Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 8h2O-BF3/ CONF22 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.565,-1.8824,.1018;-.387,-1.2555,-.7053;.1319,-3.1592,.428;1.7958,-1.9289,-.5567;.7693,-1.1211,1.3722;1.0773,-.1217,1.2401;-.0491,-1.1286,2.0067;-1.0636,3.1866,1.2811;-.7343,2.3948,-2.2631;-1.2592,-1.0976,2.8605;-1.6475,-1.9801,2.8485;1.4585,1.2434,1.0305;.6016,1.7218,.9165;-1.8849,-.5305,2.3356;1.8811,1.2512,.1478;-.9584,2.3995,.736;-1.0635,2.705,-.2056;-1.1942,3.13,-1.7944;-2.1232,3.0234,-2.0227;.0929,1.0533,-2.9765;.9742,1.0662,-2.5581;-.3404,.2994,-2.5625;2.4836,.9279,-1.5372;3.3342,1.2693,-1.8345;2.6034,-.0273,-1.4742;-2.7909,.4637,1.3445;-2.1696,1.1899,1.1168;-2.8671,-.0488,.533; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084122/Gau-7553.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084122/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF22 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF22 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 15 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 13 15 16 26 23 17 27 18 19 21 22 23 24 25 27 28 1.3967 1.3871 1.3967 1.4951 1.0541 1.0356 1.4327 1.4813 0.9631 0.9857 1.73 0.9642 0.9943 0.988 0.9787 1.7104 1.6708 1.8185 0.9954 1.7537 1.6499 0.9625 0.9757 0.963 1.8275 0.9635 0.9648 0.9824 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 13 13 17 9 9 17 9 9 21 15 15 15 21 21 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 27 17 27 27 17 19 19 21 22 22 21 24 25 24 25 25 27 28 28 109.645 110.0683 110.8282 110.8195 108.1548 107.2873 114.5983 114.1392 108.3354 107.6178 102.8095 105.1889 104.326 104.7411 105.4632 111.3302 105.849 111.4244 108.5291 109.4905 110.125 103.2251 104.7714 106.0402 104.1714 102.3945 103.443 103.3275 121.0267 99.007 122.0015 102.3542 105.1521 103.5541 103.0693 104.3664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 18 12 10 12 16 20 16 5 5 18 12 10 12 16 20 16 6 7 9 13 14 15 17 21 27 6 7 9 13 14 15 17 21 27 12 10 20 16 26 23 18 23 26 12 10 20 16 26 23 18 23 26 20 8 5 2 1 1 2 1 1 20 8 5 2 1 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.3909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7591 175.9547 175.2821 174.5827 167.8974 176.8174 170.4747 175.993 178.8636 177.9318 180.1479 176.8251 183.5349 178.4074 181.0617 183.3667 178.0538 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 6 6 13 13 13 8 8 13 13 27 27 8 8 13 13 17 17 17 17 19 19 9 9 9 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 16 16 16 16 16 16 23 23 23 23 23 23 18 18 18 18 18 18 26 26 26 26 26 26 20 20 20 20 23 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 8 17 27 8 17 27 21 24 25 21 24 25 9 19 9 19 9 19 14 28 14 28 14 28 21 22 21 22 15 24 25 15 24 25 -58.2776 67.4752 -178.4953 -52.7425 61.9145 -172.3328 41.4408 -68.8979 169.1871 58.8485 85.7662 -24.5047 -42.2024 -152.4732 -46.5265 61.1877 -158.2181 -50.5039 131.0215 -111.5847 7.8691 -119.9174 -2.5235 116.9303 84.6095 -132.073 -19.2671 -22.482 120.8355 -126.3587 158.4259 -92.0567 38.5848 148.1022 -80.0729 29.4445 -98.7183 154.6813 24.3372 -82.2632 143.077 36.4767 -56.7804 50.1962 -166.9387 -59.9621 40.9981 -100.1926 142.3939 -63.6755 155.1338 37.7203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 933.2509322060 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.63D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 76 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00168 0.00231 0.00277 0.00328 0.00427 0.00542 0.00665 0.00708 0.00966 0.01143 0.01186 0.01284 0.01462 0.01639 0.01771 0.02004 0.02207 0.02424 0.02888 0.03199 0.03227 0.03395 0.03776 0.04041 0.04322 0.04859 0.05067 0.05187 0.05464 0.05708 0.05906 0.06101 0.06335 0.06555 0.06701 0.07056 0.07248 0.07600 0.07685 0.08287 0.08550 0.08931 0.09285 0.09882 0.10277 0.10693 0.11068 0.11442 0.11680 0.12025 0.12593 0.13400 0.17234 0.23718 0.25198 0.27046 0.32990 0.35587 0.38808 0.39926 0.44421 0.46773 0.46910 0.47363 0.48945 0.49011 0.50230 0.51560 0.52869 0.54467 0.54755 0.54826 0.55141 0.55286 0.55529 0.57110 0.77299 -2.42299302e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.69425 2.63047 2.65485 2.81666 1.97802 1.93044 2.77485 2.93558 1.82409 1.86548 3.31001 1.82538 1.86865 1.86296 1.85161 3.32047 3.32488 3.44503 1.86927 3.39742 3.26985 1.82392 1.84813 1.83239 3.47479 1.82463 1.83328 1.85554 1.83145 1.90992 1.90290 1.92478 1.94436 1.89654 1.88533 2.00154 1.99117 1.87798 1.94356 1.70733 1.84846 1.86937 1.81986 1.85872 2.03748 1.86045 2.10598 1.87450 1.73513 1.83088 1.71540 1.83900 1.92674 1.85051 1.92021 1.80249 1.60765 2.19813 1.72785 2.22555 1.75431 1.85572 1.78271 1.67108 1.81427 3.13425 3.02239 3.06042 3.06337 2.89946 2.85611 2.95804 2.89174 3.02241 3.14439 3.10795 3.21894 3.07267 3.27848 3.20197 3.18716 3.20138 3.17110 -1.06191 1.11530 3.12786 -0.97812 1.01610 -3.08987 0.89576 -1.02468 3.09204 1.17160 1.49708 -0.46741 -0.73753 -2.70202 -1.26390 0.55865 3.06163 -1.39900 2.19032 -1.97919 -0.08636 -2.16959 -0.05591 1.83692 1.46609 -2.28981 -0.29036 -0.44900 2.07829 -2.20544 2.98166 -1.40904 0.76923 2.66172 -1.01866 0.87383 -1.35001 -3.05902 0.89326 -0.81575 2.81569 1.10668 -1.26915 0.65016 3.02911 -1.33477 0.87218 -1.59348 2.59909 -1.09227 2.72525 0.63464 -0.00004 -0.00002 -0.00003 0.00004 -0.00005 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00005 0.00002 0.00002 -0.00001 -0.00004 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00022 -0.00006 -0.00016 0.00007 -0.00018 -0.00003 0.00032 0.00027 -0.00001 -0.00001 -0.00007 0.00001 0.00001 -0.00004 -0.00003 0.00015 -0.00020 -0.00015 -0.00006 0.00002 0.00037 -0.00002 0.00000 -0.00002 0.00019 0.00001 0.00002 -0.00002 0.00000 -0.00008 -0.00004 -0.00006 0.00011 0.00001 0.00006 0.00022 0.00004 0.00017 -0.00023 -0.00030 -0.00013 -0.00037 0.00019 0.00010 -0.00019 -0.00007 -0.00014 -0.00024 0.00053 0.00012 -0.00038 -0.00001 0.00022 -0.00030 0.00017 0.00002 0.00003 -0.00001 0.00017 -0.00006 0.00006 -0.00012 0.00005 -0.00034 -0.00013 0.00016 -0.00024 0.00032 -0.00007 0.00078 -0.00046 -0.00027 -0.00036 -0.00004 0.00019 -0.00015 -0.00025 -0.00016 -0.00013 -0.00018 -0.00027 -0.00010 -0.00054 -0.00012 0.00034 0.00001 0.00047 -0.00017 0.00029 -0.00058 -0.00019 -0.00024 0.00015 0.00023 0.00014 -0.00024 -0.00032 0.00030 0.00016 0.00050 0.00036 -0.00004 -0.00041 -0.00012 0.00005 -0.00032 -0.00004 -0.00016 -0.00018 -0.00022 0.00027 0.00026 0.00021 -0.00009 -0.00027 0.00021 0.00002 -0.00028 -0.00047 -0.00031 0.00010 -0.00030 0.00011 -0.00033 0.00008 -0.00034 -0.00033 -0.00045 -0.00044 -0.00009 -0.00015 0.00009 -0.00016 -0.00023 0.00002 -0.00017 -0.00005 -0.00005 0.00011 -0.00006 0.00003 0.00015 -0.00021 -0.00002 -0.00001 -0.00007 0.00000 0.00002 -0.00002 0.00000 0.00025 -0.00026 0.00017 -0.00006 0.00024 0.00024 -0.00000 -0.00006 -0.00000 0.00038 -0.00002 -0.00004 0.00000 -0.00001 0.00007 0.00006 0.00000 -0.00000 -0.00011 -0.00002 -0.00001 -0.00010 0.00007 -0.00040 -0.00008 -0.00003 0.00007 -0.00029 -0.00008 -0.00002 0.00003 -0.00010 -0.00010 0.00005 0.00014 0.00009 0.00000 0.00019 0.00029 0.00001 -0.00002 -0.00017 0.00004 0.00018 0.00008 -0.00022 0.00007 -0.00001 0.00008 0.00006 -0.00005 0.00027 0.00007 -0.00025 -0.00022 0.00025 -0.00011 -0.00010 -0.00010 -0.00009 0.00010 0.00015 -0.00009 -0.00007 0.00042 -0.00014 0.00012 0.00026 -0.00023 -0.00023 -0.00024 -0.00025 -0.00016 -0.00017 -0.00022 -0.00006 -0.00015 0.00001 -0.00009 0.00010 0.00003 0.00023 -0.00002 0.00004 0.00052 0.00058 0.00007 0.00008 0.00019 -0.00032 -0.00031 -0.00020 0.00002 0.00001 0.00023 -0.00001 -0.00003 0.00020 0.00004 0.00010 0.00003 0.00009 -0.00001 0.00005 0.00003 -0.00006 0.00004 -0.00005 -0.00004 -0.00013 0.00014 0.00026 -0.00013 -0.00001 -0.00025 -0.00014 -0.00009 -0.00027 -0.00016 -0.00012 0.00005 -0.00011 -0.00021 0.00017 -0.00025 0.00000 0.00046 0.00006 -0.00002 -0.00002 -0.00014 0.00001 0.00003 -0.00006 -0.00003 0.00039 -0.00046 0.00002 -0.00012 0.00026 0.00061 -0.00003 -0.00006 -0.00003 0.00057 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00011 -0.00010 0.00005 0.00021 -0.00005 0.00023 -0.00063 -0.00038 -0.00016 -0.00030 -0.00010 0.00002 -0.00021 -0.00004 -0.00024 -0.00034 0.00058 0.00026 -0.00029 -0.00001 0.00041 -0.00001 0.00018 -0.00001 -0.00013 0.00003 0.00035 0.00002 -0.00015 -0.00005 0.00004 -0.00026 -0.00007 0.00011 0.00003 0.00039 -0.00032 0.00055 -0.00021 -0.00038 -0.00046 -0.00014 0.00010 -0.00006 -0.00010 -0.00025 -0.00020 0.00024 -0.00041 0.00002 -0.00028 -0.00035 0.00011 -0.00024 0.00022 -0.00034 0.00012 -0.00080 -0.00025 -0.00039 0.00016 0.00013 0.00025 -0.00021 -0.00009 0.00028 0.00020 0.00102 0.00094 0.00003 -0.00032 0.00007 -0.00027 -0.00063 -0.00024 -0.00014 -0.00017 0.00001 0.00026 0.00023 0.00041 -0.00004 -0.00017 0.00024 0.00011 -0.00030 -0.00042 -0.00028 0.00004 -0.00026 0.00006 -0.00037 -0.00005 -0.00020 -0.00008 -0.00058 -0.00045 -0.00033 -0.00029 -0.00000 -0.00043 -0.00039 -0.00010 2.69429 2.63037 2.65464 2.81683 1.97777 1.93044 2.77532 2.93565 1.82406 1.86546 3.30987 1.82539 1.86868 1.86291 1.85158 3.32087 3.32442 3.44505 1.86914 3.39768 3.27047 1.82389 1.84807 1.83236 3.47536 1.82463 1.83326 1.85553 1.83143 1.90991 1.90292 1.92472 1.94447 1.89643 1.88538 2.00175 1.99112 1.87821 1.94292 1.70695 1.84830 1.86907 1.81977 1.85874 2.03727 1.86041 2.10574 1.87417 1.73571 1.83114 1.71512 1.83898 1.92715 1.85050 1.92039 1.80248 1.60752 2.19816 1.72820 2.22557 1.75415 1.85567 1.78276 1.67081 1.81420 3.13436 3.02242 3.06081 3.06305 2.90001 2.85591 2.95765 2.89129 3.02228 3.14449 3.10790 3.21884 3.07242 3.27828 3.20221 3.18674 3.20140 3.17082 -1.06226 1.11541 3.12762 -0.97790 1.01577 -3.08975 