 5.10570 5.20679 5.32266 5.37998 5.39406 5.41266 5.41698 5.47428 5.54951 5.64088 5.65945 5.67505 5.67963 5.68143 5.69540 5.73801 6.31535 6.32892 6.34438 6.40765 6.43205 6.45713 6.48689 6.60782 6.65440 14.54866 49.88040 49.89614 49.90362 49.92070 49.93207 49.95824 49.98126 66.82781 66.84833 66.85127 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 -0.689129 0.467232 0.524408 0.326757 -0.651899 0.355751 -0.808674 0.517635 0.308023 0.335770 -0.676861 0.362987 -0.743452 0.319612 0.406912 -0.807205 0.368032 0.447329 -0.700538 0.423301 0.300601 0.980725 -0.464539 -0.470715 -0.432062 -0.00000 1.96813909e+00 4.63219101e-01 1.77644403e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0025 1.1774 4.5153 6.8410 -74.1952 -78.0409 -70.4421 -7.3139 -3.5027 -3.7068 0.0309 -3.8148 3.7840 -7.3139 -3.5027 -3.7068 55.5836 66.2092 5.5057 -3.8248 -42.3731 34.9005 -9.0299 14.5587 -1.6825 -24.5524 -1262.5377 -1256.2234 -483.2497 -104.0033 49.4723 -56.6755 -36.5851 -19.0479 -31.8743 -475.1552 -270.1404 -333.0049 3.2481 2.8688 -0.7205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0753909 8.245E-9 6.701E-5 2.4547089,2.4631683,-4.9178772,1.4691572,-4.3722529,3.5370901 C01 [X(B1F3H14O7)] -0.0787802 2.2270983 -1.5092129 0.000172432 -0.000148825 -0.000038569 -0.000093407 0.000008801 0.000070674 -0.000078968 0.000069345 -0.000046933 0.000000031 0.000049327 -0.000016282 0.000054076 0.000086447 -0.000043704 -0.000003639 -0.000123067 0.000102845 0.000005610 -0.000015995 0.000039428 0.000038484 0.000052828 0.000041799 -0.000088116 -0.000026329 -0.000155498 0.000004177 -0.000050247 0.000005151 -0.000020691 -0.000011367 -0.000016792 -0.000005619 0.000008492 0.000042116 -0.000025317 -0.000063889 0.000012081 -0.000009151 0.000066253 0.000006409 0.000042506 0.000015421 -0.000022762 -0.000099088 0.000017998 -0.000040535 -0.000015489 -0.000024390 0.000017469 0.000027284 0.000033806 0.000118210 -0.000072807 -0.000071436 -0.000093978 0.000088864 0.000076137 0.000039223 0.000036423 0.000059897 0.000069989 0.000013391 -0.000058709 -0.000218715 -0.000010250 0.000064006 0.000143904 0.000001241 -0.000037515 -0.000057506 0.000038023 0.000023009 0.000041975 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:.3616,2.0515,.5258;.8859,1.683,1.324;.9512,1.8958,-.2977;.9043,.2438,2.664;2.672,-.6051,.2925;2.6261,.139,-.3357;-1.5683,.3434,.4355;-.4416,1.4267,.4471;1.8007,-1.0253,.2049;-2.344,.6776,.905;1.6302,.845,2.4241;2.1723,.3094,1.8013;-2.0242,.3318,-2.3081;-2.6082,-.4066,-2.5217;-1.9335,.3122,-1.3316;1.8926,1.5119,-1.4571;2.2888,2.2456,-1.944;1.4136,.9441,-2.1184;.5587,-.152,-3.0808;-.3882,-.0256,-2.8342;.7855,-1.0325,-2.755;-1.1364,-.9545,.9496;-.0738,-1.409,.1231;-.6552,-.8473,2.2901;-2.1839,-1.8954,.9295; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF15 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:.3616,2.0515,.5258;.8859,1.683,1.324;.9512,1.8958,-.2977;.9043,.2438,2.664;2.672,-.6051,.2925;2.6261,.139,-.3357;-1.5683,.3434,.4355;-.4416,1.4267,.4471;1.8007,-1.0253,.2049;-2.344,.6776,.905;1.6302,.845,2.4241;2.1723,.3094,1.8013;-2.0242,.3318,-2.3081;-2.6082,-.4066,-2.5217;-1.9335,.3122,-1.3316;1.8926,1.5119,-1.4571;2.2888,2.2456,-1.944;1.4136,.9441,-2.1184;.5587,-.152,-3.0808;-.3882,-.0256,-2.8342;.7855,-1.0325,-2.755;-1.1364,-.9545,.9496;-.0738,-1.409,.1231;-.6552,-.8473,2.2901;-2.1839,-1.8954,.9295; Optimization 7H2O-BF3/ CONF15 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/CONF15/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 5 5 5 7 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 15 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0237 1.0247 1.0206 1.5705 1.542 0.9725 0.975 0.9713 1.8337 1.563 0.9663 1.8048 1.4613 0.9842 0.9654 0.9808 1.7553 0.9656 0.9946 1.6907 0.9866 0.9659 1.4209 1.4282 1.4083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 2 2 4 14 14 15 3 3 17 18 18 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 12 12 10 15 22 15 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 106.0924 104.0472 107.3267 103.2871 97.8572 92.61 109.5939 99.5039 113.5716 108.6142 111.9345 112.8881 98.561 96.2082 103.3369 105.1185 109.9838 102.0167 116.1377 110.3697 107.2218 105.0662 106.2737 104.9435 107.4883 111.295 111.6263 108.5411 109.5241 108.3124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 5 7 16 13 1 1 1 5 7 16 13 2 3 8 12 15 18 20 2 3 8 12 15 18 20 11 16 7 11 13 19 19 11 16 7 11 13 19 19 6 12 4 3 16 7 1 6 12 4 3 16 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.8402 173.1332 163.892 173.2768 174.7558 175.0352 188.9786 177.5441 182.1699 168.8124 180.1243 184.9327 182.2006 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 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 10 10 22 22 8 8 8 10 10 10 15 15 15 14 14 15 15 3 3 17 17 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 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 15 22 10 15 22 4 12 4 12 17 18 17 18 2 4 2 4 14 20 14 20 14 20 23 24 25 23 24 25 23 24 25 18 21 18 21 20 21 20 21 95.9716 -148.9092 -28.8661 -153.5129 -38.3936 81.6494 -121.7991 -17.9981 -11.3572 92.4438 -114.172 121.8598 136.7972 12.8291 28.3385 126.3247 -74.8109 23.1753 170.5711 56.1302 -75.2837 170.2754 51.0083 -63.4326 -60.2915 58.4355 179.5863 174.9493 -66.3237 54.827 52.0258 170.7528 -68.0965 -159.7292 -48.6004 -48.3724 62.7564 17.2042 -92.5906 -111.5853 138.6198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00076 0.00200 0.00244 0.00318 0.00390 0.00468 0.00548 0.00620 0.00728 0.00783 0.00853 0.00938 0.01003 0.01168 0.01339 0.01428 0.01524 0.01591 0.01741 0.01793 0.02003 0.02058 0.02175 0.02326 0.02434 0.02646 0.02814 0.02962 0.03178 0.03269 0.03876 0.04175 0.04683 0.05505 0.05890 0.06284 0.06592 0.06801 0.06997 0.07156 0.07865 0.08075 0.08585 0.09249 0.15832 0.16953 0.18518 0.20369 0.26028 0.26601 0.34452 0.34818 0.35304 0.36146 0.38561 0.41872 0.44401 0.45787 0.46425 0.47042 0.49269 0.49722 0.52274 0.52513 0.52560 0.52600 0.86175 1.17249 Angle between quadratic step and forces= 81.29 degrees. 