Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization 8h2O-BF3/ CONF108 gas 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 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:-.4682,-1.268,.0753;.4679,-2.2939,.2109;-.1235,-.5344,-1.1026;-1.753,-1.7354,-.0416;-.3686,-.3854,1.2638;.5208,.1959,1.4218;-1.2167,.0676,1.6233;2.1602,1.8126,-1.1879;-3.4752,.2197,-.6782;-2.4488,.7702,2.073;-2.9342,.9823,1.2355;1.6864,.899,1.5653;1.7376,1.5754,.8325;-3.0263,.2077,2.593;2.401,.2663,1.3916;1.775,2.4521,-.5566;.8767,2.6157,-.8649;-3.4791,1.121,-.3436;-2.7599,1.5695,-.8237;-1.1119,1.9381,-1.6588;-.7425,1.0485,-1.5351;-1.1777,2.0716,-2.6064;2.7163,.2736,-2.0195;1.9,-.2012,-2.1944;3.1247,-.2359,-1.3061;3.117,-1.3126,.4214;2.2939,-1.8207,.3645;3.7836,-1.91,.7648; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084056/Gau-566.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084056/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF108/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF108 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 5 5 6 7 8 8 9 10 10 11 12 12 13 15 16 18 19 20 20 23 23 25 26 26 2 3 4 5 27 21 6 7 12 10 16 23 18 11 14 18 13 15 16 26 17 19 20 21 22 24 25 26 27 28 1.3954 1.4299 1.3721 1.4838 1.8926 1.7538 1.0742 1.0265 1.3687 1.488 0.9777 1.8356 0.9615 0.991 0.9593 1.6763 0.9986 0.9702 1.6431 1.9867 0.9637 0.9741 1.8839 0.9711 0.9593 0.9605 0.9671 2.0356 0.9689 0.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 1 6 16 7 7 11 6 6 13 12 8 8 13 9 9 11 18 19 19 21 8 8 24 23 15 15 15 25 25 27 2 1 1 1 1 1 1 2 3 5 5 5 8 10 10 10 12 12 12 15 16 16 16 18 18 18 19 20 20 20 23 23 23 25 26 26 26 26 26 26 27 3 4 5 4 5 5 27 21 6 7 7 23 11 14 14 13 15 15 26 13 17 17 11 19 19 20 21 22 22 24 25 25 26 25 27 28 27 28 28 26 107.1899 112.7075 108.3289 109.2862 109.7821 109.4961 118.1195 125.5294 119.689 119.1811 113.1896 163.8071 104.552 112.6701 106.7802 108.3438 105.8713 105.8124 150.6049 101.8773 105.7693 109.8694 104.4133 104.8959 105.2119 162.6312 95.5735 113.8961 106.2269 103.8521 103.615 103.4597 154.5688 89.7369 98.0083 124.8181 103.3342 129.1157 106.5557 162.8383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 10 12 3 5 5 10 12 3 6 7 11 13 21 6 7 11 13 21 12 10 18 16 20 12 10 18 16 20 20 4 1 3 8 20 4 1 3 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.3467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3818 166.7222 170.3625 180.5372 183.1911 183.4564 181.0189 184.3667 187.1095 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 23 23 16 16 7 7 14 14 6 6 15 15 6 13 12 12 12 9 11 18 18 8 24 23 23 23 15 25 28 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 15 15 15 18 18 19 19 23 23 25 25 25 26 26 26 2 2 2 3 3 3 5 5 5 5 5 5 27 20 20 10 10 10 10 12 12 12 12 16 16 23 23 18 18 18 18 16 16 16 16 15 15 26 26 26 19 19 20 20 25 25 26 26 26 27 27 27 27 27 27 21 21 21 6 7 6 7 6 7 26 19 22 11 14 11 14 13 15 13 15 13 17 24 25 9 19 9 19 8 17 8 17 26 26 25 27 28 20 20 21 22 26 26 15 27 28 2 2 2 59.0471 179.3276 -59.357 -165.4583 72.106 -48.001 66.5909 -146.5256 -50.1535 96.73 -170.1328 -23.2493 0.202 -32.7048 -149.5933 -35.9384 79.4804 111.1823 -133.399 67.1718 -45.2752 -81.3938 166.1592 20.8417 -94.0111 62.7536 -45.0882 54.0988 -54.1672 -62.7238 -170.9898 -83.7248 26.3015 26.4829 136.5091 34.1198 -80.7514 67.7115 -35.7185 -152.3565 -40.3686 69.4627 4.1155 114.6228 68.2312 -39.9041 -61.2566 36.9122 161.6738 33.9108 -57.7269 163.9533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 953.1385027515 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= 1.87D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 30 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00175 0.00185 0.00422 0.00519 0.00559 0.00711 0.00885 0.01026 0.01194 0.01495 0.01672 0.01727 0.01894 0.02188 0.02208 0.02496 0.02657 0.02908 0.03569 0.03884 0.04492 0.04731 0.04944 0.05253 0.05840 0.05974 0.06093 0.06342 0.06590 0.06666 0.06869 0.07202 0.07766 0.07909 0.08216 0.08436 0.08771 0.09357 0.09673 0.10497 0.10761 0.10912 0.11638 0.11830 0.12079 0.12827 0.13167 0.13589 0.14014 0.14462 0.15705 0.17325 0.18128 0.19276 0.21078 0.21803 0.30990 0.35083 0.36821 0.42590 0.44494 0.47027 0.48738 0.49625 0.50359 0.51291 0.51709 0.52412 0.52868 0.53215 0.54743 0.55252 0.55478 0.55696 0.55770 0.56360 0.86656 -1.54979695e-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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.64711 2.72849 2.61114 2.80903 3.50163 3.33073 2.01021 1.92047 2.65567 2.90931 1.85016 3.53240 1.82703 1.87223 1.81746 3.22167 1.87928 1.83947 3.21258 3.66263 1.83077 1.84180 3.64393 1.83996 1.81986 1.82729 1.83266 3.85183 1.84098 1.81850 1.86827 1.98724 1.89028 1.90416 1.90913 1.90354 2.09689 2.30288 2.05975 2.06621 1.97801 2.78536 1.80430 2.09298 1.88049 1.88569 1.85134 1.85878 2.65557 1.72387 1.83768 1.96797 1.80150 1.83856 1.88736 2.78658 1.59739 2.03204 1.86021 1.75699 1.90133 1.79417 2.59227 1.50188 1.78112 2.21202 1.81207 2.22113 1.86302 2.76297 3.13320 3.13829 2.82797 2.93773 3.13378 3.20534 3.24227 3.20903 3.20738 3.42586 1.04615 -3.13124 -1.01064 -2.97489 1.15045 -0.93047 1.18680 -2.60259 -0.84370 1.65010 -2.92501 -0.43121 -0.11094 -0.59146 -2.64774 -0.44067 1.65371 2.03087 -2.15795 1.20736 -0.76769 -1.31704 2.99110 0.43981 -1.59544 0.93108 -0.94750 0.72903 -1.16531 -1.44437 2.94447 -1.49725 0.39922 0.42536 2.32184 0.39305 -1.61287 1.36806 -0.43499 -2.56078 -0.73273 1.18432 0.35353 2.26278 1.29419 -0.55899 -1.09479 0.67586 2.84099 0.63002 -0.92079 2.98036 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00011 -0.00001 0.00017 0.00021 -0.00059 0.00003 -0.00002 -0.00004 0.00005 0.00006 -0.00091 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00006 -0.00059 0.00000 0.00002 -0.00028 0.00003 0.00000 0.00002 -0.00001 0.00099 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00003 0.00006 -0.00004 -0.00018 -0.00012 -0.00009 -0.00008 -0.00002 0.00010 -0.00002 0.00049 0.00004 0.00004 -0.00014 0.00002 0.00036 -0.00015 0.00005 -0.00010 -0.00021 -0.00002 -0.00033 0.00018 -0.00012 -0.00019 -0.00001 -0.00012 0.00037 0.00008 -0.00100 -0.00005 -0.00000 -0.00065 -0.00022 0.00090 -0.00006 0.00030 -0.00003 0.00016 0.00020 0.00011 -0.00002 0.00008 0.00038 -0.00007 0.00006 -0.00033 -0.00015 -0.00013 -0.00018 -0.00024 -0.00027 -0.00027 0.00024 -0.00008 0.00027 -0.00005 0.00023 -0.00010 0.00132 0.00012 0.00036 0.00060 0.00100 0.00010 0.00050 -0.00016 -0.00012 0.00017 0.00022 0.00013 0.00028 -0.00077 -0.00091 -0.00043 -0.00028 -0.00110 -0.00095 -0.00013 -0.00015 -0.00024 -0.00027 -0.00017 -0.00016 0.00052 0.00076 0.00132 0.00007 -0.00030 0.00006 -0.00005 0.00004 0.00001 0.00039 0.00038 0.00077 -0.00152 -0.00142 -0.00234 0.00005 -0.00002 0.00004 -0.00004 -0.00028 0.00007 -0.00001 -0.00007 -0.00012 0.00028 0.00000 0.00009 0.00000 -0.00000 -0.00001 -0.00007 -0.00002 -0.00003 0.00015 0.00043 -0.00001 0.00002 -0.00021 0.00000 0.00000 0.00001 0.00002 -0.00023 0.00002 -0.00000 -0.00001 -0.00004 0.00007 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00011 -0.00014 0.00007 -0.00000 0.00018 -0.00010 0.00013 0.00021 0.00000 -0.00002 -0.00003 0.00002 0.00004 -0.00006 -0.00006 -0.00005 0.00003 -0.00005 0.00017 -0.00004 -0.00003 -0.00014 -0.00002 -0.00010 0.00015 -0.00007 -0.00005 0.00012 -0.00005 0.00001 0.00001 0.00006 0.00001 0.00003 0.00004 -0.00011 0.00012 -0.00002 -0.00015 -0.00008 0.00007 -0.00025 -0.00003 -0.00006 -0.00007 0.00003 0.00008 0.00011 0.00011 -0.00016 0.00008 -0.00019 0.00009 -0.00018 0.00015 0.00002 -0.00001 -0.00024 0.00003 -0.00047 -0.00021 -0.00007 -0.00015 0.00026 0.00018 0.00008 0.00013 -0.00019 -0.00001 0.00023 0.00029 0.00019 0.00025 0.00000 0.00003 0.00004 0.00007 0.00008 -0.00016 0.00003 0.00010 0.00006 0.00007 -0.00001 -0.00044 -0.00039 0.00012 0.00032 -0.00009 -0.00016 -0.00019 -0.00028 -0.00018 -0.00017 0.00003 -0.00013 0.00003 0.00013 -0.00007 -0.00051 0.00002 -0.00009 -0.00016 0.00033 0.00006 -0.00082 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-0.00180 -0.00160 -0.00251 2.64715 2.72836 2.61117 2.80916 3.50157 3.33021 2.01023 1.92039 2.65551 2.90964 1.85023 3.53158 1.82704 1.87224 1.81745 3.22157 1.87926 1.83946 3.21278 3.66247 1.83076 1.84184 3.64344 1.83999 1.81986 1.82732 1.83268 3.85260 1.84101 1.81850 1.86823 1.98722 1.89032 1.90419 1.90919 1.90348 2.09672 2.30277 2.05954 2.06599 1.97805 2.78546 1.80447 2.09336 1.88066 1.88595 1.85121 1.85878 2.65589 1.72374 1.83777 1.96781 1.80123 1.83849 1.88706 2.78672 1.59745 2.03182 1.86017 1.75674 1.90168 1.79415 2.59143 1.50176 1.78107 2.21149 1.81180 2.22204 1.86296 2.76332 3.13318 3.13848 2.82821 2.93773 3.13388 3.20539 3.24250 3.20888 3.20751 3.42528 1.04597 -3.13143 -1.01089 -2.97511 1.15027 -0.93063 1.18715 -2.60283 -0.84336 1.64985 -2.92470 -0.43149 -0.10947 -0.59132 -2.64740 -0.44031 1.65473 2.03049 -2.15766 1.20713 -0.76795 -1.31661 2.99150 0.44003 -1.59503 0.93013 -0.94843 0.72883 -1.16531 -1.44528 2.94377 -1.49738 0.39909 0.42516 2.32163 0.39295 -1.61319 1.36862 -0.43413 -2.55941 -0.73258 1.18401 0.35314 2.26233 1.29434 -0.55866 -1.09449 0.67608 2.84157 0.62822 -0.92240 2.97785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.001530 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.736870e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 5 5 6 7 8 8 9 10 10 11 12 12 13 15 16 18 19 20 20 23 23 25 26 26 2 3 4 5 27 21 6 7 12 10 16 23 18 11 14 18 13 15 16 26 17 19 20 21 22 24 25 26 27 28 1.4008 1.4439 1.3818 1.4865 1.853 1.7625 1.0638 1.0163 1.4053 1.5395 0.9791 1.8693 0.9668 0.9907 0.9618 1.7048 0.9945 0.9734 1.7 1.9382 0.9688 0.9746 1.9283 0.9737 0.963 0.967 0.9698 2.0383 0.9742 0.9623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 1 6 16 7 7 11 6 6 13 12 8 8 13 9 9 11 18 19 19 21 8 8 24 23 15 15 15 25 25 27 2 1 1 1 1 1 1 2 3 5 5 5 8 10 10 10 12 12 12 15 16 16 16 18 18 18 19 20 20 20 23 23 23 25 26 26 26 26 26 26 27 3 4 5 4 5 5 27 21 6 7 7 23 11 14 14 13 15 15 26 13 17 17 11 19 19 20 21 22 22 24 25 25 