0.89496 -1.02494 3.09165 1.17176 1.49721 -0.46716 -0.73774 -2.70211 -1.26362 0.55885 3.06265 -1.39806 2.19035 -1.97952 -0.08629 -2.16986 -0.05655 1.83669 1.46594 -2.28998 -0.29036 -0.44873 2.07853 -2.20503 2.98161 -1.40921 0.76947 2.66183 -1.01895 0.87341 -1.35029 -3.05897 0.89299 -0.81569 2.81532 1.10663 -1.26935 0.65008 3.02853 -1.33522 0.87185 -1.59377 2.59909 -1.09270 2.72486 0.63454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000014 0.001597 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.205652e-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 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 15 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 13 15 16 26 23 17 27 18 19 21 22 23 24 25 27 28 1.4257 1.392 1.4049 1.4905 1.0467 1.0215 1.4684 1.5534 0.9653 0.9872 1.7516 0.9659 0.9888 0.9858 0.9798 1.7571 1.7595 1.823 0.9892 1.7978 1.7303 0.9652 0.978 0.9697 1.8388 0.9656 0.9701 0.9819 0.9692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 13 13 17 9 9 17 9 9 21 15 15 15 21 21 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 27 17 27 27 17 19 19 21 22 22 21 24 25 24 25 25 27 28 28 109.4303 109.0283 110.2815 111.4038 108.6636 108.0217 114.6798 114.0858 107.6003 111.3576 97.8229 105.9091 107.107 104.2705 106.4966 116.7391 106.5961 120.6637 107.401 99.4157 104.9019 98.2852 105.3668 110.3943 106.0263 110.0197 103.2752 92.1116 125.9438 98.9983 127.5148 100.5143 106.325 102.142 95.7458 103.9502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 18 12 10 12 16 20 16 5 5 18 12 10 12 16 20 6 7 9 13 14 15 17 21 27 6 7 9 13 14 15 17 21 12 10 20 16 26 23 18 23 26 12 10 20 16 26 23 18 23 20 8 5 2 1 1 2 1 1 20 8 5 2 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.5793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1703 175.349 175.5179 166.1268 163.6433 169.483 165.6847 173.1716 180.1603 178.0727 184.4315 176.0511 187.8429 183.4592 182.6107 183.4255 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 6 6 13 13 13 8 8 13 13 27 27 8 8 13 13 17 17 17 17 19 19 9 9 9 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 16 16 16 16 16 16 23 23 23 23 23 23 18 18 18 18 18 18 26 26 26 26 26 26 20 20 20 20 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 8 17 27 8 17 27 21 24 25 21 24 25 9 19 9 19 9 19 14 28 14 28 14 28 21 22 21 22 15 24 25 15 24 -60.8429 63.9021 179.213 -56.042 58.2184 -177.0367 51.3232 -58.71 177.1607 67.1275 85.7764 -26.7805 -42.2574 -154.8143 -72.416 32.0085 175.4187 -80.1568 125.4959 -113.3995 -4.9479 -124.3082 -3.2036 105.2479 84.0005 -131.1965 -16.6366 -25.7255 119.0775 -126.3626 170.8363 -80.732 44.0734 152.5051 -58.3647 50.067 -77.3501 -175.2687 51.1798 -46.7388 161.3269 63.4083 -72.7167 37.2514 173.5554 -76.4766 49.9725 -91.2999 148.9171 -62.5824 156.1452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0286099928 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.565,-1.8824,.1018;-.387,-1.2555,-.7053;.1319,-3.1592,.428;1.7958,-1.9289,-.5567;.7693,-1.121,1.3722;1.0773,-.1217,1.2401;-.0491,-1.1286,2.0067;-1.0636,3.1866,1.2811;-.7343,2.3948,-2.2631;-1.2592,-1.0976,2.8605;-1.6475,-1.9801,2.8485;1.4585,1.2434,1.0305;.6016,1.7218,.9165;-1.8849,-.5305,2.3356;1.8811,1.2512,.1478;-.9584,2.3995,.736;-1.0635,2.705,-.2056;-1.1942,3.13,-1.7944;-2.1232,3.0234,-2.0227;.0929,1.0533,-2.9765;.9742,1.0662,-2.5581;-.3404,.2994,-2.5625;2.4837,.9279,-1.5372;3.3342,1.2693,-1.8345;2.6034,-.0273,-1.4742;-2.7909,.4637,1.3445;-2.1696,1.1898,1.1168;-2.8671,-.0488,.533; 0.000000 1.396677 0.000000 1.387106 2.275391 0.000000 1.396677 2.289137 2.291709 0.000000 1.495090 2.381378 2.334891 2.329603 0.000000 2.158319 2.685910 3.283238 2.647801 1.054074 0.000000 2.138712 2.735913 2.578455 3.258129 1.035584 1.694190 0.000000 5.453237 4.912816 6.513460 6.141817 4.682226 3.940733 4.491759 0.000000 5.057214 3.983964 6.232043 5.292217 5.276082 4.678299 5.578036 3.646481 0.000000 3.399184 3.674375 3.478880 4.658541 2.516060 3.006237 1.481336 4.570186 6.222832 0.000000 3.528390 3.839782 3.227326 4.843054 2.959496 3.669536 1.997192 5.430659 6.789867 0.964249 0.000000 3.381026 3.558521 4.637369 3.563188 2.486408 1.432681 2.975209 3.193691 4.120885 4.026779 4.831496 0.000000 3.695291 3.531509 4.927739 4.113866 2.883978 1.931119 3.120294 2.247526 3.513863 3.897492 4.742885 0.988003 0.000000 3.580501 3.466533 3.823166 4.885614 2.884764 3.184651 1.958607 3.950047 5.570385 0.994317 1.555906 4.003534 3.642682 0.000000 3.399081 3.486479 4.752843 3.258303 2.891848 1.929756 3.583919 3.701551 3.736395 4.768366 5.494232 0.978687 1.565116 4.705743 0.000000 4.588913 3.970299 5.672977 5.290754 3.972917 3.279390 3.858621 0.963142 3.007440 4.102934 4.911117 2.695284 1.710359 3.464443 3.118866 0.000000 4.877589 4.048819 6.018176 5.456381 4.526256 3.829212 4.540833 1.562754 2.106655 4.888627 5.623032 3.166180 2.235690 4.195289 3.302938 0.995433 0.000000 5.640455 4.590245 6.800797 6.005380 5.652785 4.994102 5.821936 3.078847 0.985737 6.288490 6.919210 4.310014 3.543584 5.561769 4.093875 2.644271 1.649899 0.000000 5.983886 4.801979 7.022468 6.483280 6.088342 5.547962 6.146257 3.473403 1.543327 6.447857 6.999299 5.031753 4.213928 5.628653 4.887333 3.058807 2.127468 0.962488 0.000000 4.279848 3.273989 5.416321 4.201047 4.908783 4.486528 5.441753 4.900570 1.729967 6.365937 6.794213 4.237554 3.982574 5.885445 3.605297 4.086562 3.426857 2.714137 3.114785 0.000000 3.992154 3.267461 5.242173 3.694803 4.502631 3.980984 5.167409 4.836180 2.184308 6.247597 6.736914 3.625499 3.555525 5.888398 2.859871 4.045244 3.517475 3.089419 3.702840 0.975678 0.000000 3.560700 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3.466673 1.759451 4.541150 2.774983 3.171400 4.222267 4.251957 4.239990 4.690455 3.537657 5.588946 6.540547 5.563539 0.000000 4.014929 3.209266 4.865845 4.999422 3.614033 3.329034 3.228282 2.435986 3.477101 3.042678 3.740510 3.463180 2.711694 2.187825 3.956548 1.797835 2.263922 3.532361 3.682401 3.964157 4.322728 3.426512 5.151356 6.067940 5.276431 0.981910 0.000000 3.019692 1.990656 3.673346 4.133642 3.137883 3.232083 2.836321 3.885728 3.726106 2.916664 3.334003 3.867265 3.412698 2.091977 4.176942 3.088711 3.340503 4.135334 4.229026 3.563204 4.025171 2.752399 4.976078 5.939475 4.859620 0.969159 1.536961 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8083,-.7008,-.3556;-.8354,-.2678,-1.3035;-3.0835,-.5014,-.8769;-1.5835,-2.0545,-.0543;-1.682,.0799,.9078;-.757,-.0135,1.3887;-1.8762,1.0773,.8027;2.5228,2.4101,1.4069;3.1024,-.3081,-.9969;-1.9821,2.6163,.6195;-2.7866,2.8594,.1434;.5441,-.1519,2.0552;1.1493,.5129,1.6506;-1.2413,2.7263,-.0262;.8682,-1.032,1.7717;2.0818,1.7635,.842;2.7916,1.3129,.3209;3.7933,.3247,-.6862;4.0652,.8132,-1.4729;1.8137,-1.4322,-1.3762;1.6661,-1.9575,-.5646;.9776,-.9537,-1.4868;1.0044,-2.6751,.9938;1.2849,-3.4883,1.4322;.0748,-2.8043,.7484;.1695,2.4618,-1.0437;.8726,2.2878,-.3808;-.092,1.5784,-1.3444; 0.6366321 0.4773648 0.3672364 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.34D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 2.39828005e+00 8.15351075e-01 3.70531963e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002117463 0.003647132 0.005714309 -0.005699197 0.006242914 -0.005903059 -0.002886487 -0.009349067 0.003191325 0.007543211 0.001493916 -0.005451400 0.000265301 0.000998218 0.002552464 -0.001357294 -0.003761244 -0.000625013 0.002535243 -0.000284818 -0.003262213 -0.000260993 0.002189628 0.001645137 0.000841352 -0.001174608 -0.001058865 -0.001248016 0.000618993 0.002708086 -0.000720328 -0.002395763 0.000779919 0.001522642 0.002184550 0.000832610 -0.000735170 0.000756574 0.000144113 -0.000043024 0.000400493 0.000190923 0.000838982 0.000310810 -0.001553704 -0.000211066 -0.001200236 0.000622252 0.000165179 0.000222468 0.000653002 0.000924740 0.002054112 -0.000239958 -0.003146113 0.000473081 -0.001141444 -0.000635486 0.001545704 -0.002058217 0.003468573 0.000270225 0.001445591 -0.002130811 -0.003950560 0.001766294 -0.002001908 0.001172564 0.000667294 0.002221763 0.001833989 -0.000980153 -0.000280373 -0.004831527 0.000958521 -0.001889065 0.000223625 0.001655671 0.001920843 0.002157451 -0.000538813 -0.001119962 -0.001848622 -0.002714674 0.009349067 0.002586043 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.559296437403 -936.559300032444 -0.000003595040 -936.559300028657 0.000000003787 -936.559300077526 -0.000000048869 -936.559300078215 -0.000000000689 -936.559300078233 -0.000000000018 -936.559300078231 0.000000000002 -936.559300078 7 9.335158604981e+02 -4.115951358687e+03 1.297782907794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53821.300S Fri May 5 11:43:52 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.960095 -0.420501 -0.417001 -0.428315 -0.969757 0.588178 0.587673 0.333255 0.438935 -0.773898 0.326147 -0.798039 0.432006 0.451279 0.394341 -0.798942 0.487340 -0.769686 0.321442 -0.662500 0.375648 0.299591 -0.650026 0.354351 0.314033 -0.657680 0.391644 0.290387 -0.00000 -24.65865 -24.65623 -24.65115 -19.16490 -19.14288 -19.13573 -19.13213 -19.12964 -19.12428 -19.12291 -19.12241 -6.87460 -1.21257 -1.16946 -1.16729 -1.06569 -1.03413 -1.02734 -1.02476 -1.01722 -1.00904 -1.00568 -1.00093 -0.59768 -0.58088 -0.55691 -0.54924 -0.54456 -0.54000 -0.53897 -0.53272 -0.52702 -0.52305 -0.51302 -0.50379 -0.44602 -0.43964 -0.43675 -0.42684 -0.42395 -0.41216 -0.40879 -0.40250 -0.39936 -0.39494 -0.38668 -0.38076 -0.37718 -0.37319 -0.33902 -0.33770 -0.33422 -0.32980 -0.32600 -0.32244 -0.32070 -0.00496 0.01904 0.02391 0.03388 0.05256 0.06697 0.07543 0.08832 0.09346 0.10522 0.11242 0.11867 0.12827 0.13777 0.14030 0.14661 0.14893 0.15820 