1 2 3 0.02498313 0.00043334 0.00000011 0.00037158 0.00004391 0.00004391 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 1.93452 1.93635 1.92875 2.96775 2.91396 1.83779 1.84241 1.83540 3.46520 2.95368 1.82608 3.41059 2.76137 1.85990 1.82427 1.85352 3.31702 1.82468 1.87947 3.19501 1.86436 1.82522 2.68506 2.69894 2.66125 1.85166 1.81597 1.87320 1.80270 1.70793 1.61635 1.91278 1.73667 1.98220 1.89568 1.95363 1.97027 1.72021 1.67915 1.80357 1.83466 1.91958 1.78053 2.02698 1.92631 1.87137 1.83375 1.85483 1.83161 1.87602 1.94246 1.94825 1.89440 1.91156 1.89041 3.02429 3.03408 3.02174 2.86045 3.02425 3.05006 3.05494 3.29830 3.09873 3.17946 2.94633 3.14376 3.22768 3.18000 1.67502 -2.59896 -0.50381 -2.67930 -0.67010 1.42505 -2.12580 -0.31413 -0.19822 1.61345 -1.99268 2.12686 2.38756 0.22391 0.49460 2.20478 -1.30570 0.40449 2.97703 0.97966 -1.31395 2.97187 0.89026 -1.10711 -1.05228 1.01989 3.13437 3.05344 -1.15757 0.95691 0.90802 2.98020 -1.18851 -2.78780 -0.84824 -0.84426 1.09531 0.30027 -1.61601 -1.94753 2.41937 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00004 -0.00016 0.00011 0.00010 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 -0.00004 -0.00004 -0.00001 -0.00004 -0.00014 -0.00004 -0.00007 -0.00001 -0.00012 -0.00005 -0.00005 0.00011 -0.00019 0.00004 -0.00005 0.00000 0.00018 0.00002 0.00002 -0.00005 -0.00002 0.00002 0.00002 -0.00006 -0.00011 -0.00002 0.00002 0.00001 -0.00007 -0.00002 0.00000 0.00003 -0.00005 -0.00007 0.00001 0.00005 0.00000 0.00004 -0.00008 0.00003 -0.00004 -0.00012 -0.00009 -0.00014 -0.00004 0.00003 -0.00001 0.00007 0.00035 0.00006 0.00017 -0.00007 -0.00003 0.00013 -0.00010 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00006 -0.00006 -0.00012 -0.00012 -0.00017 0.00005 -0.00000 0.00005 -0.00003 0.00010 0.00002 0.00000 0.00002 0.00003 0.00005 0.00004 0.00006 0.00007 -0.00000 -0.00002 0.00007 -0.00000 -0.00002 0.00007 -0.00000 -0.00002 0.00005 -0.00004 0.00003 -0.00006 0.00000 0.00004 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00016 -0.00071 -0.00116 -0.00354 0.00011 -0.00110 0.00015 0.00827 0.00239 -0.00003 0.00002 -0.00042 -0.00052 -0.00015 -0.00010 0.00195 -0.00012 -0.00088 0.00660 -0.00034 0.00003 -0.00080 0.00066 -0.00023 0.00227 -0.00020 0.00128 0.00120 -0.00184 0.00106 0.00040 -0.00335 0.00106 0.00288 -0.00041 -0.00071 -0.00148 0.00113 0.00072 0.00028 0.00983 -0.00189 0.00590 0.00326 0.00046 -0.01170 -0.01700 0.00027 0.00079 -0.00018 0.00021 -0.00085 0.00047 -0.00046 0.00231 -0.00254 -0.00030 -0.00312 0.00022 -0.00307 -0.00413 0.00015 0.00174 -0.00073 0.00100 -0.00427 0.01315 0.00437 0.01460 0.01629 0.01391 0.01755 0.01924 0.01686 -0.00606 -0.00525 -0.00381 -0.00300 -0.02156 -0.03005 -0.02245 -0.03093 0.00909 0.00732 0.00778 0.00602 0.02243 0.01265 0.02268 0.01289 0.02350 0.01372 -0.00410 -0.00474 -0.00531 -0.00515 -0.00579 -0.00636 -0.00812 -0.00876 -0.00933 -0.03817 -0.06276 -0.03455 -0.05913 0.04121 0.05252 0.02676 0.03807 -0.00015 0.00016 -0.00071 -0.00116 -0.00354 0.00011 -0.00110 0.00015 0.00827 0.00239 -0.00003 0.00002 -0.00042 -0.00052 -0.00015 -0.00010 0.00195 -0.00012 -0.00088 0.00660 -0.00035 0.00003 -0.00080 0.00066 -0.00023 0.00227 -0.00017 0.00123 0.00120 -0.00184 0.00106 0.00042 -0.00340 0.00107 0.00290 -0.00043 -0.00068 -0.00148 0.00113 0.00072 0.00030 0.00987 -0.00198 0.00590 0.00316 0.00049 -0.01187 -0.01701 0.00007 0.00079 -0.00018 0.00021 -0.00085 0.00047 -0.00046 0.00230 -0.00250 -0.00021 -0.00312 0.00012 -0.00322 -0.00425 0.00015 0.00165 -0.00064 0.00100 -0.00427 0.01319 0.00436 0.01461 0.01629 0.01390 0.01756 0.01924 0.01685 -0.00604 -0.00523 -0.00383 -0.00303 -0.02157 -0.03007 -0.02247 -0.03096 0.00909 0.00732 0.00778 0.00602 0.02242 0.01263 0.02266 0.01287 0.02351 0.01372 -0.00408 -0.00473 -0.00530 -0.00515 -0.00580 -0.00636 -0.00813 -0.00878 -0.00934 -0.03813 -0.06279 -0.03450 -0.05915 0.04127 0.05242 0.02683 0.03798 1.93437 1.93651 1.92803 2.96658 2.91043 1.83791 1.84131 1.83555 3.47347 2.95606 1.82605 3.41061 2.76095 1.85938 1.82411 1.85342 3.31897 1.82456 1.87859 3.20162 1.86401 1.82525 2.68426 2.69960 2.66103 1.85393 1.81580 1.87443 1.80390 1.70609 1.61741 1.91320 1.73327 1.98327 1.89857 1.95319 1.96959 1.71874 1.68028 1.80429 1.83497 1.92945 1.77855 2.03288 1.92948 1.87186 1.82188 1.83781 1.83168 1.87682 1.94229 1.94846 1.89355 1.91203 1.88995 3.02659 3.03158 3.02153 2.85733 3.02437 3.04684 3.05069 3.29845 3.10038 3.17883 2.94733 3.13950 3.24087 3.18436 1.68963 -2.58267 -0.48991 -2.66174 -0.65086 1.44190 -2.13183 -0.31935 -0.20206 1.61042 -2.01425 2.09679 2.36509 0.19295 0.50369 2.21211 -1.29791 0.41050 2.99945 0.99229 -1.29129 2.98474 0.91377 -1.09339 -1.05637 1.01516 3.12908 3.04829 -1.16336 0.95055 0.89989 2.97142 -1.19785 -2.82593 -0.91102 -0.87876 1.03615 0.34154 -1.56359 -1.92070 2.45735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000076 0.149975 0.025004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.538635e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.2523712818 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) -0.0276043977 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.023704 0.000000 1.024673 1.636900 0.000000 2.852061 1.966435 3.391523 0.000000 3.528480 3.080493 3.092565 3.077187 0.000000 3.086721 2.857745 2.427536 3.460274 0.974960 0.000000 2.578799 2.933735 3.048821 3.330110 4.347402 4.269606 0.000000 1.020649 1.611491 1.647609 2.850458 3.721064 3.417824 1.563019 0.000000 3.411862 3.069851 3.083308 2.908853 0.971254 1.526156 3.643693 3.331445 0.000000 3.058018 3.408577 3.713289 3.719376 5.213471 5.150840 0.966319 2.095189 4.535233 0.000000 2.582409 1.570463 2.995552 0.972519 2.780657 3.017770 3.799512 2.922196 2.907291 4.257913 0.000000 2.817940 1.941480 2.900604 1.534950 1.833703 2.191304 3.982221 3.148726 2.113765 4.619024 0.984218 0.000000 4.084098 4.846261 3.916707 5.771068 5.449296 5.054968 2.781268 3.360688 4.773489 3.247396 6.000965 5.873473 0.000000 4.914113 5.600354 4.787085 6.296946 5.986561 5.698589 3.223182 4.107112 5.220605 3.603766 6.632575 6.484839 0.965361 0.000000 3.426790 4.108629 3.449449 4.901337 4.968910 4.670370 1.804805 2.575249 4.253712 2.303140 5.204795 5.164587 0.980838 1.545277 0.000000 2.562576 2.962636 1.542001 4.423542 2.854904 1.918438 4.113987 3.013539 3.034437 4.921752 3.946832 3.484482 4.178227 5.007044 4.011753 0.000000 3.138727 3.600658 2.149870 5.211257 3.643545 2.671696 4.915027 3.720611 3.943893 5.660186 4.634230 4.217833 4.732493 5.598898 4.684125 0.965579 0.000000 3.053644 3.560157 2.105846 4.860137 3.129910 2.301414 3.971776 3.202546 3.070167 4.830226 4.548792 4.042629 3.496993 4.261617 3.495931 0.994574 1.578029 0.000000 4.231064 4.782977 3.477572 5.768784 4.006346 3.448883 4.139349 3.992358 3.619512 5.000026 5.696209 5.162540 2.739040 3.225888 3.079974 2.680373 3.167639 1.690729 0.000000 4.020714 4.672633 3.452509 5.654502 4.413272 3.918648 3.495738 3.588728 3.876408 4.277998 5.699313 5.306253 1.755291 2.274021 2.181738 3.076075 3.621710 2.167730 0.986576 0.000000 4.522631 4.901228 3.826315 5.568497 3.609523 3.257810 4.196758 4.219769 3.129095 5.110122 5.573309 4.948077 3.155214 3.458782 3.350699 3.063351 3.696377 2.169489 0.965864 1.548439 0.000000 3.385184 3.344502 3.746682 2.922213 3.880374 4.123606 1.461257 2.530809 3.030855 2.030755 3.614702 3.642737 3.613238 3.810025 2.728378 4.587998 5.508636 4.418114 4.445418 3.967393 4.174187 0.000000 3.510970 3.453030 