26 25 27 28 27 28 28 26 107.0443 113.8603 108.3048 109.1005 109.385 109.0648 120.1429 131.9453 118.0148 118.3849 113.3316 159.5896 103.3787 119.919 107.7442 108.0422 106.0742 106.5003 152.1527 98.7703 105.2912 112.7566 103.2181 105.3417 108.1375 159.6593 91.5237 116.4275 106.582 100.6683 108.938 102.7982 148.5263 86.0515 102.0505 126.7391 103.8241 127.2611 106.7434 158.3066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 10 12 3 5 5 10 12 6 7 11 13 21 6 7 11 13 12 10 18 16 20 12 10 18 16 20 4 1 3 8 20 4 1 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.5189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.811 162.0306 168.3197 179.5521 183.6522 185.7685 183.8638 183.7692 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 23 23 16 16 7 7 14 14 6 6 15 15 6 13 12 12 12 9 11 18 18 8 24 23 23 23 15 25 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 15 15 15 18 18 19 19 23 23 25 25 25 26 26 2 2 2 3 3 3 5 5 5 5 5 5 27 20 20 10 10 10 10 12 12 12 12 16 16 23 23 18 18 18 18 16 16 16 16 15 15 26 26 26 19 19 20 20 25 25 26 26 26 27 27 27 27 27 21 21 21 6 7 6 7 6 7 26 19 22 11 14 11 14 13 15 13 15 13 17 24 25 9 19 9 19 8 17 8 17 26 26 25 27 28 20 20 21 22 26 26 15 27 28 2 2 59.9399 -179.4066 -57.9052 -170.4488 65.9159 -53.3121 67.9986 -149.1172 -48.3407 94.5435 -167.5908 -24.7066 -6.3565 -33.8884 -151.7045 -25.2483 94.7504 116.36 -123.6413 69.1768 -43.9851 -75.4606 171.3775 25.1994 -91.4121 53.347 -54.2879 41.7703 -66.7675 -82.7566 168.7056 -85.7863 22.8736 24.3715 133.0314 22.5199 -92.4106 78.3841 -24.9231 -146.7221 -41.9822 67.8566 20.2559 129.6476 74.1515 -32.0279 -62.7271 38.7239 162.7767 36.0974 -52.7576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0302338119 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 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-1024.9246 -681.3825 -48.7804 37.2291 -98.7609 -90.7345 8.2256 -32.1418 -460.5490 -430.9551 -262.6658 -35.3837 -3.7175 -17.1042 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:-.467,-1.2447,.0653;.4656,-2.2867,.1465;-.1094,-.4452,-1.0826;-1.7735,-1.6732,-.0714;-.353,-.4192,1.2963;.5354,.1487,1.4365;-1.1869,.045,1.6456;2.0505,1.8949,-1.1687;-3.148,-.0312,-.6757;-2.4339,.8435,2.067;-2.9366,.9475,1.2196;1.7472,.8499,1.5585;1.7573,1.5693,.872;-3.0367,.4809,2.7228;2.4482,.2216,1.3108;1.6753,2.5319,-.5268;.7657,2.6867,-.8225;-3.3557,.8809,-.4316;-2.7226,1.4313,-.9278;-1.0587,2.0165,-1.707;-.6888,1.1173,-1.6567;-1.0821,2.2523,-2.6404;2.531,.2603,-1.9378;1.6777,-.1945,-1.9394;3.0458,-.2511,-1.2944;3.0798,-1.3726,.4073;2.2683,-1.9085,.3492;3.7807,-1.9622,.7026; 0.000000 1.400791 0.000000 1.443853 2.287484 0.000000 1.381756 2.331814 2.302091 0.000000 1.486473 2.340890 2.391455 2.336802 0.000000 2.196952 2.756923 2.667312 3.305185 1.063756 0.000000 2.163036 3.227217 2.973915 2.498868 1.016271 1.738017 0.000000 4.209164 4.661213 3.185685 5.343976 4.148248 3.483023 4.671497 0.000000 3.034737 4.338416 3.093501 2.225076 3.442590 4.249894 3.039834 5.565724 0.000000 3.497953 4.679068 4.121071 3.367882 2.553102 3.113937 1.539542 5.628859 2.966068 0.000000 3.498155 4.815302 3.902865 3.144519 2.923818 3.569275 2.014355 5.609999 2.143590 0.990743 0.000000 3.394000 3.670736 3.478447 4.627916 2.467867 1.405321 3.043737 2.936206 5.452643 4.211884 4.697050 0.000000 3.676458 4.130799 3.370917 4.885686 2.930460 1.956936 3.404408 2.087155 5.386902 4.418158 4.747567 0.994473 0.000000 4.079623 5.153996 4.889515 3.747482 3.169746 3.811118 2.184541 6.559124 3.438713 0.961761 1.577136 4.937355 5.252798 0.000000 3.492744 3.402585 3.565713 4.829391 2.873628 1.918322 3.654739 3.017557 5.943719 4.979279 5.434266 0.973404 1.576822 5.669673 0.000000 4.382057 5.013552 3.515267 5.457513 4.018340 3.291444 4.369937 0.979063 5.464037 5.144257 5.179698 2.680130 1.700025 6.080225 3.051562 0.000000 4.214645 5.075776 3.262222 5.101034 3.922688 3.405469 4.108874 1.548365 4.767163 4.688657 4.571840 3.163252 2.258943 5.647360 3.668546 0.968800 0.000000 3.620767 4.997094 3.566613 3.026070 3.700289 4.377985 3.117286 5.549669 0.966822 2.663429 1.704832 5.477350 5.321254 3.195580 6.095591 5.295825 4.516648 0.000000 3.637966 5.014219 3.220820 3.357426 3.739752 4.224857 3.301916 4.801637 1.543791 3.065481 2.211534 5.147710 4.829848 3.785273 5.762977 4.551212 3.708882 0.974640 0.000000 3.758572 4.927188 2.711296 4.098861 3.930760 3.988960 3.891489 3.157861 3.101906 4.184469 3.637856 4.460722 3.844620 5.088567 4.962630 3.022115 2.135468 2.862267 1.928282 0.000000 2.931440 4.021368 1.762545 3.387715 3.345698 3.464795 3.507574 2.889096 2.885955 4.121345 3.654315 4.042676 3.547099 5.009698 4.410127 2.977704 2.296675 2.944326 2.183150 0.973666 0.000000 4.464097 5.546603 3.263310 4.742128 4.813150 4.864451 4.822196 3.479538 3.652710 5.096227 4.476749 5.253843 4.567890 5.976821 5.674419 3.485482 2.628359 3.453864 2.509712 0.963027 1.552624 0.000000 3.907103 3.885531 2.863774 5.074519 4.386203 3.921861 5.168162 1.869264 5.824875 6.405319 6.351057 3.631227 3.194836 7.264234 3.249842 2.807699 3.201138 6.108008 5.476500 4.002997 3.343796 4.185242 0.000000 3.117920 3.193330 1.997718 4.193654 3.826751 3.580443 4.595153 2.257960 4.991090 5.833801 5.707451 3.651118 3.319815 6.664661 3.366058 3.070594 3.221840 5.363351 4.798889 3.525732 2.720520 3.754278 0.966962 0.000000 3.895592 3.588475 3.168308 5.171422 4.276888 3.730915 5.162035 2.368827 6.228514 6.520981 6.598896 3.322201 3.109195 7.325983 2.714248 3.195675 3.748544 6.557857 6.019913 4.707399 3.993905 5.011808 0.969802 1.513603 0.000000 3.565497 2.781600 3.640202 4.886037 3.671972 3.138116 4.663395 3.770866 6.462021 6.169755 6.499191 2.835554 3.258823 6.797675 1.938181 4.253312 4.831662 6.870074 6.581185 5.751876 4.966101 6.304745 2.909820 2.976706 2.038302 0.000000 2.828889 1.852984 3.137597 4.070323 3.160047 2.901251 4.175461 4.100773 5.823259 5.712613 6.000382 3.056507 3.553767 6.283767 2.343935 4.564632 4.974478 6.326080 6.139465 5.540965 4.682187 6.121617 3.162713 2.919571 2.460223 0.974206 0.000000 4.354710 3.376996 4.541071 5.615240 4.452025 3.940355 5.440062 4.622962 7.323607 6.953676 7.338604 3.574198 4.073593 7.518396 2.629434 5.112834 5.746949 7.765169 7.514413 6.712409 5.918274 7.251497 3.670541 3.811492 2.730543 0.962309 1.554114 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:-.3242,-1.234,-.5852;.7238,-2.1289,-.8367;.0493,.0309,-1.1729;-1.5388,-1.6345,-1.1082;-.4583,-1.0739,.8865;.3257,-.5798,1.4088;-1.38,-.883,1.2697;1.8754,2.2772,.1569;-3.0436,.0046,-1.1147;-2.761,-.4584,1.8013;-3.1758,-.004,1.0248;1.4125,.0615,2.0272;1.4031,1.0172,1.7524;-3.3795,-1.1244,2.116;2.2139,-.3303,1.6375;1.3499,2.5141,.9483;.4664,2.7285,.6135;-3.3964,.681,-.5207;-2.7908,1.4399,-.6054;-1.1433,2.4302,-.7577;-.6651,1.6383,-1.0616;-1.0939,3.0726,-1.4734;2.6512,1.2273,-1.181;1.8713,.7705,-1.5249;3.1546,.5098,-.7659;3.148,-1.2718,.2242;2.4264,-1.7708,-.1993;3.8838,-1.8832,.3284; 0.6859665 0.4693180 0.3967843 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 1.87D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 9.73155395e-02 -3.69316875e-01 -4.21166549e-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 0.000284871 -0.000520205 0.003089032 0.007676106 -0.003726617 0.001004798 0.003343231 0.006311853 -0.005355900 -0.008460814 -0.000457693 0.000596981 -0.000568134 0.002854264 0.002046292 -0.002671871 -0.002334303 -0.001196865 0.002599887 -0.002522064 -0.002020076 0.000777721 -0.001155354 -0.002571482 -0.000215963 -0.003571206 -0.001765720 0.000752912 0.001806744 0.000809188 -0.001724536 0.000217707 -0.000167822 0.001474951 0.001474142 0.001411610 0.000740916 0.000080551 0.000736210 -0.002402386 -0.001062579 0.002501635 0.002362652 -0.001352222 -0.000530385 0.001213960 0.001633664 0.002107822 -0.003904882 0.001375151 -0.002160022 -0.000736186 0.001721528 0.002139632 0.001552567 0.001587358 -0.002432747 -0.000262922 0.002908728 0.004261273 0.001776484 -0.004660166 -0.000355676 -0.000013706 0.000951768 -0.003620405 0.001623929 0.004362647 -0.000303686 -0.004648392 -0.003001043 -0.000585960 0.001773478 -0.002908522 0.002830246 -0.000286491 0.006008814 -0.001011333 -0.004856447 -0.003719351 -0.000384957 0.002799064 -0.002303596 0.000928318 0.008460814 0.002707747 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.508793967821 -936.508794730656 -0.000000762834 -936.508794724405 0.000000006250 -936.508794744336 -0.000000019931 -936.508794744532 -0.000000000196 -936.508794744566 -0.000000000034 -936.508794745 6 9.336484827210e+02 -4.141397630172e+03 1.310783369448e+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) PT34194.100S Fri May 5 11:03:37 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 0.946300 -0.354973 -0.450043 -0.332794 -0.983409 0.575863 0.575155 0.350213 0.267203 -0.696669 0.422114 -0.707544 0.442059 0.282147 0.326345 -0.664888 0.324576 -0.616194 0.377793 -0.668820 0.312206 0.290091 -0.545524 0.258279 0.326949 -0.654800 0.284154 0.314213 -0.00000 -24.67409 -24.66558 -24.66137 -19.17361 -19.16942 -19.16498 -19.15288 -19.14508 -19.14345 -19.13303 -19.12715 -6.88735 -1.22473 -1.18114 -1.18071 -1.07681 -1.05849 -1.05589 -1.04562 -1.03446 -1.02757 -1.02496 -1.01106 -0.61630 -0.60374 -0.58463 -0.58416 -0.56744 -0.55762 -0.55711 -0.55051 -0.53873 -0.53671 -0.52600 -0.51670 -0.45814 -0.45243 -0.44900 -0.44111 -0.43503 -0.42744 -0.41901 -0.41592 -0.41390 -0.40816 -0.40047 -0.39415 -0.38808 -0.37644 -0.36239 -0.35670 -0.35537 -0.34590 -0.33746 -0.33101 -0.31871 -0.02482 -0.00753 0.00760 0.02986 0.04912 0.05201 0.05982 0.07685 0.08150 0.09250 0.09872 0.11082 0.11949 0.12427 0.12907 0.13322 0.14544 0.14834 0.14964 0.15127 0.15745 0.16528 0.17059 0.17482 0.18197 0.19508 0.19772 0.20030 0.20322 0.21016 0.21530 0.21764 0.22131 0.22177 0.22936 0.24281 0.24524 0.25170 0.25544 0.25853 0.26486 0.26834 0.27359 0.28085 0.28138 0.28666 0.29639 0.30347 0.30920 0.32308 0.32984 0.33706 0.34550 0.35537 0.36251 0.36958 0.38268 0.38812 0.39944 0.40065 0.42986 