0.16395 0.17078 0.17193 0.17754 0.18188 0.19184 0.19876 0.20278 0.20901 0.21428 0.22182 0.22530 0.23034 0.23485 0.24220 0.24245 0.25106 0.25806 0.26068 0.26418 0.26842 0.27291 0.27821 0.28204 0.28474 0.28784 0.29022 0.29505 0.29905 0.30298 0.30390 0.31589 0.32002 0.33736 0.34235 0.36027 0.36453 0.37847 0.39291 0.40296 0.41999 0.43374 0.43884 0.44637 0.46381 0.48030 0.48878 0.50188 0.50872 0.51521 0.53251 0.53691 0.53958 0.55405 0.55885 0.56692 0.57531 0.58471 0.58890 0.60134 0.60286 0.61821 0.62914 0.65353 0.67355 0.68415 0.69124 0.70633 0.71194 0.77811 0.92705 0.93590 0.94925 0.96442 0.97575 0.98293 0.98462 0.99439 1.01223 1.01826 1.03435 1.04218 1.04661 1.05710 1.06748 1.07436 1.07934 1.08783 1.10043 1.10731 1.11600 1.11795 1.12121 1.14227 1.16410 1.17606 1.22727 1.23649 1.25853 1.26530 1.28345 1.28656 1.30524 1.31244 1.31912 1.32906 1.33478 1.34197 1.35649 1.35921 1.36601 1.37470 1.38682 1.39459 1.39766 1.40334 1.41526 1.42844 1.43669 1.44890 1.45169 1.47542 1.48369 1.49976 1.51561 1.52482 1.54132 1.55935 1.57218 1.58168 1.59931 1.61231 1.62620 1.63557 1.64833 1.67777 1.68166 1.70239 1.71672 1.73970 1.74846 1.76718 1.78397 1.81775 1.84008 1.85404 1.88120 2.00066 2.00816 2.01916 2.02046 2.03114 2.05567 2.08493 2.12616 2.15029 2.18739 2.20160 2.21627 2.24986 2.27875 2.30748 2.31361 2.34747 2.35782 2.37081 2.40612 2.41694 2.44262 2.45711 2.53747 2.59582 2.61066 2.65290 2.67417 2.69848 2.70332 2.72490 2.73460 2.75377 2.77488 2.78104 2.83113 2.86258 2.87108 2.94360 3.06899 3.07967 3.09242 3.10209 3.10406 3.11408 3.13052 3.13780 3.14508 3.15141 3.16314 3.16893 3.18045 3.20310 3.23509 3.27415 3.30224 3.30895 3.31695 3.32089 3.33139 3.36160 3.37519 3.45308 3.61368 3.67732 3.67861 3.69777 3.71573 3.72154 3.73903 3.77400 3.79572 3.80006 3.81288 3.82388 3.82945 3.83223 3.87913 3.89128 3.90689 3.91694 3.92692 3.93165 3.93472 3.94312 3.94754 3.96004 3.97502 4.08124 4.23644 4.24840 4.38570 4.64343 4.65383 4.99199 5.00009 5.00790 5.00990 5.03287 5.04808 5.07306 5.09857 5.35450 5.38133 5.39432 5.42692 5.43752 5.46237 5.48842 5.55448 5.62749 5.64441 5.65091 5.66206 5.67701 5.69314 5.73524 5.78435 6.32019 6.32178 6.34939 6.40685 6.43098 6.44630 6.49459 6.62376 6.65421 14.55378 49.86723 49.88105 49.90530 49.92284 49.92857 49.93634 49.94739 49.97991 66.82478 66.84092 66.85011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.011586 -0.462788 -0.394714 -0.429293 -0.897944 0.571006 0.562785 0.345899 0.414844 -0.736940 0.329360 -0.769427 0.413853 0.392595 0.386897 -0.779764 0.445030 -0.746988 0.319040 -0.662158 0.361125 0.296965 -0.683144 0.371080 0.318688 -0.632617 0.370538 0.284487 -0.00000 1.85679373e+00 4.59434722e-01 1.09747499e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7195 1.1678 2.7895 5.6052 -80.7393 -63.1136 -82.1432 -2.2495 1.4257 -8.3005 -5.4073 12.2184 -6.8112 -2.2495 1.4257 -8.3005 12.3636 -59.7680 -10.7634 23.1460 68.1768 2.3112 19.7190 -4.5630 43.6547 0.7153 -1935.1148 -1091.7986 -641.2635 27.3489 -66.2500 -57.4186 -78.5993 8.1605 -19.7373 -388.1837 -358.7086 -301.5517 -48.9850 98.0552 40.2146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5593001 1.161E-9 2.612E-5 8.1727854,-4.429133,-3.7436524,0.6782861,-7.1845341,-1.3698227 C01 [X(B1F3H16O8)] 0.1434495 2.1867439 0.2465519 -0.000016945 -0.000012935 -0.000078597 0.000037190 -0.000017032 0.000012473 0.000022297 0.000023733 0.000001621 -0.000020416 0.000010776 0.000010546 0.000023181 0.000066104 0.000033258 -0.000001573 -0.000054933 -0.000016141 -0.000026927 -0.000030786 0.000000517 -0.000001626 -0.000020729 0.000005074 -0.000021019 -0.000004737 -0.000001248 0.000000641 0.000030279 0.000046893 0.000027293 -0.000023336 -0.000029541 0.000003887 0.000045600 0.000019491 0.000023246 -0.000006155 -0.000006694 0.000002774 0.000006042 -0.000047790 -0.000021056 -0.000004374 0.000002438 -0.000045094 0.000034399 -0.000053018 0.000029150 -0.000012597 0.000066657 -0.000012042 -0.000003495 -0.000015119 0.000001179 -0.000002422 -0.000002559 0.000024995 0.000035394 0.000026853 -0.000050332 -0.000020780 -0.000018893 0.000010950 -0.000004279 -0.000004651 0.000039804 -0.000027978 0.000022085 -0.000015086 0.000015034 0.000003645 -0.000004232 0.000021063 -0.000021079 -0.000007415 -0.000007431 0.000004390 -0.000010787 -0.000027465 0.000018649 0.000007963 -0.000006961 0.000020740 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5172,-1.8648,.0321;-.558,-1.2713,-.692;.1927,-3.1815,.3464;1.6857,-1.7962,-.7448;.7613,-1.1183,1.2989;1.0269,-.1141,1.1702;-.0186,-1.1496,1.9581;-1.1806,3.306,1.419;-.8435,2.3981,-2.1258;-1.2612,-1.0308,2.8827;-1.6499,-1.8966,3.0626;1.399,1.2933,.9783;.5611,1.8073,.9035;-1.8674,-.5902,2.2376;1.818,1.3138,.0928;-1.0196,2.5695,.8161;-1.1257,2.9263,-.1004;-1.1955,3.2598,-1.7969;-2.1126,3.2923,-2.0958;-.0958,.8789,-2.574;.8486,.9614,-2.3337;-.412,.1693,-1.9937;2.4969,.8321,-1.5291;3.3503,1.1042,-1.8898;2.5521,-.1267,-1.3918;-2.5318,.2429,.8375;-2.057,1.1019,.8638;-2.0448,-.2732,.1774; Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 8h2O-BF3/ CONF22 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5172,-1.8648,.0321;-.558,-1.2713,-.692;.1927,-3.1815,.3464;1.6857,-1.7962,-.7448;.7613,-1.1183,1.2989;1.0269,-.1141,1.1702;-.0186,-1.1496,1.9581;-1.1806,3.306,1.419;-.8435,2.3981,-2.1258;-1.2612,-1.0308,2.8827;-1.6499,-1.8966,3.0626;1.399,1.2933,.9783;.5611,1.8073,.9035;-1.8674,-.5902,2.2376;1.818,1.3138,.0928;-1.0196,2.5696,.8161;-1.1257,2.9263,-.1004;-1.1955,3.2598,-1.7969;-2.1126,3.2923,-2.0958;-.0958,.8789,-2.574;.8486,.9614,-2.3337;-.412,.1693,-1.9937;2.4969,.8321,-1.5291;3.3502,1.1042,-1.8898;2.5521,-.1267,-1.3918;-2.5318,.2429,.8375;-2.057,1.1019,.8638;-2.0448,-.2732,.1774; Optimization 8h2O-BF3/ CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF22/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 15 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 13 15 16 26 23 17 27 18 19 21 22 23 24 25 27 28 1.4257 1.392 1.4049 1.4905 1.0467 1.0215 1.4684 1.5534 0.9653 0.9872 1.7516 0.9659 0.9888 0.9858 0.9798 1.7571 1.7595 1.823 0.9892 1.7978 1.7303 0.9652 0.978 0.9697 1.8388 0.9656 0.9701 0.9819 0.9692 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 13 13 17 9 9 17 9 9 21 15 15 15 21 21 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 27 17 27 27 17 19 19 21 22 22 21 24 25 24 25 25 27 28 28 109.4303 109.0283 110.2815 111.4038 108.6636 108.0217 114.6798 114.0858 107.6003 111.3576 97.8229 105.9091 107.107 104.2705 106.4966 116.7391 106.5961 120.6637 107.401 99.4157 104.9019 98.2852 105.3668 110.3943 106.0263 110.0197 103.2752 92.1116 125.9438 98.9983 127.5148 100.5143 106.325 102.142 95.7458 103.9502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 18 12 10 12 16 20 16 5 5 18 12 10 12 16 20 16 6 7 9 13 14 15 17 21 27 6 7 9 13 14 15 17 21 27 12 10 20 16 26 23 18 23 26 12 10 20 16 26 23 18 23 26 20 8 5 2 1 1 2 1 1 20 8 5 2 1 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.5793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1703 175.349 175.5179 166.1268 163.6433 169.483 165.6847 173.1716 180.1603 178.0727 184.4315 176.0511 187.8429 183.4592 182.6107 183.4255 181.6904 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 6 6 13 13 13 8 8 13 13 27 27 8 8 13 13 17 17 17 17 19 19 9 9 9 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 16 16 16 16 16 16 23 23 23 23 23 23 18 18 18 18 18 18 26 26 26 26 26 26 20 20 20 20 23 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 8 17 27 8 17 27 21 24 25 21 24 25 9 19 9 19 9 19 14 28 14 28 14 28 21 22 21 22 15 24 25 15 24 25 -60.8429 63.9021 179.213 -56.042 58.2184 -177.0367 51.3232 -58.71 177.1607 67.1275 85.7764 -26.7805 -42.2574 -154.8143 -72.416 32.0085 175.4187 -80.1568 125.4959 -113.3995 -4.9479 -124.3082 -3.2036 105.2479 84.0005 -131.1965 -16.6366 -25.7255 119.0775 -126.3626 170.8363 -80.732 44.0734 152.5051 -58.3647 50.067 -77.3501 -175.2687 51.1798 -46.7388 161.3269 63.4083 -72.7167 37.2514 173.5554 -76.4766 49.9725 -91.2999 148.9171 -62.5824 156.1452 36.3622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00099 0.00117 0.00161 0.00204 0.00253 0.00273 0.00309 0.00359 0.00372 0.00487 0.00518 0.00626 0.00673 0.00751 0.00858 0.00895 0.00928 0.01004 0.01029 0.01063 0.01139 0.01216 0.01286 0.01341 0.01377 0.01471 0.01492 0.01610 0.01631 0.01665 0.01719 0.01812 0.02021 0.02066 0.02205 0.02322 0.02423 0.02744 0.03422 0.03670 0.04479 0.04782 0.05236 0.05602 0.05745 0.05933 0.06475 0.06941 0.07131 0.07513 0.09711 0.09746 0.12891 0.14678 0.19224 0.19779 0.27795 0.28847 0.30119 0.34478 0.36944 0.39588 0.41896 0.42860 0.43284 0.44740 0.45535 0.46057 0.47288 0.50289 0.50415 0.50738 0.52412 0.52633 0.52642 0.52650 0.66893 Angle between quadratic step and forces= 67.11 degrees. 