3.485573 3.185070 2.866022 3.145849 2.324226 2.877707 1.915097 3.181046 3.644023 3.288439 3.570027 3.797715 2.921869 3.859425 4.817724 3.574029 3.499298 3.279993 3.027106 1.420872 0.000000 3.542595 3.116169 4.098967 1.939711 3.888270 4.316749 2.385570 2.934837 3.226611 2.663853 2.846896 3.093706 4.940416 5.211654 4.011924 5.108632 6.013349 5.188805 5.550082 5.196633 5.249979 1.428218 2.312848 0.000000 4.713929 4.731222 5.070334 4.137929 5.064623 5.373667 2.373890 3.782164 4.142403 2.578138 4.928657 4.959593 3.932925 3.782443 3.169977 5.824380 6.738690 5.504054 5.161763 4.570156 4.810117 1.408275 2.310754 2.299338 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:.5667,-1.0448,1.7791;.0796,-1.8436,1.3635;1.4441,-.9454,1.2593;-1.49,-2.3428,.2893;.9205,-2.0146,-1.595;1.6637,-1.7689,-1.0138;-.9989,.865,1.0363;-.0205,-.245,1.5402;.3831,-1.2061,-1.624;-1.6308,1.0814,1.7346;-.7058,-2.8831,.4865;-.1515,-2.7818,-.3204;.879,2.8983,.7623;.4648,3.643,.3086;.165,2.2342,.8682;2.6739,-.8503,.3339;3.5303,-1.0217,.7457;2.7234,.0505,-.0846;2.6124,1.5439,-.8696;1.9859,2.075,-.323;2.1431,1.38,-1.6978;-1.6666,.5294,-.2193;-.6582,.3451,-1.2033;-2.4133,-.6824,-.1019;-2.5438,1.5516,-.6301; 0.7137363 0.6505760 0.4558672 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= 1.47D-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 -860.075390893482 -860.075390893 1 8.572687895045e+02 -3.678805662535e+03 1.141226280001e+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= 3.54D+01 9.44D-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= 1.73D+00 1.22D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.48D-02 1.93D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.01D-04 8.46D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.93D-07 3.76D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.59D-10 1.31D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.30D-13 3.53D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.56D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.734 -0.748 96.181 -1.967 -0.032 90.174 90.955 -1.515 90.096 -1.255 -0.447 85.106 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4463S Tue Apr 25 15:15:01 2023 -24.64665 -24.64375 -24.63985 -19.18014 -19.14008 -19.13399 -19.13367 -19.12698 -19.12668 -19.12374 -6.85814 -1.19835 -1.15632 -1.15236 -1.08533 -1.03073 -1.02617 -1.02255 -1.01364 -1.00723 -1.00403 -0.58133 -0.57838 -0.56973 -0.54933 -0.54144 -0.53698 -0.53247 -0.53067 -0.52392 -0.50143 -0.49730 -0.45222 -0.43653 -0.42512 -0.41948 -0.41497 -0.41183 -0.40582 -0.40105 -0.39323 -0.38649 -0.38266 -0.36989 -0.36479 -0.34380 -0.33545 -0.33148 -0.32733 -0.32493 -0.32123 -0.00620 0.02213 0.02388 0.03132 0.06068 0.07423 0.07987 0.09287 0.09721 0.11479 0.12673 0.12944 0.13560 0.14190 0.14690 0.15483 0.15890 0.16687 0.17148 0.17997 0.18587 0.19615 0.20005 0.20725 0.20904 0.21362 0.22183 0.23005 0.23628 0.23676 0.24278 0.24820 0.25753 0.26127 0.26745 0.27162 0.27228 0.27871 0.28297 0.29017 0.29222 0.29454 0.30097 0.30520 0.30984 0.31548 0.32306 0.33911 0.35686 0.36438 0.37694 0.39452 0.40077 0.41458 0.43754 0.44883 0.45312 0.47310 0.49577 0.50155 0.51030 0.51318 0.52117 0.52696 0.53352 0.54431 0.56392 0.56782 0.57228 0.57828 0.60168 0.61006 0.62781 0.63644 0.64490 0.65769 0.66409 0.68494 0.69478 0.75973 0.93211 0.94532 0.95816 0.97062 0.97346 0.97912 0.98440 0.99695 1.00054 1.01117 1.02802 1.03469 1.04099 1.04988 1.06013 1.07391 1.08729 1.10126 1.11097 1.13185 1.13830 1.15944 1.19587 1.21359 1.22059 1.23817 1.26354 1.29642 1.30873 1.31900 1.32908 1.33409 1.34237 1.34542 1.36297 1.36458 1.37314 1.37761 1.39096 1.40849 1.41848 1.42929 1.43489 1.45577 1.45665 1.47786 1.48271 1.49342 1.51408 1.52074 1.53217 1.54497 1.57479 1.59571 1.59845 1.61088 1.62638 1.63234 1.64970 1.68102 1.69868 1.72342 1.73910 1.75270 1.75675 1.77907 1.80206 1.87450 1.88956 1.94304 2.01018 2.02342 2.04076 2.05627 2.06127 2.10407 2.15006 2.17254 2.19014 2.21717 2.25271 2.29382 2.30669 2.32441 2.35085 2.37885 2.40292 2.45524 2.47955 2.49931 2.57006 2.61669 2.64174 2.66019 2.69390 2.70997 2.72863 2.73797 2.77022 2.79669 2.80996 2.83427 2.87310 2.93815 3.08208 3.09223 3.09755 3.10508 3.11333 3.12441 3.14108 3.14675 3.15500 3.18103 3.18617 3.20258 3.21671 3.28762 3.29504 3.30209 3.31636 3.33357 3.34195 3.37914 3.49212 3.50513 3.66918 3.67820 3.71977 3.73384 3.75395 3.78818 3.80336 3.80770 3.82618 3.83862 3.84992 3.86562 3.87714 3.89321 3.90211 3.90704 3.90893 3.92083 3.92442 3.94613 3.96605 3.96940 4.09537 4.22211 4.24432 4.36821 4.64823 4.66564 4.99602 5.00255 5.00514 5.02353 5.04632 5.10570 5.20679 5.32266 5.37998 5.39406 5.41266 5.41698 5.47428 5.54951 5.64088 5.65945 5.67505 5.67963 5.68143 5.69540 5.73801 6.31535 6.32892 6.34438 6.40765 6.43205 6.45713 6.48689 6.60782 6.65440 14.54866 49.88040 49.89614 49.90362 49.92071 49.93207 49.95824 49.98126 66.82781 66.84833 66.85127 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 -0.689129 0.467232 0.524407 0.326757 -0.651899 0.355751 -0.808675 0.517635 0.308023 0.335771 -0.676860 0.362987 -0.743452 0.319612 0.406912 -0.807205 0.368032 0.447329 -0.700538 0.423301 0.300602 0.980726 -0.464539 -0.470715 -0.432062 -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 0.820145 0.011875 -0.472904 0.012883 -0.016928 0.008156 0.023364 0.980726 -0.464539 -0.470715 -0.432062 -0.00000 1.96813911e+00 4.63218120e-01 1.77644465e+00 9.57337085e+01 -7.47616639e-01 9.61812776e+01 -1.96658057e+00 -3.24872382e-02 9.01743611e+01 -11.5095 -0.0011 -0.0004 0.0007 8.9643 12.3050 22.0348 42.3255 48.8743 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 20.7636 42.0606 48.1826 67.9974 80.0672 83.5171 89.7441 121.8139 133.2438 139.0626 171.1151 180.4834 195.6836 210.3314 233.4880 250.7252 260.3006 276.0783 286.1270 313.3385 345.3829 348.0091 362.3872 380.0072 399.6502 431.1416 458.2963 470.5722 491.9395 505.7830 517.4724 536.4491 543.8257 570.5818 620.0249 680.7244 730.1953 743.2009 796.3917 865.5535 888.8177 930.3185 947.9324 952.2595 986.7930 1004.0098 1151.5380 1395.1916 1599.2008 1607.9548 1631.5378 1650.3432 1658.1924 1728.7810 1777.7654 2594.4199 2654.1463 2854.7880 3195.3488 3362.2372 3424.8654 3494.9810 3616.5115 3699.7038 3719.4582 3811.3845 3821.6494 3824.4714 3826.8238 5.7901 6.2986 6.1691 8.9229 7.1185 7.7780 7.0840 7.0083 6.7372 6.7464 4.5006 6.9428 7.0665 5.4371 6.1468 4.1147 1.1953 5.7081 1.1102 2.5495 1.9840 2.5018 4.5639 1.1246 1.0956 1.0744 1.1697 1.4166 5.6012 6.8344 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0753909 3.245E-9 6.702E-5 0.186384 0.206652 -859.8687389 -859.8677947 -859.9375513 2.4547099,2.463169,-4.9178789,1.469158,-4.3722483,3.5370944 C01 [X(B1F3H14O7)] -0.0787797 2.2270991 -1.5092122 -1.2942435 -0.1288147 0.0513898 -0.1346073 -0.8867028 0.1224888 0.0195493 0.1539795 -1.3517537 0.632969 -0.261591 0.4515788 -0.2511211 0.6290365 -0.3578005 0.4657643 -0.380864 1.0703999 0.7665158 -0.1004374 -0.5977739 -0.1023174 0.4089922 0.115728 -0.5835163 0.1143942 1.1930075 0.5711175 0.1083589 0.052768 0.0820178 0.4163195 0.0134071 0.0102684 -0.0262619 0.4382652 -0.8253211 0.0050987 0.1378511 0.0351853 -0.9814027 -0.0598095 0.1575612 -0.0897141 -1.0305087 0.3813959 -0.031862 -0.007404 -0.0714513 0.6075505 -0.1637751 0.0266337 -0.1425108 0.5414824 -1.0964926 -0.0469762 -0.1950477 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-0.000003641 -0.000123057 0.000102833 0.000005616 -0.000016004 0.000039413 0.000038533 0.000052875 0.000041803 -0.000088117 -0.000026337 -0.000155501 0.000004144 -0.000050227 0.000005169 -0.000020745 -0.000011491 -0.000016886 -0.000005682 0.000008563 0.000042227 -0.000025316 -0.000063916 0.000012118 -0.000009133 0.000066279 0.000006420 0.000042497 0.000015418 -0.000022818 -0.000099136 0.000017993 -0.000040650 -0.000015522 -0.000024464 0.000017505 0.000027376 0.000033909 0.000118305 -0.000072763 -0.000071419 -0.000094050 0.000088776 0.000076154 0.000039246 0.000036443 0.000059846 0.000070016 0.000013440 -0.000058701 -0.000218733 -0.000010257 0.000064007 0.000143909 0.000001233 -0.000037524 -0.000057493 0.000037994 0.000022984 0.000041976 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:.3616,2.0515,.5258;.8859,1.683,1.324;.9512,1.8958,-.2977;.9043,.2438,2.664;2.672,-.6051,.2925;2.6261,.139,-.3357;-1.5683,.3434,.4355;-.4416,1.4267,.4471;1.8007,-1.0253,.2049;-2.344,.6776,.905;1.6302,.845,2.4241;2.1723,.3094,1.8013;-2.0242,.3318,-2.3081;-2.6082,-.4066,-2.5217;-1.9335,.3122,-1.3316;1.8926,1.5119,-1.4571;2.2888,2.2456,-1.944;1.4136,.9441,-2.1184;.5587,-.152,-3.0808;-.3882,-.0256,-2.8342;.7855,-1.0325,-2.755;-1.1364,-.9545,.9496;-.0738,-1.409,.1231;-.6552,-.8473,2.2901;-2.1839,-1.8954,.9295; 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:.3616,2.0515,.5258;.8859,1.683,1.324;.9512,1.8958,-.2977;.9043,.2438,2.664;2.672,-.6051,.2925;2.6261,.139,-.3357;-1.5683,.3434,.4355;-.4416,1.4267,.4471;1.8007,-1.0253,.2049;-2.344,.6776,.905;1.6302,.845,2.4241;2.1723,.3094,1.8013;-2.0242,.3318,-2.3081;-2.6082,-.4066,-2.5217;-1.9335,.3122,-1.3316;1.8926,1.5119,-1.4571;2.2888,2.2456,-1.944;1.4136,.9441,-2.1184;.5587,-.152,-3.0808;-.3882,-.0256,-2.8342;.7855,-1.0325,-2.755;-1.1364,-.9545,.9496;-.0738,-1.409,.1231;-.6552,-.8473,2.2901;-2.1839,-1.8954,.9295; 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/ CONF15 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 51 820.2523712818 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) -0.0276043977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023704 0.000000 1.024673 1.636900 0.000000 2.852061 1.966435 3.391523 0.000000 3.528480 3.080493 3.092565 3.077187 0.000000 3.086721 2.857745 2.427536 3.460274 0.974960 0.000000 2.578799 2.933735 3.048821 3.330110 4.347402 4.269606 0.000000 1.020649 1.611491 1.647609 2.850458 3.721064 3.417824 1.563019 0.000000 3.411862 3.069851 3.083308 2.908853 0.971254 1.526156 3.643693 3.331445 0.000000 3.058018 3.408577 3.713289 3.719376 5.213471 5.150840 0.966319 2.095189 4.535233 0.000000 2.582409 1.570463 2.995552 0.972519 2.780657 3.017770 3.799512 2.922196 2.907291 4.257913 0.000000 2.817940 1.941480 2.900604 1.534950 1.833703 2.191304 3.982221 3.148726 2.113765 4.619024 0.984218 0.000000 4.084098 4.846261 3.916707 5.771068 5.449296 5.054968 2.781268 3.360688 4.773489 3.247396 6.000965 5.873473 0.000000 4.914113 5.600354 4.787085 6.296946 5.986561 5.698589 3.223182 4.107112 5.220605 3.603766 6.632575 6.484839 0.965361 0.000000 3.426790 4.108629 3.449449 4.901337 4.968910 4.670370 1.804805 2.575249 4.253712 2.303140 5.204795 5.164587 0.980838 1.545277 0.000000 2.562576 2.962636 1.542001 4.423542 2.854904 1.918438 4.113987 3.013539 3.034437 4.921752 3.946832 3.484482 4.178227 5.007044 4.011753 0.000000 3.138727 3.600658 2.149870 5.211257 3.643545 2.671696 4.915027 3.720611 3.943893 5.660186 4.634230 4.217833 4.732493 5.598898 4.684125 0.965579 0.000000 3.053644 3.560157 2.105846 4.860137 3.129910 2.301414 3.971776 3.202546 3.070167 4.830226 4.548792 4.042629 3.496993 4.261617 3.495931 0.994574 1.578029 0.000000 4.231064 4.782977 3.477572 5.768784 4.006346 3.448883 4.139349 3.992358 3.619512 5.000026 5.696209 5.162540 2.739040 3.225888 3.079974 2.680373 3.167639 1.690729 0.000000 4.020714 4.672633 3.452509 5.654502 4.413272 3.918648 3.495738 3.588728 3.876408 4.277998 5.699313 5.306253 1.755291 2.274021 2.181738 3.076075 3.621710 2.167730 0.986576 0.000000 4.522631 4.901228 3.826315 5.568497 3.609523 3.257810 4.196758 4.219769 3.129095 5.110122 5.573309 4.948077 3.155214 3.458782 3.350699 3.063351 3.696377 2.169489 0.965864 1.548439 0.000000 3.385184 3.344502 3.746682 2.922213 3.880374 4.123606 1.461257 2.530809 3.030855 2.030755 3.614702 3.642737 3.613238 3.810025 2.728378 4.587998 5.508636 4.418114 4.445418 3.967393 4.174187 0.000000 3.510970 3.453030 3.485573 3.185070 2.866022 3.145849 2.324226 2.877707 1.915097 3.181046 3.644023 3.288439 3.570027 3.797715 2.921869 3.859425 4.817724 3.574029 3.499298 3.279993 3.027106 1.420872 0.000000 3.542595 3.116169 4.098967 1.939711 3.888270 4.316749 2.385570 2.934837 3.226611 2.663853 2.846896 3.093706 4.940416 5.211654 4.011924 5.108632 6.013349 5.188805 5.550082 5.196633 5.249979 1.428218 2.312848 0.000000 4.713929 4.731222 5.070334 4.137929 5.064623 5.373667 2.373890 3.782164 4.142403 2.578138 4.928657 4.959593 3.932925 3.782443 3.169977 5.824380 6.738690 5.504054 5.161763 4.570156 4.810117 1.408275 2.310754 2.299338 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:.5667,-1.0448,1.7791;.0796,-1.8436,1.3635;1.4441,-.9454,1.2593;-1.49,-2.3428,.2893;.9205,-2.0146,-1.595;1.6637,-1.7689,-1.0138;-.9989,.865,1.0363;-.0205,-.245,1.5402;.3831,-1.2061,-1.624;-1.6308,1.0814,1.7346;-.7058,-2.8831,.4865;-.1515,-2.7818,-.3204;.879,2.8983,.7623;.4648,3.643,.3086;.165,2.2342,.8682;2.6739,-.8503,.3339;3.5303,-1.0217,.7457;2.7234,.0505,-.0846;2.6124,1.5439,-.8696;1.9859,2.075,-.323;2.1431,1.38,-1.6978;-1.6666,.5294,-.2193;-.6582,.3451,-1.2033;-2.4133,-.6824,-.1019;-2.5438,1.5516,-.6301; 0.7137363 0.6505760 0.4558672 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= 1.47D-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 -860.075390893486 -860.075390893 1 8.572687890017e+02 -3.678805660366e+03 1.141226278335e+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. PT71.700S Tue Apr 25 15:15:10 2023 -24.64665 -24.64375 -24.63985 -19.18014 -19.14008 -19.13399 -19.13367 -19.12698 -19.12668 -19.12374 -6.85814 -1.19835 -1.15632 -1.15236 -1.08533 -1.03073 -1.02617 -1.02255 -1.01364 -1.00723 -1.00403 -0.58133 -0.57838 -0.56973 -0.54933 -0.54144 -0.53698 -0.53247 -0.53067 -0.52392 -0.50143 -0.49730 -0.45222 -0.43653 -0.42512 -0.41948 -0.41497 -0.41183 -0.40582 -0.40105 -0.39323 -0.38649 -0.38266 -0.36989 -0.36479 -0.34380 -0.33545 -0.33148 -0.32733 -0.32493 -0.32123 -0.00620 0.02213 0.02388 0.03132 0.06068 0.07423 0.07987 0.09287 0.09721 0.11479 0.12673 0.12944 0.13560 0.14190 0.14690 0.15483 0.15890 0.16687 0.17148 0.17997 0.18587 0.19615 0.20005 0.20725 0.20904 0.21362 0.22183 0.23005 0.23628 0.23676 0.24278 0.24820 0.25753 0.26127 0.26745 0.27162 0.27228 0.27871 0.28297 0.29017 0.29222 0.29454 0.30097 0.30520 0.30984 0.31548 0.32306 0.33911 0.35686 0.36438 0.37694 0.39452 0.40077 0.41458 0.43754 0.44883 0.45312 0.47310 0.49577 0.50155 0.51030 0.51318 0.52117 0.52696 0.53352 0.54431 0.56392 0.56782 0.57228 0.57828 0.60168 0.61006 0.62781 0.63644 0.64490 0.65769 0.66409 0.68494 0.69478 0.75973 0.93211 0.94532 0.95816 0.97062 0.97346 0.97912 0.98440 0.99695 1.00054 1.01117 1.02802 1.03469 1.04099 1.04988 1.06013 1.07391 1.08729 1.10126 1.11097 1.13185 1.13830 1.15944 1.19587 1.21359 1.22059 1.23817 1.26354 1.29642 1.30873 1.31900 1.32908 1.33409 1.34237 1.34542 1.36297 1.36458 1.37314 1.37761 1.39096 1.40849 1.41848 1.42929 1.43489 1.45577 1.45665 1.47786 1.48271 1.49342 1.51408 1.52074 1.53217 1.54497 1.57479 1.59571 1.59845 1.61088 1.62638 1.63234 1.64970 1.68102 1.69868 1.72342 1.73910 1.75270 1.75675 1.77907 1.80206 1.87450 1.88956 1.94304 2.01018 2.02342 2.04076 2.05627 2.06127 2.10407 2.15006 2.17254 2.19014 2.21717 2.25271 2.29382 2.30669 2.32441 2.35085 2.37885 2.40292 2.45524 2.47955 2.49931 2.57006 2.61669 2.64174 2.66019 2.69390 2.70997 2.72863 2.73797 2.77022 2.79669 2.80996 2.83427 2.87310 2.93815 3.08208 3.09223 3.09755 3.10508 3.11333 3.12441 3.14108 3.14675 3.15500 3.18103 3.18617 3.20258 3.21671 3.28762 3.29504 3.30209 3.31636 3.33357 3.34195 3.37914 3.49212 3.50513 3.66918 3.67820 3.71977 3.73384 3.75395 3.78818 3.80336 3.80770 3.82618 3.83862 3.84992 3.86562 3.87714 3.89321 3.90211 3.90704 3.90893 3.92083 3.92442 3.94613 3.96605 3.96940 4.09537 4.22211 4.24432 4.36821 4.64823 4.66564 4.99602 5.00255 5.00514 5.02353 5.04632 5.10570 5.20679 5.32266 5.37998 5.39406 5.41266 5.41698 5.47428 5.54951 5.64088 5.65945 5.67505 5.67963 5.68143 5.69540 5.73801 6.31535 6.32892 6.34438 6.40765 6.43205 6.45713 6.48689 6.60782 6.65440 14.54866 49.88040 49.89614 49.90362 49.92070 49.93207 49.95824 49.98126 66.82782 66.84833 66.85127 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 -0.689129 0.467232 0.524408 0.326757 -0.651899 0.355751 -0.808674 0.517635 0.308023 0.335770 -0.676861 0.362987 -0.743452 0.319612 0.406912 -0.807206 0.368032 0.447329 -0.700538 0.423301 0.300601 0.980725 -0.464539 -0.470715 -0.432061 0.00000 5.0025 1.1774 4.5153 6.8410 -74.1952 -78.0409 -70.4421 -7.3139 -3.5027 -3.7068 0.0309 -3.8148 3.7840 -7.3139 -3.5027 -3.7068 55.5837 66.2092 5.5058 -3.8248 -42.3731 34.9005 -9.0299 14.5587 -1.6825 -24.5524 -1262.5376 -1256.2233 -483.2497 -104.0032 49.4723 -56.6755 -36.5850 -19.0479 -31.8743 -475.1551 -270.1404 -333.0049 3.2481 2.8688 -0.7205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0753909 RMSD=5.023e-09 Dipole=-0.0787804,2.2270979,-1.5092133 Quadrupole=2.4547078,2.4631677,-4.9178754,1.4691566,-4.3722557,3.537088 PG=C01 [X(B1F3H14O7)] 0 0.3615792075 2.0515329465 0.5257727006 0 0.8858954868 1.6829659345 1.3240336635 0 0.95120752 1.8957900099 -0.2976570471 0 0.9043332212 0.2438484926 2.6639839865 0 2.6719767558 -0.6051258229 0.2925367891 0 2.6261225869 0.139047773 -0.3356751392 0 -1.5682769868 0.3433998064 0.435549666 0 -0.4415845031 1.4266630004 0.447101323 0 1.8007008866 -1.0252754 0.204863246 0 -2.3439750241 0.6776151751 0.9049798304 0 1.6301813852 0.8450276708 2.4241489008 0 2.1722522311 0.3093525316 1.8013349161 0 -2.0241648234 0.3318305118 -2.3080767243 0 -2.6081567309 -0.4065859233 -2.5216576078 0 -1.9335324196 0.3121660313 -1.3316328604 0 1.8925664473 1.5119136045 -1.4570753419 0 2.2887876679 2.2455664316 -1.9440100478 0 1.4135804629 0.9441147944 -2.1184025707 0 0.5586855261 -0.1520079945 -3.0808132944 0 -0.3881737946 -0.0255983734 -2.8342176006 0 0.7855097991 -1.0324991614 -2.7549625041 0 -1.136366022 -0.9544545692 0.9496485357 0 -0.0737787291 -1.4089916675 0.1231008282 0 -0.6551515027 -0.8473364094 2.2900832419 0 -2.1839301216 -1.8954335134 0.929463733 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:.3616,2.0515,.5258;.8859,1.683,1.324;.9512,1.8958,-.2977;.9043,.2438,2.664;2.672,-.6051,.2925;2.6261,.139,-.3357;-1.5683,.3434,.4355;-.4416,1.4267,.4471;1.8007,-1.0253,.2049;-2.344,.6776,.905;1.6302,.845,2.4241;2.1723,.3094,1.8013;-2.0242,.3318,-2.3081;-2.6082,-.4066,-2.5217;-1.9335,.3122,-1.3316;1.8926,1.5119,-1.4571;2.2888,2.2456,-1.944;1.4136,.9441,-2.1184;.5587,-.152,-3.0808;-.3882,-.0256,-2.8342;.7855,-1.0325,-2.755;-1.1364,-.9545,.9496;-.0738,-1.409,.1231;-.6552,-.8473,2.2901;-2.1839,-1.8954,.9295; 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/ CONF15 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 51 820.2523712818 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) -0.0276043977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023704 0.000000 1.024673 1.636900 0.000000 2.852061 1.966435 3.391523 0.000000 3.528480 3.080493 3.092565 3.077187 0.000000 3.086721 2.857745 2.427536 3.460274 0.974960 0.000000 2.578799 2.933735 3.048821 3.330110 4.347402 4.269606 0.000000 1.020649 1.611491 1.647609 2.850458 3.721064 3.417824 1.563019 0.000000 3.411862 3.069851 3.083308 2.908853 0.971254 1.526156 3.643693 3.331445 0.000000 3.058018 3.408577 3.713289 3.719376 5.213471 5.150840 0.966319 2.095189 4.535233 0.000000 2.582409 1.570463 2.995552 0.972519 2.780657 3.017770 3.799512 2.922196 2.907291 4.257913 0.000000 2.817940 1.941480 2.900604 1.534950 1.833703 2.191304 3.982221 3.148726 2.113765 4.619024 0.984218 0.000000 4.084098 4.846261 3.916707 5.771068 5.449296 5.054968 2.781268 3.360688 4.773489 3.247396 6.000965 5.873473 0.000000 4.914113 5.600354 4.787085 6.296946 5.986561 5.698589 3.223182 4.107112 5.220605 3.603766 6.632575 6.484839 0.965361 0.000000 3.426790 4.108629 3.449449 4.901337 4.968910 4.670370 1.804805 2.575249 4.253712 2.303140 5.204795 5.164587 0.980838 1.545277 0.000000 2.562576 2.962636 1.542001 4.423542 2.854904 1.918438 4.113987 3.013539 3.034437 4.921752 3.946832 3.484482 4.178227 5.007044 4.011753 0.000000 3.138727 3.600658 2.149870 5.211257 3.643545 2.671696 4.915027 3.720611 3.943893 5.660186 4.634230 4.217833 4.732493 5.598898 4.684125 0.965579 0.000000 3.053644 3.560157 2.105846 4.860137 3.129910 