0.44770 0.45194 0.46853 0.47769 0.48142 0.49504 0.50019 0.50442 0.52167 0.52411 0.53149 0.53911 0.54207 0.55415 0.56524 0.57562 0.58479 0.58995 0.60530 0.61685 0.62986 0.64103 0.66300 0.67085 0.68185 0.69213 0.76282 0.91598 0.93507 0.94007 0.94231 0.94856 0.95985 0.96749 0.97257 0.98014 0.98447 1.00094 1.00155 1.01392 1.02010 1.02734 1.03186 1.04069 1.04435 1.05864 1.07024 1.07763 1.09166 1.11226 1.12338 1.13788 1.18919 1.21390 1.23510 1.24576 1.26152 1.26841 1.28228 1.29359 1.29697 1.30749 1.31321 1.32504 1.33694 1.33898 1.35099 1.36063 1.37087 1.37660 1.39272 1.39859 1.40128 1.40705 1.41407 1.43527 1.45614 1.46749 1.47293 1.48114 1.49261 1.50301 1.51823 1.53114 1.55107 1.55749 1.57669 1.58871 1.60399 1.62070 1.63081 1.63639 1.65514 1.67809 1.69970 1.72066 1.73010 1.74771 1.75725 1.77230 1.77352 1.80552 1.85826 1.90950 1.93858 1.98056 1.99624 2.00503 2.02912 2.04763 2.07474 2.09437 2.11313 2.11804 2.15890 2.21097 2.22447 2.24606 2.25605 2.28203 2.29309 2.29809 2.34936 2.37086 2.38389 2.41744 2.44088 2.47274 2.50316 2.53710 2.56949 2.61278 2.62763 2.64852 2.66291 2.67634 2.70175 2.72736 2.75041 2.79010 2.81774 2.85628 2.89834 3.04895 3.05422 3.08597 3.08794 3.10159 3.11155 3.11627 3.12033 3.12880 3.14388 3.15414 3.16544 3.18677 3.22612 3.23812 3.25159 3.28653 3.28999 3.29547 3.32039 3.32674 3.33786 3.35302 3.46995 3.61074 3.66071 3.67911 3.68940 3.69741 3.72591 3.74253 3.76468 3.78932 3.79379 3.80266 3.82065 3.82469 3.83574 3.85954 3.86772 3.87052 3.88207 3.88698 3.90241 3.90570 3.91210 3.93292 3.94052 3.97172 4.06700 4.22009 4.23913 4.37470 4.62966 4.65815 4.96056 4.97069 4.98704 4.99383 5.01367 5.03111 5.05766 5.07767 5.31856 5.34874 5.35911 5.37389 5.39802 5.41183 5.43850 5.57001 5.61144 5.62127 5.63345 5.64399 5.64706 5.66017 5.67839 5.85590 6.31675 6.32811 6.38690 6.39490 6.43535 6.45371 6.52751 6.64949 6.66878 14.53443 49.85341 49.85880 49.87129 49.88725 49.91149 49.91700 49.93438 49.96049 66.82290 66.82813 66.84730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.968342 -0.344348 -0.489029 -0.332782 -0.933968 0.567117 0.564652 0.337358 0.275055 -0.690656 0.398427 -0.693929 0.418436 0.289060 0.330405 -0.651624 0.332326 -0.609959 0.361069 -0.651334 0.297935 0.290526 -0.548225 0.257632 0.316133 -0.662613 0.286415 0.317582 -0.00000 1.49418104e-01 -4.79351811e-01 -2.19761597e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3798 -1.2184 -0.5586 1.3931 -66.8433 -74.3323 -78.8111 -9.6222 -1.4130 -11.6495 6.4856 -1.0034 -5.4822 -9.6222 -1.4130 -11.6495 47.0320 0.7255 -23.3042 -8.3253 -70.8319 29.8159 -22.9111 -2.5117 -13.1296 14.9710 -1687.4693 -1018.0708 -681.9183 -64.2954 -33.7922 -110.9976 -96.3952 -11.0853 -32.5690 -432.1856 -408.3142 -266.4420 -33.6092 -3.0625 -6.7642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5087947 8.125E-9 1.878E-5 3.122399,-6.4445655,3.3221665,-9.0461792,1.5240244,-5.6737583 C01 [X(B1F3H16O8)] 0.0802707 -0.5419797 0.014619 0.000025729 0.000047845 0.000034234 0.000011202 -0.000017507 -0.000000083 -0.000000424 -0.000008684 0.000003542 -0.000020707 -0.000012118 -0.000002246 -0.000025744 0.000024713 0.000021825 0.000017391 -0.000014567 -0.000004120 0.000051666 -0.000040588 -0.000020942 0.000009896 -0.000005281 0.000003782 0.000007432 0.000003633 0.000002520 -0.000054202 0.000006217 -0.000012792 0.000002683 0.000008466 0.000002027 -0.000023588 -0.000008692 -0.000025096 0.000015701 -0.000010950 0.000023747 0.000022953 0.000001472 0.000003668 -0.000025976 0.000025725 -0.000002770 -0.000014366 0.000011552 -0.000022334 0.000004435 -0.000001555 0.000008440 -0.000015286 0.000000093 0.000014196 0.000014434 0.000015878 -0.000014662 -0.000013705 -0.000011775 0.000015044 0.000009958 0.000008300 -0.000006984 -0.000002245 -0.000004904 0.000002846 0.000009214 0.000009720 -0.000027754 -0.000008888 0.000001079 0.000013263 -0.000003730 -0.000007214 0.000013646 0.000041411 -0.000022997 0.000016948 -0.000023284 0.000003371 -0.000047480 -0.000011961 -0.000001232 0.000007534 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:-.467,-1.2447,.0653;.4656,-2.2867,.1465;-.1094,-.4452,-1.0826;-1.7735,-1.6732,-.0714;-.353,-.4192,1.2963;.5354,.1487,1.4365;-1.1869,.045,1.6456;2.0505,1.8949,-1.1687;-3.148,-.0312,-.6757;-2.4339,.8435,2.067;-2.9366,.9475,1.2196;1.7472,.8499,1.5585;1.7573,1.5693,.872;-3.0367,.4809,2.7228;2.4482,.2216,1.3108;1.6753,2.5319,-.5268;.7657,2.6867,-.8225;-3.3557,.8809,-.4316;-2.7226,1.4313,-.9278;-1.0587,2.0165,-1.707;-.6888,1.1173,-1.6567;-1.0821,2.2523,-2.6404;2.531,.2603,-1.9378;1.6777,-.1945,-1.9394;3.0458,-.2511,-1.2944;3.0798,-1.3726,.4073;2.2683,-1.9085,.3492;3.7807,-1.9622,.7026; Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization 8h2O-BF3/ CONF108 gas 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:-.467,-1.2447,.0653;.4656,-2.2867,.1465;-.1094,-.4452,-1.0826;-1.7735,-1.6732,-.0714;-.353,-.4192,1.2963;.5354,.1487,1.4365;-1.1869,.045,1.6456;2.0505,1.8949,-1.1687;-3.148,-.0312,-.6757;-2.4339,.8435,2.067;-2.9366,.9475,1.2196;1.7472,.8499,1.5585;1.7573,1.5693,.872;-3.0367,.4809,2.7228;2.4482,.2216,1.3108;1.6753,2.5319,-.5268;.7657,2.6867,-.8225;-3.3557,.8809,-.4316;-2.7226,1.4313,-.9278;-1.0587,2.0165,-1.707;-.6888,1.1173,-1.6567;-1.0821,2.2523,-2.6404;2.531,.2603,-1.9378;1.6777,-.1945,-1.9394;3.0458,-.2511,-1.2944;3.0798,-1.3726,.4073;2.2683,-1.9085,.3492;3.7807,-1.9622,.7026; Optimization 8h2O-BF3/ CONF108 gas 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/gas/CONF108/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 5 5 6 7 8 8 9 10 10 11 12 12 13 15 16 18 19 20 20 23 23 25 26 26 2 3 4 5 27 21 6 7 12 10 16 23 18 11 14 18 13 15 16 26 17 19 20 21 22 24 25 26 27 28 1.4008 1.4439 1.3818 1.4865 1.853 1.7625 1.0638 1.0163 1.4053 1.5395 0.9791 1.8693 0.9668 0.9907 0.9618 1.7048 0.9945 0.9734 1.7 1.9382 0.9688 0.9746 1.9283 0.9737 0.963 0.967 0.9698 2.0383 0.9742 0.9623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 1 6 16 7 7 11 6 6 13 12 8 8 13 9 9 11 18 19 19 21 8 8 24 23 15 15 15 25 25 27 2 1 1 1 1 1 1 2 3 5 5 5 8 10 10 10 12 12 12 15 16 16 16 18 18 18 19 20 20 20 23 23 23 25 26 26 26 26 26 26 27 3 4 5 4 5 5 27 21 6 7 7 23 11 14 14 13 15 15 26 13 17 17 11 19 19 20 21 22 22 24 25 25 26 25 27 28 27 28 28 26 107.0443 113.8603 108.3048 109.1005 109.385 109.0648 120.1429 131.9453 118.0148 118.3849 113.3316 159.5896 103.3787 119.919 107.7442 108.0422 106.0742 106.5003 152.1527 98.7703 105.2912 112.7566 103.2181 105.3417 108.1375 159.6593 91.5237 116.4275 106.582 100.6683 108.938 102.7982 148.5263 86.0515 102.0505 126.7391 103.8241 127.2611 106.7434 158.3066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 10 12 3 5 5 10 12 3 6 7 11 13 21 6 7 11 13 21 12 10 18 16 20 12 10 18 16 20 20 4 1 3 8 20 4 1 3 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.5189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.811 162.0306 168.3197 179.5521 183.6522 185.7685 183.8638 183.7692 196.2872 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 23 23 16 16 7 7 14 14 6 6 15 15 6 13 12 12 12 9 11 18 18 8 24 23 23 23 15 25 28 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 15 15 15 18 18 19 19 23 23 25 25 25 26 26 26 2 2 2 3 3 3 5 5 5 5 5 5 27 20 20 10 10 10 10 12 12 12 12 16 16 23 23 18 18 18 18 16 16 16 16 15 15 26 26 26 19 19 20 20 25 25 26 26 26 27 27 27 27 27 27 21 21 21 6 7 6 7 6 7 26 19 22 11 14 11 14 13 15 13 15 13 17 24 25 9 19 9 19 8 17 8 17 26 26 25 27 28 20 20 21 22 26 26 15 27 28 2 2 2 59.9399 -179.4066 -57.9052 -170.4488 65.9159 -53.3121 67.9986 -149.1172 -48.3407 94.5435 -167.5908 -24.7066 -6.3565 -33.8884 -151.7045 -25.2483 94.7504 116.36 -123.6413 69.1768 -43.9851 -75.4606 171.3775 25.1994 -91.4121 53.347 -54.2879 41.7703 -66.7675 -82.7566 168.7056 -85.7863 22.8736 24.3715 133.0314 22.5199 -92.4106 78.3841 -24.9231 -146.7221 -41.9822 67.8566 20.2559 129.6476 74.1515 -32.0279 -62.7271 38.7239 162.7767 36.0974 -52.7576 170.7619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00050 0.00065 0.00088 0.00106 0.00123 0.00178 0.00276 0.00301 0.00364 0.00438 0.00476 0.00538 0.00612 0.00690 0.00709 0.00766 0.00888 0.00950 0.01118 0.01165 0.01192 0.01245 0.01334 0.01424 0.01646 0.01754 0.01800 0.01855 0.01998 0.02071 0.02229 0.02396 0.02635 0.02742 0.02864 0.03149 0.03486 0.03594 0.03712 0.04035 0.04576 0.04898 0.05392 0.06056 0.06157 0.06555 0.07144 0.07697 0.08202 0.08474 0.08673 0.09215 0.10133 0.11040 0.13256 0.16514 0.22071 0.22945 0.26318 0.28485 0.37410 0.38986 0.41378 0.43363 0.44604 0.45091 0.47884 0.48354 0.49004 0.49387 0.50504 0.51305 0.51997 0.52268 0.53748 0.53987 0.54120 Angle between quadratic step and forces= 76.21 degrees. 