1 2 3 0.00235702 0.00000488 0.00000000 0.00000331 0.00000132 0.00000132 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.69425 2.63047 2.65485 2.81666 1.97802 1.93044 2.77485 2.93558 1.82409 1.86548 3.31001 1.82538 1.86865 1.86296 1.85161 3.32047 3.32488 3.44503 1.86927 3.39742 3.26985 1.82392 1.84813 1.83239 3.47479 1.82463 1.83328 1.85554 1.83145 1.90992 1.90290 1.92478 1.94436 1.89654 1.88533 2.00154 1.99117 1.87798 1.94356 1.70733 1.84846 1.86937 1.81986 1.85872 2.03748 1.86045 2.10598 1.87450 1.73513 1.83088 1.71540 1.83900 1.92674 1.85051 1.92021 1.80249 1.60765 2.19813 1.72785 2.22555 1.75431 1.85572 1.78271 1.67108 1.81427 3.13425 3.02239 3.06042 3.06337 2.89946 2.85611 2.95804 2.89174 3.02241 3.14439 3.10795 3.21894 3.07267 3.27848 3.20197 3.18716 3.20138 3.17110 -1.06191 1.11530 3.12786 -0.97812 1.01610 -3.08987 0.89576 -1.02468 3.09204 1.17160 1.49708 -0.46741 -0.73753 -2.70202 -1.26390 0.55865 3.06163 -1.39900 2.19032 -1.97919 -0.08636 -2.16959 -0.05591 1.83692 1.46609 -2.28981 -0.29036 -0.44900 2.07829 -2.20544 2.98166 -1.40904 0.76923 2.66172 -1.01866 0.87383 -1.35001 -3.05902 0.89326 -0.81575 2.81569 1.10668 -1.26915 0.65016 3.02911 -1.33477 0.87218 -1.59348 2.59909 -1.09227 2.72525 0.63464 -0.00004 -0.00002 -0.00003 0.00004 -0.00005 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00005 0.00002 0.00002 -0.00001 -0.00004 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00007 -0.00022 0.00042 -0.00107 0.00045 0.00309 -0.00152 -0.00002 -0.00003 -0.00034 0.00005 0.00023 -0.00021 -0.00004 0.00269 -0.00203 0.00037 -0.00030 0.00025 0.00206 -0.00003 -0.00014 -0.00001 0.00138 -0.00004 -0.00008 -0.00000 0.00000 0.00013 0.00011 -0.00001 0.00007 -0.00036 0.00007 0.00011 -0.00021 0.00028 -0.00378 -0.00039 -0.00024 -0.00123 -0.00131 0.00003 -0.00210 0.00002 -0.00154 -0.00176 0.00251 0.00324 -0.00131 0.00004 0.00117 0.00150 0.00157 0.00001 -0.00233 0.00057 0.00218 -0.00011 0.00017 0.00016 -0.00095 -0.00075 -0.00012 0.00008 0.00126 -0.00023 -0.00073 0.00114 0.00099 -0.00160 0.00036 -0.00042 -0.00040 -0.00027 0.00071 -0.00163 -0.00065 0.00155 0.00012 0.00057 -0.00051 -0.00067 -0.00038 -0.00059 -0.00030 -0.00051 -0.00021 -0.00110 0.00037 -0.00054 0.00092 -0.00032 0.00070 -0.00025 0.00077 0.00075 0.00049 0.00483 0.00457 -0.00207 -0.00444 -0.00039 -0.00418 -0.00655 -0.00250 0.00069 -0.00184 0.00054 0.00228 -0.00025 0.00212 0.00086 0.00037 0.00435 0.00386 0.00153 0.00105 0.00187 0.00298 0.00009 0.00119 -0.00023 0.00087 -0.00333 -0.00205 -0.00419 -0.00291 0.00024 0.00283 0.00215 -0.00180 0.00079 0.00011 -0.00026 -0.00007 -0.00022 0.00042 -0.00107 0.00045 0.00309 -0.00152 -0.00002 -0.00003 -0.00034 0.00005 0.00023 -0.00021 -0.00004 0.00268 -0.00203 0.00037 -0.00030 0.00025 0.00206 -0.00003 -0.00014 -0.00001 0.00138 -0.00004 -0.00008 -0.00000 0.00000 0.00013 0.00011 -0.00001 0.00007 -0.00036 0.00007 0.00011 -0.00021 0.00028 -0.00378 -0.00039 -0.00024 -0.00123 -0.00131 0.00003 -0.00209 0.00002 -0.00154 -0.00176 0.00251 0.00324 -0.00132 0.00005 0.00117 0.00150 0.00157 0.00001 -0.00233 0.00056 0.00218 -0.00011 0.00017 0.00016 -0.00095 -0.00075 -0.00012 0.00008 0.00127 -0.00023 -0.00073 0.00114 0.00099 -0.00160 0.00036 -0.00042 -0.00040 -0.00027 0.00071 -0.00162 -0.00065 0.00155 0.00012 0.00057 -0.00051 -0.00067 -0.00038 -0.00059 -0.00030 -0.00051 -0.00021 -0.00109 0.00036 -0.00054 0.00092 -0.00032 0.00070 -0.00025 0.00077 0.00075 0.00049 0.00483 0.00457 -0.00207 -0.00444 -0.00039 -0.00418 -0.00655 -0.00250 0.00069 -0.00184 0.00054 0.00227 -0.00025 0.00212 0.00086 0.00037 0.00435 0.00386 0.00154 0.00105 0.00187 0.00298 0.00008 0.00119 -0.00023 0.00087 -0.00333 -0.00205 -0.00419 -0.00290 0.00024 0.00283 0.00215 -0.00180 0.00079 0.00011 2.69399 2.63040 2.65463 2.81708 1.97695 1.93089 2.77795 2.93406 1.82407 1.86545 3.30967 1.82543 1.86888 1.86276 1.85156 3.32316 3.32286 3.44540 1.86896 3.39767 3.27192 1.82389 1.84799 1.83238 3.47617 1.82460 1.83319 1.85554 1.83145 1.91005 1.90301 1.92476 1.94443 1.89617 1.88541 2.00165 1.99096 1.87826 1.93978 1.70694 1.84822 1.86814 1.81856 1.85875 2.03539 1.86047 2.10444 1.87274 1.73764 1.83413 1.71409 1.83904 1.92791 1.85201 1.92178 1.80250 1.60532 2.19870 1.73003 2.22544 1.75448 1.85588 1.78177 1.67033 1.81415 3.13433 3.02366 3.06019 3.06263 2.90060 2.85710 2.95644 2.89211 3.02199 3.14399 3.10769 3.21965 3.07105 3.27783 3.20351 3.18728 3.20195 3.17058 -1.06258 1.11492 3.12726 -0.97842 1.01560 -3.09008 0.89467 -1.02432 3.09150 1.17252 1.49676 -0.46671 -0.73778 -2.70125 -1.26315 0.55914 3.06646 -1.39443 2.18825 -1.98363 -0.08675 -2.17377 -0.06246 1.83442 1.46678 -2.29165 -0.28982 -0.44672 2.07804 -2.20332 2.98251 -1.40867 0.77357 2.66557 -1.01712 0.87488 -1.34814 -3.05604 0.89334 -0.81456 2.81546 1.10756 -1.27247 0.64811 3.02493 -1.33767 0.87243 -1.59065 2.60124 -1.09407 2.72604 0.63475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000014 0.009148 0.002358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.150285e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 948.1122203263 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0303616857 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.425734 0.000000 1.391986 2.300160 0.000000 1.404886 2.304889 2.310555 0.000000 1.490512 2.393237 2.342467 2.343290 0.000000 2.149447 2.705302 3.283810 2.632674 1.046722 0.000000 2.123194 2.707151 2.602091 3.260098 1.021542 1.669077 0.000000 5.616339 5.078876 6.717425 6.239389 4.833211 4.078199 4.636062 0.000000 4.967972 3.949891 6.190096 5.088824 5.164240 4.546765 5.472167 3.674661 0.000000 3.461828 3.651154 3.629383 4.735926 2.570269 3.001344 1.553444 4.577857 6.084176 0.000000 3.725718 3.959794 3.524759 5.062850 3.087027 3.731388 2.106943 5.476174 6.783352 0.965950 0.000000 3.412737 3.632756 4.677433 3.549141 2.515092 1.468389 2.989533 3.301459 3.985572 4.013118 4.880141 0.000000 3.774325 3.643532 5.033262 4.119059 2.958987 1.994913 3.192343 2.354875 3.390953 3.910577 4.823759 0.985837 0.000000 3.489272 3.280359 3.812541 4.793069 2.840723 3.121301 1.951709 4.040063 5.386791 0.988846 1.560297 3.975298 3.664039 0.000000 3.434980 3.597689 4.786748 3.223496 2.913178 1.955900 3.594471 3.836556 3.630570 4.770943 5.581410 0.979828 1.574966 4.669804 0.000000 4.758172 4.152011 5.896175 5.367958 4.123748 3.393450 4.017250 0.965265 2.952101 4.158361 5.038895 2.739543 1.757119 3.566999 3.186235 0.000000 5.066756 4.276928 6.264454 5.533683 4.677416 3.936021 4.698536 1.567045 2.112069 4.957454 5.791356 3.194484 2.259538 4.287466 3.361979 0.989173 0.000000 5.704375 4.707157 6.928944 5.913601 5.707939 5.012514 5.909913 3.216205 0.987170 6.349168 7.099906 4.277839 3.533741 5.616995 4.054424 2.708274 1.730331 0.000000 6.167629 5.021287 7.293032 6.491897 6.263937 5.668032 6.367824 3.636290 1.552755 6.648301 7.331263 5.077169 4.283683 5.823425 4.914640 3.193123 2.256011 0.965177 0.000000 3.833502 2.894617 5.009847 3.698084 4.441095 4.033098 4.965949 4.797052 1.751583 5.897562 6.472225 3.876257 3.658788 5.333705 3.311111 3.899311 3.372188 2.735297 3.181280 0.000000 3.700647 3.107849 4.977638 3.290887 4.186795 3.669627 4.860846 4.867967 2.229431 5.969205 6.597775 3.373796 3.358218 5.539035 2.636588 3.999670 3.570200 3.122277 3.775966 0.977989 0.000000 3.017487 1.947067 4.131539 3.134236 3.725079 3.487303 4.184617 4.698497 2.274022 5.093243 5.600566 3.657351 3.467534 4.538604 3.261291 3.745029 3.419822 3.194278 3.557413 0.969658 1.527160 0.000000 3.691871 3.802270 4.993526 2.860243 3.848947 3.216002 4.734439 5.323111 3.737215 6.087505 6.762030 2.775801 3.258207 5.937833 1.823034 4.569984 4.421600 4.427082 5.255600 2.795765 1.838782 3.019447 0.000000 4.531523 4.727763 5.773827 3.534655 4.670139 4.030612 5.588744 6.026966 4.395156 6.971364 7.650593 3.474000 4.009485 6.865096 2.514406 5.344596 5.153283 5.031773 5.888373 3.520559 2.544757 3.878080 0.965555 0.000000 3.031411 3.387117 4.233157 1.989090 3.380904 2.981696 4.344677 5.798012 4.294599 5.799143 6.374222 2.993878 3.601767 5.737522 2.194956 4.990173 4.951279 5.067212 5.826199 3.069272 2.230091 3.039096 0.970129 1.549207 0.000000 3.793121 2.920293 4.403495 4.944615 3.593074 3.591976 3.084004 3.397996 4.034457 2.723901 3.210279 4.071228 3.466673 1.759451 4.541150 2.774983 3.171400 4.222267 4.251957 4.239990 4.690455 3.537657 5.588946 6.540547 5.563539 0.000000 4.014929 3.209266 4.865845 4.999422 3.614033 3.329034 3.228282 2.435986 3.477101 3.042678 3.740510 3.463180 2.711694 2.187825 3.956548 1.797835 2.263922 3.532361 3.682401 3.964157 4.322728 3.426512 5.151356 6.067940 5.276431 0.981910 0.000000 3.019692 1.990656 3.673346 4.133642 3.137883 3.232083 2.836321 3.885728 3.726106 2.916664 3.334003 3.867265 3.412698 2.091977 4.176942 3.088711 3.340503 4.135334 4.229026 3.563204 4.025171 2.752399 4.976078 5.939475 4.859620 0.969159 1.536961 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8083,-.7008,-.3556;-.8354,-.2678,-1.3035;-3.0835,-.5014,-.8769;-1.5835,-2.0545,-.0543;-1.682,.0799,.9078;-.757,-.0135,1.3887;-1.8762,1.0773,.8027;2.5228,2.4101,1.4069;3.1024,-.3081,-.9969;-1.9821,2.6163,.6195;-2.7866,2.8594,.1434;.5441,-.1519,2.0552;1.1493,.5129,1.6506;-1.2413,2.7263,-.0262;.8682,-1.032,1.7717;2.0818,1.7635,.842;2.7916,1.3129,.3209;3.7933,.3247,-.6862;4.0652,.8132,-1.4729;1.8137,-1.4322,-1.3762;1.6661,-1.9575,-.5646;.9776,-.9537,-1.4868;1.0044,-2.6751,.9938;1.2849,-3.4883,1.4322;.0748,-2.8043,.7484;.1695,2.4618,-1.0437;.8726,2.2878,-.3808;-.092,1.5784,-1.3444; 0.6366321 0.4773648 0.3672364 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.34D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559300078297 -936.559300078 1 9.335158586133e+02 -4.115951356837e+03 1.297782907829e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.97D+01 1.00D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.75D+00 1.25D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.13D-02 2.04D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.12D-04 8.63D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.10D-07 4.11D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.76D-10 1.10D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.23D-13 3.36D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.26D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.108 -0.780 106.946 0.668 -0.836 99.330 101.814 -0.607 100.468 1.300 -1.426 93.399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7303S Fri May 5 11:59:06 2023 -24.65865 -24.65623 -24.65115 -19.16490 -19.14288 -19.13573 -19.13213 -19.12964 -19.12428 -19.12291 -19.12241 -6.87460 -1.21257 -1.16946 -1.16729 -1.06569 -1.03413 -1.02734 -1.02476 -1.01722 -1.00904 -1.00568 -1.00093 -0.59768 -0.58088 -0.55691 -0.54924 -0.54456 -0.54000 -0.53897 -0.53272 -0.52702 -0.52305 -0.51302 -0.50379 -0.44602 -0.43964 -0.43675 -0.42684 -0.42395 -0.41216 -0.40879 -0.40250 -0.39936 -0.39494 -0.38668 -0.38076 -0.37718 -0.37319 -0.33902 -0.33770 -0.33422 -0.32980 -0.32600 -0.32244 -0.32070 -0.00496 0.01904 0.02391 0.03388 0.05256 0.06697 0.07543 0.08832 0.09346 0.10522 0.11242 0.11867 0.12827 0.13777 0.14030 0.14661 0.14893 0.15820 0.16395 0.17078 0.17193 0.17754 0.18188 0.19184 0.19876 0.20278 0.20901 0.21428 0.22182 0.22530 0.23034 0.23485 0.24220 0.24245 0.25106 0.25806 0.26068 0.26418 0.26842 0.27291 0.27821 0.28204 0.28474 0.28784 0.29022 0.29505 0.29905 0.30298 0.30390 0.31589 0.32002 0.33736 0.34235 0.36027 0.36453 0.37847 0.39291 0.40296 0.41999 0.43374 0.43884 0.44637 0.46381 0.48030 0.48878 0.50188 0.50872 0.51521 0.53251 0.53691 0.53958 0.55405 0.55885 0.56692 0.57531 0.58471 0.58890 0.60134 0.60286 0.61821 0.62914 0.65353 0.67355 0.68415 0.69124 0.70633 0.71194 0.77811 0.92705 0.93590 0.94925 0.96442 0.97575 0.98293 0.98462 0.99439 1.01223 1.01826 1.03435 1.04218 1.04661 1.05710 1.06748 1.07436 1.07934 1.08783 1.10043 1.10731 1.11600 1.11795 1.12121 1.14227 1.16410 1.17606 1.22727 1.23649 1.25853 1.26530 1.28345 1.28656 1.30524 1.31244 1.31912 1.32906 1.33478 1.34197 1.35649 1.35921 1.36601 1.37470 1.38682 1.39459 1.39766 1.40334 1.41526 1.42844 1.43669 1.44890 1.45169 1.47542 1.48369 1.49976 1.51561 1.52482 1.54132 1.55935 1.57218 1.58168 1.59931 1.61231 1.62620 1.63557 1.64833 1.67777 1.68166 1.70239 1.71672 1.73970 1.74846 1.76718 1.78397 1.81775 1.84008 1.85404 1.88120 2.00066 2.00816 2.01916 2.02046 2.03114 2.05567 2.08493 2.12616 2.15029 2.18739 2.20160 2.21627 2.24986 2.27875 2.30748 2.31361 2.34747 2.35782 2.37081 2.40612 2.41694 2.44262 2.45711 2.53747 2.59582 2.61066 2.65290 2.67417 2.69848 2.70332 2.72490 2.73460 2.75377 2.77488 2.78104 2.83113 2.86258 2.87108 2.94360 3.06899 3.07967 3.09242 3.10209 3.10406 3.11408 3.13052 3.13780 3.14508 3.15141 3.16314 3.16893 3.18045 3.20310 3.23509 3.27415 3.30224 3.30895 3.31695 3.32089 3.33139 3.36160 3.37519 3.45308 3.61368 3.67732 3.67861 3.69777 3.71573 3.72154 3.73903 3.77400 3.79572 3.80006 3.81288 3.82388 3.82945 3.83223 3.87913 3.89128 3.90689 3.91694 3.92692 3.93165 3.93472 3.94312 3.94754 3.96004 3.97502 4.08124 4.23644 4.24840 4.38570 4.64343 4.65383 4.99199 5.00009 5.00790 5.00990 5.03287 5.04808 5.07306 5.09857 5.35450 5.38133 5.39432 5.42692 5.43752 5.46237 5.48842 5.55448 5.62749 5.64441 5.65091 5.66206 5.67701 5.69314 5.73524 5.78435 6.32019 6.32178 6.34939 6.40685 6.43098 6.44630 6.49459 6.62376 6.65421 14.55378 49.86723 49.88105 49.90530 49.92284 49.92857 49.93634 49.94739 49.97991 66.82478 66.84092 66.85011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.011585 -0.462788 -0.394714 -0.429293 -0.897944 0.571006 0.562785 0.345899 0.414844 -0.736940 0.329360 -0.769427 0.413853 0.392595 0.386897 -0.779764 0.445030 -0.746988 0.319040 -0.662158 0.361125 0.296965 -0.683144 0.371080 0.318688 -0.632617 0.370538 0.284487 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.011585 -0.462788 -0.394714 -0.429293 0.235847 -0.014985 0.031323 0.011165 -0.013104 -0.004068 0.006624 0.022407 0.00000 1.85679360e+00 4.59434890e-01 1.09747490e+00 1.08107720e+02 -7.79970359e-01 1.06945949e+02 6.67987607e-01 -8.36156374e-01 9.93304131e+01 -10.1897 -2.0584 -0.0004 0.0001 0.0011 8.4537 23.8860 39.7459 44.8207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3683 39.4730 44.5297 50.9851 54.0883 69.9701 75.0427 95.1473 103.2758 110.6907 125.3101 135.5034 169.6602 185.8129 190.3197 211.9537 227.4522 236.6357 244.9440 256.1160 264.5651 272.1531 277.1851 283.0773 301.3803 352.7229 356.3064 387.6781 405.9291 409.9422 417.5081 435.8315 459.6144 478.0299 487.0801 501.5222 508.5887 514.2851 516.2151 586.2496 647.0129 707.4146 736.3398 750.6386 770.3483 800.4678 820.3435 833.5381 925.5058 981.6269 1036.7986 1076.5058 1194.1597 1334.6096 1581.3053 1604.4974 1612.1673 1621.9514 1634.1496 1644.3955 1650.3629 1752.3524 2240.9162 2721.6649 3277.8054 3322.8434 3360.9824 3385.5956 3472.5332 3506.0538 3551.1871 3723.4735 3744.4653 3756.2704 3818.8231 3827.3985 3828.8276 3841.3263 6.6072 5.4352 7.4256 6.9432 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5593001 7.492E-10 2.612E-5 0.2095067 0.2331685 -936.3261316 -936.3251874 -936.4026641 8.1727854,-4.4291334,-3.743652,0.6782863,-7.1845333,-1.3698225 C01 [X(B1F3H16O8)] 0.1434494 2.1867438 0.246552 2.2858211 -0.014115 0.0248437 -0.0465316 2.3759845 0.0605961 -0.0121249 0.0480133 2.3671893 -1.0587904 0.2631534 -0.2569238 0.2661888 -0.8356419 0.1862969 -0.2388503 0.1875122 -0.9044409 -0.6154597 -0.16878 0.0283695 -0.1372185 -1.2805618 0.1284096 0.0372163 0.1300708 -0.629175 -1.1024053 -0.0638557 0.3632443 -0.0632429 -0.665515 0.0443242 0.369889 0.0360716 -0.8431247 -1.0993741 -0.2341409 0.2539816 -0.2618684 -1.5099231 -0.1457109 0.283031 -0.1628065 -1.3745937 0.5024006 0.3891043 -0.0187777 0.4028732 1.7222115 -0.1866475 -0.0209091 -0.210667 0.3641637 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5172,-1.8648,.0321;-.558,-1.2713,-.692;.1927,-3.1815,.3464;1.6857,-1.7962,-.7448;.7613,-1.1183,1.2989;1.0269,-.1141,1.1702;-.0186,-1.1496,1.9581;-1.1806,3.306,1.419;-.8435,2.3981,-2.1258;-1.2612,-1.0308,2.8827;-1.6499,-1.8966,3.0626;1.399,1.2933,.9783;.5611,1.8073,.9035;-1.8674,-.5902,2.2376;1.818,1.3138,.0928;-1.0196,2.5696,.8161;-1.1257,2.9263,-.1004;-1.1955,3.2598,-1.7969;-2.1126,3.2923,-2.0958;-.0958,.8789,-2.574;.8486,.9614,-2.3337;-.412,.1693,-1.9937;2.4969,.8321,-1.5291;3.3502,1.1042,-1.8898;2.5521,-.1267,-1.3918;-2.5318,.2429,.8375;-2.057,1.1019,.8638;-2.0448,-.2732,.1774; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 948.1122203263 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0303616857 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425734 0.000000 1.391986 2.300160 0.000000 1.404886 2.304889 2.310555 0.000000 1.490512 2.393237 2.342467 2.343290 0.000000 2.149447 2.705302 3.283810 2.632674 1.046722 0.000000 2.123194 2.707151 2.602091 3.260098 1.021542 1.669077 0.000000 5.616339 5.078876 6.717425 6.239389 4.833211 4.078199 4.636062 0.000000 4.967972 3.949891 6.190096 5.088824 5.164240 4.546765 5.472167 3.674661 0.000000 3.461828 3.651154 3.629383 4.735926 2.570269 3.001344 1.553444 4.577857 6.084176 0.000000 3.725718 3.959794 3.524759 5.062850 3.087027 3.731388 2.106943 5.476174 6.783352 0.965950 0.000000 3.412737 3.632756 4.677433 3.549141 2.515092 1.468389 2.989533 3.301459 3.985572 4.013118 4.880141 0.000000 3.774325 3.643532 5.033262 4.119059 2.958987 1.994913 3.192343 2.354875 3.390953 3.910577 4.823759 0.985837 0.000000 3.489272 3.280359 3.812541 4.793069 2.840723 3.121301 1.951709 4.040063 5.386791 0.988846 1.560297 3.975298 3.664039 0.000000 3.434980 3.597689 4.786748 3.223496 2.913178 1.955900 3.594471 3.836556 3.630570 4.770943 5.581410 0.979828 1.574966 4.669804 0.000000 4.758172 4.152011 5.896175 5.367958 4.123748 3.393450 4.017250 0.965265 2.952101 4.158361 5.038895 2.739543 1.757119 3.566999 3.186235 0.000000 5.066756 4.276928 6.264454 5.533683 4.677416 3.936021 4.698536 1.567045 2.112069 4.957454 5.791356 3.194484 2.259538 4.287466 3.361979 0.989173 0.000000 5.704375 4.707157 6.928944 5.913601 5.707939 5.012514 5.909913 3.216205 0.987170 6.349168 7.099906 4.277839 3.533741 5.616995 4.054424 2.708274 1.730331 0.000000 6.167629 5.021287 7.293032 6.491897 6.263937 5.668032 6.367824 3.636290 1.552755 6.648301 7.331263 5.077169 4.283683 5.823425 4.914640 3.193123 2.256011 0.965177 0.000000 3.833502 2.894617 5.009847 3.698084 4.441095 4.033098 4.965949 4.797052 1.751583 5.897562 6.472225 3.876257 3.658788 5.333705 3.311111 3.899311 3.372188 2.735297 3.181280 0.000000 3.700647 3.107849 4.977638 3.290887 4.186795 3.669627 4.860846 4.867967 2.229431 5.969205 6.597775 3.373796 3.358218 5.539035 2.636588 3.999670 3.570200 3.122277 3.775966 0.977989 0.000000 3.017487 1.947067 4.131539 3.134236 3.725079 3.487303 4.184617 4.698497 2.274022 5.093243 5.600566 3.657351 3.467534 4.538604 3.261291 3.745029 3.419822 3.194278 3.557413 0.969658 1.527160 0.000000 3.691871 3.802270 4.993526 2.860243 3.848947 3.216002 4.734439 5.323111 3.737215 6.087505 6.762030 2.775801 3.258207 5.937833 1.823034 4.569984 4.421600 4.427082 5.255600 2.795765 1.838782 3.019447 0.000000 4.531523 4.727763 5.773827 3.534655 4.670139 4.030612 5.588744 6.026966 4.395156 6.971364 7.650593 3.474000 4.009485 6.865096 2.514406 5.344596 5.153283 5.031773 5.888373 3.520559 2.544757 3.878080 0.965555 0.000000 3.031411 3.387117 4.233157 1.989090 3.380904 2.981696 4.344677 5.798012 4.294599 5.799143 6.374222 2.993878 3.601767 5.737522 2.194956 4.990173 4.951279 5.067212 5.826199 3.069272 2.230091 3.039096 0.970129 1.549207 0.000000 3.793121 2.920293 4.403495 4.944615 3.593074 3.591976 3.084004 3.397996 4.034457 2.723901 3.210279 4.071228 3.466673 1.759451 4.541150 2.774983 3.171400 4.222267 4.251957 4.239990 4.690455 3.537657 5.588946 6.540547 5.563539 0.000000 4.014929 3.209266 4.865845 4.999422 3.614033 3.329034 3.228282 2.435986 3.477101 3.042678 3.740510 3.463180 2.711694 2.187825 3.956548 1.797835 2.263922 3.532361 3.682401 3.964157 4.322728 3.426512 5.151356 6.067940 5.276431 0.981910 0.000000 3.019692 1.990656 3.673346 4.133642 3.137883 3.232083 2.836321 3.885728 3.726106 2.916664 3.334003 3.867265 3.412698 2.091977 4.176942 3.088711 3.340503 4.135334 4.229026 3.563204 