2.301414 3.971776 3.202546 3.070167 4.830226 4.548792 4.042629 3.496993 4.261617 3.495931 0.994574 1.578029 0.000000 4.231064 4.782977 3.477572 5.768784 4.006346 3.448883 4.139349 3.992358 3.619512 5.000026 5.696209 5.162540 2.739040 3.225888 3.079974 2.680373 3.167639 1.690729 0.000000 4.020714 4.672633 3.452509 5.654502 4.413272 3.918648 3.495738 3.588728 3.876408 4.277998 5.699313 5.306253 1.755291 2.274021 2.181738 3.076075 3.621710 2.167730 0.986576 0.000000 4.522631 4.901228 3.826315 5.568497 3.609523 3.257810 4.196758 4.219769 3.129095 5.110122 5.573309 4.948077 3.155214 3.458782 3.350699 3.063351 3.696377 2.169489 0.965864 1.548439 0.000000 3.385184 3.344502 3.746682 2.922213 3.880374 4.123606 1.461257 2.530809 3.030855 2.030755 3.614702 3.642737 3.613238 3.810025 2.728378 4.587998 5.508636 4.418114 4.445418 3.967393 4.174187 0.000000 3.510970 3.453030 3.485573 3.185070 2.866022 3.145849 2.324226 2.877707 1.915097 3.181046 3.644023 3.288439 3.570027 3.797715 2.921869 3.859425 4.817724 3.574029 3.499298 3.279993 3.027106 1.420872 0.000000 3.542595 3.116169 4.098967 1.939711 3.888270 4.316749 2.385570 2.934837 3.226611 2.663853 2.846896 3.093706 4.940416 5.211654 4.011924 5.108632 6.013349 5.188805 5.550082 5.196633 5.249979 1.428218 2.312848 0.000000 4.713929 4.731222 5.070334 4.137929 5.064623 5.373667 2.373890 3.782164 4.142403 2.578138 4.928657 4.959593 3.932925 3.782443 3.169977 5.824380 6.738690 5.504054 5.161763 4.570156 4.810117 1.408275 2.310754 2.299338 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:.5667,-1.0448,1.7791;.0796,-1.8436,1.3635;1.4441,-.9454,1.2593;-1.49,-2.3428,.2893;.9205,-2.0146,-1.595;1.6637,-1.7689,-1.0138;-.9989,.865,1.0363;-.0205,-.245,1.5402;.3831,-1.2061,-1.624;-1.6308,1.0814,1.7346;-.7058,-2.8831,.4865;-.1515,-2.7818,-.3204;.879,2.8983,.7623;.4648,3.643,.3086;.165,2.2342,.8682;2.6739,-.8503,.3339;3.5303,-1.0217,.7457;2.7234,.0505,-.0846;2.6124,1.5439,-.8696;1.9859,2.075,-.323;2.1431,1.38,-1.6978;-1.6666,.5294,-.2193;-.6582,.3451,-1.2033;-2.4133,-.6824,-.1019;-2.5438,1.5516,-.6301; 0.7137363 0.6505760 0.4558672 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= 1.47D-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 -860.075390893486 -860.075390893 1 8.572687890017e+02 -3.678805660366e+03 1.141226278335e+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 7.7864 159.23 0.0544 0.000 49 52 0.13144 50 52 0.65693 50 54 0.18606 -859.789244646 2 Singlet-A 7.7940 159.08 0.0437 0.000 51 52 0.66858 51 53 0.13975 51 54 -0.14208 3 Singlet-A 7.8804 157.33 0.0198 0.000 48 52 -0.16659 49 52 0.64100 49 53 0.13897 50 52 -0.12398 4 Singlet-A 7.9623 155.71 0.0822 0.000 47 52 0.12812 48 52 0.65356 49 52 0.14615 49 53 0.12024 5 Singlet-A 8.1706 151.74 0.0215 0.000 47 52 0.65479 47 54 -0.14927 48 52 -0.13318 6 Singlet-A 8.3954 147.68 0.0807 0.000 46 52 0.65935 46 53 0.14443 7 Singlet-A 8.6507 143.32 0.0301 0.000 51 52 0.20732 51 53 -0.46559 51 54 0.47176 8 Singlet-A 8.7419 141.83 0.0062 0.000 51 53 0.48744 51 54 0.48054 9 Singlet-A 8.7491 141.71 0.0108 0.000 49 54 0.10638 50 52 -0.17203 50 53 -0.19415 50 54 0.61992 10 Singlet-A 8.7754 141.29 0.0154 0.000 49 52 0.11696 49 53 -0.34810 50 52 -0.10525 50 53 0.54069 50 54 0.15060 11 Singlet-A 8.7940 140.99 0.0183 0.000 48 53 -0.33752 49 53 0.44660 50 53 0.34636 50 54 0.10469 12 Singlet-A 8.8434 140.20 0.0060 0.000 47 53 0.10351 48 53 0.54708 48 55 -0.11582 49 52 -0.14545 49 53 0.32826 50 53 0.14285 13 Singlet-A 8.8809 139.61 0.0643 0.000 45 52 0.68153 45 53 -0.10255 14 Singlet-A 8.9177 139.03 0.0075 0.000 48 54 -0.39274 49 54 0.56269 15 Singlet-A 8.9658 138.29 0.0011 0.000 48 54 -0.13905 49 54 -0.11781 51 55 0.65648 16 Singlet-A 8.9717 138.20 0.0004 0.000 48 54 0.53616 49 54 0.35418 51 55 0.18444 17 Singlet-A 9.0347 137.23 0.0023 0.000 44 52 0.55860 47 53 0.21178 47 54 -0.26782 48 55 -0.15834 18 Singlet-A 9.0447 137.08 0.0010 0.000 44 52 0.38284 47 52 0.13748 47 53 -0.19466 47 54 0.49304 19 Singlet-A 9.0761 136.61 0.0094 0.000 46 52 0.10529 47 53 0.33995 47 54 0.30508 48 53 -0.13251 48 55 -0.20742 49 55 0.13994 50 55 0.39545 20 Singlet-A 9.0864 136.45 0.0081 0.000 47 53 -0.39917 47 54 -0.16216 50 55 0.52177 PT3595.900S Tue Apr 25 15:22:41 2023 -24.64665 -24.64375 -24.63985 -19.18014 -19.14008 -19.13399 -19.13367 -19.12698 -19.12668 -19.12374 -6.85814 -1.19835 -1.15632 -1.15236 -1.08533 -1.03073 -1.02617 -1.02255 -1.01364 -1.00723 -1.00403 -0.58133 -0.57838 -0.56973 -0.54933 -0.54144 -0.53698 -0.53247 -0.53067 -0.52392 -0.50143 -0.49730 -0.45222 -0.43653 -0.42512 -0.41948 -0.41497 -0.41183 -0.40582 -0.40105 -0.39323 -0.38649 -0.38266 -0.36989 -0.36479 -0.34380 -0.33545 -0.33148 -0.32733 -0.32493 -0.32123 -0.00620 0.02213 0.02388 0.03132 0.06068 0.07423 0.07987 0.09287 0.09721 0.11479 0.12673 0.12944 0.13560 0.14190 0.14690 0.15483 0.15890 0.16687 0.17148 0.17997 0.18587 0.19615 0.20005 0.20725 0.20904 0.21362 0.22183 0.23005 0.23628 0.23676 0.24278 0.24820 0.25753 0.26127 0.26745 0.27162 0.27228 0.27871 0.28297 0.29017 0.29222 0.29454 0.30097 0.30520 0.30984 0.31548 0.32306 0.33911 0.35686 0.36438 0.37694 0.39452 0.40077 0.41458 0.43754 0.44883 0.45312 0.47310 0.49577 0.50155 0.51030 0.51318 0.52117 0.52696 0.53352 0.54431 0.56392 0.56782 0.57228 0.57828 0.60168 0.61006 0.62781 0.63644 0.64490 0.65769 0.66409 0.68494 0.69478 0.75973 0.93211 0.94532 0.95816 0.97062 0.97346 0.97912 0.98440 0.99695 1.00054 1.01117 1.02802 1.03469 1.04099 1.04988 1.06013 1.07391 1.08729 1.10126 1.11097 1.13185 1.13830 1.15944 1.19587 1.21359 1.22059 1.23817 1.26354 1.29642 1.30873 1.31900 1.32908 1.33409 1.34237 1.34542 1.36297 1.36458 1.37314 1.37761 1.39096 1.40849 1.41848 1.42929 1.43489 1.45577 1.45665 1.47786 1.48271 1.49342 1.51408 1.52074 1.53217 1.54497 1.57479 1.59571 1.59845 1.61088 1.62638 1.63234 1.64970 1.68102 1.69868 1.72342 1.73910 1.75270 1.75675 1.77907 1.80206 1.87450 1.88956 1.94304 2.01018 2.02342 2.04076 2.05627 2.06127 2.10407 2.15006 2.17254 2.19014 2.21717 2.25271 2.29382 2.30669 2.32441 2.35085 2.37885 2.40292 2.45524 2.47955 2.49931 2.57006 2.61669 2.64174 2.66019 2.69390 2.70997 2.72863 2.73797 2.77022 2.79669 2.80996 2.83427 2.87310 2.93815 3.08208 3.09223 3.09755 3.10508 3.11333 3.12441 3.14108 3.14675 3.15500 3.18103 3.18617 3.20258 3.21671 3.28762 3.29504 3.30209 3.31636 3.33357 3.34195 3.37914 3.49212 3.50513 3.66918 3.67820 3.71977 3.73384 3.75395 3.78818 3.80336 3.80770 3.82618 3.83862 3.84992 3.86562 3.87714 3.89321 3.90211 3.90704 3.90893 3.92083 3.92442 3.94613 3.96605 3.96940 4.09537 4.22211 4.24432 4.36821 4.64823 4.66564 4.99602 5.00255 5.00514 5.02353 5.04632 5.10570 5.20679 5.32266 5.37998 5.39406 5.41266 5.41698 5.47428 5.54951 5.64088 5.65945 5.67505 5.67963 