1 2 3 0.00126486 0.00000820 0.00000000 0.00000591 0.00000164 0.00000164 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.64711 2.72849 2.61114 2.80903 3.50163 3.33073 2.01021 1.92047 2.65567 2.90931 1.85016 3.53240 1.82703 1.87223 1.81746 3.22167 1.87928 1.83947 3.21258 3.66263 1.83077 1.84180 3.64393 1.83996 1.81986 1.82729 1.83266 3.85183 1.84098 1.81850 1.86827 1.98724 1.89028 1.90416 1.90913 1.90354 2.09689 2.30288 2.05975 2.06621 1.97801 2.78536 1.80430 2.09298 1.88049 1.88569 1.85134 1.85878 2.65557 1.72387 1.83768 1.96797 1.80150 1.83856 1.88736 2.78658 1.59739 2.03204 1.86021 1.75699 1.90133 1.79417 2.59227 1.50188 1.78112 2.21202 1.81207 2.22113 1.86302 2.76297 3.13320 3.13829 2.82797 2.93773 3.13378 3.20534 3.24227 3.20903 3.20738 3.42586 1.04615 -3.13124 -1.01064 -2.97489 1.15045 -0.93047 1.18680 -2.60259 -0.84370 1.65010 -2.92501 -0.43121 -0.11094 -0.59146 -2.64774 -0.44067 1.65371 2.03087 -2.15795 1.20736 -0.76769 -1.31704 2.99110 0.43981 -1.59544 0.93108 -0.94750 0.72903 -1.16531 -1.44437 2.94447 -1.49725 0.39922 0.42536 2.32184 0.39305 -1.61287 1.36806 -0.43499 -2.56078 -0.73273 1.18432 0.35353 2.26278 1.29419 -0.55899 -1.09479 0.67586 2.84099 0.63002 -0.92079 2.98036 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00010 0.00003 -0.00012 -0.00121 -0.00000 0.00027 -0.00030 -0.00086 0.00125 -0.00003 0.00065 -0.00000 -0.00003 -0.00004 -0.00011 -0.00007 -0.00002 0.00057 0.00062 -0.00002 0.00007 -0.00130 -0.00001 0.00000 0.00004 -0.00001 0.00228 0.00006 -0.00002 -0.00016 -0.00005 0.00011 0.00002 -0.00007 0.00014 -0.00093 0.00000 -0.00084 -0.00055 -0.00007 -0.00055 0.00087 -0.00007 0.00025 0.00101 -0.00013 0.00001 0.00086 -0.00029 0.00010 -0.00031 -0.00042 -0.00014 -0.00019 -0.00007 0.00100 -0.00044 -0.00006 -0.00101 0.00087 -0.00008 -0.00249 -0.00091 -0.00019 -0.00115 -0.00087 0.00278 -0.00013 0.00195 -0.00006 0.00001 -0.00004 -0.00004 0.00002 0.00033 -0.00009 0.00019 0.00026 0.00018 -0.00287 -0.00298 -0.00276 -0.00234 -0.00219 -0.00233 0.00158 -0.00077 0.00175 -0.00061 0.00168 -0.00067 0.01011 0.00176 0.00173 0.00128 0.00233 -0.00115 -0.00009 0.00011 -0.00021 0.00253 0.00221 0.00159 0.00200 -0.00367 -0.00343 -0.00047 -0.00012 -0.00108 -0.00072 -0.00146 -0.00157 -0.00130 -0.00141 -0.00122 -0.00231 0.00331 0.00438 0.00558 0.00094 0.00033 -0.00121 -0.00083 0.00171 0.00256 -0.00058 -0.00097 0.00015 -0.01011 -0.00893 -0.01169 0.00006 0.00010 0.00003 -0.00012 -0.00121 -0.00000 0.00027 -0.00030 -0.00086 0.00125 -0.00003 0.00065 -0.00000 -0.00003 -0.00004 -0.00011 -0.00007 -0.00002 0.00057 0.00062 -0.00002 0.00007 -0.00130 -0.00001 0.00000 0.00004 -0.00002 0.00228 0.00006 -0.00002 -0.00016 -0.00005 0.00011 0.00002 -0.00007 0.00014 -0.00094 0.00000 -0.00085 -0.00055 -0.00007 -0.00055 0.00087 -0.00007 0.00025 0.00101 -0.00013 0.00001 0.00086 -0.00029 0.00010 -0.00031 -0.00042 -0.00014 -0.00019 -0.00007 0.00100 -0.00044 -0.00006 -0.00101 0.00087 -0.00008 -0.00249 -0.00091 -0.00020 -0.00115 -0.00087 0.00278 -0.00013 0.00194 -0.00006 0.00001 -0.00004 -0.00004 0.00003 0.00033 -0.00009 0.00019 0.00026 0.00018 -0.00287 -0.00298 -0.00276 -0.00234 -0.00219 -0.00233 0.00158 -0.00077 0.00175 -0.00060 0.00168 -0.00067 0.01011 0.00176 0.00173 0.00128 0.00233 -0.00115 -0.00009 0.00010 -0.00021 0.00253 0.00221 0.00159 0.00200 -0.00367 -0.00343 -0.00047 -0.00012 -0.00108 -0.00072 -0.00146 -0.00157 -0.00130 -0.00141 -0.00122 -0.00231 0.00331 0.00438 0.00558 0.00094 0.00033 -0.00121 -0.00083 0.00170 0.00256 -0.00058 -0.00098 0.00015 -0.01012 -0.00893 -0.01170 2.64717 2.72858 2.61117 2.80890 3.50042 3.33073 2.01048 1.92017 2.65481 2.91057 1.85013 3.53305 1.82703 1.87220 1.81743 3.22156 1.87921 1.83945 3.21315 3.66325 1.83075 1.84187 3.64262 1.83995 1.81986 1.82733 1.83264 3.85411 1.84104 1.81848 1.86811 1.98719 1.89039 1.90418 1.90906 1.90368 2.09595 2.30288 2.05890 2.06566 1.97794 2.78482 1.80517 2.09291 1.88074 1.88670 1.85121 1.85879 2.65642 1.72358 1.83777 1.96767 1.80107 1.83842 1.88717 2.78651 1.59839 2.03160 1.86015 1.75599 1.90220 1.79409 2.58979 1.50097 1.78092 2.21087 1.81121 2.22391 1.86289 2.76491 3.13314 3.13830 2.82793 2.93770 3.13380 3.20566 3.24218 3.20922 3.20764 3.42604 1.04328 -3.13422 -1.01339 -2.97723 1.14826 -0.93280 1.18838 -2.60336 -0.84195 1.64949 -2.92333 -0.43188 -0.10083 -0.58970 -2.64601 -0.43939 1.65604 2.02972 -2.15804 1.20747 -0.76790 -1.31451 2.99331 0.44140 -1.59344 0.92741 -0.95093 0.72856 -1.16543 -1.44546 2.94374 -1.49871 0.39765 0.42406 2.32043 0.39183 -1.61518 1.37137 -0.43061 -2.55521 -0.73179 1.18465 0.35232 2.26195 1.29589 -0.55643 -1.09537 0.67488 2.84114 0.61990 -0.92972 2.96866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.005388 0.001267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.277456e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 960.4879586465 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) -0.0309753888 0.000000 1.400791 0.000000 1.443853 2.287484 0.000000 1.381756 2.331814 2.302091 0.000000 1.486473 2.340890 2.391455 2.336802 0.000000 2.196952 2.756923 2.667312 3.305185 1.063756 0.000000 2.163036 3.227217 2.973915 2.498868 1.016271 1.738017 0.000000 4.209164 4.661213 3.185685 5.343976 4.148248 3.483023 4.671497 0.000000 3.034737 4.338416 3.093501 2.225076 3.442590 4.249894 3.039834 5.565724 0.000000 3.497953 4.679068 4.121071 3.367882 2.553102 3.113937 1.539542 5.628859 2.966068 0.000000 3.498155 4.815302 3.902865 3.144519 2.923818 3.569275 2.014355 5.609999 2.143590 0.990743 0.000000 3.394000 3.670736 3.478447 4.627916 2.467867 1.405321 3.043737 2.936206 5.452643 4.211884 4.697050 0.000000 3.676458 4.130799 3.370917 4.885686 2.930460 1.956936 3.404408 2.087155 5.386902 4.418158 4.747567 0.994473 0.000000 4.079623 5.153996 4.889515 3.747482 3.169746 3.811118 2.184541 6.559124 3.438713 0.961761 1.577136 4.937355 5.252798 0.000000 3.492744 3.402585 3.565713 4.829391 2.873628 1.918322 3.654739 3.017557 5.943719 4.979279 5.434266 0.973404 1.576822 5.669673 0.000000 4.382057 5.013552 3.515267 5.457513 4.018340 3.291444 4.369937 0.979063 5.464037 5.144257 5.179698 2.680130 1.700025 6.080225 3.051562 0.000000 4.214645 5.075776 3.262222 5.101034 3.922688 3.405469 4.108874 1.548365 4.767163 4.688657 4.571840 3.163252 2.258943 5.647360 3.668546 0.968800 0.000000 3.620767 4.997094 3.566613 3.026070 3.700289 4.377985 3.117286 5.549669 0.966822 2.663429 1.704832 5.477350 5.321254 3.195580 6.095591 5.295825 4.516648 0.000000 3.637966 5.014219 3.220820 3.357426 3.739752 4.224857 3.301916 4.801637 1.543791 3.065481 2.211534 5.147710 4.829848 3.785273 5.762977 4.551212 3.708882 0.974640 0.000000 3.758572 4.927188 2.711296 4.098861 3.930760 3.988960 3.891489 3.157861 3.101906 4.184469 3.637856 4.460722 3.844620 5.088567 4.962630 3.022115 2.135468 2.862267 1.928282 0.000000 2.931440 4.021368 1.762545 3.387715 3.345698 3.464795 3.507574 2.889096 2.885955 4.121345 3.654315 4.042676 3.547099 5.009698 4.410127 2.977704 2.296675 2.944326 2.183150 0.973666 0.000000 4.464097 5.546603 3.263310 4.742128 4.813150 4.864451 4.822196 3.479538 3.652710 5.096227 4.476749 5.253843 4.567890 5.976821 5.674419 3.485482 2.628359 3.453864 2.509712 0.963027 1.552624 0.000000 3.907103 3.885531 2.863774 5.074519 4.386203 3.921861 5.168162 1.869264 5.824875 6.405319 6.351057 3.631227 3.194836 7.264234 3.249842 2.807699 3.201138 6.108008 5.476500 4.002997 3.343796 4.185242 0.000000 3.117920 3.193330 1.997718 4.193654 3.826751 3.580443 4.595153 2.257960 4.991090 5.833801 5.707451 3.651118 3.319815 6.664661 3.366058 3.070594 3.221840 5.363351 4.798889 3.525732 2.720520 3.754278 0.966962 0.000000 3.895592 3.588475 3.168308 5.171422 4.276888 3.730915 5.162035 2.368827 6.228514 6.520981 6.598896 3.322201 3.109195 7.325983 2.714248 3.195675 3.748544 6.557857 6.019913 4.707399 3.993905 5.011808 0.969802 1.513603 0.000000 3.565497 2.781600 3.640202 4.886037 3.671972 3.138116 4.663395 3.770866 6.462021 6.169755 6.499191 2.835554 3.258823 6.797675 1.938181 4.253312 4.831662 6.870074 6.581185 5.751876 4.966101 6.304745 2.909820 2.976706 2.038302 0.000000 2.828889 1.852984 3.137597 4.070323 3.160047 2.901251 4.175461 4.100773 5.823259 5.712613 6.000382 3.056507 3.553767 6.283767 2.343935 4.564632 4.974478 6.326080 6.139465 5.540965 4.682187 6.121617 3.162713 2.919571 2.460223 0.974206 0.000000 4.354710 3.376996 4.541071 5.615240 4.452025 3.940355 5.440062 4.622962 7.323607 6.953676 7.338604 3.574198 4.073593 7.518396 2.629434 5.112834 5.746949 7.765169 7.514413 6.712409 5.918274 7.251497 3.670541 3.811492 2.730543 0.962309 1.554114 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:-.3242,-1.234,-.5852;.7238,-2.1289,-.8367;.0493,.0309,-1.1729;-1.5388,-1.6345,-1.1082;-.4583,-1.0739,.8865;.3257,-.5798,1.4088;-1.38,-.883,1.2697;1.8754,2.2772,.1569;-3.0436,.0046,-1.1147;-2.761,-.4584,1.8013;-3.1758,-.004,1.0248;1.4125,.0615,2.0272;1.4031,1.0172,1.7524;-3.3795,-1.1244,2.116;2.2139,-.3303,1.6375;1.3499,2.5141,.9483;.4664,2.7285,.6135;-3.3964,.681,-.5207;-2.7908,1.4399,-.6054;-1.1433,2.4302,-.7577;-.6651,1.6383,-1.0616;-1.0939,3.0726,-1.4734;2.6512,1.2273,-1.181;1.8713,.7705,-1.5249;3.1546,.5098,-.7659;3.148,-1.2718,.2242;2.4264,-1.7708,-.1993;3.8838,-1.8832,.3284; 0.6859665 0.4693180 0.3967843 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= 1.87D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.508794744580 -936.508794745 1 9.336484758803e+02 -4.141397607855e+03 1.310783353973e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.68% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.05D+01 1.08D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.43D+00 1.98D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.61D-02 1.47D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.05D-04 9.27D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.90D-07 3.55D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.69D-10 1.04D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.26D-13 2.90D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.10D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.242 -1.072 82.991 -0.110 -1.806 77.182 103.859 -1.056 99.619 0.593 -1.125 93.590 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13996.100S Fri May 5 11:32:47 2023 -24.67408 -24.66558 -24.66137 -19.17361 -19.16942 -19.16498 -19.15288 -19.14508 -19.14345 -19.13303 -19.12715 -6.88735 -1.22473 -1.18114 -1.18071 -1.07681 -1.05849 -1.05589 -1.04562 -1.03446 -1.02757 -1.02496 -1.01106 -0.61630 -0.60374 -0.58463 -0.58416 -0.56744 -0.55762 -0.55711 -0.55051 -0.53873 -0.53671 -0.52600 -0.51670 -0.45814 -0.45243 -0.44900 -0.44111 -0.43503 -0.42744 -0.41901 -0.41592 -0.41390 -0.40816 -0.40047 -0.39415 -0.38808 -0.37644 -0.36239 -0.35670 -0.35537 -0.34590 -0.33746 -0.33101 -0.31871 -0.02482 -0.00753 0.00760 0.02986 0.04912 0.05201 0.05982 0.07685 0.08150 0.09250 0.09872 0.11082 0.11949 0.12427 0.12907 0.13322 0.14544 0.14834 0.14964 0.15127 0.15745 0.16528 0.17059 0.17482 0.18197 0.19508 0.19772 0.20030 0.20322 0.21016 0.21530 0.21764 0.22131 0.22177 0.22936 0.24281 0.24524 0.25170 0.25544 0.25853 0.26486 0.26834 0.27359 0.28085 0.28138 0.28666 0.29639 0.30347 0.30920 0.32308 0.32984 0.33706 0.34550 0.35537 0.36251 0.36958 0.38268 0.38812 0.39944 0.40065 0.42986 0.44770 0.45194 0.46853 0.47769 0.48142 0.49504 0.50019 0.50442 