4.025171 2.752399 4.976078 5.939475 4.859620 0.969159 1.536961 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8083,-.7008,-.3556;-.8354,-.2678,-1.3035;-3.0835,-.5014,-.8769;-1.5835,-2.0545,-.0543;-1.682,.0799,.9078;-.757,-.0135,1.3887;-1.8762,1.0773,.8027;2.5228,2.4101,1.4069;3.1024,-.3081,-.9969;-1.9821,2.6163,.6195;-2.7866,2.8594,.1434;.5441,-.1519,2.0552;1.1493,.5129,1.6506;-1.2413,2.7263,-.0262;.8682,-1.032,1.7717;2.0818,1.7635,.842;2.7916,1.3129,.3209;3.7933,.3247,-.6862;4.0652,.8132,-1.4729;1.8137,-1.4322,-1.3762;1.6661,-1.9575,-.5646;.9776,-.9537,-1.4868;1.0044,-2.6751,.9938;1.2849,-3.4883,1.4322;.0748,-2.8043,.7484;.1695,2.4618,-1.0437;.8726,2.2878,-.3808;-.092,1.5784,-1.3444; 0.6366321 0.4773648 0.3672364 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.34D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559300078254 -936.559300078 1 9.335158612316e+02 -4.115951358005e+03 1.297782906378e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT111.900S Fri May 5 11:59:21 2023 -24.65865 -24.65623 -24.65115 -19.16490 -19.14288 -19.13573 -19.13213 -19.12964 -19.12428 -19.12290 -19.12241 -6.87460 -1.21257 -1.16946 -1.16729 -1.06569 -1.03413 -1.02734 -1.02476 -1.01722 -1.00904 -1.00568 -1.00093 -0.59768 -0.58088 -0.55691 -0.54924 -0.54456 -0.54000 -0.53897 -0.53272 -0.52702 -0.52305 -0.51302 -0.50379 -0.44602 -0.43964 -0.43675 -0.42684 -0.42395 -0.41216 -0.40879 -0.40250 -0.39936 -0.39494 -0.38668 -0.38076 -0.37718 -0.37319 -0.33902 -0.33770 -0.33422 -0.32980 -0.32600 -0.32244 -0.32070 -0.00496 0.01904 0.02391 0.03388 0.05256 0.06697 0.07543 0.08832 0.09346 0.10522 0.11242 0.11867 0.12827 0.13777 0.14030 0.14661 0.14893 0.15820 0.16395 0.17078 0.17193 0.17754 0.18188 0.19184 0.19876 0.20278 0.20901 0.21428 0.22182 0.22530 0.23034 0.23485 0.24220 0.24245 0.25106 0.25806 0.26068 0.26418 0.26842 0.27291 0.27821 0.28204 0.28474 0.28784 0.29022 0.29505 0.29905 0.30298 0.30390 0.31589 0.32002 0.33736 0.34235 0.36027 0.36453 0.37847 0.39291 0.40296 0.41999 0.43374 0.43884 0.44637 0.46381 0.48030 0.48878 0.50188 0.50872 0.51521 0.53251 0.53691 0.53958 0.55405 0.55885 0.56692 0.57531 0.58471 0.58890 0.60134 0.60286 0.61821 0.62914 0.65353 0.67355 0.68415 0.69124 0.70633 0.71194 0.77811 0.92705 0.93590 0.94925 0.96442 0.97575 0.98293 0.98462 0.99439 1.01223 1.01826 1.03435 1.04218 1.04661 1.05710 1.06748 1.07436 1.07934 1.08783 1.10043 1.10731 1.11600 1.11795 1.12121 1.14227 1.16410 1.17606 1.22727 1.23649 1.25853 1.26530 1.28345 1.28656 1.30524 1.31244 1.31912 1.32906 1.33478 1.34197 1.35649 1.35921 1.36601 1.37470 1.38682 1.39459 1.39766 1.40334 1.41526 1.42844 1.43669 1.44890 1.45169 1.47542 1.48369 1.49976 1.51561 1.52482 1.54132 1.55935 1.57218 1.58168 1.59931 1.61231 1.62620 1.63557 1.64833 1.67777 1.68166 1.70239 1.71672 1.73970 1.74846 1.76718 1.78397 1.81775 1.84008 1.85404 1.88120 2.00066 2.00816 2.01916 2.02046 2.03114 2.05567 2.08493 2.12616 2.15029 2.18739 2.20160 2.21627 2.24986 2.27875 2.30748 2.31361 2.34747 2.35782 2.37081 2.40612 2.41694 2.44262 2.45711 2.53747 2.59582 2.61066 2.65290 2.67417 2.69848 2.70332 2.72490 2.73460 2.75377 2.77488 2.78104 2.83113 2.86258 2.87108 2.94360 3.06899 3.07967 3.09242 3.10209 3.10406 3.11408 3.13052 3.13780 3.14508 3.15141 3.16314 3.16893 3.18045 3.20310 3.23509 3.27415 3.30224 3.30895 3.31695 3.32089 3.33139 3.36160 3.37519 3.45308 3.61368 3.67732 3.67861 3.69777 3.71573 3.72154 3.73903 3.77400 3.79572 3.80006 3.81288 3.82388 3.82945 3.83223 3.87913 3.89128 3.90689 3.91694 3.92692 3.93165 3.93472 3.94312 3.94754 3.96004 3.97502 4.08124 4.23644 4.24840 4.38570 4.64343 4.65383 4.99199 5.00009 5.00790 5.00990 5.03287 5.04808 5.07306 5.09857 5.35450 5.38133 5.39432 5.42692 5.43752 5.46237 5.48842 5.55448 5.62749 5.64441 5.65091 5.66206 5.67701 5.69314 5.73524 5.78435 6.32019 6.32178 6.34939 6.40685 6.43098 6.44630 6.49459 6.62376 6.65421 14.55378 49.86723 49.88105 49.90530 49.92284 49.92857 49.93634 49.94739 49.97991 66.82478 66.84092 66.85011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.011586 -0.462788 -0.394714 -0.429293 -0.897944 0.571006 0.562785 0.345899 0.414844 -0.736940 0.329360 -0.769427 0.413853 0.392595 0.386897 -0.779764 0.445030 -0.746988 0.319040 -0.662158 0.361125 0.296965 -0.683144 0.371080 0.318688 -0.632617 0.370538 0.284487 -0.00000 4.7195 1.1678 2.7895 5.6052 -80.7393 -63.1136 -82.1432 -2.2495 1.4257 -8.3005 -5.4073 12.2184 -6.8112 -2.2495 1.4257 -8.3005 12.3636 -59.7680 -10.7633 23.1460 68.1768 2.3112 19.7190 -4.5630 43.6547 0.7153 -1935.1148 -1091.7986 -641.2635 27.3489 -66.2500 -57.4186 -78.5993 8.1605 -19.7373 -388.1837 -358.7086 -301.5517 -48.9850 98.0552 40.2146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-215 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5593001 RMSD=1.020e-09 Dipole=0.1434496,2.186744,0.2465518 Quadrupole=8.1727856,-4.4291329,-3.7436526,0.6782857,-7.1845345,-1.3698227 PG=C01 [X(B1F3H16O8)] 0 0.5172090383 -1.8648309381 0.0321119806 0 -0.5579962664 -1.2712662575 -0.6919948365 0 0.1927331475 -3.1814867289 0.3463697256 0 1.6856979985 -1.7962012239 -0.7448233421 0 0.7612554367 -1.1183418273 1.2989277448 0 1.0268542542 -0.1140911889 1.170222899 0 -0.0185528049 -1.1495787867 1.9580729157 0 -1.1806167553 3.3059830286 1.4189549904 0 -0.8434835371 2.3981143955 -2.125794722 0 -1.2611668951 -1.0307954625 2.8827292444 0 -1.6498969016 -1.8965950948 3.0625607645 0 1.3990394934 1.2933189127 0.9782833291 0 0.5611015528 1.8072650007 0.9034961511 0 -1.867376309 -0.590209454 2.2375853313 0 1.8179542784 1.3137652946 0.0927578775 0 -1.0196402564 2.5695497559 0.8160551472 0 -1.1257189628 2.9263322869 -0.1004142655 0 -1.1954703213 3.2597569386 -1.7968835165 0 -2.1126028358 3.2922544322 -2.0958454208 0 -0.0958107081 0.8788705711 -2.5740430069 0 0.8485875525 0.9614420602 -2.3337191449 0 -0.4120260021 0.1693073736 -1.9937283735 0 2.4969129806 0.8320721635 -1.5291046961 0 3.3502501588 1.1041733755 -1.8897607374 0 2.5521192905 -0.1267021882 -1.3917911094 0 -2.5318228352 0.2428840894 0.8375375987 0 -2.056952305 1.101927744 0.8637917343 0 -2.0448467475 -0.273196208 0.1773977124 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5172,-1.8648,.0321;-.558,-1.2713,-.692;.1927,-3.1815,.3464;1.6857,-1.7962,-.7448;.7613,-1.1183,1.2989;1.0269,-.1141,1.1702;-.0186,-1.1496,1.9581;-1.1806,3.306,1.419;-.8435,2.3981,-2.1258;-1.2612,-1.0308,2.8827;-1.6499,-1.8966,3.0626;1.399,1.2933,.9783;.5611,1.8073,.9035;-1.8674,-.5902,2.2376;1.818,1.3138,.0928;-1.0196,2.5696,.8161;-1.1257,2.9263,-.1004;-1.1955,3.2598,-1.7969;-2.1126,3.2923,-2.0958;-.0958,.8789,-2.574;.8486,.9614,-2.3337;-.412,.1693,-1.9937;2.4969,.8321,-1.5291;3.3502,1.1042,-1.8898;2.5521,-.1267,-1.3918;-2.5318,.2429,.8375;-2.057,1.1019,.8638;-2.0448,-.2732,.1774; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 948.1122203263 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0303616857 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425734 0.000000 1.391986 2.300160 0.000000 1.404886 2.304889 2.310555 0.000000 1.490512 2.393237 2.342467 2.343290 0.000000 2.149447 2.705302 3.283810 2.632674 1.046722 0.000000 2.123194 2.707151 2.602091 3.260098 1.021542 1.669077 0.000000 5.616339 5.078876 6.717425 6.239389 4.833211 4.078199 4.636062 0.000000 4.967972 3.949891 6.190096 5.088824 5.164240 4.546765 5.472167 3.674661 0.000000 3.461828 3.651154 3.629383 4.735926 2.570269 3.001344 1.553444 4.577857 6.084176 0.000000 3.725718 3.959794 3.524759 5.062850 3.087027 3.731388 2.106943 5.476174 6.783352 0.965950 0.000000 3.412737 3.632756 4.677433 3.549141 2.515092 1.468389 2.989533 3.301459 3.985572 4.013118 4.880141 0.000000 3.774325 3.643532 5.033262 4.119059 2.958987 1.994913 3.192343 2.354875 3.390953 3.910577 4.823759 0.985837 0.000000 3.489272 3.280359 3.812541 4.793069 2.840723 3.121301 1.951709 4.040063 5.386791 0.988846 1.560297 3.975298 3.664039 0.000000 3.434980 3.597689 4.786748 3.223496 2.913178 1.955900 3.594471 3.836556 3.630570 4.770943 5.581410 0.979828 1.574966 4.669804 0.000000 4.758172 4.152011 5.896175 5.367958 4.123748 3.393450 4.017250 0.965265 2.952101 4.158361 5.038895 2.739543 1.757119 3.566999 3.186235 0.000000 5.066756 4.276928 6.264454 5.533683 4.677416 3.936021 4.698536 1.567045 2.112069 4.957454 5.791356 3.194484 2.259538 4.287466 3.361979 0.989173 0.000000 5.704375 4.707157 6.928944 5.913601 5.707939 5.012514 5.909913 3.216205 0.987170 6.349168 7.099906 4.277839 3.533741 5.616995 4.054424 2.708274 1.730331 0.000000 6.167629 5.021287 7.293032 6.491897 6.263937 5.668032 6.367824 3.636290 1.552755 6.648301 7.331263 5.077169 4.283683 5.823425 4.914640 3.193123 2.256011 0.965177 0.000000 3.833502 2.894617 5.009847 3.698084 4.441095 4.033098 4.965949 4.797052 1.751583 5.897562 6.472225 3.876257 3.658788 5.333705 3.311111 3.899311 3.372188 2.735297 3.181280 0.000000 3.700647 3.107849 4.977638 3.290887 4.186795 3.669627 4.860846 4.867967 2.229431 5.969205 6.597775 3.373796 3.358218 5.539035 2.636588 3.999670 3.570200 3.122277 3.775966 0.977989 0.000000 3.017487 1.947067 4.131539 3.134236 3.725079 3.487303 4.184617 4.698497 2.274022 5.093243 5.600566 3.657351 3.467534 4.538604 3.261291 3.745029 3.419822 3.194278 3.557413 0.969658 1.527160 0.000000 3.691871 3.802270 4.993526 2.860243 3.848947 3.216002 4.734439 5.323111 3.737215 6.087505 6.762030 2.775801 3.258207 5.937833 1.823034 4.569984 4.421600 4.427082 5.255600 2.795765 1.838782 3.019447 0.000000 4.531523 4.727763 5.773827 3.534655 4.670139 4.030612 5.588744 6.026966 4.395156 6.971364 7.650593 3.474000 4.009485 6.865096 2.514406 5.344596 5.153283 5.031773 5.888373 3.520559 