5.68143 5.69540 5.73801 6.31535 6.32892 6.34438 6.40765 6.43205 6.45713 6.48689 6.60782 6.65440 14.54866 49.88040 49.89614 49.90362 49.92070 49.93207 49.95824 49.98126 66.82782 66.84833 66.85127 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 -0.689129 0.467232 0.524408 0.326757 -0.651899 0.355751 -0.808674 0.517635 0.308023 0.335770 -0.676861 0.362987 -0.743452 0.319612 0.406912 -0.807206 0.368032 0.447329 -0.700538 0.423301 0.300601 0.980725 -0.464539 -0.470715 -0.432061 0.00000 5.0025 1.1774 4.5153 6.8410 -74.1952 -78.0409 -70.4421 -7.3139 -3.5027 -3.7068 0.0309 -3.8148 3.7840 -7.3139 -3.5027 -3.7068 55.5837 66.2092 5.5058 -3.8248 -42.3731 34.9005 -9.0299 14.5587 -1.6825 -24.5524 -1262.5376 -1256.2233 -483.2497 -104.0032 49.4723 -56.6755 -36.5850 -19.0479 -31.8743 -475.1551 -270.1404 -333.0049 3.2481 2.8688 -0.7205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0753909 RMSD=5.023e-09 PG=C01 [X(B1F3H14O7)] 0 0.3615792075 2.0515329465 0.5257727006 0 0.8858954868 1.6829659345 1.3240336635 0 0.95120752 1.8957900099 -0.2976570471 0 0.9043332212 0.2438484926 2.6639839865 0 2.6719767558 -0.6051258229 0.2925367891 0 2.6261225869 0.139047773 -0.3356751392 0 -1.5682769868 0.3433998064 0.435549666 0 -0.4415845031 1.4266630004 0.447101323 0 1.8007008866 -1.0252754 0.204863246 0 -2.3439750241 0.6776151751 0.9049798304 0 1.6301813852 0.8450276708 2.4241489008 0 2.1722522311 0.3093525316 1.8013349161 0 -2.0241648234 0.3318305118 -2.3080767243 0 -2.6081567309 -0.4065859233 -2.5216576078 0 -1.9335324196 0.3121660313 -1.3316328604 0 1.8925664473 1.5119136045 -1.4570753419 0 2.2887876679 2.2455664316 -1.9440100478 0 1.4135804629 0.9441147944 -2.1184025707 0 0.5586855261 -0.1520079945 -3.0808132944 0 -0.3881737946 -0.0255983734 -2.8342176006 0 0.7855097991 -1.0324991614 -2.7549625041 0 -1.136366022 -0.9544545692 0.9496485357 0 -0.0737787291 -1.4089916675 0.1231008282 0 -0.6551515027 -0.8473364094 2.2900832419 0 -2.1839301216 -1.8954335134 0.929463733 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:.3616,2.0515,.5258;.8859,1.683,1.324;.9512,1.8958,-.2977;.9043,.2438,2.664;2.672,-.6051,.2925;2.6261,.139,-.3357;-1.5683,.3434,.4355;-.4416,1.4267,.4471;1.8007,-1.0253,.2049;-2.344,.6776,.905;1.6302,.845,2.4241;2.1723,.3094,1.8013;-2.0242,.3318,-2.3081;-2.6082,-.4066,-2.5217;-1.9335,.3122,-1.3316;1.8926,1.5119,-1.4571;2.2888,2.2456,-1.944;1.4136,.9441,-2.1184;.5587,-.152,-3.0808;-.3882,-.0256,-2.8342;.7855,-1.0325,-2.755;-1.1364,-.9545,.9496;-.0738,-1.409,.1231;-.6552,-.8473,2.2901;-2.1839,-1.8954,.9295; 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/ CONF15 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 51 820.2523712818 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) -0.0276043977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023704 0.000000 1.024673 1.636900 0.000000 2.852061 1.966435 3.391523 0.000000 3.528480 3.080493 3.092565 3.077187 0.000000 3.086721 2.857745 2.427536 3.460274 0.974960 0.000000 2.578799 2.933735 3.048821 3.330110 4.347402 4.269606 0.000000 1.020649 1.611491 1.647609 2.850458 3.721064 3.417824 1.563019 0.000000 3.411862 3.069851 3.083308 2.908853 0.971254 1.526156 3.643693 3.331445 0.000000 3.058018 3.408577 3.713289 3.719376 5.213471 5.150840 0.966319 2.095189 4.535233 0.000000 2.582409 1.570463 2.995552 0.972519 2.780657 3.017770 3.799512 2.922196 2.907291 4.257913 0.000000 2.817940 1.941480 2.900604 1.534950 1.833703 2.191304 3.982221 3.148726 2.113765 4.619024 0.984218 0.000000 4.084098 4.846261 3.916707 5.771068 5.449296 5.054968 2.781268 3.360688 4.773489 3.247396 6.000965 5.873473 0.000000 4.914113 5.600354 4.787085 6.296946 5.986561 5.698589 3.223182 4.107112 5.220605 3.603766 6.632575 6.484839 0.965361 0.000000 3.426790 4.108629 3.449449 4.901337 4.968910 4.670370 1.804805 2.575249 4.253712 2.303140 5.204795 5.164587 0.980838 1.545277 0.000000 2.562576 2.962636 1.542001 4.423542 2.854904 1.918438 4.113987 3.013539 3.034437 4.921752 3.946832 3.484482 4.178227 5.007044 4.011753 0.000000 3.138727 3.600658 2.149870 5.211257 3.643545 2.671696 4.915027 3.720611 3.943893 5.660186 4.634230 4.217833 4.732493 5.598898 4.684125 0.965579 0.000000 3.053644 3.560157 2.105846 4.860137 3.129910 2.301414 3.971776 3.202546 3.070167 4.830226 4.548792 4.042629 3.496993 4.261617 3.495931 0.994574 1.578029 0.000000 4.231064 4.782977 3.477572 5.768784 4.006346 3.448883 4.139349 3.992358 3.619512 5.000026 5.696209 5.162540 2.739040 3.225888 3.079974 2.680373 3.167639 1.690729 0.000000 4.020714 4.672633 3.452509 5.654502 4.413272 3.918648 3.495738 3.588728 3.876408 4.277998 5.699313 5.306253 1.755291 2.274021 2.181738 3.076075 3.621710 2.167730 0.986576 0.000000 4.522631 4.901228 3.826315 5.568497 3.609523 3.257810 4.196758 4.219769 3.129095 5.110122 5.573309 4.948077 3.155214 3.458782 3.350699 3.063351 3.696377 2.169489 0.965864 1.548439 0.000000 3.385184 3.344502 3.746682 2.922213 3.880374 4.123606 1.461257 2.530809 3.030855 2.030755 3.614702 3.642737 3.613238 3.810025 2.728378 4.587998 5.508636 4.418114 4.445418 3.967393 4.174187 0.000000 3.510970 3.453030 3.485573 3.185070 2.866022 3.145849 2.324226 2.877707 1.915097 3.181046 3.644023 3.288439 3.570027 3.797715 2.921869 3.859425 4.817724 3.574029 3.499298 3.279993 3.027106 1.420872 0.000000 3.542595 3.116169 4.098967 1.939711 3.888270 4.316749 2.385570 2.934837 3.226611 2.663853 2.846896 3.093706 4.940416 5.211654 4.011924 5.108632 6.013349 5.188805 5.550082 5.196633 5.249979 1.428218 2.312848 0.000000 4.713929 4.731222 5.070334 4.137929 5.064623 5.373667 2.373890 3.782164 4.142403 2.578138 4.928657 4.959593 3.932925 3.782443 3.169977 5.824380 6.738690 5.504054 5.161763 4.570156 4.810117 1.408275 2.310754 2.299338 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:.5667,-1.0448,1.7791;.0796,-1.8436,1.3635;1.4441,-.9454,1.2593;-1.49,-2.3428,.2893;.9205,-2.0146,-1.595;1.6637,-1.7689,-1.0138;-.9989,.865,1.0363;-.0205,-.245,1.5402;.3831,-1.2061,-1.624;-1.6308,1.0814,1.7346;-.7058,-2.8831,.4865;-.1515,-2.7818,-.3204;.879,2.8983,.7623;.4648,3.643,.3086;.165,2.2342,.8682;2.6739,-.8503,.3339;3.5303,-1.0217,.7457;2.7234,.0505,-.0846;2.6124,1.5439,-.8696;1.9859,2.075,-.323;2.1431,1.38,-1.6978;-1.6666,.5294,-.2193;-.6582,.3451,-1.2033;-2.4133,-.6824,-.1019;-2.5438,1.5516,-.6301; 0.7137363 0.6505760 0.4558672 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= 4.84D-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 -860.080758940646 -860.115660522967 -0.034901582321 -860.115819172745 -0.000158649778 -860.115972710356 -0.000153537611 -860.115981098763 -0.000008388407 -860.115981965156 -0.000000866393 -860.115981992102 -0.000000026946 -860.115982002542 -0.000000010440 -860.115982002545 -0.000000000003 -860.115982002582 -0.000000000038 -860.115982003 10 8.571530832711e+02 -3.679122422639e+03 1.141618155230e+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. PT1560.800S Tue Apr 25 15:25:57 2023 -24.64471 -24.64179 -24.63801 -19.17950 -19.13973 -19.13322 -19.13197 -19.12678 -19.12639 -19.12351 -6.84790 -1.19458 -1.15332 -1.14931 -1.08413 -1.02979 -1.02459 -1.02104 -1.01193 -1.00583 -1.00280 -0.57924 -0.57597 -0.56843 -0.54826 -0.53947 -0.53566 -0.53123 -0.52908 -0.52148 -0.49857 -0.49442 -0.45155 -0.43562 -0.42423 -0.41886 -0.41472 -0.41099 -0.40553 -0.40072 -0.39268 -0.38585 -0.38228 -0.36905 -0.36378 -0.34394 -0.33537 -0.33097 -0.32735 -0.32512 -0.32139 -0.00659 0.02145 0.02319 0.03065 0.05881 0.07289 0.07734 0.09069 0.09436 0.11323 0.12478 0.12729 0.13227 0.13953 0.14405 0.15223 0.15419 0.16308 0.16919 0.17707 0.18189 0.19219 0.19540 0.20276 0.20464 0.21021 0.21652 0.22276 0.22707 0.23278 0.23784 0.24331 0.24779 0.25441 0.25682 0.25828 0.26516 0.27210 0.27251 0.28136 0.28436 0.28764 0.29043 0.29694 0.29936 0.30759 0.31474 0.32723 0.33891 0.35272 0.36635 0.38675 0.39261 0.40243 0.40530 0.42351 0.42688 0.43764 0.44733 0.45743 0.47788 0.48672 0.48943 0.49468 0.50155 0.50725 0.52480 0.52926 0.54039 0.54398 0.54847 0.55081 0.55834 0.57266 0.57760 0.58306 0.60063 0.60456 0.61948 0.62873 0.63301 0.65206 0.65530 0.66257 0.66913 0.67880 0.68452 0.69384 0.71037 0.72073 0.73080 0.74357 0.76289 0.77553 0.78559 0.80390 0.80940 0.82463 0.83300 0.84129 0.86056 0.86771 0.87622 0.88730 0.89339 0.90285 0.90811 0.91893 0.92872 0.94738 0.95327 0.96110 0.96822 0.97363 0.98806 0.99553 1.00612 1.01329 1.01798 1.02911 1.04434 1.04599 1.05998 1.06727 1.07374 1.08365 1.09114 1.09375 1.10846 1.11288 1.12063 1.12338 1.13392 1.14760 1.15756 1.16393 1.16610 1.18113 1.18399 1.19611 1.21343 1.22508 1.23404 1.24140 1.24272 1.25737 1.27907 1.28787 1.30124 1.30508 1.30667 1.32098 1.32619 1.33748 1.34306 1.35652 1.36192 1.36770 1.37525 1.38832 1.40006 1.40388 1.41555 1.41713 1.43582 1.44517 1.44916 1.46319 1.47274 1.48304 1.49030 1.49850 1.50892 1.53489 1.53717 1.55967 1.56867 1.57969 1.58956 1.60114 1.62073 1.62937 1.63952 1.64668 1.66284 1.67019 1.68461 1.69137 1.71582 1.72285 1.74794 1.75590 1.76798 1.79322 1.82426 1.84885 1.85011 1.87473 1.89360 1.91506 1.92625 1.94810 1.96675 1.98627 1.99921 2.04244 2.05194 2.09660 2.10853 2.14781 2.17067 2.20616 2.21694 2.22928 2.24030 2.26276 2.28328 2.30592 2.31058 2.34622 2.36949 2.39773 2.53448 2.56637 2.60159 2.67142 2.69754 2.72199 2.72816 2.74951 2.77667 2.78878 2.79965 2.80871 2.82691 2.84050 2.87428 2.88131 2.89851 2.92549 3.00213 3.03585 3.05375 3.10222 3.12685 3.14881 3.16025 3.18474 3.20733 3.22009 3.23450 3.27010 3.28796 3.30399 3.32261 3.32603 3.32980 3.34089 3.35852 3.39035 3.40688 3.42209 3.43622 3.44112 3.44937 3.46367 3.46732 3.48750 3.49322 3.50734 3.51906 3.52700 3.55846 3.57129 3.57345 3.60225 3.61487 3.63302 3.65156 3.81016 3.81235 3.83734 3.84312 3.86751 3.91091 3.93761 3.97618 4.02505 4.03853 4.05023 4.06238 4.10484 4.10928 4.13398 4.17417 4.18786 4.20444 4.21132 4.22288 4.24423 4.26422 4.27641 4.30865 4.32102 4.32330 4.35035 4.37244 4.39575 4.43816 4.63119 4.64021 4.64908 4.65827 4.66273 4.67177 4.67862 4.68874 4.69302 4.71115 4.74374 4.75024 4.75321 4.76693 4.78105 4.79631 4.83828 4.85597 4.87087 4.88016 4.89005 4.90358 4.91206 4.92798 4.94269 4.96307 4.97567 5.01011 5.01317 5.02402 5.04747 5.04952 5.06798 5.07633 5.11177 5.12974 5.15655 5.16540 5.17184 5.18814 5.21075 5.22222 5.23936 5.25236 5.26532 5.28792 5.30350 5.30810 5.31636 5.32973 5.33939 5.36843 5.37946 5.39128 5.39349 5.41105 5.42056 5.43010 5.43771 5.45164 5.45950 5.46401 5.48071 5.49588 5.50939 5.54194 5.56425 5.57879 5.58812 5.59554 5.60237 5.61503 5.61582 5.63164 5.67395 5.68311 5.70983 5.71713 5.74043 5.77175 5.79675 5.80735 5.82648 5.83311 5.84252 5.91799 5.94124 5.95410 5.97167 6.11922 6.41127 6.45194 6.49811 6.51265 6.56078 6.56864 6.64877 6.65523 6.65583 6.65947 6.67500 6.71272 6.72134 6.74612 6.76517 6.78016 6.79580 6.86533 6.87781 6.91202 6.93584 6.93968 6.96994 6.97799 6.99824 7.01170 7.02088 7.02787 7.05717 7.07192 7.09513 7.11114 7.11518 7.14601 7.16020 7.23632 7.34920 7.36198 7.38792 7.41710 7.44555 7.65940 8.05056 8.06558 14.36910 14.37960 14.38848 14.39023 14.39265 14.39547 14.40280 14.40435 14.40895 14.41935 14.42852 14.43921 14.44264 14.44448 14.45220 14.46675 14.48262 14.48711 14.50091 14.53893 14.59758 14.66801 14.67341 14.67621 14.68254 14.69620 14.70628 14.87159 14.89645 14.98626 15.04238 15.06497 15.07210 15.07397 15.09876 15.99801 19.33373 19.35013 19.36730 19.37284 19.37910 19.40408 19.40738 19.42566 19.44883 19.46509 19.51432 19.56144 19.58240 19.62768 19.64751 50.01469 50.03277 50.03926 50.05061 50.06945 50.07396 50.17124 66.99166 67.06393 67.07417 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 -0.813380 0.529436 0.585849 0.348683 -0.708669 0.350396 -1.073908 0.670907 0.338126 0.306683 -0.762137 0.393315 -0.811679 0.292879 0.510456 -0.803616 0.324411 0.502248 -0.761570 0.494247 0.283071 1.264613 -0.478748 -0.464720 -0.516892 -0.00000 5.1597 0.9794 4.5697 6.9616 -73.3329 -76.8308 -69.6796 -6.9843 -3.4288 -3.6108 -0.0518 -3.5497 3.6015 -6.9843 -3.4288 -3.6108 57.0660 62.4945 5.8490 -2.5626 -41.1950 34.4341 -8.4868 13.4632 -1.0629 -23.7144 -1250.2999 -1240.3179 -478.0416 -99.4587 48.1301 -53.4695 -35.7366 -18.4686 -30.7839 -470.1330 -268.9610 -328.2441 2.9823 2.6371 -0.9382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.115982 RMSD=2.369e-09 Dipole=0.0025809,2.2880653,-1.5054659 Quadrupole=2.3594876,2.3200827,-4.6795703,1.4184566,-4.1508182,3.4743783 PG=C01 [X(B1F3H14O7)] 0 0.3615792075 2.0515329465 0.5257727006 0 0.8858954868 1.6829659345 1.3240336635 0 0.95120752 1.8957900099 -0.2976570471 0 0.9043332212 0.2438484926 2.6639839865 0 2.6719767558 -0.6051258229 0.2925367891 0 2.6261225869 0.139047773 -0.3356751392 0 -1.5682769868 0.3433998064 0.435549666 0 -0.4415845031 1.4266630004 0.447101323 0 1.8007008866 -1.0252754 0.204863246 0 -2.3439750241 0.6776151751 0.9049798304 0 1.6301813852 0.8450276708 2.4241489008 0 2.1722522311 0.3093525316 1.8013349161 0 -2.0241648234 0.3318305118 -2.3080767243 0 -2.6081567309 -0.4065859233 -2.5216576078 0 -1.9335324196 0.3121660313 -1.3316328604 0 1.8925664473 1.5119136045 -1.4570753419 0 2.2887876679 2.2455664316 -1.9440100478 0 1.4135804629 0.9441147944 -2.1184025707 0 0.5586855261 -0.1520079945 -3.0808132944 0 -0.3881737946 -0.0255983734 -2.8342176006 0 0.7855097991 -1.0324991614 -2.7549625041 0 -1.136366022 -0.9544545692 0.9496485357 0 -0.0737787291 -1.4089916675 0.1231008282 0 -0.6551515027 -0.8473364094 2.2900832419 0 -2.1839301216 -1.8954335134 0.929463733