0.52167 0.52411 0.53149 0.53911 0.54207 0.55415 0.56524 0.57562 0.58479 0.58995 0.60530 0.61685 0.62986 0.64103 0.66300 0.67085 0.68185 0.69213 0.76282 0.91598 0.93507 0.94007 0.94231 0.94856 0.95985 0.96749 0.97257 0.98014 0.98447 1.00094 1.00155 1.01392 1.02010 1.02734 1.03186 1.04069 1.04435 1.05864 1.07024 1.07763 1.09166 1.11226 1.12338 1.13788 1.18919 1.21390 1.23510 1.24576 1.26152 1.26841 1.28228 1.29359 1.29697 1.30749 1.31321 1.32504 1.33694 1.33898 1.35099 1.36063 1.37087 1.37660 1.39272 1.39859 1.40128 1.40705 1.41407 1.43527 1.45614 1.46749 1.47293 1.48114 1.49261 1.50301 1.51823 1.53114 1.55107 1.55749 1.57669 1.58871 1.60399 1.62070 1.63081 1.63639 1.65514 1.67809 1.69970 1.72066 1.73010 1.74771 1.75725 1.77230 1.77352 1.80552 1.85826 1.90950 1.93858 1.98056 1.99624 2.00503 2.02912 2.04763 2.07474 2.09437 2.11313 2.11804 2.15890 2.21097 2.22447 2.24606 2.25605 2.28203 2.29309 2.29809 2.34936 2.37086 2.38389 2.41744 2.44088 2.47274 2.50316 2.53710 2.56949 2.61278 2.62763 2.64852 2.66291 2.67634 2.70175 2.72736 2.75041 2.79010 2.81774 2.85628 2.89834 3.04895 3.05422 3.08597 3.08794 3.10159 3.11155 3.11627 3.12033 3.12880 3.14388 3.15414 3.16544 3.18677 3.22612 3.23812 3.25159 3.28653 3.28999 3.29547 3.32039 3.32674 3.33786 3.35302 3.46995 3.61074 3.66071 3.67911 3.68940 3.69741 3.72591 3.74253 3.76468 3.78932 3.79379 3.80266 3.82065 3.82469 3.83574 3.85954 3.86772 3.87052 3.88207 3.88698 3.90241 3.90570 3.91210 3.93292 3.94052 3.97172 4.06700 4.22009 4.23913 4.37470 4.62966 4.65815 4.96056 4.97069 4.98704 4.99383 5.01367 5.03111 5.05766 5.07767 5.31856 5.34874 5.35911 5.37389 5.39802 5.41183 5.43850 5.57001 5.61144 5.62127 5.63345 5.64399 5.64706 5.66017 5.67839 5.85590 6.31675 6.32811 6.38690 6.39490 6.43535 6.45371 6.52751 6.64949 6.66878 14.53443 49.85341 49.85880 49.87130 49.88725 49.91149 49.91700 49.93438 49.96049 66.82290 66.82813 66.84730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.968342 -0.344348 -0.489029 -0.332782 -0.933968 0.567117 0.564652 0.337358 0.275055 -0.690656 0.398427 -0.693929 0.418436 0.289060 0.330405 -0.651624 0.332326 -0.609959 0.361069 -0.651334 0.297935 0.290526 -0.548225 0.257632 0.316133 -0.662613 0.286415 0.317582 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.968342 -0.344348 -0.489029 -0.332782 0.197801 -0.003169 0.054912 0.018059 0.026165 -0.062874 0.025539 -0.058616 -0.00000 1.49418600e-01 -4.79351851e-01 -2.19761556e-01 9.12420576e+01 -1.07222478e+00 8.29910506e+01 -1.10079404e-01 -1.80630780e+00 7.71818463e+01 -1.7008 -0.0007 0.0009 0.0011 1.4895 4.4247 37.4532 53.9480 58.4716 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 37.4512 53.9471 58.4641 61.2885 68.4319 82.5691 87.1752 91.4641 110.8870 125.6908 128.0407 160.7229 166.0623 184.8628 194.8730 203.4215 218.1438 247.2416 253.4205 267.1421 288.5288 307.1408 309.8283 312.9964 342.9419 353.9796 357.3172 388.0137 427.2718 428.1181 447.3187 456.5381 496.0164 514.8320 518.7289 541.3126 548.4922 589.1231 624.8610 650.8957 678.2831 724.5789 738.7801 753.6974 778.3068 804.3149 913.2816 923.6488 938.7223 1020.1076 1070.9332 1116.8628 1299.9826 1341.0446 1610.1045 1636.3958 1654.1951 1680.7776 1690.4530 1702.6456 1724.8459 1748.8831 2106.0350 2843.1793 3257.7024 3326.6398 3546.6016 3620.1435 3640.8915 3661.5813 3674.7165 3732.8083 3759.7089 3807.0131 3808.9221 3870.8093 3881.0878 3881.8067 5.8728 6.6536 7.5700 7.7523 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-.467,-1.2447,.0653;.4656,-2.2867,.1465;-.1094,-.4452,-1.0826;-1.7735,-1.6732,-.0714;-.353,-.4192,1.2963;.5354,.1487,1.4365;-1.1869,.045,1.6456;2.0505,1.8949,-1.1687;-3.148,-.0312,-.6757;-2.4339,.8435,2.067;-2.9366,.9475,1.2196;1.7472,.8499,1.5585;1.7573,1.5693,.872;-3.0367,.4809,2.7228;2.4482,.2216,1.3108;1.6753,2.5319,-.5268;.7657,2.6867,-.8225;-3.3557,.8809,-.4316;-2.7226,1.4313,-.9278;-1.0587,2.0165,-1.707;-.6888,1.1173,-1.6567;-1.0821,2.2523,-2.6404;2.531,.2603,-1.9378;1.6777,-.1945,-1.9394;3.0458,-.2511,-1.2944;3.0798,-1.3726,.4073;2.2683,-1.9085,.3492;3.7807,-1.9622,.7026; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF108 gas 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 56 960.4879586465 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) -0.0309753888 0.000000 1.400791 0.000000 1.443853 2.287484 0.000000 1.381756 2.331814 2.302091 0.000000 1.486473 2.340890 2.391455 2.336802 0.000000 2.196952 2.756923 2.667312 3.305185 1.063756 0.000000 2.163036 3.227217 2.973915 2.498868 1.016271 1.738017 0.000000 4.209164 4.661213 3.185685 5.343976 4.148248 3.483023 4.671497 0.000000 3.034737 4.338416 3.093501 2.225076 3.442590 4.249894 3.039834 5.565724 0.000000 3.497953 4.679068 4.121071 3.367882 2.553102 3.113937 1.539542 5.628859 2.966068 0.000000 3.498155 4.815302 3.902865 3.144519 2.923818 3.569275 2.014355 5.609999 2.143590 0.990743 0.000000 3.394000 3.670736 3.478447 4.627916 2.467867 1.405321 3.043737 2.936206 5.452643 4.211884 4.697050 0.000000 3.676458 4.130799 3.370917 4.885686 2.930460 1.956936 3.404408 2.087155 5.386902 4.418158 4.747567 0.994473 0.000000 4.079623 5.153996 4.889515 3.747482 3.169746 3.811118 2.184541 6.559124 3.438713 0.961761 1.577136 4.937355 5.252798 0.000000 3.492744 3.402585 3.565713 4.829391 2.873628 1.918322 3.654739 3.017557 5.943719 4.979279 5.434266 0.973404 1.576822 5.669673 0.000000 4.382057 5.013552 3.515267 5.457513 4.018340 3.291444 4.369937 0.979063 5.464037 5.144257 5.179698 2.680130 1.700025 6.080225 3.051562 0.000000 4.214645 5.075776 3.262222 5.101034 3.922688 3.405469 4.108874 1.548365 4.767163 4.688657 4.571840 3.163252 2.258943 5.647360 3.668546 0.968800 0.000000 3.620767 4.997094 3.566613 3.026070 3.700289 4.377985 3.117286 5.549669 0.966822 2.663429 1.704832 5.477350 5.321254 3.195580 6.095591 5.295825 4.516648 0.000000 3.637966 5.014219 3.220820 3.357426 3.739752 4.224857 3.301916 4.801637 1.543791 3.065481 2.211534 5.147710 4.829848 3.785273 5.762977 4.551212 3.708882 0.974640 0.000000 3.758572 4.927188 2.711296 4.098861 3.930760 3.988960 3.891489 3.157861 3.101906 4.184469 3.637856 4.460722 3.844620 5.088567 4.962630 3.022115 2.135468 2.862267 1.928282 0.000000 2.931440 4.021368 1.762545 3.387715 3.345698 3.464795 3.507574 2.889096 2.885955 4.121345 3.654315 4.042676 3.547099 5.009698 4.410127 2.977704 2.296675 2.944326 2.183150 0.973666 0.000000 4.464097 5.546603 3.263310 4.742128 4.813150 4.864451 4.822196 3.479538 3.652710 5.096227 4.476749 5.253843 4.567890 5.976821 5.674419 3.485482 2.628359 3.453864 2.509712 0.963027 1.552624 0.000000 3.907103 3.885531 2.863774 5.074519 4.386203 3.921861 5.168162 1.869264 5.824875 6.405319 6.351057 3.631227 3.194836 7.264234 3.249842 2.807699 3.201138 6.108008 5.476500 4.002997 3.343796 4.185242 0.000000 3.117920 3.193330 1.997718 4.193654 3.826751 3.580443 4.595153 2.257960 4.991090 5.833801 5.707451 3.651118 3.319815 6.664661 3.366058 3.070594 3.221840 5.363351 4.798889 3.525732 2.720520 3.754278 0.966962 0.000000 3.895592 3.588475 3.168308 5.171422 4.276888 3.730915 5.162035 2.368827 6.228514 6.520981 6.598896 3.322201 3.109195 7.325983 2.714248 3.195675 3.748544 6.557857 6.019913 4.707399 3.993905 5.011808 0.969802 1.513603 0.000000 3.565497 2.781600 3.640202 4.886037 3.671972 3.138116 4.663395 3.770866 6.462021 6.169755 6.499191 2.835554 3.258823 6.797675 1.938181 4.253312 4.831662 6.870074 6.581185 5.751876 4.966101 6.304745 2.909820 2.976706 2.038302 0.000000 2.828889 1.852984 3.137597 4.070323 3.160047 2.901251 4.175461 4.100773 5.823259 5.712613 6.000382 3.056507 3.553767 6.283767 2.343935 4.564632 4.974478 6.326080 6.139465 5.540965 4.682187 6.121617 3.162713 2.919571 2.460223 0.974206 0.000000 4.354710 3.376996 4.541071 5.615240 4.452025 3.940355 5.440062 4.622962 7.323607 6.953676 7.338604 3.574198 4.073593 7.518396 2.629434 5.112834 5.746949 7.765169 7.514413 6.712409 5.918274 7.251497 3.670541 3.811492 2.730543 0.962309 1.554114 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:-.3242,-1.234,-.5852;.7238,-2.1289,-.8367;.0493,.0309,-1.1729;-1.5388,-1.6345,-1.1082;-.4583,-1.0739,.8865;.3257,-.5798,1.4088;-1.38,-.883,1.2697;1.8754,2.2772,.1569;-3.0436,.0046,-1.1147;-2.761,-.4584,1.8013;-3.1758,-.004,1.0248;1.4125,.0615,2.0272;1.4031,1.0172,1.7524;-3.3795,-1.1244,2.116;2.2139,-.3303,1.6375;1.3499,2.5141,.9483;.4664,2.7285,.6135;-3.3964,.681,-.5207;-2.7908,1.4399,-.6054;-1.1433,2.4302,-.7577;-.6651,1.6383,-1.0616;-1.0939,3.0726,-1.4734;2.6512,1.2273,-1.181;1.8713,.7705,-1.5249;3.1546,.5098,-.7659;3.148,-1.2718,.2242;2.4264,-1.7708,-.1993;3.8838,-1.8832,.3284; 0.6859665 0.4693180 0.3967843 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= 1.87D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.508794744557 -936.508794745 1 9.336484851635e+02 -4.141397610806e+03 1.310783347640e+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. PT134.100S Fri May 5 11:33:04 2023 -24.67409 -24.66558 -24.66137 -19.17361 -19.16942 -19.16498 -19.15288 -19.14508 -19.14345 -19.13303 -19.12715 -6.88735 -1.22473 -1.18114 -1.18071 -1.07681 -1.05849 -1.05589 -1.04562 -1.03446 -1.02757 -1.02496 -1.01106 -0.61630 -0.60374 -0.58463 -0.58416 -0.56744 -0.55762 -0.55711 -0.55051 -0.53873 -0.53671 -0.52600 -0.51670 -0.45814 -0.45243 -0.44900 -0.44111 -0.43503 -0.42744 -0.41901 -0.41592 -0.41390 -0.40816 -0.40047 -0.39415 -0.38808 -0.37644 -0.36239 -0.35670 -0.35537 -0.34590 -0.33746 -0.33101 -0.31871 -0.02482 -0.00753 0.00760 0.02986 0.04912 0.05201 0.05982 0.07685 0.08150 0.09250 0.09872 0.11082 0.11949 0.12427 0.12907 0.13322 0.14544 0.14834 0.14964 0.15127 0.15745 0.16528 0.17059 0.17482 0.18197 0.19508 0.19772 0.20030 0.20322 0.21016 0.21530 0.21764 0.22131 0.22177 0.22936 0.24281 0.24524 0.25170 0.25544 0.25853 0.26486 0.26834 0.27359 0.28085 0.28138 0.28666 0.29639 0.30347 0.30920 0.32308 0.32984 0.33706 0.34550 0.35537 0.36251 0.36958 0.38268 0.38812 0.39944 0.40065 0.42986 0.44770 0.45194 0.46853 0.47769 0.48142 0.49504 0.50019 0.50442 