2.544757 3.878080 0.965555 0.000000 3.031411 3.387117 4.233157 1.989090 3.380904 2.981696 4.344677 5.798012 4.294599 5.799143 6.374222 2.993878 3.601767 5.737522 2.194956 4.990173 4.951279 5.067212 5.826199 3.069272 2.230091 3.039096 0.970129 1.549207 0.000000 3.793121 2.920293 4.403495 4.944615 3.593074 3.591976 3.084004 3.397996 4.034457 2.723901 3.210279 4.071228 3.466673 1.759451 4.541150 2.774983 3.171400 4.222267 4.251957 4.239990 4.690455 3.537657 5.588946 6.540547 5.563539 0.000000 4.014929 3.209266 4.865845 4.999422 3.614033 3.329034 3.228282 2.435986 3.477101 3.042678 3.740510 3.463180 2.711694 2.187825 3.956548 1.797835 2.263922 3.532361 3.682401 3.964157 4.322728 3.426512 5.151356 6.067940 5.276431 0.981910 0.000000 3.019692 1.990656 3.673346 4.133642 3.137883 3.232083 2.836321 3.885728 3.726106 2.916664 3.334003 3.867265 3.412698 2.091977 4.176942 3.088711 3.340503 4.135334 4.229026 3.563204 4.025171 2.752399 4.976078 5.939475 4.859620 0.969159 1.536961 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8083,-.7008,-.3556;-.8354,-.2678,-1.3035;-3.0835,-.5014,-.8769;-1.5835,-2.0545,-.0543;-1.682,.0799,.9078;-.757,-.0135,1.3887;-1.8762,1.0773,.8027;2.5228,2.4101,1.4069;3.1024,-.3081,-.9969;-1.9821,2.6163,.6195;-2.7866,2.8594,.1434;.5441,-.1519,2.0552;1.1493,.5129,1.6506;-1.2413,2.7263,-.0262;.8682,-1.032,1.7717;2.0818,1.7635,.842;2.7916,1.3129,.3209;3.7933,.3247,-.6862;4.0652,.8132,-1.4729;1.8137,-1.4322,-1.3762;1.6661,-1.9575,-.5646;.9776,-.9537,-1.4868;1.0044,-2.6751,.9938;1.2849,-3.4883,1.4322;.0748,-2.8043,.7484;.1695,2.4618,-1.0437;.8726,2.2878,-.3808;-.092,1.5784,-1.3444; 0.6366321 0.4773648 0.3672364 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.34D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559300078254 -936.559300078 1 9.335158612316e+02 -4.115951358005e+03 1.297782906378e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7649 159.67 0.0308 0.000 54 57 0.14385 56 57 0.66085 -936.273943515 2 Singlet-A 7.8098 158.76 0.0520 0.000 55 57 0.67183 55 59 0.12104 3 Singlet-A 7.9311 156.33 0.0422 0.000 54 57 0.63439 54 58 -0.11531 54 59 0.14415 56 57 -0.12835 4 Singlet-A 8.0237 154.52 0.0073 0.000 53 57 0.67215 53 59 0.10754 5 Singlet-A 8.1579 151.98 0.0899 0.000 52 57 0.67860 52 59 0.10186 6 Singlet-A 8.1959 151.28 0.1178 0.000 50 57 0.49958 50 58 -0.22261 51 57 0.40385 7 Singlet-A 8.2329 150.60 0.0479 0.000 50 57 -0.40876 51 57 0.50796 51 58 0.20569 8 Singlet-A 8.6155 143.91 0.0194 0.000 55 57 -0.13661 55 58 0.49160 56 58 -0.45737 9 Singlet-A 8.6547 143.26 0.0054 0.000 54 58 0.13230 55 58 0.45822 56 57 0.14543 56 58 0.47121 10 Singlet-A 8.6938 142.61 0.0114 0.000 54 57 0.15333 54 58 0.18064 54 59 -0.10961 56 57 -0.13031 56 59 0.58675 56 61 0.14680 11 Singlet-A 8.7831 141.16 0.0096 0.000 54 58 0.10620 55 57 -0.13118 55 59 0.63818 56 59 -0.16721 12 Singlet-A 8.8240 140.51 0.0020 0.000 51 57 0.13572 51 58 -0.10772 52 58 0.11435 53 58 0.39221 54 57 -0.11775 54 58 -0.35977 54 59 0.26458 55 59 0.12542 56 59 0.19067 13 Singlet-A 8.8308 140.40 0.0287 0.000 51 57 0.12789 51 58 -0.12607 52 58 0.19413 53 58 0.42847 54 57 0.11148 54 58 0.20310 54 59 -0.34839 56 59 -0.15642 14 Singlet-A 8.8680 139.81 0.0150 0.000 50 57 -0.10534 53 58 0.10696 54 58 0.44339 54 59 0.42778 56 58 -0.17613 15 Singlet-A 8.9188 139.01 0.0186 0.000 52 57 0.12839 52 58 0.13531 52 59 -0.14475 52 61 -0.10248 53 57 -0.13764 53 59 0.58208 53 61 0.14864 16 Singlet-A 8.9405 138.68 0.0041 0.000 50 57 0.12500 51 57 -0.12494 51 58 0.59844 52 58 0.13134 52 59 0.10358 53 58 0.17865 17 Singlet-A 9.0004 137.75 0.0019 0.000 50 57 0.14021 50 58 0.42581 50 59 0.19522 54 58 0.10256 56 60 -0.40791 18 Singlet-A 9.0029 137.72 0.0103 0.000 50 57 0.13498 50 58 0.28827 50 59 0.11434 52 58 -0.25768 54 58 0.12165 54 60 0.14200 56 60 0.47127 19 Singlet-A 9.0144 137.54 0.0062 0.000 49 57 -0.11070 50 58 0.17478 52 58 0.53145 53 58 -0.25322 53 59 -0.16398 55 60 0.15039 56 60 0.14009 20 Singlet-A 9.0492 137.01 0.0065 0.000 52 59 0.45117 53 59 0.19694 55 60 0.43867 PT5764.500S Fri May 5 12:11:22 2023 -24.65865 -24.65623 -24.65115 -19.16490 -19.14288 -19.13573 -19.13213 -19.12964 -19.12428 -19.12290 -19.12241 -6.87460 -1.21257 -1.16946 -1.16729 -1.06569 -1.03413 -1.02734 -1.02476 -1.01722 -1.00904 -1.00568 -1.00093 -0.59768 -0.58088 -0.55691 -0.54924 -0.54456 -0.54000 -0.53897 -0.53272 -0.52702 -0.52305 -0.51302 -0.50379 -0.44602 -0.43964 -0.43675 -0.42684 -0.42395 -0.41216 -0.40879 -0.40250 -0.39936 -0.39494 -0.38668 -0.38076 -0.37718 -0.37319 -0.33902 -0.33770 -0.33422 -0.32980 -0.32600 -0.32244 -0.32070 -0.00496 0.01904 0.02391 0.03388 0.05256 0.06697 0.07543 0.08832 0.09346 0.10522 0.11242 0.11867 0.12827 0.13777 0.14030 0.14661 0.14893 0.15820 0.16395 0.17078 0.17193 0.17754 0.18188 0.19184 0.19876 0.20278 0.20901 0.21428 0.22182 0.22530 0.23034 0.23485 0.24220 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1.74846 1.76718 1.78397 1.81775 1.84008 1.85404 1.88120 2.00066 2.00816 2.01916 2.02046 2.03114 2.05567 2.08493 2.12616 2.15029 2.18739 2.20160 2.21627 2.24986 2.27875 2.30748 2.31361 2.34747 2.35782 2.37081 2.40612 2.41694 2.44262 2.45711 2.53747 2.59582 2.61066 2.65290 2.67417 2.69848 2.70332 2.72490 2.73460 2.75377 2.77488 2.78104 2.83113 2.86258 2.87108 2.94360 3.06899 3.07967 3.09242 3.10209 3.10406 3.11408 3.13052 3.13780 3.14508 3.15141 3.16314 3.16893 3.18045 3.20310 3.23509 3.27415 3.30224 3.30895 3.31695 3.32089 3.33139 3.36160 3.37519 3.45308 3.61368 3.67732 3.67861 3.69777 3.71573 3.72154 3.73903 3.77400 3.79572 3.80006 3.81288 3.82388 3.82945 3.83223 3.87913 3.89128 3.90689 3.91694 3.92692 3.93165 3.93472 3.94312 3.94754 3.96004 3.97502 4.08124 4.23644 4.24840 4.38570 4.64343 4.65383 4.99199 5.00009 5.00790 5.00990 5.03287 5.04808 5.07306 5.09857 5.35450 5.38133 5.39432 5.42692 5.43752 5.46237 5.48842 5.55448 5.62749 5.64441 5.65091 5.66206 5.67701 5.69314 5.73524 5.78435 6.32019 6.32178 6.34939 6.40685 6.43098 6.44630 6.49459 6.62376 6.65421 14.55378 49.86723 49.88105 49.90530 49.92284 49.92857 49.93634 49.94739 49.97991 66.82478 66.84092 66.85011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.011586 -0.462788 -0.394714 -0.429293 -0.897944 0.571006 0.562785 0.345899 0.414844 -0.736940 0.329360 -0.769427 0.413853 0.392595 0.386897 -0.779764 0.445030 -0.746988 0.319040 -0.662158 0.361125 0.296965 -0.683144 0.371080 0.318688 -0.632617 0.370538 0.284487 0.00000 4.7195 1.1678 2.7895 5.6052 -80.7393 -63.1136 -82.1432 -2.2495 1.4257 -8.3005 -5.4073 12.2184 -6.8112 -2.2495 1.4257 -8.3005 12.3636 -59.7680 -10.7633 23.1460 68.1768 2.3112 19.7190 -4.5630 43.6547 0.7153 -1935.1148 -1091.7986 -641.2635 27.3489 -66.2500 -57.4186 -78.5993 8.1605 -19.7373 -388.1837 -358.7086 -301.5517 -48.9850 98.0552 40.2146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-215 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5593001 RMSD=1.020e-09 PG=C01 [X(B1F3H16O8)] 0 0.5172090383 -1.8648309381 0.0321119806 0 -0.5579962664 -1.2712662575 -0.6919948365 0 0.1927331475 -3.1814867289 0.3463697256 0 1.6856979985 -1.7962012239 -0.7448233421 0 0.7612554367 -1.1183418273 1.2989277448 0 1.0268542542 -0.1140911889 1.170222899 0 -0.0185528049 -1.1495787867 1.9580729157 0 -1.1806167553 3.3059830286 1.4189549904 0 -0.8434835371 2.3981143955 -2.125794722 0 -1.2611668951 -1.0307954625 2.8827292444 0 -1.6498969016 -1.8965950948 3.0625607645 0 1.3990394934 1.2933189127 0.9782833291 0 0.5611015528 1.8072650007 0.9034961511 0 -1.867376309 -0.590209454 2.2375853313 0 1.8179542784 1.3137652946 0.0927578775 0 -1.0196402564 2.5695497559 0.8160551472 0 -1.1257189628 2.9263322869 -0.1004142655 0 -1.1954703213 3.2597569386 -1.7968835165 0 -2.1126028358 3.2922544322 -2.0958454208 0 -0.0958107081 0.8788705711 -2.5740430069 0 0.8485875525 0.9614420602 -2.3337191449 0 -0.4120260021 0.1693073736 -1.9937283735 0 2.4969129806 0.8320721635 -1.5291046961 0 3.3502501588 1.1041733755 -1.8897607374 0 2.5521192905 -0.1267021882 -1.3917911094 0 -2.5318228352 0.2428840894 0.8375375987 0 -2.056952305 1.101927744 0.8637917343 0 -2.0448467475 -0.273196208 0.1773977124 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5172,-1.8648,.0321;-.558,-1.2713,-.692;.1927,-3.1815,.3464;1.6857,-1.7962,-.7448;.7613,-1.1183,1.2989;1.0269,-.1141,1.1702;-.0186,-1.1496,1.9581;-1.1806,3.306,1.419;-.8435,2.3981,-2.1258;-1.2612,-1.0308,2.8827;-1.6499,-1.8966,3.0626;1.399,1.2933,.9783;.5611,1.8073,.9035;-1.8674,-.5902,2.2376;1.818,1.3138,.0928;-1.0196,2.5696,.8161;-1.1257,2.9263,-.1004;-1.1955,3.2598,-1.7969;-2.1126,3.2923,-2.0958;-.0958,.8789,-2.574;.8486,.9614,-2.3337;-.412,.1693,-1.9937;2.4969,.8321,-1.5291;3.3502,1.1042,-1.8898;2.5521,-.1267,-1.3918;-2.5318,.2429,.8375;-2.057,1.1019,.8638;-2.0448,-.2732,.1774; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 948.1122203263 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0303616857 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425734 0.000000 1.391986 2.300160 0.000000 1.404886 2.304889 2.310555 0.000000 1.490512 2.393237 2.342467 2.343290 0.000000 2.149447 2.705302 3.283810 2.632674 1.046722 0.000000 2.123194 2.707151 2.602091 3.260098 1.021542 1.669077 0.000000 5.616339 5.078876 6.717425 6.239389 4.833211 4.078199 4.636062 0.000000 4.967972 3.949891 6.190096 5.088824 5.164240 4.546765 5.472167 3.674661 0.000000 3.461828 3.651154 3.629383 4.735926 2.570269 3.001344 1.553444 4.577857 6.084176 0.000000 3.725718 3.959794 3.524759 5.062850 3.087027 3.731388 2.106943 5.476174 6.783352 0.965950 0.000000 3.412737 3.632756 4.677433 3.549141 2.515092 1.468389 2.989533 3.301459 3.985572 4.013118 4.880141 0.000000 3.774325 