0.52167 0.52411 0.53149 0.53911 0.54207 0.55415 0.56524 0.57562 0.58479 0.58995 0.60530 0.61685 0.62986 0.64103 0.66300 0.67085 0.68185 0.69213 0.76282 0.91598 0.93507 0.94007 0.94231 0.94856 0.95985 0.96749 0.97257 0.98014 0.98447 1.00094 1.00155 1.01392 1.02010 1.02734 1.03186 1.04069 1.04435 1.05864 1.07024 1.07763 1.09166 1.11226 1.12338 1.13788 1.18919 1.21390 1.23510 1.24576 1.26152 1.26841 1.28228 1.29359 1.29697 1.30749 1.31321 1.32504 1.33694 1.33898 1.35099 1.36063 1.37087 1.37660 1.39272 1.39859 1.40128 1.40705 1.41407 1.43527 1.45614 1.46749 1.47293 1.48114 1.49261 1.50301 1.51823 1.53114 1.55107 1.55749 1.57669 1.58871 1.60399 1.62070 1.63081 1.63639 1.65514 1.67809 1.69970 1.72066 1.73010 1.74771 1.75725 1.77230 1.77352 1.80552 1.85826 1.90950 1.93858 1.98056 1.99624 2.00503 2.02912 2.04763 2.07474 2.09437 2.11313 2.11804 2.15890 2.21097 2.22447 2.24606 2.25605 2.28203 2.29309 2.29809 2.34936 2.37086 2.38389 2.41744 2.44088 2.47274 2.50316 2.53710 2.56949 2.61278 2.62763 2.64852 2.66291 2.67634 2.70175 2.72736 2.75041 2.79010 2.81774 2.85628 2.89834 3.04895 3.05422 3.08597 3.08794 3.10159 3.11155 3.11627 3.12033 3.12880 3.14388 3.15414 3.16544 3.18677 3.22612 3.23812 3.25159 3.28653 3.28999 3.29547 3.32039 3.32674 3.33786 3.35302 3.46995 3.61074 3.66071 3.67911 3.68940 3.69741 3.72591 3.74253 3.76468 3.78932 3.79379 3.80266 3.82065 3.82469 3.83574 3.85954 3.86772 3.87052 3.88207 3.88698 3.90240 3.90570 3.91210 3.93292 3.94052 3.97172 4.06700 4.22009 4.23913 4.37470 4.62966 4.65815 4.96056 4.97069 4.98704 4.99383 5.01367 5.03111 5.05766 5.07767 5.31856 5.34874 5.35911 5.37389 5.39802 5.41183 5.43850 5.57001 5.61144 5.62127 5.63345 5.64399 5.64706 5.66017 5.67839 5.85590 6.31675 6.32811 6.38690 6.39490 6.43535 6.45371 6.52751 6.64949 6.66878 14.53443 49.85341 49.85880 49.87129 49.88725 49.91149 49.91700 49.93438 49.96049 66.82290 66.82813 66.84730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.968342 -0.344348 -0.489029 -0.332782 -0.933968 0.567117 0.564652 0.337358 0.275055 -0.690656 0.398427 -0.693929 0.418436 0.289060 0.330405 -0.651625 0.332326 -0.609959 0.361069 -0.651334 0.297934 0.290526 -0.548225 0.257632 0.316133 -0.662613 0.286415 0.317582 -0.00000 0.3798 -1.2184 -0.5586 1.3931 -66.8433 -74.3323 -78.8111 -9.6222 -1.4130 -11.6495 6.4856 -1.0034 -5.4822 -9.6222 -1.4130 -11.6495 47.0320 0.7255 -23.3042 -8.3253 -70.8319 29.8159 -22.9111 -2.5117 -13.1296 14.9710 -1687.4692 -1018.0708 -681.9183 -64.2954 -33.7922 -110.9976 -96.3952 -11.0853 -32.5690 -432.1856 -408.3142 -266.4419 -33.6092 -3.0625 -6.7642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF108 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5087947 RMSD=2.534e-09 Dipole=0.0802707,-0.5419798,0.0146193 Quadrupole=3.1223999,-6.4445649,3.322165,-9.04618,1.5240248,-5.6737583 PG=C01 [X(B1F3H16O8)] 0 -0.4669712728 -1.2446746171 0.0653251899 0 0.465647058 -2.2867180036 0.1464740414 0 -0.1094483065 -0.4451806574 -1.0825852275 0 -1.7734509517 -1.6732491894 -0.0713645346 0 -0.3530203398 -0.4192415457 1.2962915331 0 0.5354027171 0.1487494516 1.4365347872 0 -1.1868663038 0.0449528877 1.6456212353 0 2.0505077628 1.8948557244 -1.168655591 0 -3.1480091026 -0.0312112972 -0.675737558 0 -2.4338525362 0.8435055108 2.0669634135 0 -2.9365686484 0.9475457107 1.2196001685 0 1.7472213039 0.8498561637 1.5584851652 0 1.7572549623 1.5693006759 0.8719894262 0 -3.0366831075 0.4809350261 2.7228002504 0 2.4482128992 0.2215551891 1.3107686682 0 1.6752613786 2.5319098056 -0.5268481395 0 0.7657407575 2.6866690744 -0.8224759203 0 -3.3557322208 0.8809135018 -0.4315550713 0 -2.7226220524 1.4312604181 -0.9277534727 0 -1.0587452252 2.0165377148 -1.7070078718 0 -0.6888497852 1.1172775204 -1.6566774022 0 -1.0821063715 2.252261442 -2.6404474512 0 2.5310235999 0.2603249764 -1.9377865394 0 1.6777023276 -0.1944885367 -1.9393960775 0 3.045808271 -0.2510517417 -1.2943538201 0 3.0797814686 -1.3726214584 0.407293673 0 2.2682527485 -1.9084554854 0.3491543836 0 3.7806820289 -1.9621602481 0.7026270663 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 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:-.467,-1.2447,.0653;.4656,-2.2867,.1465;-.1094,-.4452,-1.0826;-1.7735,-1.6732,-.0714;-.353,-.4192,1.2963;.5354,.1487,1.4365;-1.1869,.045,1.6456;2.0505,1.8949,-1.1687;-3.148,-.0312,-.6757;-2.4339,.8435,2.067;-2.9366,.9475,1.2196;1.7472,.8499,1.5585;1.7573,1.5693,.872;-3.0367,.4809,2.7228;2.4482,.2216,1.3108;1.6753,2.5319,-.5268;.7657,2.6867,-.8225;-3.3557,.8809,-.4316;-2.7226,1.4313,-.9278;-1.0587,2.0165,-1.707;-.6888,1.1173,-1.6567;-1.0821,2.2523,-2.6404;2.531,.2603,-1.9378;1.6777,-.1945,-1.9394;3.0458,-.2511,-1.2944;3.0798,-1.3726,.4073;2.2683,-1.9085,.3492;3.7807,-1.9622,.7026; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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/ CONF108 gas 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 56 960.4879586465 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) -0.0309753888 0.000000 1.400791 0.000000 1.443853 2.287484 0.000000 1.381756 2.331814 2.302091 0.000000 1.486473 2.340890 2.391455 2.336802 0.000000 2.196952 2.756923 2.667312 3.305185 1.063756 0.000000 2.163036 3.227217 2.973915 2.498868 1.016271 1.738017 0.000000 4.209164 4.661213 3.185685 5.343976 4.148248 3.483023 4.671497 0.000000 3.034737 4.338416 3.093501 2.225076 3.442590 4.249894 3.039834 5.565724 0.000000 3.497953 4.679068 4.121071 3.367882 2.553102 3.113937 1.539542 5.628859 2.966068 0.000000 3.498155 4.815302 3.902865 3.144519 2.923818 3.569275 2.014355 5.609999 2.143590 0.990743 0.000000 3.394000 3.670736 3.478447 4.627916 2.467867 1.405321 3.043737 2.936206 5.452643 4.211884 4.697050 0.000000 3.676458 4.130799 3.370917 4.885686 2.930460 1.956936 3.404408 2.087155 5.386902 4.418158 4.747567 0.994473 0.000000 4.079623 5.153996 4.889515 3.747482 3.169746 3.811118 2.184541 6.559124 3.438713 0.961761 1.577136 4.937355 5.252798 0.000000 3.492744 3.402585 3.565713 4.829391 2.873628 1.918322 3.654739 3.017557 5.943719 4.979279 5.434266 0.973404 1.576822 5.669673 0.000000 4.382057 5.013552 3.515267 5.457513 4.018340 3.291444 4.369937 0.979063 5.464037 5.144257 5.179698 2.680130 1.700025 6.080225 3.051562 0.000000 4.214645 5.075776 3.262222 5.101034 3.922688 3.405469 4.108874 1.548365 4.767163 4.688657 4.571840 3.163252 2.258943 5.647360 3.668546 0.968800 0.000000 3.620767 4.997094 3.566613 3.026070 3.700289 4.377985 3.117286 5.549669 0.966822 2.663429 1.704832 5.477350 5.321254 3.195580 6.095591 5.295825 4.516648 0.000000 3.637966 5.014219 3.220820 3.357426 3.739752 4.224857 3.301916 4.801637 1.543791 3.065481 2.211534 5.147710 4.829848 3.785273 5.762977 4.551212 3.708882 0.974640 0.000000 3.758572 4.927188 2.711296 4.098861 3.930760 3.988960 3.891489 3.157861 3.101906 4.184469 3.637856 4.460722 3.844620 5.088567 4.962630 3.022115 2.135468 2.862267 1.928282 0.000000 2.931440 4.021368 1.762545 3.387715 3.345698 3.464795 3.507574 2.889096 2.885955 4.121345 3.654315 4.042676 3.547099 5.009698 4.410127 2.977704 2.296675 2.944326 2.183150 0.973666 0.000000 4.464097 5.546603 3.263310 4.742128 4.813150 4.864451 4.822196 3.479538 3.652710 5.096227 4.476749 5.253843 4.567890 5.976821 5.674419 3.485482 2.628359 3.453864 2.509712 0.963027 1.552624 0.000000 3.907103 3.885531 2.863774 5.074519 4.386203 3.921861 5.168162 1.869264 5.824875 6.405319 6.351057 3.631227 3.194836 7.264234 3.249842 2.807699 3.201138 6.108008 5.476500 4.002997 3.343796 4.185242 0.000000 3.117920 3.193330 1.997718 4.193654 3.826751 3.580443 4.595153 2.257960 4.991090 5.833801 5.707451 3.651118 3.319815 6.664661 3.366058 3.070594 3.221840 5.363351 4.798889 3.525732 2.720520 3.754278 0.966962 0.000000 3.895592 3.588475 3.168308 5.171422 4.276888 3.730915 5.162035 2.368827 6.228514 6.520981 6.598896 3.322201 3.109195 7.325983 2.714248 3.195675 3.748544 6.557857 6.019913 4.707399 3.993905 5.011808 0.969802 1.513603 0.000000 3.565497 2.781600 3.640202 4.886037 3.671972 3.138116 4.663395 3.770866 6.462021 6.169755 6.499191 2.835554 3.258823 6.797675 1.938181 4.253312 4.831662 6.870074 6.581185 5.751876 4.966101 6.304745 2.909820 2.976706 2.038302 0.000000 2.828889 1.852984 3.137597 4.070323 3.160047 2.901251 4.175461 4.100773 5.823259 5.712613 6.000382 3.056507 3.553767 6.283767 2.343935 4.564632 4.974478 6.326080 6.139465 5.540965 4.682187 6.121617 3.162713 2.919571 2.460223 0.974206 0.000000 4.354710 3.376996 4.541071 5.615240 4.452025 3.940355 5.440062 4.622962 7.323607 6.953676 7.338604 3.574198 4.073593 7.518396 2.629434 5.112834 5.746949 7.765169 7.514413 6.712409 5.918274 7.251497 3.670541 3.811492 2.730543 0.962309 1.554114 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:-.3242,-1.234,-.5852;.7238,-2.1289,-.8367;.0493,.0309,-1.1729;-1.5388,-1.6345,-1.1082;-.4583,-1.0739,.8865;.3257,-.5798,1.4088;-1.38,-.883,1.2697;1.8754,2.2772,.1569;-3.0436,.0046,-1.1147;-2.761,-.4584,1.8013;-3.1758,-.004,1.0248;1.4125,.0615,2.0272;1.4031,1.0172,1.7524;-3.3795,-1.1244,2.116;2.2139,-.3303,1.6375;1.3499,2.5141,.9483;.4664,2.7285,.6135;-3.3964,.681,-.5207;-2.7908,1.4399,-.6054;-1.1433,2.4302,-.7577;-.6651,1.6383,-1.0616;-1.0939,3.0726,-1.4734;2.6512,1.2273,-1.181;1.8713,.7705,-1.5249;3.1546,.5098,-.7659;3.148,-1.2718,.2242;2.4264,-1.7708,-.1993;3.8838,-1.8832,.3284; 0.6859665 0.4693180 0.3967843 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= 1.87D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.508794744557 -936.508794745 1 9.336484851635e+02 -4.141397610806e+03 1.310783347640e+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 7.2186 171.76 0.0218 0.000 56 57 0.69048 -936.243517041 2 Singlet-A 7.5203 164.87 0.0324 0.000 55 57 0.67112 56 58 0.13701 3 Singlet-A 7.6996 161.03 0.0371 0.000 54 57 0.64782 54 58 -0.24928 4 Singlet-A 7.8113 158.72 0.0070 0.000 53 57 0.11622 55 57 -0.14872 56 58 0.66287 56 59 0.10334 5 Singlet-A 7.9595 155.77 0.0146 0.000 51 58 -0.10726 52 57 0.12516 53 57 0.64094 56 58 -0.10201 6 Singlet-A 8.0126 154.74 0.0815 0.000 51 57 0.30572 52 57 0.53723 52 58 -0.20278 52 59 -0.11471 53 57 -0.10709 7 Singlet-A 8.1176 152.74 0.0114 0.000 51 57 0.14019 52 57 -0.13166 53 57 0.10113 55 58 0.63994 8 Singlet-A 8.1489 152.15 0.0568 0.000 50 57 0.40570 50 58 0.30292 51 57 0.30452 52 57 -0.18005 53 58 -0.19662 55 58 -0.18415 9 Singlet-A 8.2454 150.37 0.0385 0.000 50 57 -0.38219 50 58 -0.20243 51 57 0.38727 51 58 -0.12084 51 59 0.11557 52 57 -0.17106 53 57 -0.10453 53 58 -0.10938 54 59 0.13614 55 58 -0.12920 10 Singlet-A 8.3052 149.28 0.0037 0.000 56 57 0.10166 56 59 0.68025 11 Singlet-A 8.4027 147.55 0.0113 0.000 51 57 0.11460 54 57 0.25870 54 58 0.60120 54 59 -0.17653 12 Singlet-A 8.5536 144.95 0.0018 0.000 51 57 0.15587 52 57 -0.10518 53 58 0.62973 54 59 0.12333 13 Singlet-A 8.5888 144.36 0.0104 0.000 49 57 -0.12269 51 57 -0.15999 52 57 0.13850 53 57 -0.10882 54 58 0.22149 54 59 0.54341 55 59 -0.21141 14 Singlet-A 8.6502 143.33 0.0018 0.000 53 58 -0.10546 54 59 0.20474 55 59 0.63252 15 Singlet-A 8.7294 142.03 0.0021 0.000 49 57 0.43559 50 57 -0.18052 50 58 0.12063 51 58 0.25688 51 59 -0.10768 52 58 -0.12830 52 59 0.11468 53 59 -0.24377 54 59 0.23220 16 Singlet-A 8.8127 140.69 0.0175 0.000 49 57 0.36758 50 57 -0.10889 50 58 0.21440 51 57 -0.14311 51 58 -0.14365 51 59 0.21340 52 57 0.14215 52 58 0.18026 52 59 -0.10447 53 59 0.30152 56 60 0.16782 17 Singlet-A 8.8413 140.23 0.0098 0.000 49 57 -0.16176 51 57 0.11919 51 58 0.19605 52 58 0.18957 52 59 0.10469 56 60 0.55795 56 63 -0.12034 18 Singlet-A 8.8543 140.03 0.0117 0.000 51 57 0.13159 51 58 0.21394 52 57 0.18891 52 58 0.49697 52 59 0.11702 56 60 -0.31411 19 Singlet-A 8.8821 139.59 0.0143 0.000 48 57 0.13024 49 57 -0.32733 50 57 -0.31993 50 58 0.47006 20 Singlet-A 8.9555 138.44 0.0047 0.000 50 58 -0.14665 51 58 0.44773 52 58 -0.21915 53 59 0.44228 PT9083.700S Fri May 5 11:52:01 2023 -24.67409 -24.66558 -24.66137 -19.17361 -19.16942 -19.16498 -19.15288 -19.14508 -19.14345 -19.13303 -19.12715 -6.88735 -1.22473 -1.18114 -1.18071 -1.07681 -1.05849 -1.05589 -1.04562 -1.03446 -1.02757 -1.02496 -1.01106 -0.61630 -0.60374 -0.58463 -0.58416 -0.56744 -0.55762 -0.55711 -0.55051 -0.53873 -0.53671 -0.52600 -0.51670 -0.45814 -0.45243 -0.44900 -0.44111 -0.43503 -0.42744 -0.41901 -0.41592 -0.41390 -0.40816 -0.40047 -0.39415 -0.38808 -0.37644 -0.36239 -0.35670 -0.35537 -0.34590 -0.33746 -0.33101 -0.31871 -0.02482 -0.00753 0.00760 0.02986 0.04912 0.05201 0.05982 0.07685 0.08150 0.09250 0.09872 0.11082 0.11949 0.12427 0.12907 0.13322 0.14544 0.14834 0.14964 0.15127 0.15745 0.16528 0.17059 0.17482 0.18197 0.19508 0.19772 0.20030 0.20322 0.21016 0.21530 0.21764 0.22131 0.22177 0.22936 0.24281 0.24524 0.25170 0.25544 0.25853 0.26486 0.26834 0.27359 0.28085 0.28138 0.28666 0.29639 0.30347 0.30920 0.32308 0.32984 0.33706 0.34550 0.35537 0.36251 0.36958 0.38268 0.38812 0.39944 0.40065 0.42986 0.44770 0.45194 0.46853 0.47769 0.48142 0.49504 0.50019 0.50442 0.52167 0.52411 0.53149 0.53911 0.54207 0.55415 0.56524 0.57562 0.58479 0.58995 0.60530 0.61685 0.62986 0.64103 0.66300 0.67085 0.68185 0.69213 0.76282 0.91598 0.93507 0.94007 0.94231 0.94856 0.95985 0.96749 0.97257 0.98014 0.98447 1.00094 1.00155 1.01392 1.02010 1.02734 1.03186 1.04069 1.04435 1.05864 1.07024 1.07763 1.09166 1.11226 1.12338 1.13788 1.18919 1.21390 1.23510 1.24576 1.26152 1.26841 1.28228 1.29359 1.29697 1.30749 1.31321 1.32504 1.33694 1.33898 1.35099 1.36063 1.37087 1.37660 1.39272 1.39859 1.40128 1.40705 1.41407 1.43527 1.45614 1.46749 1.47293 1.48114 1.49261 1.50301 1.51823 1.53114 1.55107 1.55749 1.57669 1.58871 1.60399 1.62070 1.63081 1.63639 1.65514 1.67809 1.69970 1.72066 1.73010 1.74771 1.75725 1.77230 1.77352 1.80552 1.85826 1.90950 1.93858 1.98056 1.99624 2.00503 2.02912 2.04763 2.07474 2.09437 2.11313 2.11804 2.15890 2.21097 2.22447 2.24606 2.25605 2.28203 2.29309 2.29809 2.34936 2.37086 2.38389 2.41744 2.44088 2.47274 2.50316 2.53710 2.56949 2.61278 2.62763 2.64852 2.66291 2.67634 2.70175 2.72736 2.75041 2.79010 2.81774 2.85628 2.89834 3.04895 3.05422 3.08597 3.08794 3.10159 3.11155 3.11627 3.12033 3.12880 3.14388 3.15414 3.16544 3.18677 3.22612 3.23812 3.25159 3.28653 3.28999 3.29547 3.32039 3.32674 3.33786 3.35302 3.46995 3.61074 3.66071 3.67911 3.68940 3.69741 3.72591 3.74253 3.76468 3.78932 3.79379 3.80266 3.82065 3.82469 3.83574 3.85954 3.86772 3.87052 3.88207 3.88698 3.90240 3.90570 3.91210 3.93292 3.94052 3.97172 4.06700 4.22009 4.23913 4.37470 4.62966 4.65815 4.96056 4.97069 4.98704 4.99383 5.01367 5.03111 5.05766 5.07767 5.31856 5.34874 5.35911 5.37389 5.39802 5.41183 5.43850 5.57001 5.61144 5.62127 5.63345 5.64399 5.64706 5.66017 5.67839 5.85590 6.31675 6.32811 6.38690 6.39490 6.43535 6.45371 6.52751 6.64949 6.66878 14.53443 49.85341 49.85880 49.87129 49.88725 49.91149 49.91700 49.93438 49.96049 66.82290 66.82813 66.84730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.968342 -0.344348 -0.489029 -0.332782 -0.933968 0.567117 0.564652 0.337358 0.275055 -0.690656 0.398427 -0.693929 0.418436 0.289060 0.330405 -0.651625 0.332326 -0.609959 0.361069 -0.651334 0.297934 0.290526 -0.548225 0.257632 0.316133 -0.662613 0.286415 0.317582 -0.00000 0.3798 -1.2184 -0.5586 1.3931 -66.8433 -74.3323 -78.8111 -9.6222 -1.4130 -11.6495 6.4856 -1.0034 -5.4822 -9.6222 -1.4130 -11.6495 47.0320 0.7255 -23.3042 -8.3253 -70.8319 29.8159 -22.9111 -2.5117 -13.1296 14.9710 -1687.4692 -1018.0708 -681.9183 -64.2954 -33.7922 -110.9976 -96.3952 -11.0853 -32.5690 -432.1856 -408.3142 -266.4419 -33.6092 -3.0625 -6.7642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF108 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5087947 RMSD=2.534e-09 PG=C01 [X(B1F3H16O8)] 0 -0.4669712728 -1.2446746171 0.0653251899 0 0.465647058 -2.2867180036 0.1464740414 0 -0.1094483065 -0.4451806574 -1.0825852275 0 -1.7734509517 -1.6732491894 -0.0713645346 0 -0.3530203398 -0.4192415457 1.2962915331 0 0.5354027171 0.1487494516 1.4365347872 0 -1.1868663038 0.0449528877 1.6456212353 0 2.0505077628 1.8948557244 -1.168655591 0 -3.1480091026 -0.0312112972 -0.675737558 0 -2.4338525362 0.8435055108 2.0669634135 0 -2.9365686484 0.9475457107 1.2196001685 0 1.7472213039 0.8498561637 1.5584851652 0 1.7572549623 1.5693006759 0.8719894262 0 -3.0366831075 0.4809350261 2.7228002504 0 2.4482128992 0.2215551891 1.3107686682 0 1.6752613786 2.5319098056 -0.5268481395 0 0.7657407575 2.6866690744 -0.8224759203 0 -3.3557322208 0.8809135018 -0.4315550713 0 -2.7226220524 1.4312604181 -0.9277534727 0 -1.0587452252 2.0165377148 -1.7070078718 0 -0.6888497852 1.1172775204 -1.6566774022 0 -1.0821063715 2.252261442 -2.6404474512 0 2.5310235999 0.2603249764 -1.9377865394 0 1.6777023276 -0.1944885367 -1.9393960775 0 3.045808271 -0.2510517417 -1.2943538201 0 3.0797814686 -1.3726214584 0.407293673 0 2.2682527485 -1.9084554854 0.3491543836 0 3.7806820289 -1.9621602481 0.7026270663 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 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:-.467,-1.2447,.0653;.4656,-2.2867,.1465;-.1094,-.4452,-1.0826;-1.7735,-1.6732,-.0714;-.353,-.4192,1.2963;.5354,.1487,1.4365;-1.1869,.045,1.6456;2.0505,1.8949,-1.1687;-3.148,-.0312,-.6757;-2.4339,.8435,2.067;-2.9366,.9475,1.2196;1.7472,.8499,1.5585;1.7573,1.5693,.872;-3.0367,.4809,2.7228;2.4482,.2216,1.3108;1.6753,2.5319,-.5268;.7657,2.6867,-.8225;-3.3557,.8809,-.4316;-2.7226,1.4313,-.9278;-1.0587,2.0165,-1.707;-.6888,1.1173,-1.6567;-1.0821,2.2523,-2.6404;2.531,.2603,-1.9378;1.6777,-.1945,-1.9394;3.0458,-.2511,-1.2944;3.0798,-1.3726,.4073;2.2683,-1.9085,.3492;3.7807,-1.9622,.7026; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF108 gas 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 56 960.4879586465 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) -0.0309753888 0.000000 1.400791 0.000000 1.443853 2.287484 0.000000 1.381756 2.331814 2.302091 0.000000 1.486473 2.340890 2.391455 2.336802 0.000000 2.196952 2.756923 2.667312 3.305185 1.063756 0.000000 2.163036 3.227217 2.973915 2.498868 1.016271 1.738017 0.000000 4.209164 4.661213 3.185685 5.343976 4.148248 3.483023 4.671497 0.000000 3.034737 4.338416 3.093501 2.225076 3.442590 4.249894 3.039834 5.565724 0.000000 3.497953 4.679068 4.121071 3.367882 2.553102 3.113937 1.539542 5.628859 2.966068 0.000000 3.498155 4.815302 3.902865 3.144519 2.923818 3.569275 2.014355 5.609999 2.143590 0.990743 0.000000 3.394000 3.670736 3.478447 4.627916 2.467867 1.405321 3.043737 2.936206 5.452643 4.211884 4.697050 0.000000 3.676458 4.130799 3.370917 4.885686 2.930460 1.956936 3.404408 2.087155 5.386902 4.418158 4.747567 0.994473 0.000000 4.079623 5.153996 4.889515 3.747482 3.169746 3.811118 2.184541 6.559124 3.438713 0.961761 1.577136 4.937355 5.252798 0.000000 3.492744 3.402585 3.565713 4.829391 2.873628 1.918322 3.654739 3.017557 5.943719 4.979279 5.434266 0.973404 1.576822 5.669673 0.000000 4.382057 5.013552 3.515267 5.457513 4.018340 3.291444 4.369937 0.979063 5.464037 5.144257 5.179698 2.680130 1.700025 6.080225 3.051562 0.000000 4.214645 5.075776 3.262222 5.101034 3.922688 3.405469 4.108874 1.548365 4.767163 4.688657 4.571840 3.163252 2.258943 5.647360 3.668546 0.968800 0.000000 3.620767 4.997094 3.566613 3.026070 3.700289 4.377985 3.117286 5.549669 0.966822 2.663429 1.704832 5.477350 5.321254 3.195580 6.095591 5.295825 4.516648 0.000000 3.637966 5.014219 3.220820 3.357426 3.739752 4.224857 3.301916 4.801637 1.543791 3.065481 2.211534 5.147710 4.829848 3.785273 5.762977 4.551212 3.708882 0.974640 0.000000 3.758572 4.927188 2.711296 4.098861 3.930760 3.988960 3.891489 3.157861 3.101906 4.184469 3.637856 4.460722 3.844620 5.088567 4.962630 3.022115 2.135468 2.862267 1.928282 0.000000 2.931440 4.021368 1.762545 3.387715 3.345698 3.464795 3.507574 2.889096 2.885955 4.121345 3.654315 4.042676 3.547099 5.009698 4.410127 2.977704 2.296675 2.944326 2.183150 0.973666 0.000000 4.464097 5.546603 3.263310 4.742128 4.813150 4.864451 4.822196 3.479538 3.652710 5.096227 4.476749 5.253843 4.567890 5.976821 5.674419 3.485482 2.628359 3.453864 2.509712 0.963027 1.552624 0.000000 3.907103 3.885531 2.863774 5.074519 4.386203 3.921861 5.168162 1.869264 5.824875 6.405319 6.351057 3.631227 3.194836 7.264234 3.249842 2.807699 3.201138 6.108008 5.476500 4.002997 3.343796 4.185242 0.000000 3.117920 3.193330 1.997718 4.193654 3.826751 3.580443 4.595153 2.257960 4.991090 5.833801 5.707451 3.651118 3.319815 6.664661 3.366058 3.070594 3.221840 5.363351 4.798889 3.525732 2.720520 3.754278 0.966962 0.000000 3.895592 3.588475 3.168308 5.171422 4.276888 3.730915 5.162035 2.368827 6.228514 6.520981 6.598896 3.322201 3.109195 7.325983 2.714248 3.195675 3.748544 6.557857 6.019913 4.707399 3.993905 5.011808 0.969802 1.513603 0.000000 3.565497 2.781600 3.640202 4.886037 3.671972 3.138116 4.663395 3.770866 6.462021 6.169755 6.499191 2.835554 3.258823 6.797675 1.938181 4.253312 4.831662 6.870074 6.581185 5.751876 4.966101 6.304745 2.909820 2.976706 2.038302 0.000000 2.828889 1.852984 3.137597 4.070323 3.160047 2.901251 4.175461 4.100773 5.823259 5.712613 6.000382 3.056507 3.553767 6.283767 2.343935 4.564632 4.974478 6.326080 6.139465 5.540965 4.682187 6.121617 3.162713 2.919571 2.460223 0.974206 0.000000 4.354710 3.376996 4.541071 5.615240 4.452025 3.940355 5.440062 4.622962 7.323607 6.953676 7.338604 3.574198 4.073593 7.518396 2.629434 5.112834 5.746949 7.765169 7.514413 6.712409 5.918274 7.251497 3.670541 3.811492 2.730543 0.962309 1.554114 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:-.3242,-1.234,-.5852;.7238,-2.1289,-.8367;.0493,.0309,-1.1729;-1.5388,-1.6345,-1.1082;-.4583,-1.0739,.8865;.3257,-.5798,1.4088;-1.38,-.883,1.2697;1.8754,2.2772,.1569;-3.0436,.0046,-1.1147;-2.761,-.4584,1.8013;-3.1758,-.004,1.0248;1.4125,.0615,2.0272;1.4031,1.0172,1.7524;-3.3795,-1.1244,2.116;2.2139,-.3303,1.6375;1.3499,2.5141,.9483;.4664,2.7285,.6135;-3.3964,.681,-.5207;-2.7908,1.4399,-.6054;-1.1433,2.4302,-.7577;-.6651,1.6383,-1.0616;-1.0939,3.0726,-1.4734;2.6512,1.2273,-1.181;1.8713,.7705,-1.5249;3.1546,.5098,-.7659;3.148,-1.2718,.2242;2.4264,-1.7708,-.1993;3.8838,-1.8832,.3284; 0.6859665 0.4693180 0.3967843 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= 3.12D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515127494689 -936.557300207048 -0.042172712359 -936.557533491696 -0.000233284648 -936.557858289338 -0.000324797642 -936.557880680562 -0.000022391224 -936.557881974548 -0.000001293987 -936.557882066092 -0.000000091544 -936.557882081054 -0.000000014961 -936.557882081214 -0.000000000160 -936.557882081343 -0.000000000129 -936.557882081 10 9.335050566273e+02 -4.141689810101e+03 1.311169888135e+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. PT4166.899S Fri May 5 12:00:42 2023 -24.66925 -24.66200 -24.65749 -19.16950 -19.16648 -19.16215 -19.15157 -19.14373 -19.14192 -19.13164 -19.12626 -6.87477 -1.21868 -1.17597 -1.17528 -1.07260 -1.05458 -1.05162 -1.04279 -1.03142 -1.02458 -1.02195 -1.00849 -0.61075 -0.59927 -0.58043 -0.57952 -0.56467 -0.55486 -0.55334 -0.54680 -0.53606 -0.53319 -0.52126 -0.51194 -0.45614 -0.44977 -0.44550 -0.43891 -0.43296 -0.42547 -0.41696 -0.41370 -0.41273 -0.40634 -0.39894 -0.39176 -0.38680 -0.37421 -0.36027 -0.35538 -0.35352 -0.34468 -0.33664 -0.33023 -0.31839 -0.02353 -0.00711 0.00744 0.02967 0.04895 0.05162 0.05912 0.07649 0.08085 0.09163 0.09859 0.10996 0.11904 0.12402 0.12801 0.13144 0.14266 0.14629 0.14813 0.15086 0.15672 0.16352 0.16767 0.17267 0.17980 0.18967 0.19509 0.19720 0.20174 0.20764 0.20988 0.21251 0.21800 0.22029 0.22506 0.23726 0.24151 0.24190 0.24963 0.25595 0.25696 0.26164 0.26881 0.27303 0.27615 0.27997 0.28400 0.29444 0.29941 0.31638 0.32000 0.32459 0.33428 0.34095 0.35236 0.35724 0.36619 0.37337 0.38519 0.38940 0.40297 0.41342 0.43192 0.43886 0.44318 0.45052 0.45932 0.47169 0.47581 0.47707 0.49419 0.49820 0.50219 0.50591 0.51353 0.52001 0.52408 0.53585 0.54037 0.54819 0.55852 0.56163 0.57792 0.58397 0.59362 0.60600 0.62318 0.63030 0.63592 0.64524 0.65278 0.65640 0.67549 0.67905 0.69112 0.69626 0.70440 0.71034 0.71844 0.72313 0.73954 0.74338 0.76204 0.77892 0.79441 0.80001 0.80584 0.82148 0.82822 0.83241 0.83820 0.84664 0.85776 0.86371 0.87761 0.88675 0.89157 0.90262 0.90544 0.91688 0.92468 0.93077 0.93376 0.93993 0.94245 0.94887 0.95542 0.96572 0.97932 0.98724 0.99052 1.00379 1.01031 1.01420 1.01963 1.02198 1.03494 1.04347 1.04882 1.05519 1.06135 1.06893 1.08579 1.09128 1.09363 1.09806 1.11550 1.12274 1.12921 1.13437 1.14063 1.14505 1.14769 1.15827 1.16851 1.17631 1.19141 1.19811 1.21490 1.22703 1.23295 1.24267 1.24872 1.27183 1.28033 1.28679 1.29172 1.30057 1.30967 1.31711 1.31843 1.32926 1.34478 1.34568 1.35601 1.36013 1.36670 1.37846 1.38684 1.39249 1.39854 1.41118 1.41738 1.42372 1.43938 1.44719 1.45138 1.46383 1.46505 1.48268 1.49803 1.50061 1.50934 1.52766 1.53302 1.54053 1.56585 1.57465 1.58881 1.59408 1.60220 1.61317 1.61938 1.63758 1.64485 1.66183 1.67086 1.68991 1.70003 1.72254 1.72691 1.73237 1.76020 1.76996 1.77723 1.80808 1.83165 1.85344 1.86360 1.87511 1.89358 1.90305 1.91861 1.93268 1.95151 1.96189 1.97564 1.98688 2.01330 2.02848 2.07879 2.09867 2.10601 2.11789 2.12960 2.17013 2.18983 2.23795 2.25663 2.27667 2.28321 2.29338 2.35526 2.40357 2.42464 2.50329 2.55593 2.61338 2.63338 2.64727 2.69622 2.70095 2.71906 2.73521 2.74206 2.75842 2.77790 2.78063 2.80189 2.81606 2.83796 2.85560 2.88274 2.90391 2.93288 2.97430 3.02200 3.09231 3.09622 3.13728 3.15256 3.16505 3.18321 3.18827 3.19719 3.22759 3.23565 3.24525 3.25276 3.29791 3.30606 3.31571 3.33302 3.33742 3.35528 3.36841 3.37488 3.38003 3.39178 3.40762 3.41691 3.42153 3.42459 3.43931 3.44574 3.46051 3.47310 3.48231 3.49509 3.50619 3.51207 3.52114 3.52404 3.54741 3.55604 3.57969 3.59575 3.61470 3.64966 3.69975 3.75110 3.77577 3.79471 3.83198 3.86844 3.89086 3.91206 3.93776 3.98257 3.99641 4.00981 4.03847 4.05720 4.10007 4.10605 4.13168 4.14192 4.16417 4.16904 4.18914 4.20335 4.22256 4.25489 4.26481 4.27657 4.27869 4.31444 4.33233 4.34235 4.34747 4.36302 4.37855 4.39315 4.59769 4.60347 4.61685 4.62157 4.64049 4.66641 4.68572 4.68663 4.70105 4.70776 4.71844 4.72605 4.74666 4.75512 4.76810 4.77714 4.78495 4.81385 4.82873 4.83143 4.84609 4.85755 4.87481 4.91268 4.92798 4.93585 4.95661 4.95951 4.98569 4.99385 5.00360 5.02741 5.03715 5.05017 5.05671 5.06370 5.07816 5.09906 5.12856 5.15024 5.15369 5.16148 5.16717 5.18640 5.19463 5.19864 5.20059 5.23809 5.24483 5.25458 5.26818 5.27208 5.27231 5.28441 5.28620 5.29191 5.29781 5.30193 5.31741 5.33522 5.36160 5.37707 5.38841 5.40733 5.41781 5.42741 5.44529 5.45198 5.45964 5.46710 5.47943 5.50298 5.52341 5.53695 5.54695 5.55909 5.57017 5.58995 5.59176 5.59788 5.60658 5.61378 5.61530 5.63858 5.64984 5.69923 5.70955 5.72511 5.72658 5.74403 5.74602 5.75735 5.76474 5.76879 5.79110 5.79534 5.84073 5.88972 5.95683 6.09321 6.45746 6.49010 6.51000 6.53735 6.56801 6.58100 6.63262 6.64072 6.64156 6.65268 6.66363 6.69785 6.70881 6.75774 6.76212 6.80346 6.85019 6.87912 6.90908 6.92803 6.93429 6.94825 6.96432 6.97452 6.98988 6.99431 7.00483 7.01897 7.02764 7.03865 7.05217 7.05617 7.07655 7.10324 7.12856 7.14133 7.17973 7.22215 7.33154 7.36879 7.41815 7.45475 7.48431 7.66133 8.01902 8.06872 14.32482 14.32915 14.36242 14.36422 14.37266 14.37750 14.38399 14.38805 14.39873 14.40127 14.41395 14.41785 14.42075 14.43254 14.43342 14.44056 14.45152 14.45186 14.45588 14.46368 14.46505 14.48297 14.48682 14.60540 14.65472 14.66061 14.67046 14.67805 14.68463 14.69638 14.70753 14.78851 14.90355 15.01971 15.02246 15.04127 15.04602 15.06413 15.07435 15.10513 16.02098 19.32814 19.34857 19.36304 19.37500 19.38011 19.38971 19.41692 19.42004 19.44293 19.47410 19.52641 19.57978 19.60492 19.62141 19.66147 49.98139 49.99339 50.00684 50.02241 50.02804 50.04653 50.05815 50.13484 66.98126 67.05587 67.07915 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 1.124593 -0.409899 -0.491865 -0.353327 -1.115094 0.698560 0.613621 0.335266 0.265282 -0.710671 0.442552 -0.733574 0.437530 0.238518 0.288398 -0.643031 0.301496 -0.599136 0.349828 -0.704763 0.409551 0.258171 -0.547994 0.264205 0.281149 -0.606352 0.326486 0.280500 -0.00000 0.3360 -1.0151 -0.3192 1.1159 -65.9731 -73.5542 -77.8808 -9.2169 -1.4250 -11.0853 6.4962 -1.0848 -5.4114 -9.2169 -1.4250 -11.0853 44.6165 2.0823 -21.1381 -8.2362 -66.9337 29.2756 -21.9924 -2.2544 -12.3169 14.2492 -1667.3379 -1010.1494 -674.0888 -62.7630 -31.6069 -106.5884 -91.4786 -11.3002 -30.7849 -428.7895 -406.2979 -264.1150 -33.6927 -2.8244 -4.7241 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF108 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5578821 RMSD=2.674e-09 Dipole=0.0836774,-0.4265288,0.061788 Quadrupole=3.1765342,-6.215237,3.0387028,-8.7199428,1.3769661,-5.4014589 PG=C01 [X(B1F3H16O8)] 0 -0.4669712728 -1.2446746171 0.0653251899 0 0.465647058 -2.2867180036 0.1464740414 0 -0.1094483065 -0.4451806574 -1.0825852275 0 -1.7734509517 -1.6732491894 -0.0713645346 0 -0.3530203398 -0.4192415457 1.2962915331 0 0.5354027171 0.1487494516 1.4365347872 0 -1.1868663038 0.0449528877 1.6456212353 0 2.0505077628 1.8948557244 -1.168655591 0 -3.1480091026 -0.0312112972 -0.675737558 0 -2.4338525362 0.8435055108 2.0669634135 0 -2.9365686484 0.9475457107 1.2196001685 0 1.7472213039 0.8498561637 1.5584851652 0 1.7572549623 1.5693006759 0.8719894262 0 -3.0366831075 0.4809350261 2.7228002504 0 2.4482128992 0.2215551891 1.3107686682 0 1.6752613786 2.5319098056 -0.5268481395 0 0.7657407575 2.6866690744 -0.8224759203 0 -3.3557322208 0.8809135018 -0.4315550713 0 -2.7226220524 1.4312604181 -0.9277534727 0 -1.0587452252 2.0165377148 -1.7070078718 0 -0.6888497852 1.1172775204 -1.6566774022 0 -1.0821063715 2.252261442 -2.6404474512 0 2.5310235999 0.2603249764 -1.9377865394 0 1.6777023276 -0.1944885367 -1.9393960775 0 3.045808271 -0.2510517417 -1.2943538201 0 3.0797814686 -1.3726214584 0.407293673 0 2.2682527485 -1.9084554854 0.3491543836 0 3.7806820289 -1.9621602481 0.7026270663