3.643532 5.033262 4.119059 2.958987 1.994913 3.192343 2.354875 3.390953 3.910577 4.823759 0.985837 0.000000 3.489272 3.280359 3.812541 4.793069 2.840723 3.121301 1.951709 4.040063 5.386791 0.988846 1.560297 3.975298 3.664039 0.000000 3.434980 3.597689 4.786748 3.223496 2.913178 1.955900 3.594471 3.836556 3.630570 4.770943 5.581410 0.979828 1.574966 4.669804 0.000000 4.758172 4.152011 5.896175 5.367958 4.123748 3.393450 4.017250 0.965265 2.952101 4.158361 5.038895 2.739543 1.757119 3.566999 3.186235 0.000000 5.066756 4.276928 6.264454 5.533683 4.677416 3.936021 4.698536 1.567045 2.112069 4.957454 5.791356 3.194484 2.259538 4.287466 3.361979 0.989173 0.000000 5.704375 4.707157 6.928944 5.913601 5.707939 5.012514 5.909913 3.216205 0.987170 6.349168 7.099906 4.277839 3.533741 5.616995 4.054424 2.708274 1.730331 0.000000 6.167629 5.021287 7.293032 6.491897 6.263937 5.668032 6.367824 3.636290 1.552755 6.648301 7.331263 5.077169 4.283683 5.823425 4.914640 3.193123 2.256011 0.965177 0.000000 3.833502 2.894617 5.009847 3.698084 4.441095 4.033098 4.965949 4.797052 1.751583 5.897562 6.472225 3.876257 3.658788 5.333705 3.311111 3.899311 3.372188 2.735297 3.181280 0.000000 3.700647 3.107849 4.977638 3.290887 4.186795 3.669627 4.860846 4.867967 2.229431 5.969205 6.597775 3.373796 3.358218 5.539035 2.636588 3.999670 3.570200 3.122277 3.775966 0.977989 0.000000 3.017487 1.947067 4.131539 3.134236 3.725079 3.487303 4.184617 4.698497 2.274022 5.093243 5.600566 3.657351 3.467534 4.538604 3.261291 3.745029 3.419822 3.194278 3.557413 0.969658 1.527160 0.000000 3.691871 3.802270 4.993526 2.860243 3.848947 3.216002 4.734439 5.323111 3.737215 6.087505 6.762030 2.775801 3.258207 5.937833 1.823034 4.569984 4.421600 4.427082 5.255600 2.795765 1.838782 3.019447 0.000000 4.531523 4.727763 5.773827 3.534655 4.670139 4.030612 5.588744 6.026966 4.395156 6.971364 7.650593 3.474000 4.009485 6.865096 2.514406 5.344596 5.153283 5.031773 5.888373 3.520559 2.544757 3.878080 0.965555 0.000000 3.031411 3.387117 4.233157 1.989090 3.380904 2.981696 4.344677 5.798012 4.294599 5.799143 6.374222 2.993878 3.601767 5.737522 2.194956 4.990173 4.951279 5.067212 5.826199 3.069272 2.230091 3.039096 0.970129 1.549207 0.000000 3.793121 2.920293 4.403495 4.944615 3.593074 3.591976 3.084004 3.397996 4.034457 2.723901 3.210279 4.071228 3.466673 1.759451 4.541150 2.774983 3.171400 4.222267 4.251957 4.239990 4.690455 3.537657 5.588946 6.540547 5.563539 0.000000 4.014929 3.209266 4.865845 4.999422 3.614033 3.329034 3.228282 2.435986 3.477101 3.042678 3.740510 3.463180 2.711694 2.187825 3.956548 1.797835 2.263922 3.532361 3.682401 3.964157 4.322728 3.426512 5.151356 6.067940 5.276431 0.981910 0.000000 3.019692 1.990656 3.673346 4.133642 3.137883 3.232083 2.836321 3.885728 3.726106 2.916664 3.334003 3.867265 3.412698 2.091977 4.176942 3.088711 3.340503 4.135334 4.229026 3.563204 4.025171 2.752399 4.976078 5.939475 4.859620 0.969159 1.536961 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8083,-.7008,-.3556;-.8354,-.2678,-1.3035;-3.0835,-.5014,-.8769;-1.5835,-2.0545,-.0543;-1.682,.0799,.9078;-.757,-.0135,1.3887;-1.8762,1.0773,.8027;2.5228,2.4101,1.4069;3.1024,-.3081,-.9969;-1.9821,2.6163,.6195;-2.7866,2.8594,.1434;.5441,-.1519,2.0552;1.1493,.5129,1.6506;-1.2413,2.7263,-.0262;.8682,-1.032,1.7717;2.0818,1.7635,.842;2.7916,1.3129,.3209;3.7933,.3247,-.6862;4.0652,.8132,-1.4729;1.8137,-1.4322,-1.3762;1.6661,-1.9575,-.5646;.9776,-.9537,-1.4868;1.0044,-2.6751,.9938;1.2849,-3.4883,1.4322;.0748,-2.8043,.7484;.1695,2.4618,-1.0437;.8726,2.2878,-.3808;-.092,1.5784,-1.3444; 0.6366321 0.4773648 0.3672364 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.74D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 670 670 670 670 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565489299982 -936.602730661849 -0.037241361867 -936.602897564345 -0.000166902496 -936.603052595268 -0.000155030923 -936.603062199421 -0.000009604153 -936.603063079103 -0.000000879682 -936.603063115597 -0.000000036494 -936.603063126502 -0.000000010905 -936.603063126493 0.000000000009 -936.603063126598 -0.000000000104 -936.603063127 10 9.333952005772e+02 -4.116252972523e+03 1.298161418502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2714.200S Fri May 5 12:17:03 2023 -24.65659 -24.65417 -24.64913 -19.16260 -19.14259 -19.13531 -19.13177 -19.12939 -19.12406 -19.12276 -19.12222 -6.86405 -1.20863 -1.16634 -1.16398 -1.06329 -1.03315 -1.02630 -1.02360 -1.01612 -1.00786 -1.00453 -0.99984 -0.59415 -0.57855 -0.55557 -0.54670 -0.54345 -0.53854 -0.53769 -0.53156 -0.52588 -0.52121 -0.51020 -0.50098 -0.44522 -0.43941 -0.43601 -0.42554 -0.42311 -0.41169 -0.40844 -0.40190 -0.39890 -0.39452 -0.38642 -0.38011 -0.37687 -0.37283 -0.33924 -0.33762 -0.33436 -0.32977 -0.32616 -0.32264 -0.32093 -0.00549 0.01825 0.02314 0.03299 0.05115 0.06550 0.07331 0.08558 0.09040 0.10319 0.11077 0.11657 0.12650 0.13638 0.13847 0.14431 0.14640 0.15588 0.16107 0.16702 0.16975 0.17250 0.17946 0.18734 0.19502 0.19810 0.20230 0.20952 0.21522 0.21980 0.22621 0.23000 0.23265 0.23897 0.24441 0.24999 0.25413 0.25515 0.26005 0.26425 0.27309 0.27384 0.27838 0.28227 0.28591 0.28905 0.28957 0.29469 0.30074 0.30574 0.31054 0.32232 0.32579 0.34924 0.35932 0.37415 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1.41915 1.43197 1.43809 1.44548 1.46294 1.46807 1.47789 1.49867 1.50586 1.51677 1.51989 1.53391 1.54409 1.55071 1.55912 1.56654 1.57919 1.58611 1.60621 1.61288 1.62432 1.63826 1.64874 1.65680 1.66839 1.67492 1.68577 1.70496 1.71157 1.73979 1.74554 1.76449 1.77568 1.80742 1.81904 1.82524 1.82772 1.84384 1.86906 1.89023 1.92161 1.93506 1.97208 2.01580 2.03236 2.04692 2.08016 2.08442 2.09489 2.14956 2.17399 2.17702 2.19616 2.20643 2.21928 2.24568 2.25904 2.29006 2.29331 2.31285 2.32157 2.34825 2.39380 2.41358 2.53750 2.56964 2.62505 2.64222 2.68537 2.70020 2.73663 2.74735 2.75932 2.77382 2.79912 2.80622 2.81122 2.82460 2.83387 2.85942 2.87527 2.89737 2.90668 2.98098 2.99312 3.04377 3.06727 3.11612 3.14286 3.15988 3.16953 3.18419 3.19409 3.20882 3.22370 3.22783 3.24555 3.27842 3.29565 3.30689 3.31752 3.32801 3.34816 3.35772 3.37556 3.39278 3.40084 3.41965 3.42837 3.43689 3.44868 3.46618 3.47070 3.48088 3.48912 3.49996 3.50291 3.50764 3.52264 3.53260 3.54330 3.55987 3.58187 3.59903 3.61994 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5.75563 5.77219 5.79479 5.79986 5.82294 5.83696 5.86073 5.90830 5.92594 5.93112 5.95099 6.09423 6.42591 6.45779 6.48623 6.50168 6.55578 6.60218 6.64044 6.64169 6.64550 6.64864 6.67641 6.71459 6.73474 6.74309 6.75686 6.76368 6.85918 6.89515 6.91343 6.92948 6.94284 6.95237 6.97228 6.99102 6.99686 7.01260 7.01889 7.02792 7.03379 7.04275 7.06988 7.09023 7.11065 7.12670 7.14607 7.16260 7.17987 7.22667 7.35125 7.36578 7.39173 7.44041 7.45281 7.65068 8.04367 8.05258 14.35392 14.37217 14.38087 14.38589 14.38930 14.39504 14.40184 14.40880 14.41093 14.41880 14.43023 14.43575 14.44635 14.44969 14.45363 14.45973 14.46509 14.47268 14.48192 14.48759 14.49878 14.50700 14.52075 14.59788 14.66581 14.67388 14.67999 14.68379 14.69016 14.70634 14.71753 14.77276 14.94086 15.03998 15.04629 15.04940 15.06080 15.07770 15.08916 15.09608 15.99464 19.32601 19.34024 19.36022 19.36590 19.37510 19.38987 19.41348 19.41850 19.44627 19.48045 19.50619 19.56736 19.58979 19.62367 19.63139 50.01713 50.02128 50.02907 50.03636 50.05968 50.06312 50.09400 50.12414 66.98867 67.06785 67.07731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.261876 -0.484144 -0.473980 -0.427619 -1.146387 0.726922 0.610891 0.303197 0.504666 -0.789259 0.286567 -0.902463 0.474085 0.483458 0.401672 -0.774845 0.491984 -0.820271 0.295129 -0.751594 0.393724 0.328196 -0.661673 0.335001 0.350622 -0.774292 0.434326 0.324211 -0.00000 4.7360 1.2485 2.8934 5.6886 -79.8735 -62.5640 -81.1713 -2.5045 1.3618 -8.0118 -5.3372 11.9723 -6.6350 -2.5045 1.3618 -8.0118 14.3524 -57.0026 -9.9553 23.1123 66.6171 3.1450 19.1844 -4.0408 43.0436 0.5025 -1915.4909 -1086.8198 -633.8438 25.3449 -64.3113 -57.7068 -77.4805 7.5650 -18.6378 -386.6801 -357.7559 -297.9024 -47.0866 95.9312 38.4615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-215 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF22water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6030631 RMSD=2.452e-09 Dipole=0.1462455,2.2142873,0.2907689 Quadrupole=7.8933274,-4.4393651,-3.4539623,0.8007561,-7.0717533,-1.416287 PG=C01 [X(B1F3H16O8)] 0 0.5172090383 -1.8648309381 0.0321119806 0 -0.5579962664 -1.2712662575 -0.6919948365 0 0.1927331475 -3.1814867289 0.3463697256 0 1.6856979985 -1.7962012239 -0.7448233421 0 0.7612554367 -1.1183418273 1.2989277448 0 1.0268542542 -0.1140911889 1.170222899 0 -0.0185528049 -1.1495787867 1.9580729157 0 -1.1806167553 3.3059830286 1.4189549904 0 -0.8434835371 2.3981143955 -2.125794722 0 -1.2611668951 -1.0307954625 2.8827292444 0 -1.6498969016 -1.8965950948 3.0625607645 0 1.3990394934 1.2933189127 0.9782833291 0 0.5611015528 1.8072650007 0.9034961511 0 -1.867376309 -0.590209454 2.2375853313 0 1.8179542784 1.3137652946 0.0927578775 0 -1.0196402564 2.5695497559 0.8160551472 0 -1.1257189628 2.9263322869 -0.1004142655 0 -1.1954703213 3.2597569386 -1.7968835165 0 -2.1126028358 3.2922544322 -2.0958454208 0 -0.0958107081 0.8788705711 -2.5740430069 0 0.8485875525 0.9614420602 -2.3337191449 0 -0.4120260021 0.1693073736 -1.9937283735 0 2.4969129806 0.8320721635 -1.5291046961 0 3.3502501588 1.1041733755 -1.8897607374 0 2.5521192905 -0.1267021882 -1.3917911094 0 -2.5318228352 0.2428840894 0.8375375987 0 -2.056952305 1.101927744 0.8637917343 0 -2.0448467475 -0.273196208 0.1773977124